diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 53e8563107..40baf33943 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -92,6 +92,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dft_siosi3 let "myexit+=$?" +./runtests.mpi.unix procs $np adft_he2+ +let "myexit+=$?" ./runtests.mpi.unix procs $np adft_siosi3 let "myexit+=$?" ./runtests.mpi.unix procs $np dft_cr2 @@ -192,6 +194,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_ac_co let "myexit+=$?" +./runtests.mpi.unix procs $np h2o_bnl2007_tddft +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_xdm1 let "myexit+=$?" ./runtests.mpi.unix procs $np natom_iorb @@ -765,6 +769,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np rt_tddft_dplot let "myexit+=$?" +./runtests.mpi.unix procs $np metagga_li4h4_1_m05_0 +let "myexit+=$?" if [[ "$what" != "flaky" ]]; then echo echo "the number of failed tests is" $myexit diff --git a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw index ca8424d4cf..9bbf88b96e 100644 --- a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw +++ b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw @@ -1,14 +1,14 @@ echo start metagga_dat geometry - li 0.01002691 -0.94366842 1.43225550 - h -1.37286946 0.02420936 0.52629308 - h -0.02940706 3.13404608 -1.03053445 - h 1.37316029 0.05159532 0.52604548 - li 1.94807292 -1.21726078 -0.71290509 - li -0.01236479 1.28755446 0.09274502 - li -1.92253586 -1.25587660 -0.71259553 - h -0.03460612 3.40646322 -0.30519899 + li 1.41886094 -0.97519294 -0.00213685 + h 0.52227920 0.01448403 -1.37641561 + h -0.99294465 3.13015382 -0.16071498 + h 0.52812846 0.02093224 1.36933229 + li -0.72646082 -1.23567921 1.93800611 + li 0.10745306 1.27247387 -0.00525518 + li -0.73084646 -1.24632666 -1.93625430 + h -0.26448317 3.39416572 0.20706284 end charge +1 @@ -36,4 +36,4 @@ driver end task dft optimize -task dft frequencies numerical +task dft frequencies diff --git a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out index d3cb7e3fc3..91950f1a05 100644 --- a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out +++ b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out @@ -1,20 +1,20 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== echo start metagga_dat geometry - li -0.17036785 -1.98851350 -0.18507277 - h -1.01806151 -0.68248269 0.95329029 - h 1.01857781 2.53447495 1.00947394 - h 0.94209146 -0.66236475 -1.03431540 - li -0.01062190 -0.52136326 -2.65460581 - li 0.44732563 0.45170443 0.44804325 - li -2.65441252 -0.54556895 0.02865581 - h 1.47021538 2.12430588 1.46349018 + li 1.41886094 -0.97519294 -0.00213685 + h 0.52227920 0.01448403 -1.37641561 + h -0.99294465 3.13015382 -0.16071498 + h 0.52812846 0.02093224 1.36933229 + li -0.72646082 -1.23567921 1.93800611 + li 0.10745306 1.27247387 -0.00525518 + li -0.73084646 -1.24632666 -1.93625430 + h -0.26448317 3.39416572 0.20706284 end charge +1 @@ -28,6 +28,8 @@ dft direct odft mult 2 + grid fine + convergence energy 1d-8 xc xm05 maxiter 100 print low @@ -40,32 +42,32 @@ driver end task dft optimize -task dft frequencies numerical +task dft frequencies ================================================================================ - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -81,21 +83,21 @@ task dft frequencies numerical Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Fri Apr 8 13:00:04 2022 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Dec 22 15:47:19 2025 - compiled = Fri_Apr_08_11:52:45_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3640-g2b2ee1532b - ga revision = 5.8.1 + compiled = Mon_Dec_22_14:15:38_2025 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw prefix = metagga_dat. data base = ./metagga_dat.db status = startup - nproc = 4 + nproc = 5 time left = -1s @@ -103,27 +105,27 @@ task dft frequencies numerical Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -134,154 +136,154 @@ task dft frequencies numerical auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 4 5 6 7 - cluster 2: 3 8 - Connecting clusters 1 2 via atoms 6 8 r = 2.21 + cluster 1: 1 2 4 5 6 7 + cluster 2: 3 8 + Connecting clusters 1 2 via atoms 6 8 r = 2.16 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01175668 -0.94182900 1.43385605 - 2 h 1.0000 -1.39693485 0.01940696 0.53286488 - 3 h 1.0000 -0.02340414 3.20836646 -1.03040844 - 4 h 1.0000 1.39448563 0.05330213 0.53095852 - 5 li 3.0000 1.89541199 -1.26848035 -0.71597734 - 6 li 3.0000 -0.01558378 1.27781462 0.08868715 - 7 li 3.0000 -1.87132331 -1.31103659 -0.71461837 - 8 h 1.0000 -0.03493139 3.44951840 -0.30925743 - + 1 li 3.0000 0.13257940 0.96667326 1.41874016 + 2 h 1.0000 -1.36522107 0.16984278 0.52788867 + 3 h 1.0000 -0.58281575 -3.07967626 -0.99188022 + 4 h 1.0000 1.35505258 -0.20337315 0.52255489 + 5 li 3.0000 2.08141841 0.96652607 -0.73449921 + 6 li 3.0000 -0.17610917 -1.25987892 0.10764017 + 7 li 3.0000 -1.75667512 1.49466863 -0.72310576 + 8 h 1.0000 -0.25065631 -3.39076049 -0.26488940 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9486909257 + Effective nuclear repulsion energy (a.u.) 19.9211429500 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 -0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.92877 - 2 Stretch 1 4 1.92807 - 3 Stretch 1 5 2.87692 - 4 Stretch 1 6 2.59558 - 5 Stretch 1 7 2.88067 - 6 Stretch 2 6 1.92068 - 7 Stretch 2 7 1.88450 - 8 Stretch 3 8 0.76049 - 9 Stretch 4 5 1.88491 - 10 Stretch 4 6 1.91920 - 11 Stretch 6 8 2.20795 - 12 Bend 1 2 6 84.79508 - 13 Bend 1 2 7 98.11949 - 14 Bend 1 4 5 97.95807 - 15 Bend 1 4 6 84.85449 - 16 Bend 1 5 4 41.58512 - 17 Bend 1 6 8 159.16737 - 18 Bend 1 6 2 47.73440 - 19 Bend 1 6 4 47.71725 - 20 Bend 1 7 2 41.51731 - 21 Bend 2 1 4 92.74010 - 22 Bend 2 1 5 100.70261 - 23 Bend 2 1 6 47.47052 - 24 Bend 2 1 7 40.36320 - 25 Bend 2 6 8 132.82896 - 26 Bend 2 6 4 93.27240 - 27 Bend 3 8 6 81.88742 - 28 Bend 4 1 5 40.45681 - 29 Bend 4 1 6 47.42826 - 30 Bend 4 1 7 100.70138 - 31 Bend 4 6 8 132.49542 - 32 Bend 5 1 6 73.54385 - 33 Bend 5 1 7 81.72761 - 34 Bend 5 4 6 119.35532 - 35 Bend 6 1 7 73.51238 - 36 Bend 6 2 7 119.37449 - 37 Torsion 1 2 6 8 -151.59782 - 38 Torsion 1 2 6 4 15.72348 - 39 Torsion 1 4 6 8 151.66239 - 40 Torsion 1 4 6 2 -15.72787 - 41 Torsion 1 5 4 6 -88.55188 - 42 Torsion 1 6 8 3 178.81667 - 43 Torsion 1 6 2 7 -96.40015 - 44 Torsion 1 6 4 5 96.24846 - 45 Torsion 1 7 2 6 88.57601 - 46 Torsion 2 1 4 5 -103.32121 - 47 Torsion 2 1 4 6 15.65234 - 48 Torsion 2 1 5 4 81.56724 - 49 Torsion 2 1 6 8 101.22094 - 50 Torsion 2 1 6 4 -158.54967 - 51 Torsion 2 6 8 3 -99.38322 - 52 Torsion 2 6 1 4 158.54967 - 53 Torsion 2 6 1 5 122.25699 - 54 Torsion 2 6 1 7 36.21536 - 55 Torsion 2 6 4 5 80.52058 - 56 Torsion 2 7 1 4 -81.53452 - 57 Torsion 2 7 1 5 -117.44052 - 58 Torsion 2 7 1 6 -42.24388 - 59 Torsion 3 8 6 4 97.90553 - 60 Torsion 4 1 2 6 -15.64147 - 61 Torsion 4 1 2 7 103.34074 - 62 Torsion 4 1 6 8 -100.22939 - 63 Torsion 4 5 1 6 42.20459 - 64 Torsion 4 5 1 7 117.36607 - 65 Torsion 4 6 1 5 -36.29269 - 66 Torsion 4 6 1 7 -122.33432 - 67 Torsion 4 6 2 7 -80.67666 - 68 Torsion 5 1 2 6 -55.62701 - 69 Torsion 5 1 2 7 63.35521 - 70 Torsion 5 1 4 6 118.97355 - 71 Torsion 5 1 6 8 -136.52207 - 72 Torsion 5 4 1 6 -118.97355 - 73 Torsion 5 4 1 7 -63.43180 - 74 Torsion 5 4 6 8 -112.08916 - 75 Torsion 6 1 2 7 118.98222 - 76 Torsion 6 2 1 7 -118.98222 - 77 Torsion 6 4 1 7 55.54175 - 78 Torsion 7 1 6 8 137.43630 - 79 Torsion 7 2 6 8 112.00203 - - + 1 Stretch 1 2 1.91624 + 2 Stretch 1 4 1.91484 + 3 Stretch 1 5 2.90421 + 4 Stretch 1 6 2.60227 + 5 Stretch 1 7 2.90440 + 6 Stretch 2 6 1.90649 + 7 Stretch 2 7 1.86370 + 8 Stretch 3 8 0.85768 + 9 Stretch 4 5 1.86453 + 10 Stretch 4 6 1.90599 + 11 Stretch 6 8 2.16448 + 12 Bend 1 2 6 85.80208 + 13 Bend 1 2 7 100.40688 + 14 Bend 1 4 5 100.41924 + 15 Bend 1 4 6 85.85497 + 16 Bend 1 5 4 40.42561 + 17 Bend 1 6 8 158.92904 + 18 Bend 1 6 2 47.25617 + 19 Bend 1 6 4 47.21506 + 20 Bend 1 7 2 40.45990 + 21 Bend 2 1 4 91.56676 + 22 Bend 2 1 5 100.35837 + 23 Bend 2 1 6 46.94175 + 24 Bend 2 1 7 39.13322 + 25 Bend 2 6 8 139.00253 + 26 Bend 2 6 4 92.14247 + 27 Bend 3 8 6 78.58874 + 28 Bend 4 1 5 39.15515 + 29 Bend 4 1 6 46.92997 + 30 Bend 4 1 7 100.44087 + 31 Bend 4 6 8 127.64997 + 32 Bend 5 1 6 72.90287 + 33 Bend 5 1 7 83.67014 + 34 Bend 5 4 6 120.93022 + 35 Bend 6 1 7 72.95245 + 36 Bend 6 2 7 121.07321 + 37 Torsion 1 2 6 8 150.87810 + 38 Torsion 1 2 6 4 -16.23365 + 39 Torsion 1 4 6 8 -153.10508 + 40 Torsion 1 4 6 2 16.24472 + 41 Torsion 1 5 4 6 91.40421 + 42 Torsion 1 6 8 3 170.20710 + 43 Torsion 1 6 2 7 99.62719 + 44 Torsion 1 6 4 5 -99.66917 + 45 Torsion 1 7 2 6 -91.36249 + 46 Torsion 2 1 4 5 104.55310 + 47 Torsion 2 1 4 6 -16.15442 + 48 Torsion 2 1 5 4 -79.60379 + 49 Torsion 2 1 6 8 -117.37340 + 50 Torsion 2 1 6 4 157.62627 + 51 Torsion 2 6 8 3 73.98766 + 52 Torsion 2 6 1 4 -157.62627 + 53 Torsion 2 6 1 5 -123.01619 + 54 Torsion 2 6 1 7 -34.52517 + 55 Torsion 2 6 4 5 -83.42444 + 56 Torsion 2 7 1 4 79.48887 + 57 Torsion 2 7 1 5 115.02276 + 58 Torsion 2 7 1 6 41.00711 + 59 Torsion 3 8 6 4 -122.36319 + 60 Torsion 4 1 2 6 16.15123 + 61 Torsion 4 1 2 7 -104.69239 + 62 Torsion 4 1 6 8 85.00032 + 63 Torsion 4 5 1 6 -41.08136 + 64 Torsion 4 5 1 7 -115.15025 + 65 Torsion 4 6 1 5 34.61008 + 66 Torsion 4 6 1 7 123.10110 + 67 Torsion 4 6 2 7 83.39354 + 68 Torsion 5 1 2 6 54.56156 + 69 Torsion 5 1 2 7 -66.28207 + 70 Torsion 5 1 4 6 -120.70752 + 71 Torsion 5 1 6 8 119.61040 + 72 Torsion 5 4 1 6 120.70752 + 73 Torsion 5 4 1 7 66.18092 + 74 Torsion 5 4 6 8 107.22576 + 75 Torsion 6 1 2 7 -120.84363 + 76 Torsion 6 2 1 7 120.84363 + 77 Torsion 6 4 1 7 -54.52660 + 78 Torsion 7 1 6 8 -151.89857 + 79 Torsion 7 2 6 8 -109.49471 + + XYZ format geometry ------------------- 8 geometry - li 0.01175668 -0.94182900 1.43385605 - h -1.39693485 0.01940696 0.53286488 - h -0.02340414 3.20836646 -1.03040844 - h 1.39448563 0.05330213 0.53095852 - li 1.89541199 -1.26848035 -0.71597734 - li -0.01558378 1.27781462 0.08868715 - li -1.87132331 -1.31103659 -0.71461837 - h -0.03493139 3.44951840 -0.30925743 - + li 0.13257940 0.96667326 1.41874016 + h -1.36522107 0.16984278 0.52788867 + h -0.58281575 -3.07967626 -0.99188022 + h 1.35505258 -0.20337315 0.52255489 + li 2.08141841 0.96652607 -0.73449921 + li -0.17610917 -1.25987892 0.10764017 + li -1.75667512 1.49466863 -0.72310576 + h -0.25065631 -3.39076049 -0.26488940 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 6 li | 1 li | 4.90494 | 2.59558 + 6 li | 1 li | 4.91758 | 2.60227 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -306,16 +308,16 @@ task dft frequencies numerical * Weigend Coulomb Fitting on all atoms - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -339,7 +341,7 @@ task dft frequencies numerical Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -357,54 +359,54 @@ task dft frequencies numerical 66 67 68 69 70 71 72 73 74 75 76 77 78 79 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01175668 -0.94182900 1.43385605 - 2 h 1.0000 -1.39693485 0.01940696 0.53286488 - 3 h 1.0000 -0.02340414 3.20836646 -1.03040844 - 4 h 1.0000 1.39448563 0.05330213 0.53095852 - 5 li 3.0000 1.89541199 -1.26848035 -0.71597734 - 6 li 3.0000 -0.01558378 1.27781462 0.08868715 - 7 li 3.0000 -1.87132331 -1.31103659 -0.71461837 - 8 h 1.0000 -0.03493139 3.44951840 -0.30925743 - + 1 li 3.0000 0.13257940 0.96667326 1.41874016 + 2 h 1.0000 -1.36522107 0.16984278 0.52788867 + 3 h 1.0000 -0.58281575 -3.07967626 -0.99188022 + 4 h 1.0000 1.35505258 -0.20337315 0.52255489 + 5 li 3.0000 2.08141841 0.96652607 -0.73449921 + 6 li 3.0000 -0.17610917 -1.25987892 0.10764017 + 7 li 3.0000 -1.75667512 1.49466863 -0.72310576 + 8 h 1.0000 -0.25065631 -3.39076049 -0.26488940 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9486909257 + Effective nuclear repulsion energy (a.u.) 19.9211429500 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 -0.0000000000 - - + -0.0000000000 0.0000000000 0.0000000000 + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- li (Lithium) @@ -416,18 +418,18 @@ task dft frequencies numerical 1 S 9.05599444E+00 0.202688 1 S 2.45030091E+00 0.486066 1 S 7.22095719E-01 0.436270 - + 2 S 5.28108847E-02 1.000000 - + 3 S 2.09609488E-02 1.000000 - + 4 P 1.45000000E+00 0.258600 4 P 3.00000000E-01 1.000000 - + 5 P 8.20000000E-02 1.000000 - + 6 P 2.63476625E-02 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -435,13 +437,13 @@ task dft frequencies numerical 1 S 1.30107010E+01 0.019682 1 S 1.96225720E+00 0.137965 1 S 4.44537960E-01 0.478319 - + 2 S 1.21949620E-01 1.000000 - + 3 P 8.00000000E-01 1.000000 - - 4 P 1.17040991E-01 1.000000 - + + 4 P 1.17040990E-01 1.000000 + Summary of "ao basis" -> "ao basis" (spherical) @@ -462,41 +464,41 @@ task dft frequencies numerical 1 S 1.62934274E+02 0.054218 1 S 5.73246735E+01 0.177678 1 S 2.16427314E+01 0.418115 - 1 S 8.73453750E+00 0.653525 + 1 S 8.73453750E+00 0.653524 1 S 3.74910390E+00 0.549262 1 S 1.70067540E+00 0.170143 - + 2 S 8.09085900E-01 1.000000 - + 3 S 4.00093300E-01 1.000000 - + 4 S 2.03579300E-01 1.000000 - + 5 S 1.05420100E-01 1.000000 - + 6 S 5.49139000E-02 1.000000 - + 7 P 1.07024696E+01 0.007292 7 P 3.65515430E+00 0.006094 - + 8 P 1.24640130E+00 1.000000 - + 9 P 4.24628200E-01 1.000000 - + 10 P 1.44619200E-01 1.000000 - + 11 D 1.15106470E+00 -0.001431 11 D 6.01911200E-01 0.003897 - + 12 D 3.10957300E-01 1.000000 - + 13 D 1.60003200E-01 1.000000 - + 14 F 5.96791800E-01 0.001049 14 F 1.79068700E-01 0.000647 - + 15 G 1.04601300E+00 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -504,16 +506,16 @@ task dft frequencies numerical 1 S 1.56752927E+01 0.018689 1 S 3.60635780E+00 0.063167 1 S 1.20800160E+00 0.120461 - + 2 S 4.72679400E-01 1.000000 - + 3 S 2.01810000E-01 1.000000 - + 4 P 2.02813650E+00 1.000000 4 P 5.35873000E-01 1.000000 - + 5 D 2.21651240E+00 1.000000 - + Summary of "cd basis" -> "cd basis" (spherical) @@ -524,30 +526,58 @@ task dft frequencies numerical h Weigend Coulomb Fitting 5 11 3s1p1d - + Caching 1-el integrals - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.8955523920 -5.18D+01 1.15D-02 3.52D-02 1.3 + 6.54D-03 3.07D-02 + d= 0,ls=0.0,diis 2 -31.9143512203 -1.88D-02 5.12D-03 1.15D-02 2.1 + 2.76D-03 1.09D-02 + d= 0,ls=0.0,diis 3 -31.9278108696 -1.35D-02 1.82D-03 2.06D-03 3.0 + 7.64D-04 1.56D-03 + d= 0,ls=0.0,diis 4 -31.9306145017 -2.80D-03 7.54D-04 4.27D-05 3.9 + 1.93D-04 3.03D-05 + d= 0,ls=0.0,diis 5 -31.9306524381 -3.79D-05 3.59D-04 1.10D-05 4.9 + 6.60D-05 6.31D-06 Resetting Diis + d= 0,ls=0.0,diis 6 -31.9306641922 -1.18D-05 1.58D-04 3.42D-06 5.8 + 2.52D-05 1.86D-06 + d= 0,ls=0.0,diis 7 -31.9306696341 -5.44D-06 3.57D-05 6.75D-08 6.7 + 7.67D-06 5.28D-08 + d= 0,ls=0.0,diis 8 -31.9306695365 9.75D-08 2.77D-05 1.20D-07 7.6 + 4.24D-06 7.46D-08 + d= 0,ls=0.0,diis 9 -31.9306697356 -1.99D-07 4.58D-06 3.56D-09 8.5 + 8.80D-07 1.90D-09 + d= 0,ls=0.0,diis 10 -31.9306697411 -5.50D-09 8.25D-07 9.07D-11 9.5 + 2.48D-07 8.56D-11 - Total DFT energy = -31.933794407138 - One electron energy = -78.795937214584 - Coulomb energy = 35.307441610444 - Exchange-Corr. energy = -8.393989728667 - Nuclear repulsion energy = 19.948690925669 + Total DFT energy = -31.930669741122 + One electron energy = -78.788728964328 + Coulomb energy = 35.307973449517 + Exchange-Corr. energy = -8.371057176325 + Nuclear repulsion energy = 19.921142950014 - Numeric. integr. density = 14.999987342320 + Numeric. integr. density = 15.000002999501 - Total iterative time = 8.5s + Total iterative time = 9.1s -------------------------- Expectation value of S2: -------------------------- - = 0.7512 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -556,20 +586,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.022217 -1.779799 2.709595 0.000056 -0.000361 -0.000715 - 2 h -2.639824 0.036674 1.006969 -0.001292 0.000685 0.000685 - 3 h -0.044227 6.062933 -1.947190 -0.000148 0.003766 0.009188 - 4 h 2.635196 0.100726 1.003366 0.001246 0.000783 0.000680 - 5 li 3.581809 -2.397080 -1.353001 -0.000498 -0.000610 -0.000205 - 6 li -0.029449 2.414720 0.167594 0.000019 -0.000852 0.000189 - 7 li -3.536288 -2.477500 -1.350433 0.000462 -0.000587 -0.000253 - 8 h -0.066011 6.518645 -0.584412 0.000155 -0.002824 -0.009569 - - no constraints, skipping 0.0000000000000000 + 1 li 0.250539 1.826748 2.681030 0.000020 -0.000001 0.000003 + 2 h -2.579894 0.320956 0.997565 0.000015 -0.000097 -0.000023 + 3 h -1.101362 -5.819744 -1.874382 -0.015985 0.015206 -0.035162 + 4 h 2.560678 -0.384320 0.987486 -0.000060 -0.000081 -0.000022 + 5 li 3.933310 1.826469 -1.388002 0.000001 0.000015 -0.000015 + 6 li -0.332798 -2.380826 0.203410 0.000019 -0.000037 -0.000023 + 7 li -3.319635 2.824514 -1.366472 -0.000018 0.000012 0.000001 + 8 h -0.473672 -6.407608 -0.500568 0.016008 -0.015017 0.035242 + + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -31.93379441 0.0D+00 0.00991 0.00113 0.00000 0.00000 12.1 +@ 0 -31.93066974 0.0D+00 0.04151 0.00467 0.00000 0.00000 12.0 @@ -578,191 +608,476 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92877 0.00019 - 2 Stretch 1 4 1.92807 0.00018 - 3 Stretch 1 5 2.87692 0.00007 - 4 Stretch 1 6 2.59558 0.00025 - 5 Stretch 1 7 2.88067 0.00011 - 6 Stretch 2 6 1.92068 0.00027 - 7 Stretch 2 7 1.88450 0.00026 - 8 Stretch 3 8 0.76049 -0.00991 - 9 Stretch 4 5 1.88491 0.00025 - 10 Stretch 4 6 1.91920 0.00024 - 11 Stretch 6 8 2.20795 0.00100 - 12 Bend 1 2 6 84.79508 -0.00004 - 13 Bend 1 2 7 98.11949 -0.00019 - 14 Bend 1 4 5 97.95807 -0.00020 - 15 Bend 1 4 6 84.85449 -0.00002 - 16 Bend 1 5 4 41.58512 0.00009 - 17 Bend 1 6 8 159.16737 0.00007 - 18 Bend 1 6 2 47.73440 -0.00000 - 19 Bend 1 6 4 47.71725 -0.00000 - 20 Bend 1 7 2 41.51731 0.00008 - 21 Bend 2 1 4 92.74010 0.00009 - 22 Bend 2 1 5 100.70261 0.00008 - 23 Bend 2 1 6 47.47052 0.00004 - 24 Bend 2 1 7 40.36320 0.00011 - 25 Bend 2 6 8 132.82896 -0.00000 - 26 Bend 2 6 4 93.27240 0.00001 - 27 Bend 3 8 6 81.88742 0.00050 - 28 Bend 4 1 5 40.45681 0.00012 - 29 Bend 4 1 6 47.42826 0.00003 - 30 Bend 4 1 7 100.70138 0.00008 - 31 Bend 4 6 8 132.49542 -0.00000 - 32 Bend 5 1 6 73.54385 0.00008 - 33 Bend 5 1 7 81.72761 -0.00005 - 34 Bend 5 4 6 119.35532 -0.00006 - 35 Bend 6 1 7 73.51238 0.00009 - 36 Bend 6 2 7 119.37449 -0.00006 - 37 Torsion 1 2 6 8 -151.59782 -0.00009 - 38 Torsion 1 2 6 4 15.72348 -0.00007 - 39 Torsion 1 4 6 8 151.66239 0.00009 - 40 Torsion 1 4 6 2 -15.72787 0.00007 - 41 Torsion 1 5 4 6 -88.55188 0.00015 - 42 Torsion 1 6 8 3 178.81667 -0.00000 - 43 Torsion 1 6 2 7 -96.40015 0.00023 - 44 Torsion 1 6 4 5 96.24846 -0.00024 - 45 Torsion 1 7 2 6 88.57601 -0.00016 - 46 Torsion 2 1 4 5 -103.32121 -0.00000 - 47 Torsion 2 1 4 6 15.65234 -0.00006 - 48 Torsion 2 1 5 4 81.56724 0.00008 - 49 Torsion 2 1 6 8 101.22094 -0.00004 - 50 Torsion 2 1 6 4 -158.54967 -0.00010 - 51 Torsion 2 6 8 3 -99.38322 0.00002 - 52 Torsion 2 6 1 4 158.54967 0.00010 - 53 Torsion 2 6 1 5 122.25699 -0.00001 - 54 Torsion 2 6 1 7 36.21536 0.00010 - 55 Torsion 2 6 4 5 80.52058 -0.00017 - 56 Torsion 2 7 1 4 -81.53452 -0.00007 - 57 Torsion 2 7 1 5 -117.44052 -0.00014 - 58 Torsion 2 7 1 6 -42.24388 -0.00004 - 59 Torsion 3 8 6 4 97.90553 -0.00002 - 60 Torsion 4 1 2 6 -15.64147 0.00006 - 61 Torsion 4 1 2 7 103.34074 0.00000 - 62 Torsion 4 1 6 8 -100.22939 0.00005 - 63 Torsion 4 5 1 6 42.20459 0.00003 - 64 Torsion 4 5 1 7 117.36607 0.00013 - 65 Torsion 4 6 1 5 -36.29269 -0.00010 - 66 Torsion 4 6 1 7 -122.33432 0.00000 - 67 Torsion 4 6 2 7 -80.67666 0.00016 - 68 Torsion 5 1 2 6 -55.62701 -0.00007 - 69 Torsion 5 1 2 7 63.35521 -0.00012 - 70 Torsion 5 1 4 6 118.97355 -0.00006 - 71 Torsion 5 1 6 8 -136.52207 -0.00005 - 72 Torsion 5 4 1 6 -118.97355 0.00006 - 73 Torsion 5 4 1 7 -63.43180 0.00012 - 74 Torsion 5 4 6 8 -112.08916 -0.00015 - 75 Torsion 6 1 2 7 118.98222 -0.00006 - 76 Torsion 6 2 1 7 -118.98222 0.00006 - 77 Torsion 6 4 1 7 55.54175 0.00006 - 78 Torsion 7 1 6 8 137.43630 0.00005 - 79 Torsion 7 2 6 8 112.00203 0.00014 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91624 -0.00000 + 2 Stretch 1 4 1.91484 -0.00001 + 3 Stretch 1 5 2.90421 0.00000 + 4 Stretch 1 6 2.60227 -0.00004 + 5 Stretch 1 7 2.90440 0.00001 + 6 Stretch 2 6 1.90649 -0.00004 + 7 Stretch 2 7 1.86370 0.00001 + 8 Stretch 3 8 0.85768 0.04151 + 9 Stretch 4 5 1.86453 0.00002 + 10 Stretch 4 6 1.90599 -0.00005 + 11 Stretch 6 8 2.16448 -0.00020 + 12 Bend 1 2 6 85.80208 -0.00001 + 13 Bend 1 2 7 100.40688 0.00000 + 14 Bend 1 4 5 100.41924 -0.00000 + 15 Bend 1 4 6 85.85497 -0.00000 + 16 Bend 1 5 4 40.42561 -0.00001 + 17 Bend 1 6 8 158.92904 -0.00000 + 18 Bend 1 6 2 47.25617 0.00002 + 19 Bend 1 6 4 47.21506 0.00001 + 20 Bend 1 7 2 40.45990 -0.00000 + 21 Bend 2 1 4 91.56676 -0.00002 + 22 Bend 2 1 5 100.35837 -0.00001 + 23 Bend 2 1 6 46.94175 -0.00001 + 24 Bend 2 1 7 39.13322 0.00000 + 25 Bend 2 6 8 139.00253 -0.00002 + 26 Bend 2 6 4 92.14247 0.00003 + 27 Bend 3 8 6 78.58874 -0.00014 + 28 Bend 4 1 5 39.15515 0.00001 + 29 Bend 4 1 6 46.92997 -0.00001 + 30 Bend 4 1 7 100.44087 -0.00001 + 31 Bend 4 6 8 127.64997 -0.00001 + 32 Bend 5 1 6 72.90287 -0.00000 + 33 Bend 5 1 7 83.67014 -0.00001 + 34 Bend 5 4 6 120.93022 -0.00000 + 35 Bend 6 1 7 72.95245 -0.00000 + 36 Bend 6 2 7 121.07321 0.00000 + 37 Torsion 1 2 6 8 150.87810 0.00001 + 38 Torsion 1 2 6 4 -16.23365 -0.00000 + 39 Torsion 1 4 6 8 -153.10508 -0.00000 + 40 Torsion 1 4 6 2 16.24472 0.00000 + 41 Torsion 1 5 4 6 91.40421 -0.00000 + 42 Torsion 1 6 8 3 170.20710 0.00002 + 43 Torsion 1 6 2 7 99.62719 -0.00000 + 44 Torsion 1 6 4 5 -99.66917 0.00000 + 45 Torsion 1 7 2 6 -91.36249 0.00001 + 46 Torsion 2 1 4 5 104.55310 0.00000 + 47 Torsion 2 1 4 6 -16.15442 0.00000 + 48 Torsion 2 1 5 4 -79.60379 0.00001 + 49 Torsion 2 1 6 8 -117.37340 0.00001 + 50 Torsion 2 1 6 4 157.62627 0.00000 + 51 Torsion 2 6 8 3 73.98766 0.00002 + 52 Torsion 2 6 1 4 -157.62627 -0.00000 + 53 Torsion 2 6 1 5 -123.01619 0.00000 + 54 Torsion 2 6 1 7 -34.52517 -0.00000 + 55 Torsion 2 6 4 5 -83.42444 0.00000 + 56 Torsion 2 7 1 4 79.48887 -0.00002 + 57 Torsion 2 7 1 5 115.02276 -0.00001 + 58 Torsion 2 7 1 6 41.00711 -0.00001 + 59 Torsion 3 8 6 4 -122.36319 0.00003 + 60 Torsion 4 1 2 6 16.15123 -0.00001 + 61 Torsion 4 1 2 7 -104.69239 -0.00001 + 62 Torsion 4 1 6 8 85.00032 0.00000 + 63 Torsion 4 5 1 6 -41.08136 0.00001 + 64 Torsion 4 5 1 7 -115.15025 0.00001 + 65 Torsion 4 6 1 5 34.61008 0.00001 + 66 Torsion 4 6 1 7 123.10110 0.00000 + 67 Torsion 4 6 2 7 83.39354 -0.00000 + 68 Torsion 5 1 2 6 54.56156 -0.00000 + 69 Torsion 5 1 2 7 -66.28207 -0.00000 + 70 Torsion 5 1 4 6 -120.70752 0.00000 + 71 Torsion 5 1 6 8 119.61040 0.00001 + 72 Torsion 5 4 1 6 120.70752 -0.00000 + 73 Torsion 5 4 1 7 66.18092 0.00000 + 74 Torsion 5 4 6 8 107.22576 0.00000 + 75 Torsion 6 1 2 7 -120.84363 -0.00000 + 76 Torsion 6 2 1 7 120.84363 0.00000 + 77 Torsion 6 4 1 7 -54.52660 0.00001 + 78 Torsion 7 1 6 8 -151.89857 0.00001 + 79 Torsion 7 2 6 8 -109.49471 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 12.4 - Time prior to 1st pass: 12.4 + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9331298438 -5.19D+01 1.01D-03 1.04D-03 13.1 + 7.69D-04 1.02D-03 + d= 0,ls=0.0,diis 2 -31.9337563034 -6.26D-04 3.41D-04 2.42D-04 14.0 + 2.45D-04 2.36D-04 + d= 0,ls=0.0,diis 3 -31.9339940343 -2.38D-04 2.54D-04 7.74D-06 14.9 + 8.44D-05 5.49D-06 + d= 0,ls=0.0,diis 4 -31.9340004383 -6.40D-06 1.37D-04 2.30D-06 15.8 + 2.30D-05 1.28D-06 + d= 0,ls=0.0,diis 5 -31.9340042517 -3.81D-06 2.71D-05 5.59D-08 16.7 + 6.63D-06 3.31D-08 + d= 0,ls=0.0,diis 6 -31.9340043332 -8.15D-08 6.44D-06 6.55D-09 17.6 + 1.55D-06 3.17D-09 + d= 0,ls=0.0,diis 7 -31.9340043429 -9.68D-09 9.80D-07 3.20D-10 18.5 + 5.60D-07 2.99D-10 - Total DFT energy = -31.933952370635 - One electron energy = -78.793572963976 - Coulomb energy = 35.306992028374 - Exchange-Corr. energy = -8.388934786349 - Nuclear repulsion energy = 19.941563351316 + Total DFT energy = -31.934004342875 + One electron energy = -78.905342576355 + Coulomb energy = 35.363183674553 + Exchange-Corr. energy = -8.397317165539 + Nuclear repulsion energy = 20.005471724466 - Numeric. integr. density = 14.999986510011 + Numeric. integr. density = 15.000000901840 - Total iterative time = 4.9s + Total iterative time = 6.3s -------------------------- Expectation value of S2: -------------------------- - = 0.7512 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + Line search: - step= 1.00 grad=-4.1D-04 hess= 2.6D-04 energy= -31.933952 mode=downhill - new step= 0.81 predicted energy= -31.933962 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-7.9D-03 hess= 4.6D-03 energy= -31.934004 mode=downhill + new step= 0.87 predicted energy= -31.934087 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01171788 -0.94226709 1.43326777 - 2 h 1.0000 -1.39519216 0.02009614 0.53310014 - 3 h 1.0000 -0.02327480 3.19835071 -1.03804561 - 4 h 1.0000 1.39274575 0.05383127 0.53122343 - 5 li 3.0000 1.89764461 -1.26343587 -0.71667438 - 6 li 3.0000 -0.01561673 1.27926020 0.09103830 - 7 li 3.0000 -1.87356423 -1.30604277 -0.71526600 - 8 h 1.0000 -0.03498349 3.44727006 -0.30253864 - + 1 li 3.0000 0.13225420 0.95966479 1.42088255 + 2 h 1.0000 -1.36751086 0.17372761 0.52382090 + 3 h 1.0000 -0.56129482 -3.10095141 -0.94652203 + 4 h 1.0000 1.35181991 -0.20678380 0.51615471 + 5 li 3.0000 2.08159775 0.97054910 -0.73187163 + 6 li 3.0000 -0.18219221 -1.25619830 0.09297122 + 7 li 3.0000 -1.75501096 1.50891228 -0.71732639 + 8 h 1.0000 -0.26209004 -3.38489834 -0.29566005 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9428490555 + Effective nuclear repulsion energy (a.u.) 19.9929844527 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0003025706 0.0417469950 0.0015805880 - - + -0.0172522205 0.0564605846 -0.0155698339 + + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 17.6 - Time prior to 1st pass: 17.6 + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9341781834 -5.19D+01 1.53D-04 2.22D-05 19.6 + 1.16D-04 2.22D-05 + d= 0,ls=0.0,diis 2 -31.9341910142 -1.28D-05 5.14D-05 5.23D-06 20.5 + 3.74D-05 5.08D-06 + d= 0,ls=0.0,diis 3 -31.9341961491 -5.13D-06 3.76D-05 1.62D-07 21.4 + 1.16D-05 1.19D-07 + d= 0,ls=0.0,diis 4 -31.9341962799 -1.31D-07 1.93D-05 5.11D-08 22.3 + 3.08D-06 2.76D-08 + d= 0,ls=0.0,diis 5 -31.9341963657 -8.57D-08 3.05D-06 8.04D-10 23.2 + 5.57D-07 4.59D-10 + d= 0,ls=0.0,diis 6 -31.9341963668 -1.15D-09 6.96D-07 8.11D-11 24.1 + 1.46D-07 4.06D-11 - Total DFT energy = -31.933960585216 - One electron energy = -78.793952975300 - Coulomb energy = 35.307035579722 - Exchange-Corr. energy = -8.389892245112 - Nuclear repulsion energy = 19.942849055474 + Total DFT energy = -31.934196366824 + One electron energy = -78.889066776421 + Coulomb energy = 35.355505291826 + Exchange-Corr. energy = -8.393619334965 + Nuclear repulsion energy = 19.992984452736 - Numeric. integr. density = 14.999986572694 + Numeric. integr. density = 15.000001137612 + + Total iterative time = 5.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.249924 1.813503 2.685079 0.000010 -0.000038 0.000002 + 2 h -2.584221 0.328298 0.989878 -0.000014 0.000073 0.000033 + 3 h -1.060693 -5.859948 -1.788667 0.001220 -0.000887 0.002471 + 4 h 2.554569 -0.390765 0.975391 0.000008 0.000038 0.000026 + 5 li 3.933649 1.834072 -1.383037 0.000001 -0.000014 -0.000009 + 6 li -0.344293 -2.373871 0.175690 -0.000024 0.000089 -0.000129 + 7 li -3.316490 2.851431 -1.355550 -0.000019 -0.000022 0.000018 + 8 h -0.495278 -6.396530 -0.558716 -0.001182 0.000761 -0.002412 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -31.93419637 -3.5D-03 0.00289 0.00033 0.02663 0.08526 26.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91617 -0.00000 + 2 Stretch 1 4 1.91480 -0.00000 + 3 Stretch 1 5 2.90421 0.00000 + 4 Stretch 1 6 2.60236 0.00001 + 5 Stretch 1 7 2.90437 -0.00000 + 6 Stretch 2 6 1.90665 0.00003 + 7 Stretch 2 7 1.86368 -0.00002 + 8 Stretch 3 8 0.77057 -0.00289 + 9 Stretch 4 5 1.86447 -0.00000 + 10 Stretch 4 6 1.90619 0.00001 + 11 Stretch 6 8 2.16536 0.00011 + 12 Bend 1 2 6 85.80321 -0.00001 + 13 Bend 1 2 7 100.40839 0.00001 + 14 Bend 1 4 5 100.42230 0.00000 + 15 Bend 1 4 6 85.85419 0.00000 + 16 Bend 1 5 4 40.42433 -0.00000 + 17 Bend 1 6 8 158.92446 -0.00001 + 18 Bend 1 6 2 47.25201 -0.00000 + 19 Bend 1 6 4 47.21183 -0.00000 + 20 Bend 1 7 2 40.45854 -0.00000 + 21 Bend 2 1 4 91.57286 0.00001 + 22 Bend 2 1 5 100.36208 0.00000 + 23 Bend 2 1 6 46.94478 0.00001 + 24 Bend 2 1 7 39.13306 -0.00001 + 25 Bend 2 6 8 139.01578 0.00000 + 26 Bend 2 6 4 92.13472 -0.00001 + 27 Bend 3 8 6 78.67757 -0.00014 + 28 Bend 4 1 5 39.15338 -0.00000 + 29 Bend 4 1 6 46.93398 0.00000 + 30 Bend 4 1 7 100.44079 0.00001 + 31 Bend 4 6 8 127.64368 0.00000 + 32 Bend 5 1 6 72.90563 -0.00000 + 33 Bend 5 1 7 83.66931 0.00001 + 34 Bend 5 4 6 120.93216 -0.00000 + 35 Bend 6 1 7 72.95300 0.00000 + 36 Bend 6 2 7 121.06866 0.00000 + 37 Torsion 1 2 6 8 150.87034 -0.00001 + 38 Torsion 1 2 6 4 -16.23497 0.00000 + 39 Torsion 1 4 6 8 -153.10249 0.00001 + 40 Torsion 1 4 6 2 16.24579 -0.00000 + 41 Torsion 1 5 4 6 91.40552 0.00001 + 42 Torsion 1 6 8 3 170.10489 0.00002 + 43 Torsion 1 6 2 7 99.62950 0.00001 + 44 Torsion 1 6 4 5 -99.67232 -0.00001 + 45 Torsion 1 7 2 6 -91.36385 0.00000 + 46 Torsion 2 1 4 5 104.55188 -0.00001 + 47 Torsion 2 1 4 6 -16.15755 -0.00000 + 48 Torsion 2 1 5 4 -79.60830 -0.00001 + 49 Torsion 2 1 6 8 -117.39893 0.00000 + 50 Torsion 2 1 6 4 157.62306 0.00000 + 51 Torsion 2 6 8 3 73.86882 0.00003 + 52 Torsion 2 6 1 4 -157.62306 -0.00000 + 53 Torsion 2 6 1 5 -123.01586 -0.00000 + 54 Torsion 2 6 1 7 -34.52673 0.00001 + 55 Torsion 2 6 4 5 -83.42653 -0.00001 + 56 Torsion 2 7 1 4 79.49892 0.00001 + 57 Torsion 2 7 1 5 115.03047 0.00000 + 58 Torsion 2 7 1 6 41.01171 0.00001 + 59 Torsion 3 8 6 4 -122.48895 0.00001 + 60 Torsion 4 1 2 6 16.15463 0.00000 + 61 Torsion 4 1 2 7 -104.68459 -0.00000 + 62 Torsion 4 1 6 8 84.97802 0.00000 + 63 Torsion 4 5 1 6 -41.08290 -0.00000 + 64 Torsion 4 5 1 7 -115.15253 -0.00000 + 65 Torsion 4 6 1 5 34.60720 -0.00000 + 66 Torsion 4 6 1 7 123.09633 0.00001 + 67 Torsion 4 6 2 7 83.39454 0.00001 + 68 Torsion 5 1 2 6 54.56401 -0.00000 + 69 Torsion 5 1 2 7 -66.27521 -0.00000 + 70 Torsion 5 1 4 6 -120.70943 0.00000 + 71 Torsion 5 1 6 8 119.58522 0.00000 + 72 Torsion 5 4 1 6 120.70943 -0.00000 + 73 Torsion 5 4 1 7 66.17825 0.00000 + 74 Torsion 5 4 6 8 107.22519 0.00000 + 75 Torsion 6 1 2 7 -120.83922 -0.00000 + 76 Torsion 6 2 1 7 120.83922 0.00000 + 77 Torsion 6 4 1 7 -54.53118 0.00000 + 78 Torsion 7 1 6 8 -151.92565 0.00001 + 79 Torsion 7 2 6 8 -109.50015 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 26.7 + Time prior to 1st pass: 26.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342051498 -5.19D+01 7.10D-05 3.81D-06 27.7 + 5.24D-05 3.81D-06 + d= 0,ls=0.0,diis 2 -31.9342073939 -2.24D-06 1.86D-05 8.72D-07 28.5 + 1.58D-05 8.55D-07 + d= 0,ls=0.0,diis 3 -31.9342082564 -8.63D-07 1.20D-05 2.32D-08 29.4 + 4.58D-06 1.84D-08 + d= 0,ls=0.0,diis 4 -31.9342082769 -2.05D-08 6.64D-06 5.48D-09 30.3 + 1.05D-06 2.85D-09 + d= 0,ls=0.0,diis 5 -31.9342082859 -8.95D-09 1.44D-06 2.04D-10 31.2 + 2.56D-07 1.23D-10 + + + Total DFT energy = -31.934208285896 + One electron energy = -78.881892009127 + Coulomb energy = 35.352124651921 + Exchange-Corr. energy = -8.392082151267 + Nuclear repulsion energy = 19.987641222577 + + Numeric. integr. density = 15.000001208824 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.2D-05 hess= 2.0D-05 energy= -31.934208 mode=downhill + new step= 0.80 predicted energy= -31.934209 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.13223233 0.96008666 1.42082398 + 2 h 1.0000 -1.36731108 0.17338055 0.52398088 + 3 h 1.0000 -0.56336346 -3.10047898 -0.94886593 + 4 h 1.0000 1.35207719 -0.20648266 0.51653150 + 5 li 3.0000 2.08161261 0.97062991 -0.73186751 + 6 li 3.0000 -0.18170560 -1.25639060 0.09384635 + 7 li 3.0000 -1.75493183 1.50806474 -0.71775620 + 8 h 1.0000 -0.26103719 -3.38478770 -0.29424378 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9887098234 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0151405317 0.0544304355 -0.0140925660 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 31.3 + Time prior to 1st pass: 31.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342089326 -5.19D+01 1.42D-05 1.52D-07 32.3 + 1.04D-05 1.52D-07 + d= 0,ls=0.0,diis 2 -31.9342090225 -8.99D-08 3.79D-06 3.47D-08 33.2 + 3.14D-06 3.42D-08 + d= 0,ls=0.0,diis 3 -31.9342090568 -3.43D-08 2.55D-06 9.31D-10 34.1 + 9.31D-07 7.41D-10 + d= 0,ls=0.0,diis 4 -31.9342090576 -7.88D-10 1.41D-06 2.48D-10 35.0 + 2.25D-07 1.30D-10 + + + Total DFT energy = -31.934209057627 + One electron energy = -78.883328458256 + Coulomb energy = 35.352801764990 + Exchange-Corr. energy = -8.392392187755 + Nuclear repulsion energy = 19.988709823394 + + Numeric. integr. density = 15.000001194619 Total iterative time = 3.6s @@ -771,8 +1086,8 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7512 (Exact = 0.7500) - + = 0.7511 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -781,20 +1096,20 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.022144 -1.780627 2.708483 0.000054 -0.000339 -0.000689 - 2 h -2.636531 0.037976 1.007413 -0.001188 0.000668 0.000634 - 3 h -0.043983 6.044006 -1.961622 0.000016 0.000264 -0.001078 - 4 h 2.631908 0.101726 1.003867 0.001144 0.000761 0.000630 - 5 li 3.586028 -2.387548 -1.354318 -0.000478 -0.000574 -0.000187 - 6 li -0.029511 2.417451 0.172037 0.000016 -0.000789 0.000192 - 7 li -3.540523 -2.468063 -1.351657 0.000443 -0.000552 -0.000233 - 8 h -0.066109 6.514396 -0.571715 -0.000008 0.000560 0.000730 - - no constraints, skipping 0.0000000000000000 + 1 li 0.249883 1.814301 2.684968 0.000011 -0.000035 0.000003 + 2 h -2.583843 0.327642 0.990180 -0.000011 0.000060 0.000030 + 3 h -1.064603 -5.859056 -1.793097 0.000067 0.000189 -0.000037 + 4 h 2.555055 -0.390196 0.976103 0.000004 0.000032 0.000022 + 5 li 3.933677 1.834225 -1.383029 0.000001 -0.000012 -0.000009 + 6 li -0.343374 -2.374234 0.177344 -0.000021 0.000086 -0.000116 + 7 li -3.316340 2.849829 -1.356363 -0.000018 -0.000019 0.000015 + 8 h -0.493289 -6.396321 -0.556040 -0.000032 -0.000301 0.000092 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -31.93396059 -1.7D-04 0.00094 0.00019 0.00653 0.01907 23.9 +@ 2 -31.93420906 -1.3D-05 0.00013 0.00002 0.00153 0.00443 37.5 @@ -803,3196 +1118,125 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92765 0.00017 - 2 Stretch 1 4 1.92695 0.00016 - 3 Stretch 1 5 2.87787 0.00006 - 4 Stretch 1 6 2.59567 0.00022 - 5 Stretch 1 7 2.88146 0.00009 - 6 Stretch 2 6 1.91941 0.00023 - 7 Stretch 2 7 1.88306 0.00025 - 8 Stretch 3 8 0.77657 0.00094 - 9 Stretch 4 5 1.88344 0.00023 - 10 Stretch 4 6 1.91805 0.00020 - 11 Stretch 6 8 2.20353 0.00087 - 12 Bend 1 2 6 84.86377 -0.00004 - 13 Bend 1 2 7 98.24485 -0.00018 - 14 Bend 1 4 5 98.09103 -0.00019 - 15 Bend 1 4 6 84.91990 -0.00002 - 16 Bend 1 5 4 41.52221 0.00008 - 17 Bend 1 6 8 159.15003 0.00006 - 18 Bend 1 6 2 47.70236 -0.00000 - 19 Bend 1 6 4 47.68494 -0.00000 - 20 Bend 1 7 2 41.45790 0.00007 - 21 Bend 2 1 4 92.65995 0.00007 - 22 Bend 2 1 5 100.66964 0.00007 - 23 Bend 2 1 6 47.43387 0.00004 - 24 Bend 2 1 7 40.29724 0.00011 - 25 Bend 2 6 8 132.86397 -0.00001 - 26 Bend 2 6 4 93.19733 0.00002 - 27 Bend 3 8 6 81.58546 0.00046 - 28 Bend 4 1 5 40.38676 0.00011 - 29 Bend 4 1 6 47.39516 0.00002 - 30 Bend 4 1 7 100.66860 0.00007 - 31 Bend 4 6 8 132.53480 -0.00001 - 32 Bend 5 1 6 73.50732 0.00008 - 33 Bend 5 1 7 81.81530 -0.00006 - 34 Bend 5 4 6 119.44697 -0.00005 - 35 Bend 6 1 7 73.47621 0.00008 - 36 Bend 6 2 7 119.46586 -0.00005 - 37 Torsion 1 2 6 8 -151.55843 -0.00009 - 38 Torsion 1 2 6 4 15.76084 -0.00006 - 39 Torsion 1 4 6 8 151.62211 0.00009 - 40 Torsion 1 4 6 2 -15.76532 0.00006 - 41 Torsion 1 5 4 6 -88.71361 0.00014 - 42 Torsion 1 6 8 3 178.82809 -0.00000 - 43 Torsion 1 6 2 7 -96.57993 0.00022 - 44 Torsion 1 6 4 5 96.43505 -0.00023 - 45 Torsion 1 7 2 6 88.73760 -0.00015 - 46 Torsion 2 1 4 5 -103.38176 -0.00000 - 47 Torsion 2 1 4 6 15.68846 -0.00005 - 48 Torsion 2 1 5 4 81.45460 0.00007 - 49 Torsion 2 1 6 8 101.24740 -0.00004 - 50 Torsion 2 1 6 4 -158.48427 -0.00009 - 51 Torsion 2 6 8 3 -99.38504 0.00002 - 52 Torsion 2 6 1 4 158.48427 0.00009 - 53 Torsion 2 6 1 5 122.28329 -0.00001 - 54 Torsion 2 6 1 7 36.12695 0.00009 - 55 Torsion 2 6 4 5 80.66973 -0.00017 - 56 Torsion 2 7 1 4 -81.42295 -0.00006 - 57 Torsion 2 7 1 5 -117.31166 -0.00012 - 58 Torsion 2 7 1 6 -42.17416 -0.00003 - 59 Torsion 3 8 6 4 97.91909 -0.00002 - 60 Torsion 4 1 2 6 -15.67847 0.00006 - 61 Torsion 4 1 2 7 103.40095 0.00000 - 62 Torsion 4 1 6 8 -100.26833 0.00005 - 63 Torsion 4 5 1 6 42.13823 0.00002 - 64 Torsion 4 5 1 7 117.24103 0.00012 - 65 Torsion 4 6 1 5 -36.20098 -0.00010 - 66 Torsion 4 6 1 7 -122.35733 0.00000 - 67 Torsion 4 6 2 7 -80.81909 0.00016 - 68 Torsion 5 1 2 6 -55.57788 -0.00006 - 69 Torsion 5 1 2 7 63.50154 -0.00012 - 70 Torsion 5 1 4 6 119.07022 -0.00005 - 71 Torsion 5 1 6 8 -136.46931 -0.00005 - 72 Torsion 5 4 1 6 -119.07022 0.00005 - 73 Torsion 5 4 1 7 -63.57431 0.00011 - 74 Torsion 5 4 6 8 -111.94284 -0.00014 - 75 Torsion 6 1 2 7 119.07942 -0.00005 - 76 Torsion 6 2 1 7 -119.07942 0.00005 - 77 Torsion 6 4 1 7 55.49592 0.00006 - 78 Torsion 7 1 6 8 137.37434 0.00005 - 79 Torsion 7 2 6 8 111.86164 0.00013 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91621 -0.00000 + 2 Stretch 1 4 1.91485 -0.00000 + 3 Stretch 1 5 2.90418 0.00000 + 4 Stretch 1 6 2.60234 0.00001 + 5 Stretch 1 7 2.90434 0.00000 + 6 Stretch 2 6 1.90655 0.00002 + 7 Stretch 2 7 1.86374 -0.00001 + 8 Stretch 3 8 0.77509 0.00007 + 9 Stretch 4 5 1.86449 -0.00000 + 10 Stretch 4 6 1.90616 0.00000 + 11 Stretch 6 8 2.16494 0.00010 + 12 Bend 1 2 6 85.80425 -0.00001 + 13 Bend 1 2 7 100.40327 0.00001 + 14 Bend 1 4 5 100.41897 0.00000 + 15 Bend 1 4 6 85.85296 0.00000 + 16 Bend 1 5 4 40.42640 -0.00000 + 17 Bend 1 6 8 158.93508 -0.00001 + 18 Bend 1 6 2 47.25373 -0.00000 + 19 Bend 1 6 4 47.21356 -0.00000 + 20 Bend 1 7 2 40.46090 -0.00000 + 21 Bend 2 1 4 91.56880 0.00001 + 22 Bend 2 1 5 100.36080 0.00000 + 23 Bend 2 1 6 46.94201 0.00001 + 24 Bend 2 1 7 39.13583 -0.00001 + 25 Bend 2 6 8 139.01865 0.00000 + 26 Bend 2 6 4 92.13710 -0.00001 + 27 Bend 3 8 6 78.75977 -0.00013 + 28 Bend 4 1 5 39.15463 -0.00000 + 29 Bend 4 1 6 46.93348 0.00000 + 30 Bend 4 1 7 100.43630 0.00001 + 31 Bend 4 6 8 127.64259 0.00000 + 32 Bend 5 1 6 72.90828 -0.00000 + 33 Bend 5 1 7 83.66514 0.00001 + 34 Bend 5 4 6 120.93746 -0.00000 + 35 Bend 6 1 7 72.95286 0.00000 + 36 Bend 6 2 7 121.06871 0.00000 + 37 Torsion 1 2 6 8 150.88833 -0.00001 + 38 Torsion 1 2 6 4 -16.23867 0.00000 + 39 Torsion 1 4 6 8 -153.11739 0.00001 + 40 Torsion 1 4 6 2 16.24950 -0.00000 + 41 Torsion 1 5 4 6 91.40311 0.00001 + 42 Torsion 1 6 8 3 170.01962 0.00002 + 43 Torsion 1 6 2 7 99.62415 0.00001 + 44 Torsion 1 6 4 5 -99.66786 -0.00001 + 45 Torsion 1 7 2 6 -91.36198 0.00000 + 46 Torsion 2 1 4 5 104.55457 -0.00000 + 47 Torsion 2 1 4 6 -16.15997 -0.00000 + 48 Torsion 2 1 5 4 -79.60382 -0.00001 + 49 Torsion 2 1 6 8 -117.41439 0.00000 + 50 Torsion 2 1 6 4 157.61852 0.00000 + 51 Torsion 2 6 8 3 73.75498 0.00003 + 52 Torsion 2 6 1 4 -157.61852 -0.00000 + 53 Torsion 2 6 1 5 -123.01290 -0.00000 + 54 Torsion 2 6 1 7 -34.52906 0.00001 + 55 Torsion 2 6 4 5 -83.41836 -0.00001 + 56 Torsion 2 7 1 4 79.49918 0.00000 + 57 Torsion 2 7 1 5 115.03218 0.00000 + 58 Torsion 2 7 1 6 41.00945 0.00001 + 59 Torsion 3 8 6 4 -122.57470 0.00001 + 60 Torsion 4 1 2 6 16.15766 -0.00000 + 61 Torsion 4 1 2 7 -104.68167 -0.00000 + 62 Torsion 4 1 6 8 84.96709 0.00000 + 63 Torsion 4 5 1 6 -41.07914 -0.00000 + 64 Torsion 4 5 1 7 -115.14975 -0.00000 + 65 Torsion 4 6 1 5 34.60561 -0.00000 + 66 Torsion 4 6 1 7 123.08946 0.00001 + 67 Torsion 4 6 2 7 83.38547 0.00001 + 68 Torsion 5 1 2 6 54.56753 -0.00000 + 69 Torsion 5 1 2 7 -66.27180 -0.00000 + 70 Torsion 5 1 4 6 -120.71453 0.00000 + 71 Torsion 5 1 6 8 119.57270 0.00000 + 72 Torsion 5 4 1 6 120.71453 -0.00000 + 73 Torsion 5 4 1 7 66.17829 0.00000 + 74 Torsion 5 4 6 8 107.21476 0.00000 + 75 Torsion 6 1 2 7 -120.83933 -0.00000 + 76 Torsion 6 2 1 7 120.83933 0.00000 + 77 Torsion 6 4 1 7 -54.53624 0.00000 + 78 Torsion 7 1 6 8 -151.94345 0.00001 + 79 Torsion 7 2 6 8 -109.48752 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 24.1 - Time prior to 1st pass: 24.1 - - - Total DFT energy = -31.933997363426 - One electron energy = -78.816588293486 - Coulomb energy = 35.318429528412 - Exchange-Corr. energy = -8.390294296018 - Nuclear repulsion energy = 19.954455697667 - - Numeric. integr. density = 14.999986825236 - - Total iterative time = 4.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7512 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.9D-05 hess= 2.1D-06 energy= -31.933997 mode=restrict - new step= 4.00 predicted energy= -31.934083 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01141479 -0.93681495 1.43208131 - 2 h 1.0000 -1.38645979 0.02426501 0.52860048 - 3 h 1.0000 -0.02343529 3.16352747 -1.02906604 - 4 h 1.0000 1.38417200 0.05695240 0.52689774 - 5 li 3.0000 1.90935447 -1.24677654 -0.71556351 - 6 li 3.0000 -0.01557309 1.28394612 0.08754594 - 7 li 3.0000 -1.88512239 -1.28934578 -0.71396339 - 8 h 1.0000 -0.03487386 3.43130891 -0.30042752 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9897981287 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0007097883 0.2061319294 -0.0069811854 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 28.9 - Time prior to 1st pass: 28.9 - - - Total DFT energy = -31.934082529230 - One electron energy = -78.885469845438 - Coulomb energy = 35.353103119833 - Exchange-Corr. energy = -8.391513932375 - Nuclear repulsion energy = 19.989798128749 - - Numeric. integr. density = 14.999987926983 - - Total iterative time = 4.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7512 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.021571 -1.770324 2.706241 0.000042 -0.000189 -0.000559 - 2 h -2.620029 0.045854 0.998910 -0.000711 0.000461 0.000411 - 3 h -0.044286 5.978200 -1.944653 0.000017 -0.000107 -0.000855 - 4 h 2.615706 0.107624 0.995692 0.000682 0.000523 0.000410 - 5 li 3.608157 -2.356066 -1.352219 -0.000375 -0.000360 -0.000077 - 6 li -0.029429 2.426306 0.165438 0.000005 -0.000522 0.000057 - 7 li -3.562365 -2.436510 -1.349195 0.000348 -0.000342 -0.000110 - 8 h -0.065902 6.484234 -0.567726 -0.000008 0.000535 0.000722 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -31.93408253 -1.2D-04 0.00084 0.00012 0.01992 0.06584 36.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92198 0.00007 - 2 Stretch 1 4 1.92130 0.00007 - 3 Stretch 1 5 2.88282 -0.00002 - 4 Stretch 1 6 2.59621 0.00009 - 5 Stretch 1 7 2.88559 0.00001 - 6 Stretch 2 6 1.91328 0.00010 - 7 Stretch 2 7 1.87569 0.00013 - 8 Stretch 3 8 0.77637 0.00084 - 9 Stretch 4 5 1.87596 0.00013 - 10 Stretch 4 6 1.91255 0.00008 - 11 Stretch 6 8 2.18222 0.00045 - 12 Bend 1 2 6 85.20811 -0.00002 - 13 Bend 1 2 7 98.89163 -0.00012 - 14 Bend 1 4 5 98.77741 -0.00013 - 15 Bend 1 4 6 85.24711 -0.00001 - 16 Bend 1 5 4 41.19784 0.00005 - 17 Bend 1 6 8 159.04984 0.00004 - 18 Bend 1 6 2 47.53719 0.00000 - 19 Bend 1 6 4 47.51861 -0.00000 - 20 Bend 1 7 2 41.15181 0.00005 - 21 Bend 2 1 4 92.26649 0.00003 - 22 Bend 2 1 5 100.50956 0.00004 - 23 Bend 2 1 6 47.25469 0.00002 - 24 Bend 2 1 7 39.95656 0.00007 - 25 Bend 2 6 8 133.04078 -0.00000 - 26 Bend 2 6 4 92.81160 0.00001 - 27 Bend 3 8 6 80.05645 0.00015 - 28 Bend 4 1 5 40.02475 0.00008 - 29 Bend 4 1 6 47.23429 0.00001 - 30 Bend 4 1 7 100.50972 0.00004 - 31 Bend 4 6 8 132.73581 -0.00000 - 32 Bend 5 1 6 73.32161 0.00005 - 33 Bend 5 1 7 82.27138 -0.00005 - 34 Bend 5 4 6 119.90746 -0.00004 - 35 Bend 6 1 7 73.29247 0.00005 - 36 Bend 6 2 7 119.92520 -0.00004 - 37 Torsion 1 2 6 8 -151.34034 -0.00006 - 38 Torsion 1 2 6 4 15.94858 -0.00004 - 39 Torsion 1 4 6 8 151.39921 0.00006 - 40 Torsion 1 4 6 2 -15.95344 0.00004 - 41 Torsion 1 5 4 6 -89.54694 0.00009 - 42 Torsion 1 6 8 3 178.88958 -0.00000 - 43 Torsion 1 6 2 7 -97.51093 0.00015 - 44 Torsion 1 6 4 5 97.40151 -0.00015 - 45 Torsion 1 7 2 6 89.56983 -0.00009 - 46 Torsion 2 1 4 5 -103.69262 0.00000 - 47 Torsion 2 1 4 6 15.87247 -0.00004 - 48 Torsion 2 1 5 4 80.88899 0.00004 - 49 Torsion 2 1 6 8 101.37801 -0.00003 - 50 Torsion 2 1 6 4 -158.15304 -0.00006 - 51 Torsion 2 6 8 3 -99.40793 0.00001 - 52 Torsion 2 6 1 4 158.15304 0.00006 - 53 Torsion 2 6 1 5 122.42434 -0.00001 - 54 Torsion 2 6 1 7 35.67169 0.00007 - 55 Torsion 2 6 4 5 81.44807 -0.00011 - 56 Torsion 2 7 1 4 -80.86291 -0.00003 - 57 Torsion 2 7 1 5 -116.65457 -0.00008 - 58 Torsion 2 7 1 6 -41.82318 -0.00002 - 59 Torsion 3 8 6 4 98.00250 -0.00001 - 60 Torsion 4 1 2 6 -15.86711 0.00004 - 61 Torsion 4 1 2 7 103.70992 0.00000 - 62 Torsion 4 1 6 8 -100.46896 0.00003 - 63 Torsion 4 5 1 6 41.80454 0.00001 - 64 Torsion 4 5 1 7 116.60374 0.00008 - 65 Torsion 4 6 1 5 -35.72870 -0.00007 - 66 Torsion 4 6 1 7 -122.48135 0.00001 - 67 Torsion 4 6 2 7 -81.56236 0.00010 - 68 Torsion 5 1 2 6 -55.32431 -0.00004 - 69 Torsion 5 1 2 7 64.25272 -0.00008 - 70 Torsion 5 1 4 6 119.56510 -0.00004 - 71 Torsion 5 1 6 8 -136.19766 -0.00004 - 72 Torsion 5 4 1 6 -119.56510 0.00004 - 73 Torsion 5 4 1 7 -64.30569 0.00008 - 74 Torsion 5 4 6 8 -111.19928 -0.00010 - 75 Torsion 6 1 2 7 119.57703 -0.00004 - 76 Torsion 6 2 1 7 -119.57703 0.00004 - 77 Torsion 6 4 1 7 55.25941 0.00004 - 78 Torsion 7 1 6 8 137.04970 0.00004 - 79 Torsion 7 2 6 8 111.14873 0.00009 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 36.4 - Time prior to 1st pass: 36.4 - - - Total DFT energy = -31.934142791417 - One electron energy = -79.002693022340 - Coulomb energy = 35.412024131584 - Exchange-Corr. energy = -8.393872442842 - Nuclear repulsion energy = 20.050398542181 - - Numeric. integr. density = 14.999991264402 - - Total iterative time = 4.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.9D-05 energy= -31.934143 mode=accept - new step= 1.00 predicted energy= -31.934143 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01098602 -0.93003306 1.43065075 - 2 h 1.0000 -1.37510456 0.02911849 0.52254039 - 3 h 1.0000 -0.02375717 3.12043179 -1.01713879 - 4 h 1.0000 1.37307282 0.06035031 0.52107232 - 5 li 3.0000 1.92571958 -1.22502393 -0.71359095 - 6 li 3.0000 -0.01547103 1.28955845 0.08268784 - 7 li 3.0000 -1.90125187 -1.26751402 -0.71174907 - 8 h 1.0000 -0.03471696 3.41017461 -0.29836748 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0503985422 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0010540256 0.4177003454 -0.0149247441 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934142791417 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.020761 -1.757508 2.703538 0.000026 0.000028 -0.000404 - 2 h -2.598571 0.055026 0.987458 -0.000074 0.000159 0.000090 - 3 h -0.044895 5.896761 -1.922114 0.000011 -0.000447 0.000012 - 4 h 2.594731 0.114046 0.984684 0.000067 0.000178 0.000094 - 5 li 3.639082 -2.314960 -1.348491 -0.000260 -0.000052 0.000098 - 6 li -0.029236 2.436912 0.156257 -0.000013 -0.000069 -0.000164 - 7 li -3.592845 -2.395254 -1.345011 0.000241 -0.000040 0.000081 - 8 h -0.065606 6.444296 -0.563833 0.000001 0.000243 0.000192 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -31.93414279 -6.0D-05 0.00032 0.00006 0.02554 0.08127 43.9 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91465 -0.00006 - 2 Stretch 1 4 1.91402 -0.00006 - 3 Stretch 1 5 2.88981 -0.00014 - 4 Stretch 1 6 2.59698 -0.00008 - 5 Stretch 1 7 2.89144 -0.00012 - 6 Stretch 2 6 1.90546 -0.00008 - 7 Stretch 2 7 1.86589 -0.00003 - 8 Stretch 3 8 0.77505 0.00015 - 9 Stretch 4 5 1.86601 -0.00004 - 10 Stretch 4 6 1.90557 -0.00008 - 11 Stretch 6 8 2.15467 -0.00024 - 12 Bend 1 2 6 85.65837 0.00001 - 13 Bend 1 2 7 99.77417 -0.00004 - 14 Bend 1 4 5 99.71609 -0.00005 - 15 Bend 1 4 6 85.67298 0.00001 - 16 Bend 1 5 4 40.75561 0.00002 - 17 Bend 1 6 8 158.91726 0.00001 - 18 Bend 1 6 2 47.31949 0.00000 - 19 Bend 1 6 4 47.30026 -0.00000 - 20 Bend 1 7 2 40.73541 0.00002 - 21 Bend 2 1 4 91.75214 -0.00002 - 22 Bend 2 1 5 100.30441 -0.00001 - 23 Bend 2 1 6 47.02215 -0.00001 - 24 Bend 2 1 7 39.49042 0.00003 - 25 Bend 2 6 8 133.27377 -0.00000 - 26 Bend 2 6 4 92.30040 0.00000 - 27 Bend 3 8 6 78.22631 -0.00032 - 28 Bend 4 1 5 39.52829 0.00003 - 29 Bend 4 1 6 47.02676 -0.00001 - 30 Bend 4 1 7 100.30682 -0.00001 - 31 Bend 4 6 8 133.00496 -0.00000 - 32 Bend 5 1 6 73.07376 0.00000 - 33 Bend 5 1 7 82.90572 -0.00004 - 34 Bend 5 4 6 120.52617 -0.00002 - 35 Bend 6 1 7 73.04805 0.00000 - 36 Bend 6 2 7 120.54292 -0.00002 - 37 Torsion 1 2 6 8 -151.04979 -0.00002 - 38 Torsion 1 2 6 4 16.20548 -0.00001 - 39 Torsion 1 4 6 8 151.10147 0.00001 - 40 Torsion 1 4 6 2 -16.21063 0.00001 - 41 Torsion 1 5 4 6 -90.69325 0.00002 - 42 Torsion 1 6 8 3 178.98379 -0.00000 - 43 Torsion 1 6 2 7 -98.79415 0.00005 - 44 Torsion 1 6 4 5 98.73502 -0.00005 - 45 Torsion 1 7 2 6 90.71347 -0.00002 - 46 Torsion 2 1 4 5 -104.12935 0.00000 - 47 Torsion 2 1 4 6 16.12510 -0.00002 - 48 Torsion 2 1 5 4 80.12473 -0.00000 - 49 Torsion 2 1 6 8 101.55127 -0.00001 - 50 Torsion 2 1 6 4 -157.70093 -0.00002 - 51 Torsion 2 6 8 3 -99.42723 0.00000 - 52 Torsion 2 6 1 4 157.70093 0.00002 - 53 Torsion 2 6 1 5 122.62472 -0.00002 - 54 Torsion 2 6 1 7 35.04314 0.00003 - 55 Torsion 2 6 4 5 82.52439 -0.00004 - 56 Torsion 2 7 1 4 -80.10669 0.00000 - 57 Torsion 2 7 1 5 -115.75189 -0.00002 - 58 Torsion 2 7 1 6 -41.34343 -0.00000 - 59 Torsion 3 8 6 4 98.11594 -0.00000 - 60 Torsion 4 1 2 6 -16.12635 0.00002 - 61 Torsion 4 1 2 7 104.14357 -0.00000 - 62 Torsion 4 1 6 8 -100.74781 0.00001 - 63 Torsion 4 5 1 6 41.34826 -0.00000 - 64 Torsion 4 5 1 7 115.72868 0.00002 - 65 Torsion 4 6 1 5 -35.07620 -0.00003 - 66 Torsion 4 6 1 7 -122.65779 0.00001 - 67 Torsion 4 6 2 7 -82.58867 0.00003 - 68 Torsion 5 1 2 6 -54.97919 -0.00001 - 69 Torsion 5 1 2 7 65.29072 -0.00003 - 70 Torsion 5 1 4 6 120.25446 -0.00002 - 71 Torsion 5 1 6 8 -135.82401 -0.00002 - 72 Torsion 5 4 1 6 -120.25446 0.00002 - 73 Torsion 5 4 1 7 -65.31601 0.00003 - 74 Torsion 5 4 6 8 -110.16350 -0.00004 - 75 Torsion 6 1 2 7 120.26992 -0.00002 - 76 Torsion 6 2 1 7 -120.26992 0.00002 - 77 Torsion 6 4 1 7 54.93845 0.00001 - 78 Torsion 7 1 6 8 136.59440 0.00002 - 79 Torsion 7 2 6 8 110.15607 0.00003 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 44.1 - Time prior to 1st pass: 44.1 - - - Total DFT energy = -31.934146992246 - One electron energy = -78.986917524224 - Coulomb energy = 35.404308546985 - Exchange-Corr. energy = -8.393742463397 - Nuclear repulsion energy = 20.042204448390 - - Numeric. integr. density = 14.999991323927 - - Total iterative time = 3.3s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.8D-06 hess= 6.3D-07 energy= -31.934147 mode=accept - new step= 1.00 predicted energy= -31.934147 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01098149 -0.93112166 1.43096472 - 2 h 1.0000 -1.37557297 0.02806763 0.52292109 - 3 h 1.0000 -0.02384381 3.12580445 -1.01874919 - 4 h 1.0000 1.37356780 0.05928688 0.52145925 - 5 li 3.0000 1.92621453 -1.22642202 -0.71331879 - 6 li 3.0000 -0.01543557 1.28869927 0.08300138 - 7 li 3.0000 -1.90171378 -1.26890612 -0.71148320 - 8 h 1.0000 -0.03472088 3.41165421 -0.29869024 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0422044484 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0008122287 0.3997934011 -0.0105196668 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934146992246 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.020752 -1.759565 2.704131 0.000026 0.000029 -0.000394 - 2 h -2.599456 0.053040 0.988178 -0.000100 0.000153 0.000100 - 3 h -0.045058 5.906914 -1.925157 0.000007 -0.000294 0.000153 - 4 h 2.595667 0.112036 0.985415 0.000093 0.000173 0.000104 - 5 li 3.640018 -2.317602 -1.347977 -0.000251 -0.000059 0.000086 - 6 li -0.029169 2.435289 0.156850 -0.000012 -0.000118 -0.000124 - 7 li -3.593718 -2.397885 -1.344508 0.000233 -0.000048 0.000069 - 8 h -0.065613 6.447092 -0.564443 0.000004 0.000163 0.000006 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -31.93414699 -4.2D-06 0.00026 0.00005 0.00254 0.01016 50.4 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91497 -0.00005 - 2 Stretch 1 4 1.91435 -0.00006 - 3 Stretch 1 5 2.89020 -0.00012 - 4 Stretch 1 6 2.59717 -0.00007 - 5 Stretch 1 7 2.89181 -0.00011 - 6 Stretch 2 6 1.90596 -0.00007 - 7 Stretch 2 7 1.86620 -0.00002 - 8 Stretch 3 8 0.77480 -0.00003 - 9 Stretch 4 5 1.86632 -0.00003 - 10 Stretch 4 6 1.90605 -0.00007 - 11 Stretch 6 8 2.15708 -0.00016 - 12 Bend 1 2 6 85.64346 0.00001 - 13 Bend 1 2 7 99.76892 -0.00004 - 14 Bend 1 4 5 99.71158 -0.00005 - 15 Bend 1 4 6 85.65827 0.00001 - 16 Bend 1 5 4 40.75817 0.00002 - 17 Bend 1 6 8 158.92554 0.00001 - 18 Bend 1 6 2 47.32406 0.00000 - 19 Bend 1 6 4 47.30520 -0.00000 - 20 Bend 1 7 2 40.73814 0.00002 - 21 Bend 2 1 4 91.77327 -0.00001 - 22 Bend 2 1 5 100.32222 -0.00001 - 23 Bend 2 1 6 47.03248 -0.00001 - 24 Bend 2 1 7 39.49294 0.00003 - 25 Bend 2 6 8 133.26805 -0.00000 - 26 Bend 2 6 4 92.31136 0.00000 - 27 Bend 3 8 6 78.53460 -0.00026 - 28 Bend 4 1 5 39.53026 0.00003 - 29 Bend 4 1 6 47.03653 -0.00001 - 30 Bend 4 1 7 100.32470 -0.00001 - 31 Bend 4 6 8 133.00171 -0.00000 - 32 Bend 5 1 6 73.08251 0.00001 - 33 Bend 5 1 7 82.91759 -0.00004 - 34 Bend 5 4 6 120.52677 -0.00002 - 35 Bend 6 1 7 73.05760 0.00001 - 36 Bend 6 2 7 120.54337 -0.00002 - 37 Torsion 1 2 6 8 -151.06370 -0.00002 - 38 Torsion 1 2 6 4 16.20060 -0.00001 - 39 Torsion 1 4 6 8 151.11492 0.00001 - 40 Torsion 1 4 6 2 -16.20565 0.00001 - 41 Torsion 1 5 4 6 -90.67341 0.00002 - 42 Torsion 1 6 8 3 178.99168 -0.00000 - 43 Torsion 1 6 2 7 -98.77933 0.00005 - 44 Torsion 1 6 4 5 98.72119 -0.00005 - 45 Torsion 1 7 2 6 90.69292 -0.00002 - 46 Torsion 2 1 4 5 -104.13097 0.00001 - 47 Torsion 2 1 4 6 16.12178 -0.00001 - 48 Torsion 2 1 5 4 80.13728 0.00000 - 49 Torsion 2 1 6 8 101.54302 -0.00001 - 50 Torsion 2 1 6 4 -157.70986 -0.00002 - 51 Torsion 2 6 8 3 -99.41590 0.00000 - 52 Torsion 2 6 1 4 157.70986 0.00002 - 53 Torsion 2 6 1 5 122.63315 -0.00001 - 54 Torsion 2 6 1 7 35.04403 0.00003 - 55 Torsion 2 6 4 5 82.51553 -0.00004 - 56 Torsion 2 7 1 4 -80.11937 -0.00000 - 57 Torsion 2 7 1 5 -115.76418 -0.00002 - 58 Torsion 2 7 1 6 -41.35032 -0.00000 - 59 Torsion 3 8 6 4 98.11355 -0.00000 - 60 Torsion 4 1 2 6 -16.12287 0.00002 - 61 Torsion 4 1 2 7 104.14513 -0.00000 - 62 Torsion 4 1 6 8 -100.74712 0.00001 - 63 Torsion 4 5 1 6 41.35480 0.00000 - 64 Torsion 4 5 1 7 115.74150 0.00002 - 65 Torsion 4 6 1 5 -35.07671 -0.00003 - 66 Torsion 4 6 1 7 -122.66583 0.00001 - 67 Torsion 4 6 2 7 -82.57873 0.00003 - 68 Torsion 5 1 2 6 -54.97991 -0.00001 - 69 Torsion 5 1 2 7 65.28809 -0.00003 - 70 Torsion 5 1 4 6 120.25274 -0.00002 - 71 Torsion 5 1 6 8 -135.82383 -0.00002 - 72 Torsion 5 4 1 6 -120.25274 0.00002 - 73 Torsion 5 4 1 7 -65.31286 0.00003 - 74 Torsion 5 4 6 8 -110.16390 -0.00004 - 75 Torsion 6 1 2 7 120.26800 -0.00002 - 76 Torsion 6 2 1 7 -120.26800 0.00002 - 77 Torsion 6 4 1 7 54.93988 0.00001 - 78 Torsion 7 1 6 8 136.58705 0.00002 - 79 Torsion 7 2 6 8 110.15697 0.00003 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 50.6 - Time prior to 1st pass: 50.7 - - - Total DFT energy = -31.934158967311 - One electron energy = -78.932995397140 - Coulomb energy = 35.377738977348 - Exchange-Corr. energy = -8.393214275739 - Nuclear repulsion energy = 20.014311728219 - - Numeric. integr. density = 14.999992250786 - - Total iterative time = 5.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.9D-05 hess= 6.6D-06 energy= -31.934159 mode=downhill - new step= 1.40 predicted energy= -31.934160 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01078429 -0.93667621 1.43263431 - 2 h 1.0000 -1.37499900 0.02233798 0.52352635 - 3 h 1.0000 -0.02461167 3.14846504 -1.02673685 - 4 h 1.0000 1.37328982 0.05292220 0.52219485 - 5 li 3.0000 1.93594331 -1.22847040 -0.71068763 - 6 li 3.0000 -0.01512485 1.28469226 0.08374992 - 7 li 3.0000 -1.91111095 -1.27086079 -0.70882206 - 8 h 1.0000 -0.03469411 3.41465254 -0.29975387 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0031487718 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0008700843 0.3485266856 0.0186215279 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 56.8 - Time prior to 1st pass: 56.8 - - - Total DFT energy = -31.934160131816 - One electron energy = -78.911408221321 - Coulomb energy = 35.367105787571 - Exchange-Corr. energy = -8.393006469893 - Nuclear repulsion energy = 20.003148771827 - - Numeric. integr. density = 14.999992659469 - - Total iterative time = 4.3s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.020379 -1.770061 2.707286 0.000017 0.000058 -0.000233 - 2 h -2.598371 0.042213 0.989321 -0.000079 0.000025 0.000059 - 3 h -0.046509 5.949736 -1.940251 -0.000001 0.000203 0.000361 - 4 h 2.595141 0.100008 0.986805 0.000079 0.000034 0.000062 - 5 li 3.658402 -2.321472 -1.343005 -0.000138 -0.000025 0.000059 - 6 li -0.028582 2.427716 0.158264 -0.000015 -0.000220 0.000041 - 7 li -3.611476 -2.401579 -1.339479 0.000126 -0.000019 0.000049 - 8 h -0.065562 6.452758 -0.566453 0.000010 -0.000056 -0.000398 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -31.93416013 -1.3D-05 0.00041 0.00005 0.01169 0.04286 64.0 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91483 -0.00003 - 2 Stretch 1 4 1.91432 -0.00003 - 3 Stretch 1 5 2.89572 -0.00007 - 4 Stretch 1 6 2.59897 -0.00003 - 5 Stretch 1 7 2.89676 -0.00006 - 6 Stretch 2 6 1.90688 -0.00001 - 7 Stretch 2 7 1.86506 -0.00002 - 8 Stretch 3 8 0.77425 -0.00041 - 9 Stretch 4 5 1.86509 -0.00003 - 10 Stretch 4 6 1.90714 -0.00002 - 11 Stretch 6 8 2.16430 0.00015 - 12 Bend 1 2 6 85.69533 0.00000 - 13 Bend 1 2 7 100.04774 -0.00002 - 14 Bend 1 4 5 100.01679 -0.00002 - 15 Bend 1 4 6 85.70238 0.00000 - 16 Bend 1 5 4 40.61771 0.00001 - 17 Bend 1 6 8 158.94033 0.00001 - 18 Bend 1 6 2 47.28083 -0.00000 - 19 Bend 1 6 4 47.26486 -0.00001 - 20 Bend 1 7 2 40.60858 0.00001 - 21 Bend 2 1 4 91.74169 0.00001 - 22 Bend 2 1 5 100.38141 0.00001 - 23 Bend 2 1 6 47.02384 0.00000 - 24 Bend 2 1 7 39.34368 0.00001 - 25 Bend 2 6 8 133.30751 0.00000 - 26 Bend 2 6 4 92.21130 -0.00001 - 27 Bend 3 8 6 80.09088 0.00005 - 28 Bend 4 1 5 39.36550 0.00001 - 29 Bend 4 1 6 47.03276 0.00000 - 30 Bend 4 1 7 100.38527 0.00001 - 31 Bend 4 6 8 133.07416 0.00000 - 32 Bend 5 1 6 73.05831 0.00001 - 33 Bend 5 1 7 83.23994 -0.00001 - 34 Bend 5 4 6 120.75686 -0.00001 - 35 Bend 6 1 7 73.04073 0.00001 - 36 Bend 6 2 7 120.77195 -0.00001 - 37 Torsion 1 2 6 8 -151.06421 -0.00001 - 38 Torsion 1 2 6 4 16.25699 -0.00001 - 39 Torsion 1 4 6 8 151.10909 0.00000 - 40 Torsion 1 4 6 2 -16.26129 0.00001 - 41 Torsion 1 5 4 6 -90.94882 0.00001 - 42 Torsion 1 6 8 3 179.08890 -0.00000 - 43 Torsion 1 6 2 7 -99.13783 0.00002 - 44 Torsion 1 6 4 5 99.10568 -0.00003 - 45 Torsion 1 7 2 6 90.96185 -0.00001 - 46 Torsion 2 1 4 5 -104.31043 0.00000 - 47 Torsion 2 1 4 6 16.18721 -0.00000 - 48 Torsion 2 1 5 4 79.94536 0.00001 - 49 Torsion 2 1 6 8 101.54151 -0.00000 - 50 Torsion 2 1 6 4 -157.61333 -0.00001 - 51 Torsion 2 6 8 3 -99.33496 -0.00000 - 52 Torsion 2 6 1 4 157.61333 0.00001 - 53 Torsion 2 6 1 5 122.77182 -0.00001 - 54 Torsion 2 6 1 7 34.82070 0.00001 - 55 Torsion 2 6 4 5 82.84439 -0.00002 - 56 Torsion 2 7 1 4 -79.93167 -0.00001 - 57 Torsion 2 7 1 5 -115.52009 -0.00002 - 58 Torsion 2 7 1 6 -41.22194 -0.00000 - 59 Torsion 3 8 6 4 98.13751 0.00000 - 60 Torsion 4 1 2 6 -16.18963 0.00000 - 61 Torsion 4 1 2 7 104.32272 -0.00000 - 62 Torsion 4 1 6 8 -100.84516 0.00000 - 63 Torsion 4 5 1 6 41.23211 0.00000 - 64 Torsion 4 5 1 7 115.51122 0.00002 - 65 Torsion 4 6 1 5 -34.84151 -0.00001 - 66 Torsion 4 6 1 7 -122.79263 0.00000 - 67 Torsion 4 6 2 7 -82.88084 0.00002 - 68 Torsion 5 1 2 6 -54.85806 -0.00001 - 69 Torsion 5 1 2 7 65.65429 -0.00002 - 70 Torsion 5 1 4 6 120.49764 -0.00001 - 71 Torsion 5 1 6 8 -135.68667 -0.00001 - 72 Torsion 5 4 1 6 -120.49764 0.00001 - 73 Torsion 5 4 1 7 -65.66522 0.00002 - 74 Torsion 5 4 6 8 -109.78523 -0.00002 - 75 Torsion 6 1 2 7 120.51235 -0.00001 - 76 Torsion 6 2 1 7 -120.51235 0.00001 - 77 Torsion 6 4 1 7 54.83242 0.00001 - 78 Torsion 7 1 6 8 136.36221 0.00001 - 79 Torsion 7 2 6 8 109.79796 0.00002 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 64.2 - Time prior to 1st pass: 64.2 - - - Total DFT energy = -31.934162844833 - One electron energy = -78.913511108952 - Coulomb energy = 35.368322584820 - Exchange-Corr. energy = -8.393033182256 - Nuclear repulsion energy = 20.004058861555 - - Numeric. integr. density = 14.999993180789 - - Total iterative time = 4.2s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.5D-06 hess= 7.8D-07 energy= -31.934163 mode=accept - new step= 1.00 predicted energy= -31.934163 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01069241 -0.93672980 1.43265660 - 2 h 1.0000 -1.37363810 0.02223590 0.52292381 - 3 h 1.0000 -0.02479650 3.14592971 -1.02667289 - 4 h 1.0000 1.37201353 0.05252761 0.52164454 - 5 li 3.0000 1.93961632 -1.22587388 -0.71014161 - 6 li 3.0000 -0.01504297 1.28491508 0.08342194 - 7 li 3.0000 -1.91470123 -1.26821863 -0.70825355 - 8 h 1.0000 -0.03466663 3.41227665 -0.29947382 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0040588616 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0011449514 0.3689655270 0.0216785096 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934162844833 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.020206 -1.770163 2.707328 0.000014 0.000084 -0.000187 - 2 h -2.595800 0.042020 0.988183 -0.000006 -0.000023 0.000015 - 3 h -0.046859 5.944945 -1.940130 0.000001 0.000124 0.000209 - 4 h 2.592730 0.099263 0.985765 0.000010 -0.000020 0.000019 - 5 li 3.665343 -2.316566 -1.341973 -0.000107 0.000013 0.000072 - 6 li -0.028427 2.428137 0.157645 -0.000017 -0.000173 0.000038 - 7 li -3.618261 -2.396586 -1.338405 0.000097 0.000017 0.000065 - 8 h -0.065510 6.448268 -0.565923 0.000008 -0.000022 -0.000230 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -31.93416284 -2.7D-06 0.00024 0.00003 0.00292 0.00693 71.9 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91405 -0.00004 - 2 Stretch 1 4 1.91357 -0.00004 - 3 Stretch 1 5 2.89757 -0.00008 - 4 Stretch 1 6 2.59939 -0.00004 - 5 Stretch 1 7 2.89837 -0.00007 - 6 Stretch 2 6 1.90612 -0.00003 - 7 Stretch 2 7 1.86382 -0.00004 - 8 Stretch 3 8 0.77450 -0.00024 - 9 Stretch 4 5 1.86381 -0.00004 - 10 Stretch 4 6 1.90650 -0.00003 - 11 Stretch 6 8 2.16163 0.00010 - 12 Bend 1 2 6 85.75519 0.00000 - 13 Bend 1 2 7 100.19691 -0.00001 - 14 Bend 1 4 5 100.17738 -0.00001 - 15 Bend 1 4 6 85.75803 0.00000 - 16 Bend 1 5 4 40.54270 0.00001 - 17 Bend 1 6 8 158.93325 0.00000 - 18 Bend 1 6 2 47.25052 -0.00000 - 19 Bend 1 6 4 47.23525 -0.00001 - 20 Bend 1 7 2 40.53858 0.00000 - 21 Bend 2 1 4 91.67525 0.00000 - 22 Bend 2 1 5 100.36843 0.00000 - 23 Bend 2 1 6 46.99430 0.00000 - 24 Bend 2 1 7 39.26452 0.00000 - 25 Bend 2 6 8 133.33812 0.00000 - 26 Bend 2 6 4 92.14062 -0.00001 - 27 Bend 3 8 6 80.08173 0.00003 - 28 Bend 4 1 5 39.27991 0.00001 - 29 Bend 4 1 6 47.00672 0.00000 - 30 Bend 4 1 7 100.37279 0.00000 - 31 Bend 4 6 8 133.11654 0.00000 - 32 Bend 5 1 6 73.02384 0.00000 - 33 Bend 5 1 7 83.37129 -0.00001 - 34 Bend 5 4 6 120.86608 -0.00001 - 35 Bend 6 1 7 73.00818 0.00000 - 36 Bend 6 2 7 120.88065 -0.00000 - 37 Torsion 1 2 6 8 -151.03970 0.00000 - 38 Torsion 1 2 6 4 16.29346 -0.00000 - 39 Torsion 1 4 6 8 151.08229 -0.00000 - 40 Torsion 1 4 6 2 -16.29758 0.00000 - 41 Torsion 1 5 4 6 -91.13142 0.00000 - 42 Torsion 1 6 8 3 179.12185 -0.00000 - 43 Torsion 1 6 2 7 -99.34935 0.00001 - 44 Torsion 1 6 4 5 99.32796 -0.00001 - 45 Torsion 1 7 2 6 91.14259 -0.00000 - 46 Torsion 2 1 4 5 -104.39694 0.00000 - 47 Torsion 2 1 4 6 16.22367 0.00000 - 48 Torsion 2 1 5 4 79.81910 0.00001 - 49 Torsion 2 1 6 8 101.55593 0.00000 - 50 Torsion 2 1 6 4 -157.54940 -0.00000 - 51 Torsion 2 6 8 3 -99.31604 -0.00000 - 52 Torsion 2 6 1 4 157.54940 0.00000 - 53 Torsion 2 6 1 5 122.82359 -0.00000 - 54 Torsion 2 6 1 7 34.71003 0.00000 - 55 Torsion 2 6 4 5 83.03038 -0.00001 - 56 Torsion 2 7 1 4 -79.80729 -0.00001 - 57 Torsion 2 7 1 5 -115.36890 -0.00001 - 58 Torsion 2 7 1 6 -41.14296 -0.00000 - 59 Torsion 3 8 6 4 98.15301 0.00000 - 60 Torsion 4 1 2 6 -16.22704 -0.00000 - 61 Torsion 4 1 2 7 104.40830 -0.00000 - 62 Torsion 4 1 6 8 -100.89467 0.00000 - 63 Torsion 4 5 1 6 41.15653 0.00000 - 64 Torsion 4 5 1 7 115.36555 0.00001 - 65 Torsion 4 6 1 5 -34.72581 -0.00001 - 66 Torsion 4 6 1 7 -122.83937 0.00000 - 67 Torsion 4 6 2 7 -83.05590 0.00001 - 68 Torsion 5 1 2 6 -54.79243 -0.00001 - 69 Torsion 5 1 2 7 65.84291 -0.00001 - 70 Torsion 5 1 4 6 120.62060 -0.00000 - 71 Torsion 5 1 6 8 -135.62048 -0.00000 - 72 Torsion 5 4 1 6 -120.62060 0.00000 - 73 Torsion 5 4 1 7 -65.84824 0.00001 - 74 Torsion 5 4 6 8 -109.58975 -0.00001 - 75 Torsion 6 1 2 7 120.63534 -0.00000 - 76 Torsion 6 2 1 7 -120.63534 0.00000 - 77 Torsion 6 4 1 7 54.77236 0.00001 - 78 Torsion 7 1 6 8 136.26596 0.00001 - 79 Torsion 7 2 6 8 109.61095 0.00001 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 72.1 - Time prior to 1st pass: 72.2 - - - Total DFT energy = -31.934164215076 - One electron energy = -78.913793449239 - Coulomb energy = 35.368566657360 - Exchange-Corr. energy = -8.392991565719 - Nuclear repulsion energy = 20.004054142522 - - Numeric. integr. density = 14.999993845779 - - Total iterative time = 4.3s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.4D-06 hess= 1.1D-06 energy= -31.934164 mode=accept - new step= 1.00 predicted energy= -31.934164 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01057515 -0.93688194 1.43264723 - 2 h 1.0000 -1.37226541 0.02229661 0.52230903 - 3 h 1.0000 -0.02506129 3.14260775 -1.02662111 - 4 h 1.0000 1.37075082 0.05222822 0.52109593 - 5 li 3.0000 1.94411033 -1.22280894 -0.70961670 - 6 li 3.0000 -0.01491478 1.28531075 0.08316777 - 7 li 3.0000 -1.91908917 -1.26506647 -0.70771946 - 8 h 1.0000 -0.03462882 3.40937667 -0.29915767 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0040541425 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0015871733 0.3933831943 0.0246849097 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934164215076 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019984 -1.770450 2.707311 0.000010 0.000107 -0.000124 - 2 h -2.593206 0.042134 0.987021 0.000068 -0.000071 -0.000030 - 3 h -0.047359 5.938668 -1.940033 0.000004 0.000006 -0.000028 - 4 h 2.590343 0.098697 0.984729 -0.000061 -0.000075 -0.000026 - 5 li 3.673836 -2.310774 -1.340981 -0.000066 0.000050 0.000079 - 6 li -0.028185 2.428885 0.157164 -0.000019 -0.000107 0.000028 - 7 li -3.626553 -2.390629 -1.337396 0.000059 0.000051 0.000075 - 8 h -0.065439 6.442788 -0.565326 0.000004 0.000039 0.000027 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -31.93416422 -1.4D-06 0.00007 0.00002 0.00352 0.00848 79.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91337 -0.00004 - 2 Stretch 1 4 1.91294 -0.00005 - 3 Stretch 1 5 2.89993 -0.00007 - 4 Stretch 1 6 2.59998 -0.00005 - 5 Stretch 1 7 2.90043 -0.00007 - 6 Stretch 2 6 1.90537 -0.00004 - 7 Stretch 2 7 1.86260 -0.00005 - 8 Stretch 3 8 0.77489 0.00002 - 9 Stretch 4 5 1.86256 -0.00005 - 10 Stretch 4 6 1.90587 -0.00003 - 11 Stretch 6 8 2.15829 0.00004 - 12 Bend 1 2 6 85.81934 0.00000 - 13 Bend 1 2 7 100.36335 0.00000 - 14 Bend 1 4 5 100.35738 0.00000 - 15 Bend 1 4 6 85.81754 0.00000 - 16 Bend 1 5 4 40.45883 -0.00000 - 17 Bend 1 6 8 158.93551 -0.00000 - 18 Bend 1 6 2 47.21940 -0.00000 - 19 Bend 1 6 4 47.20535 -0.00001 - 20 Bend 1 7 2 40.46053 -0.00000 - 21 Bend 2 1 4 91.60243 0.00000 - 22 Bend 2 1 5 100.36016 -0.00000 - 23 Bend 2 1 6 46.96126 0.00000 - 24 Bend 2 1 7 39.17611 -0.00000 - 25 Bend 2 6 8 133.36773 0.00000 - 26 Bend 2 6 4 92.06926 -0.00001 - 27 Bend 3 8 6 80.05988 0.00001 - 28 Bend 4 1 5 39.18379 -0.00000 - 29 Bend 4 1 6 46.97711 0.00000 - 30 Bend 4 1 7 100.36490 -0.00000 - 31 Bend 4 6 8 133.16305 0.00000 - 32 Bend 5 1 6 72.98523 -0.00000 - 33 Bend 5 1 7 83.52855 -0.00000 - 34 Bend 5 4 6 120.99001 -0.00000 - 35 Bend 6 1 7 72.97227 -0.00000 - 36 Bend 6 2 7 121.00350 -0.00000 - 37 Torsion 1 2 6 8 -151.02814 0.00001 - 38 Torsion 1 2 6 4 16.32847 0.00000 - 39 Torsion 1 4 6 8 151.06747 -0.00001 - 40 Torsion 1 4 6 2 -16.33228 -0.00000 - 41 Torsion 1 5 4 6 -91.33436 -0.00001 - 42 Torsion 1 6 8 3 179.16939 -0.00000 - 43 Torsion 1 6 2 7 -99.58477 -0.00001 - 44 Torsion 1 6 4 5 99.57636 0.00001 - 45 Torsion 1 7 2 6 91.34276 0.00001 - 46 Torsion 2 1 4 5 -104.50270 0.00000 - 47 Torsion 2 1 4 6 16.25776 0.00000 - 48 Torsion 2 1 5 4 79.67160 0.00000 - 49 Torsion 2 1 6 8 101.56170 0.00000 - 50 Torsion 2 1 6 4 -157.48735 0.00001 - 51 Torsion 2 6 8 3 -99.28201 -0.00000 - 52 Torsion 2 6 1 4 157.48735 -0.00001 - 53 Torsion 2 6 1 5 122.89217 -0.00000 - 54 Torsion 2 6 1 7 34.58560 -0.00000 - 55 Torsion 2 6 4 5 83.24408 0.00000 - 56 Torsion 2 7 1 4 -79.66238 -0.00000 - 57 Torsion 2 7 1 5 -115.19534 -0.00000 - 58 Torsion 2 7 1 6 -41.05350 -0.00000 - 59 Torsion 3 8 6 4 98.16872 0.00000 - 60 Torsion 4 1 2 6 -16.26207 -0.00000 - 61 Torsion 4 1 2 7 104.51255 -0.00000 - 62 Torsion 4 1 6 8 -100.95095 -0.00000 - 63 Torsion 4 5 1 6 41.07028 0.00000 - 64 Torsion 4 5 1 7 115.19815 0.00000 - 65 Torsion 4 6 1 5 -34.59518 0.00000 - 66 Torsion 4 6 1 7 -122.90174 0.00000 - 67 Torsion 4 6 2 7 -83.25630 -0.00000 - 68 Torsion 5 1 2 6 -54.71091 -0.00000 - 69 Torsion 5 1 2 7 66.06371 -0.00000 - 70 Torsion 5 1 4 6 120.76046 -0.00000 - 71 Torsion 5 1 6 8 -135.54613 0.00000 - 72 Torsion 5 4 1 6 -120.76046 0.00000 - 73 Torsion 5 4 1 7 -66.06268 0.00000 - 74 Torsion 5 4 6 8 -109.35618 -0.00000 - 75 Torsion 6 1 2 7 120.77462 -0.00000 - 76 Torsion 6 2 1 7 -120.77462 0.00000 - 77 Torsion 6 4 1 7 54.69778 0.00000 - 78 Torsion 7 1 6 8 136.14730 0.00000 - 79 Torsion 7 2 6 8 109.38709 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 79.3 - Time prior to 1st pass: 79.4 - - - Total DFT energy = -31.934164468697 - One electron energy = -78.911146096539 - Coulomb energy = 35.367144209814 - Exchange-Corr. energy = -8.392934547928 - Nuclear repulsion energy = 20.002771965957 - - Numeric. integr. density = 14.999993975005 - - Total iterative time = 1.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.6D-07 hess= 9.4D-09 energy= -31.934164 mode=accept - new step= 1.00 predicted energy= -31.934164 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01054756 -0.93704038 1.43263179 - 2 h 1.0000 -1.37227244 0.02243271 0.52231808 - 3 h 1.0000 -0.02515584 3.14202240 -1.02665165 - 4 h 1.0000 1.37078729 0.05228927 0.52112156 - 5 li 3.0000 1.94500601 -1.22238605 -0.70963444 - 6 li 3.0000 -0.01486053 1.28545740 0.08325957 - 7 li 3.0000 -1.91995765 -1.26459488 -0.70775313 - 8 h 1.0000 -0.03461757 3.40888216 -0.29918677 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 20.0027719660 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0017907369 0.3967192938 0.0247792385 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934164468697 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019932 -1.770750 2.707282 0.000009 0.000102 -0.000102 - 2 h -2.593219 0.042392 0.987038 0.000070 -0.000072 -0.000031 - 3 h -0.047538 5.937561 -1.940090 0.000005 -0.000008 -0.000052 - 4 h 2.590412 0.098812 0.984777 -0.000063 -0.000077 -0.000027 - 5 li 3.675528 -2.309975 -1.341015 -0.000053 0.000048 0.000070 - 6 li -0.028082 2.429162 0.157338 -0.000019 -0.000086 0.000020 - 7 li -3.628194 -2.389738 -1.337459 0.000047 0.000049 0.000068 - 8 h -0.065418 6.441853 -0.565381 0.000004 0.000043 0.000054 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -31.93416447 -2.5D-07 0.00006 0.00002 0.00063 0.00169 83.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91349 -0.00004 - 2 Stretch 1 4 1.91308 -0.00004 - 3 Stretch 1 5 2.90049 -0.00006 - 4 Stretch 1 6 2.60018 -0.00005 - 5 Stretch 1 7 2.90093 -0.00006 - 6 Stretch 2 6 1.90541 -0.00003 - 7 Stretch 2 7 1.86265 -0.00005 - 8 Stretch 3 8 0.77493 0.00005 - 9 Stretch 4 5 1.86260 -0.00005 - 10 Stretch 4 6 1.90590 -0.00003 - 11 Stretch 6 8 2.15768 0.00003 - 12 Bend 1 2 6 85.82344 0.00000 - 13 Bend 1 2 7 100.38090 0.00001 - 14 Bend 1 4 5 100.37716 0.00000 - 15 Bend 1 4 6 85.82125 0.00000 - 16 Bend 1 5 4 40.44987 -0.00000 - 17 Bend 1 6 8 158.94720 -0.00000 - 18 Bend 1 6 2 47.21878 -0.00000 - 19 Bend 1 6 4 47.20529 -0.00001 - 20 Bend 1 7 2 40.45244 -0.00000 - 21 Bend 2 1 4 91.59624 0.00000 - 22 Bend 2 1 5 100.36601 -0.00000 - 23 Bend 2 1 6 46.95778 0.00000 - 24 Bend 2 1 7 39.16666 -0.00000 - 25 Bend 2 6 8 133.36628 0.00000 - 26 Bend 2 6 4 92.06928 -0.00001 - 27 Bend 3 8 6 80.05983 0.00001 - 28 Bend 4 1 5 39.17297 -0.00000 - 29 Bend 4 1 6 46.97346 0.00000 - 30 Bend 4 1 7 100.37059 -0.00000 - 31 Bend 4 6 8 133.16748 0.00000 - 32 Bend 5 1 6 72.98115 -0.00000 - 33 Bend 5 1 7 83.55652 -0.00000 - 34 Bend 5 4 6 121.00573 -0.00000 - 35 Bend 6 1 7 72.96907 -0.00000 - 36 Bend 6 2 7 121.01851 -0.00000 - 37 Torsion 1 2 6 8 -151.04451 0.00001 - 38 Torsion 1 2 6 4 16.32617 0.00000 - 39 Torsion 1 4 6 8 151.08271 -0.00001 - 40 Torsion 1 4 6 2 -16.32983 -0.00000 - 41 Torsion 1 5 4 6 -91.35382 -0.00001 - 42 Torsion 1 6 8 3 179.18608 -0.00000 - 43 Torsion 1 6 2 7 -99.60812 -0.00001 - 44 Torsion 1 6 4 5 99.60209 0.00001 - 45 Torsion 1 7 2 6 91.36121 0.00001 - 46 Torsion 2 1 4 5 -104.52305 0.00000 - 47 Torsion 2 1 4 6 16.25449 0.00000 - 48 Torsion 2 1 5 4 79.64954 0.00000 - 49 Torsion 2 1 6 8 101.55128 0.00000 - 50 Torsion 2 1 6 4 -157.49057 0.00001 - 51 Torsion 2 6 8 3 -99.26402 -0.00000 - 52 Torsion 2 6 1 4 157.49057 -0.00001 - 53 Torsion 2 6 1 5 122.91070 -0.00000 - 54 Torsion 2 6 1 7 34.57156 -0.00000 - 55 Torsion 2 6 4 5 83.27226 0.00000 - 56 Torsion 2 7 1 4 -79.64109 -0.00000 - 57 Torsion 2 7 1 5 -115.17269 0.00000 - 58 Torsion 2 7 1 6 -41.04303 -0.00000 - 59 Torsion 3 8 6 4 98.16828 0.00000 - 60 Torsion 4 1 2 6 -16.25876 -0.00000 - 61 Torsion 4 1 2 7 104.53224 -0.00000 - 62 Torsion 4 1 6 8 -100.95815 -0.00000 - 63 Torsion 4 5 1 6 41.05953 0.00000 - 64 Torsion 4 5 1 7 115.17618 -0.00000 - 65 Torsion 4 6 1 5 -34.57987 0.00000 - 66 Torsion 4 6 1 7 -122.91901 0.00000 - 67 Torsion 4 6 2 7 -83.28194 -0.00001 - 68 Torsion 5 1 2 6 -54.69373 -0.00000 - 69 Torsion 5 1 2 7 66.09727 -0.00000 - 70 Torsion 5 1 4 6 120.77754 0.00000 - 71 Torsion 5 1 6 8 -135.53802 0.00000 - 72 Torsion 5 4 1 6 -120.77754 -0.00000 - 73 Torsion 5 4 1 7 -66.09546 0.00000 - 74 Torsion 5 4 6 8 -109.31520 -0.00000 - 75 Torsion 6 1 2 7 120.79100 0.00000 - 76 Torsion 6 2 1 7 -120.79100 -0.00000 - 77 Torsion 6 4 1 7 54.68209 0.00000 - 78 Torsion 7 1 6 8 136.12284 0.00000 - 79 Torsion 7 2 6 8 109.34737 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 84.0 - Time prior to 1st pass: 84.0 - - - Total DFT energy = -31.934165393726 - One electron energy = -78.896160567518 - Coulomb energy = 35.359615587610 - Exchange-Corr. energy = -8.392640377526 - Nuclear repulsion energy = 19.995019963707 - - Numeric. integr. density = 14.999994462356 - - Total iterative time = 3.4s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.4D-06 hess= 5.0D-07 energy= -31.934165 mode=accept - new step= 1.00 predicted energy= -31.934165 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 9 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01042805 -0.93797486 1.43249048 - 2 h 1.0000 -1.37308243 0.02344655 0.52273227 - 3 h 1.0000 -0.02565407 3.13944044 -1.02677063 - 4 h 1.0000 1.37173649 0.05299625 0.52161292 - 5 li 3.0000 1.94835734 -1.22113655 -0.71010973 - 6 li 3.0000 -0.01455912 1.28628766 0.08407694 - 7 li 3.0000 -1.92318800 -1.26304851 -0.70834928 - 8 h 1.0000 -0.03456144 3.40705166 -0.29957795 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9950199637 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0029354753 0.4068922595 0.0232848713 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165393726 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019706 -1.772515 2.707014 0.000006 0.000065 -0.000032 - 2 h -2.594750 0.044308 0.987821 0.000034 -0.000034 -0.000017 - 3 h -0.048479 5.932682 -1.940315 0.000004 -0.000031 -0.000051 - 4 h 2.592206 0.100148 0.985705 -0.000029 -0.000038 -0.000014 - 5 li 3.681862 -2.307613 -1.341913 -0.000005 0.000015 0.000024 - 6 li -0.027513 2.430731 0.158882 -0.000016 -0.000016 -0.000000 - 7 li -3.634298 -2.386816 -1.338586 0.000003 0.000015 0.000024 - 8 h -0.065312 6.438394 -0.566120 0.000004 0.000024 0.000067 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -31.93416539 -9.3D-07 0.00006 0.00001 0.00251 0.00633 90.3 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91470 -0.00002 - 2 Stretch 1 4 1.91439 -0.00002 - 3 Stretch 1 5 2.90284 -0.00002 - 4 Stretch 1 6 2.60119 -0.00002 - 5 Stretch 1 7 2.90306 -0.00002 - 6 Stretch 2 6 1.90598 -0.00001 - 7 Stretch 2 7 1.86367 -0.00001 - 8 Stretch 3 8 0.77492 0.00006 - 9 Stretch 4 5 1.86361 -0.00001 - 10 Stretch 4 6 1.90637 -0.00001 - 11 Stretch 6 8 2.15528 -0.00001 - 12 Bend 1 2 6 85.81474 -0.00000 - 13 Bend 1 2 7 100.40067 0.00001 - 14 Bend 1 4 5 100.40400 0.00001 - 15 Bend 1 4 6 85.81271 -0.00000 - 16 Bend 1 5 4 40.43952 -0.00000 - 17 Bend 1 6 8 159.02960 -0.00000 - 18 Bend 1 6 2 47.23333 -0.00000 - 19 Bend 1 6 4 47.22295 -0.00000 - 20 Bend 1 7 2 40.44448 -0.00000 - 21 Bend 2 1 4 91.59404 0.00000 - 22 Bend 2 1 5 100.40833 0.00000 - 23 Bend 2 1 6 46.95193 0.00000 - 24 Bend 2 1 7 39.15486 -0.00000 - 25 Bend 2 6 8 133.33863 0.00000 - 26 Bend 2 6 4 92.11248 -0.00000 - 27 Bend 3 8 6 80.04512 -0.00001 - 28 Bend 4 1 5 39.15648 -0.00000 - 29 Bend 4 1 6 46.96434 0.00000 - 30 Bend 4 1 7 100.41147 0.00000 - 31 Bend 4 6 8 133.17066 0.00000 - 32 Bend 5 1 6 72.97453 0.00000 - 33 Bend 5 1 7 83.65172 0.00000 - 34 Bend 5 4 6 121.03811 0.00000 - 35 Bend 6 1 7 72.96677 0.00000 - 36 Bend 6 2 7 121.04660 0.00000 - 37 Torsion 1 2 6 8 -151.16875 0.00001 - 38 Torsion 1 2 6 4 16.28926 0.00000 - 39 Torsion 1 4 6 8 151.20105 -0.00001 - 40 Torsion 1 4 6 2 -16.29207 -0.00000 - 41 Torsion 1 5 4 6 -91.36638 -0.00000 - 42 Torsion 1 6 8 3 179.27412 -0.00000 - 43 Torsion 1 6 2 7 -99.62677 -0.00001 - 44 Torsion 1 6 4 5 99.62921 0.00001 - 45 Torsion 1 7 2 6 91.36845 0.00000 - 46 Torsion 2 1 4 5 -104.59873 0.00000 - 47 Torsion 2 1 4 6 16.21093 0.00000 - 48 Torsion 2 1 5 4 79.58493 0.00000 - 49 Torsion 2 1 6 8 101.47512 0.00000 - 50 Torsion 2 1 6 4 -157.55019 0.00000 - 51 Torsion 2 6 8 3 -99.15667 -0.00000 - 52 Torsion 2 6 1 4 157.55019 -0.00000 - 53 Torsion 2 6 1 5 122.99606 -0.00000 - 54 Torsion 2 6 1 7 34.55074 -0.00000 - 55 Torsion 2 6 4 5 83.33714 0.00000 - 56 Torsion 2 7 1 4 -79.58023 -0.00000 - 57 Torsion 2 7 1 5 -115.12009 -0.00000 - 58 Torsion 2 7 1 6 -41.02458 0.00000 - 59 Torsion 3 8 6 4 98.15372 0.00000 - 60 Torsion 4 1 2 6 -16.21430 -0.00000 - 61 Torsion 4 1 2 7 104.60426 -0.00000 - 62 Torsion 4 1 6 8 -100.97468 -0.00000 - 63 Torsion 4 5 1 6 41.03722 0.00000 - 64 Torsion 4 5 1 7 115.12439 0.00000 - 65 Torsion 4 6 1 5 -34.55413 0.00000 - 66 Torsion 4 6 1 7 -122.99945 0.00000 - 67 Torsion 4 6 2 7 -83.33751 -0.00000 - 68 Torsion 5 1 2 6 -54.62377 -0.00000 - 69 Torsion 5 1 2 7 66.19479 0.00000 - 70 Torsion 5 1 4 6 120.80966 0.00000 - 71 Torsion 5 1 6 8 -135.52881 0.00000 - 72 Torsion 5 4 1 6 -120.80966 -0.00000 - 73 Torsion 5 4 1 7 -66.19153 -0.00000 - 74 Torsion 5 4 6 8 -109.16974 -0.00000 - 75 Torsion 6 1 2 7 120.81856 0.00000 - 76 Torsion 6 2 1 7 -120.81856 -0.00000 - 77 Torsion 6 4 1 7 54.61814 0.00000 - 78 Torsion 7 1 6 8 136.02586 -0.00000 - 79 Torsion 7 2 6 8 109.20447 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 90.5 - Time prior to 1st pass: 90.5 - - - Total DFT energy = -31.934165537061 - One electron energy = -78.886953296490 - Coulomb energy = 35.354728545134 - Exchange-Corr. energy = -8.392398863039 - Nuclear repulsion energy = 19.990458077335 - - Numeric. integr. density = 14.999994614942 - - Total iterative time = 2.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.7D-07 hess= 1.3D-07 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01038589 -0.93863393 1.43248598 - 2 h 1.0000 -1.37365529 0.02373003 0.52310813 - 3 h 1.0000 -0.02589388 3.13947264 -1.02714435 - 4 h 1.0000 1.37237748 0.05316573 0.52202185 - 5 li 3.0000 1.94930457 -1.22110455 -0.71037741 - 6 li 3.0000 -0.01441454 1.28646513 0.08460413 - 7 li 3.0000 -1.92408514 -1.26285706 -0.70868910 - 8 h 1.0000 -0.03454225 3.40682465 -0.29990422 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9904580773 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0035118539 0.4059165994 0.0229643957 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165537061 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019626 -1.773761 2.707006 0.000005 0.000035 0.000002 - 2 h -2.595832 0.044843 0.988531 0.000004 -0.000012 -0.000002 - 3 h -0.048932 5.932743 -1.941021 0.000004 -0.000015 -0.000028 - 4 h 2.593417 0.100469 0.986478 -0.000001 -0.000014 -0.000000 - 5 li 3.683651 -2.307553 -1.342419 0.000015 -0.000007 -0.000002 - 6 li -0.027240 2.431067 0.159879 -0.000015 0.000012 -0.000009 - 7 li -3.635994 -2.386454 -1.339228 -0.000016 -0.000008 -0.000002 - 8 h -0.065275 6.437965 -0.566737 0.000004 0.000008 0.000041 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -31.93416554 -1.4D-07 0.00003 0.00000 0.00079 0.00179 95.4 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91538 -0.00000 - 2 Stretch 1 4 1.91511 -0.00000 - 3 Stretch 1 5 2.90363 0.00001 - 4 Stretch 1 6 2.60163 -0.00000 - 5 Stretch 1 7 2.90378 0.00001 - 6 Stretch 2 6 1.90639 0.00000 - 7 Stretch 2 7 1.86430 0.00001 - 8 Stretch 3 8 0.77487 0.00003 - 9 Stretch 4 5 1.86425 0.00001 - 10 Stretch 4 6 1.90671 0.00000 - 11 Stretch 6 8 2.15504 -0.00001 - 12 Bend 1 2 6 85.80248 -0.00000 - 13 Bend 1 2 7 100.38723 0.00000 - 14 Bend 1 4 5 100.39199 0.00000 - 15 Bend 1 4 6 85.80116 -0.00000 - 16 Bend 1 5 4 40.44647 -0.00000 - 17 Bend 1 6 8 159.07341 -0.00000 - 18 Bend 1 6 2 47.24381 0.00000 - 19 Bend 1 6 4 47.23483 -0.00000 - 20 Bend 1 7 2 40.45169 -0.00000 - 21 Bend 2 1 4 91.60318 0.00001 - 22 Bend 2 1 5 100.42874 0.00001 - 23 Bend 2 1 6 46.95371 0.00000 - 24 Bend 2 1 7 39.16109 -0.00000 - 25 Bend 2 6 8 133.32166 -0.00000 - 26 Bend 2 6 4 92.14175 -0.00000 - 27 Bend 3 8 6 80.08867 -0.00000 - 28 Bend 4 1 5 39.16154 -0.00000 - 29 Bend 4 1 6 46.96401 0.00000 - 30 Bend 4 1 7 100.43100 0.00001 - 31 Bend 4 6 8 133.16778 -0.00000 - 32 Bend 5 1 6 72.97547 0.00000 - 33 Bend 5 1 7 83.67386 0.00000 - 34 Bend 5 4 6 121.03414 0.00000 - 35 Bend 6 1 7 72.96937 0.00000 - 36 Bend 6 2 7 121.04049 0.00000 - 37 Torsion 1 2 6 8 -151.23599 0.00000 - 38 Torsion 1 2 6 4 16.26595 0.00000 - 39 Torsion 1 4 6 8 151.26560 -0.00000 - 40 Torsion 1 4 6 2 -16.26837 -0.00000 - 41 Torsion 1 5 4 6 -91.34464 0.00000 - 42 Torsion 1 6 8 3 179.31454 -0.00000 - 43 Torsion 1 6 2 7 -99.60358 -0.00000 - 44 Torsion 1 6 4 5 99.60817 0.00000 - 45 Torsion 1 7 2 6 91.34458 -0.00000 - 46 Torsion 2 1 4 5 -104.61859 -0.00000 - 47 Torsion 2 1 4 6 16.18479 0.00000 - 48 Torsion 2 1 5 4 79.57580 0.00000 - 49 Torsion 2 1 6 8 101.43494 0.00000 - 50 Torsion 2 1 6 4 -157.58813 0.00000 - 51 Torsion 2 6 8 3 -99.10396 -0.00000 - 52 Torsion 2 6 1 4 157.58813 -0.00000 - 53 Torsion 2 6 1 5 123.02734 0.00000 - 54 Torsion 2 6 1 7 34.55900 -0.00000 - 55 Torsion 2 6 4 5 83.33980 0.00000 - 56 Torsion 2 7 1 4 -79.57271 -0.00000 - 57 Torsion 2 7 1 5 -115.11987 -0.00000 - 58 Torsion 2 7 1 6 -41.02980 0.00000 - 59 Torsion 3 8 6 4 98.14371 0.00000 - 60 Torsion 4 1 2 6 -16.18759 -0.00000 - 61 Torsion 4 1 2 7 104.62236 0.00000 - 62 Torsion 4 1 6 8 -100.97692 0.00000 - 63 Torsion 4 5 1 6 41.03996 0.00000 - 64 Torsion 4 5 1 7 115.12348 0.00000 - 65 Torsion 4 6 1 5 -34.56079 0.00000 - 66 Torsion 4 6 1 7 -123.02914 -0.00000 - 67 Torsion 4 6 2 7 -83.33763 -0.00000 - 68 Torsion 5 1 2 6 -54.60085 -0.00000 - 69 Torsion 5 1 2 7 66.20910 0.00000 - 70 Torsion 5 1 4 6 120.80338 0.00000 - 71 Torsion 5 1 6 8 -135.53771 0.00000 - 72 Torsion 5 4 1 6 -120.80338 -0.00000 - 73 Torsion 5 4 1 7 -66.20621 -0.00000 - 74 Torsion 5 4 6 8 -109.12622 -0.00000 - 75 Torsion 6 1 2 7 120.80995 0.00000 - 76 Torsion 6 2 1 7 -120.80995 -0.00000 - 77 Torsion 6 4 1 7 54.59717 0.00000 - 78 Torsion 7 1 6 8 135.99394 -0.00000 - 79 Torsion 7 2 6 8 109.16044 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 95.7 - Time prior to 1st pass: 95.7 - - - Total DFT energy = -31.934165580165 - One electron energy = -78.887064512462 - Coulomb energy = 35.354896549495 - Exchange-Corr. energy = -8.392434967255 - Nuclear repulsion energy = 19.990437350057 - - Numeric. integr. density = 14.999994576296 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.2D-08 hess=-1.1D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 11 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01038710 -0.93877194 1.43248497 - 2 h 1.0000 -1.37378892 0.02379064 0.52325673 - 3 h 1.0000 -0.02594257 3.13954225 -1.02721376 - 4 h 1.0000 1.37252806 0.05321898 0.52217655 - 5 li 3.0000 1.94894052 -1.22122679 -0.71049749 - 6 li 3.0000 -0.01438337 1.28645012 0.08478076 - 7 li 3.0000 -1.92372067 -1.26292387 -0.70883750 - 8 h 1.0000 -0.03454331 3.40698325 -0.30004523 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9904373501 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0036358111 0.4046237573 0.0226133823 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165580165 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019629 -1.774022 2.707004 0.000005 0.000032 -0.000006 - 2 h -2.596085 0.044958 0.988812 -0.000003 -0.000005 0.000002 - 3 h -0.049024 5.932875 -1.941153 0.000003 -0.000004 -0.000005 - 4 h 2.593702 0.100569 0.986771 0.000006 -0.000006 0.000004 - 5 li 3.682964 -2.307784 -1.342646 0.000009 -0.000010 -0.000002 - 6 li -0.027181 2.431038 0.160212 -0.000014 0.000003 -0.000007 - 7 li -3.635305 -2.386580 -1.339509 -0.000011 -0.000011 -0.000002 - 8 h -0.065277 6.438265 -0.567003 0.000004 0.000001 0.000016 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -31.93416558 -4.3D-08 0.00001 0.00000 0.00028 0.00069 100.4 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91551 -0.00000 - 2 Stretch 1 4 1.91524 -0.00000 - 3 Stretch 1 5 2.90347 0.00001 - 4 Stretch 1 6 2.60164 -0.00000 - 5 Stretch 1 7 2.90364 0.00001 - 6 Stretch 2 6 1.90645 0.00000 - 7 Stretch 2 7 1.86443 0.00001 - 8 Stretch 3 8 0.77484 0.00000 - 9 Stretch 4 5 1.86439 0.00001 - 10 Stretch 4 6 1.90675 0.00000 - 11 Stretch 6 8 2.15526 -0.00000 - 12 Bend 1 2 6 85.79779 -0.00000 - 13 Bend 1 2 7 100.37096 0.00000 - 14 Bend 1 4 5 100.37457 0.00000 - 15 Bend 1 4 6 85.79697 -0.00000 - 16 Bend 1 5 4 40.45519 -0.00000 - 17 Bend 1 6 8 159.08565 -0.00000 - 18 Bend 1 6 2 47.24721 0.00000 - 19 Bend 1 6 4 47.23844 0.00000 - 20 Bend 1 7 2 40.45982 -0.00000 - 21 Bend 2 1 4 91.60745 0.00001 - 22 Bend 2 1 5 100.42871 0.00001 - 23 Bend 2 1 6 46.95500 0.00000 - 24 Bend 2 1 7 39.16922 0.00000 - 25 Bend 2 6 8 133.31691 -0.00000 - 26 Bend 2 6 4 92.15098 0.00000 - 27 Bend 3 8 6 80.08817 -0.00000 - 28 Bend 4 1 5 39.17023 0.00000 - 29 Bend 4 1 6 46.96459 0.00000 - 30 Bend 4 1 7 100.43063 0.00001 - 31 Bend 4 6 8 133.16576 -0.00000 - 32 Bend 5 1 6 72.97581 0.00000 - 33 Bend 5 1 7 83.65983 0.00000 - 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60 Torsion 4 1 2 6 -16.17922 -0.00000 - 61 Torsion 4 1 2 7 104.61402 0.00000 - 62 Torsion 4 1 6 8 -100.97484 0.00000 - 63 Torsion 4 5 1 6 41.04871 0.00000 - 64 Torsion 4 5 1 7 115.13652 0.00000 - 65 Torsion 4 6 1 5 -34.57470 0.00000 - 66 Torsion 4 6 1 7 -123.02760 -0.00000 - 67 Torsion 4 6 2 7 -83.32294 -0.00000 - 68 Torsion 5 1 2 6 -54.60259 -0.00000 - 69 Torsion 5 1 2 7 66.19064 0.00000 - 70 Torsion 5 1 4 6 120.78725 0.00000 - 71 Torsion 5 1 6 8 -135.54954 0.00000 - 72 Torsion 5 4 1 6 -120.78725 -0.00000 - 73 Torsion 5 4 1 7 -66.18866 -0.00000 - 74 Torsion 5 4 6 8 -109.13110 -0.00000 - 75 Torsion 6 1 2 7 120.79324 0.00000 - 76 Torsion 6 2 1 7 -120.79324 -0.00000 - 77 Torsion 6 4 1 7 54.59859 0.00000 - 78 Torsion 7 1 6 8 135.99756 -0.00000 - 79 Torsion 7 2 6 8 109.16374 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 100.6 - Time prior to 1st pass: 100.6 - - - Total DFT energy = -31.934165623123 - One electron energy = -78.886512483333 - Coulomb energy = 35.354677470843 - Exchange-Corr. energy = -8.392446381895 - Nuclear repulsion energy = 19.990115771262 - - Numeric. integr. density = 14.999994579795 - - Total iterative time = 2.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-5.1D-08 hess= 8.2D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 12 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01037351 -0.93918518 1.43249284 - 2 h 1.0000 -1.37393993 0.02390522 0.52355728 - 3 h 1.0000 -0.02610879 3.13944912 -1.02744396 - 4 h 1.0000 1.37274041 0.05326147 0.52250291 - 5 li 3.0000 1.94867012 -1.22114890 -0.71071228 - 6 li 3.0000 -0.01428411 1.28643495 0.08520567 - 7 li 3.0000 -1.92343308 -1.26269044 -0.70912418 - 8 h 1.0000 -0.03454131 3.40703639 -0.30037326 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9901157713 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0040245771 0.4041812161 0.0223537875 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165623123 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019603 -1.774803 2.707019 0.000005 0.000019 -0.000007 - 2 h -2.596370 0.045174 0.989380 -0.000013 0.000006 0.000009 - 3 h -0.049338 5.932699 -1.941588 0.000003 0.000009 0.000022 - 4 h 2.594103 0.100650 0.987387 0.000015 0.000006 0.000010 - 5 li 3.682453 -2.307637 -1.343051 0.000006 -0.000015 -0.000006 - 6 li -0.026993 2.431010 0.161015 -0.000013 -0.000002 -0.000010 - 7 li -3.634761 -2.386139 -1.340050 -0.000007 -0.000015 -0.000005 - 8 h -0.065274 6.438365 -0.567623 0.000004 -0.000008 -0.000013 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -31.93416562 -4.3D-08 0.00002 0.00000 0.00042 0.00080 105.3 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91573 0.00000 - 2 Stretch 1 4 1.91548 0.00000 - 3 Stretch 1 5 2.90342 0.00001 - 4 Stretch 1 6 2.60176 -0.00000 - 5 Stretch 1 7 2.90358 0.00001 - 6 Stretch 2 6 1.90651 0.00000 - 7 Stretch 2 7 1.86461 0.00001 - 8 Stretch 3 8 0.77479 -0.00002 - 9 Stretch 4 5 1.86457 0.00001 - 10 Stretch 4 6 1.90677 0.00000 - 11 Stretch 6 8 2.15547 -0.00000 - 12 Bend 1 2 6 85.79476 -0.00000 - 13 Bend 1 2 7 100.35368 0.00000 - 14 Bend 1 4 5 100.35632 0.00000 - 15 Bend 1 4 6 85.79455 -0.00000 - 16 Bend 1 5 4 40.46522 -0.00000 - 17 Bend 1 6 8 159.11741 -0.00000 - 18 Bend 1 6 2 47.25133 0.00000 - 19 Bend 1 6 4 47.24325 0.00000 - 20 Bend 1 7 2 40.46921 -0.00000 - 21 Bend 2 1 4 91.60851 0.00000 - 22 Bend 2 1 5 100.42779 0.00000 - 23 Bend 2 1 6 46.95391 0.00000 - 24 Bend 2 1 7 39.17711 0.00000 - 25 Bend 2 6 8 133.30917 -0.00000 - 26 Bend 2 6 4 92.16399 0.00000 - 27 Bend 3 8 6 80.09496 0.00000 - 28 Bend 4 1 5 39.17846 0.00000 - 29 Bend 4 1 6 46.96221 0.00000 - 30 Bend 4 1 7 100.42892 0.00000 - 31 Bend 4 6 8 133.16754 -0.00000 - 32 Bend 5 1 6 72.97146 0.00000 - 33 Bend 5 1 7 83.64696 0.00000 - 34 Bend 5 4 6 120.99984 0.00000 - 35 Bend 6 1 7 72.96547 0.00000 - 36 Bend 6 2 7 121.00425 0.00000 - 37 Torsion 1 2 6 8 -151.30173 0.00000 - 38 Torsion 1 2 6 4 16.24457 -0.00000 - 39 Torsion 1 4 6 8 151.32893 -0.00000 - 40 Torsion 1 4 6 2 -16.24675 0.00000 - 41 Torsion 1 5 4 6 -91.30845 0.00000 - 42 Torsion 1 6 8 3 179.34901 -0.00000 - 43 Torsion 1 6 2 7 -99.55882 0.00000 - 44 Torsion 1 6 4 5 99.56166 -0.00000 - 45 Torsion 1 7 2 6 91.30797 -0.00000 - 46 Torsion 2 1 4 5 -104.60541 -0.00000 - 47 Torsion 2 1 4 6 16.16112 0.00000 - 48 Torsion 2 1 5 4 79.59272 0.00000 - 49 Torsion 2 1 6 8 101.40003 0.00000 - 50 Torsion 2 1 6 4 -157.62190 -0.00000 - 51 Torsion 2 6 8 3 -99.05438 -0.00000 - 52 Torsion 2 6 1 4 157.62190 0.00000 - 53 Torsion 2 6 1 5 123.03082 0.00000 - 54 Torsion 2 6 1 7 34.58938 -0.00000 - 55 Torsion 2 6 4 5 83.31491 -0.00000 - 56 Torsion 2 7 1 4 -79.59072 -0.00000 - 57 Torsion 2 7 1 5 -115.14492 -0.00000 - 58 Torsion 2 7 1 6 -41.05121 0.00000 - 59 Torsion 3 8 6 4 98.13084 0.00000 - 60 Torsion 4 1 2 6 -16.16337 -0.00000 - 61 Torsion 4 1 2 7 104.60763 0.00000 - 62 Torsion 4 1 6 8 -100.97807 0.00000 - 63 Torsion 4 5 1 6 41.05868 0.00000 - 64 Torsion 4 5 1 7 115.14594 0.00000 - 65 Torsion 4 6 1 5 -34.59108 0.00000 - 66 Torsion 4 6 1 7 -123.03253 -0.00000 - 67 Torsion 4 6 2 7 -83.31425 0.00000 - 68 Torsion 5 1 2 6 -54.59569 -0.00000 - 69 Torsion 5 1 2 7 66.17530 -0.00000 - 70 Torsion 5 1 4 6 120.76654 0.00000 - 71 Torsion 5 1 6 8 -135.56914 0.00000 - 72 Torsion 5 4 1 6 -120.76654 -0.00000 - 73 Torsion 5 4 1 7 -66.17469 0.00000 - 74 Torsion 5 4 6 8 -109.10941 -0.00000 - 75 Torsion 6 1 2 7 120.77100 0.00000 - 76 Torsion 6 2 1 7 -120.77100 -0.00000 - 77 Torsion 6 4 1 7 54.59185 0.00000 - 78 Torsion 7 1 6 8 135.98941 0.00000 - 79 Torsion 7 2 6 8 109.13945 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 105.5 - Time prior to 1st pass: 105.5 - - - Total DFT energy = -31.934165670865 - One electron energy = -78.887393404395 - Coulomb energy = 35.355136297807 - Exchange-Corr. energy = -8.392468908010 - Nuclear repulsion energy = 19.990560343732 - - Numeric. integr. density = 14.999994605456 - - Total iterative time = 1.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-4.9D-08 hess= 1.7D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 13 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01035386 -0.93966016 1.43251220 - 2 h 1.0000 -1.37391589 0.02397965 0.52385751 - 3 h 1.0000 -0.02632139 3.13915432 -1.02772266 - 4 h 1.0000 1.37280139 0.05322584 0.52284008 - 5 li 3.0000 1.94842256 -1.22082957 -0.71091045 - 6 li 3.0000 -0.01416052 1.28639062 0.08569459 - 7 li 3.0000 -1.92316320 -1.26217221 -0.70941093 - 8 h 1.0000 -0.03453998 3.40697414 -0.30075532 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9905603437 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0045017603 0.4053840197 0.0224420797 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165670865 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019566 -1.775700 2.707056 0.000004 0.000010 -0.000007 - 2 h -2.596325 0.045315 0.989947 -0.000015 0.000012 0.000010 - 3 h -0.049740 5.932141 -1.942114 0.000003 0.000015 0.000033 - 4 h 2.594218 0.100582 0.988024 0.000017 0.000012 0.000011 - 5 li 3.681985 -2.307033 -1.343426 0.000002 -0.000014 -0.000005 - 6 li -0.026760 2.430926 0.161939 -0.000012 -0.000009 -0.000012 - 7 li -3.634251 -2.385160 -1.340592 -0.000003 -0.000014 -0.000005 - 8 h -0.065271 6.438248 -0.568345 0.000004 -0.000012 -0.000026 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -31.93416567 -4.8D-08 0.00004 0.00000 0.00050 0.00098 110.0 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91584 0.00000 - 2 Stretch 1 4 1.91562 0.00000 - 3 Stretch 1 5 2.90335 0.00001 - 4 Stretch 1 6 2.60189 0.00000 - 5 Stretch 1 7 2.90350 0.00001 - 6 Stretch 2 6 1.90646 0.00000 - 7 Stretch 2 7 1.86462 0.00001 - 8 Stretch 3 8 0.77478 -0.00004 - 9 Stretch 4 5 1.86459 0.00001 - 10 Stretch 4 6 1.90669 0.00000 - 11 Stretch 6 8 2.15561 0.00000 - 12 Bend 1 2 6 85.79814 -0.00000 - 13 Bend 1 2 7 100.34557 -0.00000 - 14 Bend 1 4 5 100.34756 -0.00000 - 15 Bend 1 4 6 85.79826 -0.00000 - 16 Bend 1 5 4 40.47116 -0.00000 - 17 Bend 1 6 8 159.15403 -0.00000 - 18 Bend 1 6 2 47.25225 0.00000 - 19 Bend 1 6 4 47.24493 0.00000 - 20 Bend 1 7 2 40.47462 -0.00000 - 21 Bend 2 1 4 91.60249 0.00000 - 22 Bend 2 1 5 100.42107 0.00000 - 23 Bend 2 1 6 46.94961 0.00000 - 24 Bend 2 1 7 39.17981 0.00000 - 25 Bend 2 6 8 133.30456 -0.00000 - 26 Bend 2 6 4 92.16982 0.00000 - 27 Bend 3 8 6 80.09913 0.00000 - 28 Bend 4 1 5 39.18127 0.00000 - 29 Bend 4 1 6 46.95681 0.00000 - 30 Bend 4 1 7 100.42134 0.00000 - 31 Bend 4 6 8 133.17508 -0.00000 - 32 Bend 5 1 6 72.96223 0.00000 - 33 Bend 5 1 7 83.63578 0.00000 - 34 Bend 5 4 6 120.98305 0.00000 - 35 Bend 6 1 7 72.95636 0.00000 - 36 Bend 6 2 7 120.98587 0.00000 - 37 Torsion 1 2 6 8 -151.35378 0.00000 - 38 Torsion 1 2 6 4 16.23363 -0.00000 - 39 Torsion 1 4 6 8 151.37858 -0.00000 - 40 Torsion 1 4 6 2 -16.23560 0.00000 - 41 Torsion 1 5 4 6 -91.30425 0.00000 - 42 Torsion 1 6 8 3 179.38312 -0.00000 - 43 Torsion 1 6 2 7 -99.55089 0.00000 - 44 Torsion 1 6 4 5 99.55322 -0.00000 - 45 Torsion 1 7 2 6 91.30346 -0.00000 - 46 Torsion 2 1 4 5 -104.60137 -0.00000 - 47 Torsion 2 1 4 6 16.14851 -0.00000 - 48 Torsion 2 1 5 4 79.59264 0.00000 - 49 Torsion 2 1 6 8 101.37405 0.00000 - 50 Torsion 2 1 6 4 -157.63810 -0.00000 - 51 Torsion 2 6 8 3 -99.00852 -0.00000 - 52 Torsion 2 6 1 4 157.63810 0.00000 - 53 Torsion 2 6 1 5 123.03585 0.00000 - 54 Torsion 2 6 1 7 34.60110 0.00000 - 55 Torsion 2 6 4 5 83.31762 -0.00000 - 56 Torsion 2 7 1 4 -79.59170 -0.00000 - 57 Torsion 2 7 1 5 -115.14715 -0.00000 - 58 Torsion 2 7 1 6 -41.05964 0.00000 - 59 Torsion 3 8 6 4 98.12125 0.00000 - 60 Torsion 4 1 2 6 -16.15046 0.00000 - 61 Torsion 4 1 2 7 104.60223 0.00000 - 62 Torsion 4 1 6 8 -100.98785 0.00000 - 63 Torsion 4 5 1 6 41.06538 0.00000 - 64 Torsion 4 5 1 7 115.14659 0.00000 - 65 Torsion 4 6 1 5 -34.60224 -0.00000 - 66 Torsion 4 6 1 7 -123.03700 -0.00000 - 67 Torsion 4 6 2 7 -83.31727 0.00000 - 68 Torsion 5 1 2 6 -54.58538 -0.00000 - 69 Torsion 5 1 2 7 66.16731 -0.00000 - 70 Torsion 5 1 4 6 120.74989 0.00000 - 71 Torsion 5 1 6 8 -135.59009 0.00000 - 72 Torsion 5 4 1 6 -120.74989 -0.00000 - 73 Torsion 5 4 1 7 -66.16802 0.00000 - 74 Torsion 5 4 6 8 -109.06820 -0.00000 - 75 Torsion 6 1 2 7 120.75269 0.00000 - 76 Torsion 6 2 1 7 -120.75269 -0.00000 - 77 Torsion 6 4 1 7 54.58187 0.00000 - 78 Torsion 7 1 6 8 135.97515 0.00000 - 79 Torsion 7 2 6 8 109.09532 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 110.3 - Time prior to 1st pass: 110.3 - - - Total DFT energy = -31.934165771468 - One electron energy = -78.890238675358 - Coulomb energy = 35.356567924661 - Exchange-Corr. energy = -8.392506195370 - Nuclear repulsion energy = 19.992011174598 - - Numeric. integr. density = 14.999994737796 - - Total iterative time = 2.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.3D-07 hess= 3.3D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 14 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01028504 -0.94104289 1.43256378 - 2 h 1.0000 -1.37367581 0.02417453 0.52465684 - 3 h 1.0000 -0.02698017 3.13796389 -1.02853811 - 4 h 1.0000 1.37282766 0.05305574 0.52376000 - 5 li 3.0000 1.94810642 -1.21959487 -0.71142765 - 6 li 3.0000 -0.01378106 1.28630989 0.08712680 - 7 li 3.0000 -1.92277323 -1.26033930 -0.71019082 - 8 h 1.0000 -0.03453202 3.40653564 -0.30184582 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9920111746 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0059548667 0.4114468642 0.0231476829 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165771468 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019436 -1.778313 2.707153 0.000004 -0.000014 0.000002 - 2 h -2.595871 0.045683 0.991458 -0.000010 0.000022 0.000008 - 3 h -0.050985 5.929892 -1.943655 0.000002 0.000017 0.000029 - 4 h 2.594268 0.100261 0.989763 0.000010 0.000024 0.000007 - 5 li 3.681387 -2.304700 -1.344403 -0.000003 -0.000008 0.000000 - 6 li -0.026042 2.430773 0.164646 -0.000009 -0.000020 -0.000020 - 7 li -3.633515 -2.381696 -1.342066 0.000002 -0.000007 0.000000 - 8 h -0.065256 6.437419 -0.570406 0.000003 -0.000014 -0.000027 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -31.93416577 -1.0D-07 0.00004 0.00000 0.00153 0.00346 115.9 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91606 0.00000 - 2 Stretch 1 4 1.91590 0.00000 - 3 Stretch 1 5 2.90335 0.00000 - 4 Stretch 1 6 2.60228 0.00000 - 5 Stretch 1 7 2.90346 0.00000 - 6 Stretch 2 6 1.90624 -0.00000 - 7 Stretch 2 7 1.86449 0.00000 - 8 Stretch 3 8 0.77477 -0.00004 - 9 Stretch 4 5 1.86448 0.00000 - 10 Stretch 4 6 1.90637 -0.00000 - 11 Stretch 6 8 2.15571 0.00000 - 12 Bend 1 2 6 85.81463 -0.00000 - 13 Bend 1 2 7 100.34000 -0.00000 - 14 Bend 1 4 5 100.34134 -0.00000 - 15 Bend 1 4 6 85.81531 -0.00000 - 16 Bend 1 5 4 40.47935 0.00000 - 17 Bend 1 6 8 159.26254 -0.00000 - 18 Bend 1 6 2 47.25114 0.00000 - 19 Bend 1 6 4 47.24605 0.00000 - 20 Bend 1 7 2 40.48181 0.00000 - 21 Bend 2 1 4 91.57775 -0.00000 - 22 Bend 2 1 5 100.39959 -0.00000 - 23 Bend 2 1 6 46.93423 -0.00000 - 24 Bend 2 1 7 39.17819 0.00000 - 25 Bend 2 6 8 133.29527 -0.00000 - 26 Bend 2 6 4 92.17739 0.00000 - 27 Bend 3 8 6 80.10789 0.00000 - 28 Bend 4 1 5 39.17931 0.00000 - 29 Bend 4 1 6 46.93864 -0.00000 - 30 Bend 4 1 7 100.39751 -0.00000 - 31 Bend 4 6 8 133.20356 -0.00000 - 32 Bend 5 1 6 72.93204 -0.00000 - 33 Bend 5 1 7 83.61771 -0.00000 - 34 Bend 5 4 6 120.94776 -0.00000 - 35 Bend 6 1 7 72.92681 -0.00000 - 36 Bend 6 2 7 120.94611 -0.00000 - 37 Torsion 1 2 6 8 -151.50606 0.00000 - 38 Torsion 1 2 6 4 16.20790 -0.00000 - 39 Torsion 1 4 6 8 151.52346 -0.00000 - 40 Torsion 1 4 6 2 -16.20927 0.00000 - 41 Torsion 1 5 4 6 -91.31373 0.00000 - 42 Torsion 1 6 8 3 179.48950 -0.00000 - 43 Torsion 1 6 2 7 -99.55317 0.00000 - 44 Torsion 1 6 4 5 99.55518 -0.00000 - 45 Torsion 1 7 2 6 91.31179 -0.00000 - 46 Torsion 2 1 4 5 -104.59855 -0.00000 - 47 Torsion 2 1 4 6 16.11819 -0.00000 - 48 Torsion 2 1 5 4 79.57890 -0.00000 - 49 Torsion 2 1 6 8 101.29982 -0.00000 - 50 Torsion 2 1 6 4 -157.67499 -0.00000 - 51 Torsion 2 6 8 3 -98.86750 -0.00000 - 52 Torsion 2 6 1 4 157.67499 0.00000 - 53 Torsion 2 6 1 5 123.05441 0.00000 - 54 Torsion 2 6 1 7 34.62148 0.00000 - 55 Torsion 2 6 4 5 83.34591 -0.00000 - 56 Torsion 2 7 1 4 -79.58110 0.00000 - 57 Torsion 2 7 1 5 -115.13654 0.00000 - 58 Torsion 2 7 1 6 -41.07458 0.00000 - 59 Torsion 3 8 6 4 98.09316 0.00000 - 60 Torsion 4 1 2 6 -16.11938 0.00000 - 61 Torsion 4 1 2 7 104.59553 0.00000 - 62 Torsion 4 1 6 8 -101.02520 0.00000 - 63 Torsion 4 5 1 6 41.07583 -0.00000 - 64 Torsion 4 5 1 7 115.13217 -0.00000 - 65 Torsion 4 6 1 5 -34.62057 -0.00000 - 66 Torsion 4 6 1 7 -123.05351 -0.00000 - 67 Torsion 4 6 2 7 -83.34527 0.00000 - 68 Torsion 5 1 2 6 -54.54985 0.00000 - 69 Torsion 5 1 2 7 66.16507 0.00000 - 70 Torsion 5 1 4 6 120.71674 -0.00000 - 71 Torsion 5 1 6 8 -135.64577 0.00000 - 72 Torsion 5 4 1 6 -120.71674 0.00000 - 73 Torsion 5 4 1 7 -66.16886 -0.00000 - 74 Torsion 5 4 6 8 -108.92135 -0.00000 - 75 Torsion 6 1 2 7 120.71492 -0.00000 - 76 Torsion 6 2 1 7 -120.71492 0.00000 - 77 Torsion 6 4 1 7 54.54788 -0.00000 - 78 Torsion 7 1 6 8 135.92130 0.00000 - 79 Torsion 7 2 6 8 108.94078 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 116.1 - Time prior to 1st pass: 116.1 - - - Total DFT energy = -31.934165829637 - One electron energy = -78.893296811492 - Coulomb energy = 35.358140146894 - Exchange-Corr. energy = -8.392558129233 - Nuclear repulsion energy = 19.993548964194 - - Numeric. integr. density = 14.999994870348 - - Total iterative time = 1.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-7.0D-08 hess= 1.2D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 15 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01022187 -0.94212084 1.43259534 - 2 h 1.0000 -1.37339123 0.02433602 0.52527308 - 3 h 1.0000 -0.02754974 3.13668072 -1.02916767 - 4 h 1.0000 1.37277854 0.05288729 0.52448604 - 5 li 3.0000 1.94793532 -1.21844600 -0.71185586 - 6 li 3.0000 -0.01345574 1.28632505 0.08836153 - 7 li 3.0000 -1.92253601 -1.25867519 -0.71084164 - 8 h 1.0000 -0.03452618 3.40607559 -0.30274580 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9935489642 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0071955279 0.4180615682 0.0238554459 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165829637 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019317 -1.780350 2.707213 0.000002 -0.000029 0.000004 - 2 h -2.595333 0.045988 0.992622 -0.000004 0.000024 0.000005 - 3 h -0.052061 5.927467 -1.944845 0.000002 0.000010 0.000018 - 4 h 2.594175 0.099942 0.991135 0.000003 0.000027 0.000004 - 5 li 3.681064 -2.302529 -1.345213 -0.000011 0.000001 0.000004 - 6 li -0.025428 2.430802 0.166979 -0.000006 -0.000025 -0.000024 - 7 li -3.633066 -2.378551 -1.343296 0.000011 0.000002 0.000005 - 8 h -0.065245 6.436550 -0.572107 0.000003 -0.000011 -0.000016 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -31.93416583 -5.8D-08 0.00002 0.00000 0.00134 0.00314 120.7 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91616 0.00000 - 2 Stretch 1 4 1.91605 0.00000 - 3 Stretch 1 5 2.90340 -0.00000 - 4 Stretch 1 6 2.60259 0.00000 - 5 Stretch 1 7 2.90346 -0.00000 - 6 Stretch 2 6 1.90603 -0.00000 - 7 Stretch 2 7 1.86431 -0.00000 - 8 Stretch 3 8 0.77480 -0.00002 - 9 Stretch 4 5 1.86431 -0.00000 - 10 Stretch 4 6 1.90610 -0.00001 - 11 Stretch 6 8 2.15563 -0.00000 - 12 Bend 1 2 6 85.83046 0.00000 - 13 Bend 1 2 7 100.34313 -0.00000 - 14 Bend 1 4 5 100.34449 -0.00000 - 15 Bend 1 4 6 85.83125 0.00000 - 16 Bend 1 5 4 40.48184 0.00000 - 17 Bend 1 6 8 159.35571 -0.00000 - 18 Bend 1 6 2 47.24812 0.00000 - 19 Bend 1 6 4 47.24486 0.00000 - 20 Bend 1 7 2 40.48373 0.00000 - 21 Bend 2 1 4 91.55563 -0.00001 - 22 Bend 2 1 5 100.38008 -0.00000 - 23 Bend 2 1 6 46.92142 -0.00000 - 24 Bend 2 1 7 39.17313 0.00000 - 25 Bend 2 6 8 133.29065 -0.00000 - 26 Bend 2 6 4 92.17776 0.00000 - 27 Bend 3 8 6 80.10224 0.00000 - 28 Bend 4 1 5 39.17367 0.00000 - 29 Bend 4 1 6 46.92389 -0.00000 - 30 Bend 4 1 7 100.37622 -0.00000 - 31 Bend 4 6 8 133.23172 -0.00000 - 32 Bend 5 1 6 72.90709 -0.00000 - 33 Bend 5 1 7 83.60573 -0.00000 - 34 Bend 5 4 6 120.92475 -0.00000 - 35 Bend 6 1 7 72.90242 -0.00000 - 36 Bend 6 2 7 120.91963 -0.00000 - 37 Torsion 1 2 6 8 -151.63555 0.00000 - 38 Torsion 1 2 6 4 16.19236 -0.00000 - 39 Torsion 1 4 6 8 151.64663 -0.00000 - 40 Torsion 1 4 6 2 -16.19324 0.00000 - 41 Torsion 1 5 4 6 -91.32996 0.00000 - 42 Torsion 1 6 8 3 179.58200 -0.00000 - 43 Torsion 1 6 2 7 -99.56554 0.00000 - 44 Torsion 1 6 4 5 99.56773 -0.00000 - 45 Torsion 1 7 2 6 91.32720 -0.00000 - 46 Torsion 2 1 4 5 -104.59669 0.00000 - 47 Torsion 2 1 4 6 16.09943 -0.00000 - 48 Torsion 2 1 5 4 79.56539 -0.00000 - 49 Torsion 2 1 6 8 101.24034 -0.00000 - 50 Torsion 2 1 6 4 -157.69649 -0.00000 - 51 Torsion 2 6 8 3 -98.74288 -0.00000 - 52 Torsion 2 6 1 4 157.69649 0.00000 - 53 Torsion 2 6 1 5 123.06694 0.00000 - 54 Torsion 2 6 1 7 34.63229 0.00000 - 55 Torsion 2 6 4 5 83.37449 -0.00000 - 56 Torsion 2 7 1 4 -79.57010 0.00000 - 57 Torsion 2 7 1 5 -115.12319 0.00000 - 58 Torsion 2 7 1 6 -41.08319 0.00000 - 59 Torsion 3 8 6 4 98.06621 0.00000 - 60 Torsion 4 1 2 6 -16.10010 0.00000 - 61 Torsion 4 1 2 7 104.59064 -0.00000 - 62 Torsion 4 1 6 8 -101.06317 0.00000 - 63 Torsion 4 5 1 6 41.08117 -0.00000 - 64 Torsion 4 5 1 7 115.11614 -0.00000 - 65 Torsion 4 6 1 5 -34.62955 -0.00000 - 66 Torsion 4 6 1 7 -123.06420 -0.00000 - 67 Torsion 4 6 2 7 -83.37317 0.00000 - 68 Torsion 5 1 2 6 -54.52261 0.00000 - 69 Torsion 5 1 2 7 66.16813 0.00000 - 70 Torsion 5 1 4 6 120.69612 -0.00000 - 71 Torsion 5 1 6 8 -135.69272 -0.00000 - 72 Torsion 5 4 1 6 -120.69612 0.00000 - 73 Torsion 5 4 1 7 -66.17400 -0.00000 - 74 Torsion 5 4 6 8 -108.78564 -0.00000 - 75 Torsion 6 1 2 7 120.69074 -0.00000 - 76 Torsion 6 2 1 7 -120.69074 0.00000 - 77 Torsion 6 4 1 7 54.52211 -0.00000 - 78 Torsion 7 1 6 8 135.87263 0.00000 - 79 Torsion 7 2 6 8 108.79891 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 120.9 - Time prior to 1st pass: 120.9 - - - Total DFT energy = -31.934165850021 - One electron energy = -78.892326651293 - Coulomb energy = 35.357605969818 - Exchange-Corr. energy = -8.392532139575 - Nuclear repulsion energy = 19.993086971028 - - Numeric. integr. density = 14.999994924226 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.6D-08 hess= 5.9D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 16 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01020961 -0.94215157 1.43259751 - 2 h 1.0000 -1.37331625 0.02428774 0.52523419 - 3 h 1.0000 -0.02760367 3.13662110 -1.02922522 - 4 h 1.0000 1.37272958 0.05279116 0.52446368 - 5 li 3.0000 1.94829043 -1.21831663 -0.71181892 - 6 li 3.0000 -0.01342698 1.28637698 0.08843152 - 7 li 3.0000 -1.92288034 -1.25851435 -0.71081567 - 8 h 1.0000 -0.03452554 3.40596820 -0.30276207 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9930869710 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0072986518 0.4192385775 0.0243659214 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165850021 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.019293 -1.780408 2.707217 0.000002 -0.000024 0.000013 - 2 h -2.595191 0.045897 0.992549 -0.000000 0.000019 0.000001 - 3 h -0.052163 5.927354 -1.944954 0.000002 0.000005 0.000001 - 4 h 2.594083 0.099761 0.991093 -0.000000 0.000020 -0.000000 - 5 li 3.681735 -2.302285 -1.345143 -0.000005 0.000002 0.000003 - 6 li -0.025373 2.430900 0.167111 -0.000006 -0.000018 -0.000021 - 7 li -3.633717 -2.378247 -1.343247 0.000006 0.000003 0.000004 - 8 h -0.065244 6.436347 -0.572137 0.000003 -0.000007 0.000001 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -31.93416585 -2.0D-08 0.00000 0.00000 0.00023 0.00067 125.4 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91610 0.00000 - 2 Stretch 1 4 1.91601 0.00000 - 3 Stretch 1 5 2.90361 -0.00000 - 4 Stretch 1 6 2.60263 0.00000 - 5 Stretch 1 7 2.90364 -0.00000 - 6 Stretch 2 6 1.90603 -0.00000 - 7 Stretch 2 7 1.86425 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86424 -0.00000 - 10 Stretch 4 6 1.90612 -0.00000 - 11 Stretch 6 8 2.15549 -0.00000 - 12 Bend 1 2 6 85.83314 0.00000 - 13 Bend 1 2 7 100.35598 -0.00000 - 14 Bend 1 4 5 100.35841 -0.00000 - 15 Bend 1 4 6 85.83355 0.00000 - 16 Bend 1 5 4 40.47499 0.00000 - 17 Bend 1 6 8 159.36095 -0.00000 - 18 Bend 1 6 2 47.24579 0.00000 - 19 Bend 1 6 4 47.24263 0.00000 - 20 Bend 1 7 2 40.47732 0.00000 - 21 Bend 2 1 4 91.55339 -0.00000 - 22 Bend 2 1 5 100.38091 -0.00000 - 23 Bend 2 1 6 46.92106 -0.00000 - 24 Bend 2 1 7 39.16670 -0.00000 - 25 Bend 2 6 8 133.29334 -0.00000 - 26 Bend 2 6 4 92.17153 0.00000 - 27 Bend 3 8 6 80.10966 0.00000 - 28 Bend 4 1 5 39.16660 -0.00000 - 29 Bend 4 1 6 46.92382 -0.00000 - 30 Bend 4 1 7 100.37729 -0.00000 - 31 Bend 4 6 8 133.23771 -0.00000 - 32 Bend 5 1 6 72.90689 -0.00000 - 33 Bend 5 1 7 83.61741 -0.00000 - 34 Bend 5 4 6 120.93632 -0.00000 - 35 Bend 6 1 7 72.90256 -0.00000 - 36 Bend 6 2 7 120.93140 -0.00000 - 37 Torsion 1 2 6 8 -151.64166 0.00000 - 38 Torsion 1 2 6 4 16.19809 -0.00000 - 39 Torsion 1 4 6 8 151.65208 -0.00000 - 40 Torsion 1 4 6 2 -16.19894 0.00000 - 41 Torsion 1 5 4 6 -91.34335 -0.00000 - 42 Torsion 1 6 8 3 179.59090 -0.00000 - 43 Torsion 1 6 2 7 -99.58244 0.00000 - 44 Torsion 1 6 4 5 99.58564 -0.00000 - 45 Torsion 1 7 2 6 91.34044 0.00000 - 46 Torsion 2 1 4 5 -104.60292 0.00000 - 47 Torsion 2 1 4 6 16.10567 -0.00000 - 48 Torsion 2 1 5 4 79.55774 -0.00000 - 49 Torsion 2 1 6 8 101.24002 -0.00000 - 50 Torsion 2 1 6 4 -157.68746 -0.00000 - 51 Torsion 2 6 8 3 -98.73089 -0.00000 - 52 Torsion 2 6 1 4 157.68746 0.00000 - 53 Torsion 2 6 1 5 123.06897 0.00000 - 54 Torsion 2 6 1 7 34.62159 0.00000 - 55 Torsion 2 6 4 5 83.38669 -0.00000 - 56 Torsion 2 7 1 4 -79.56243 0.00000 - 57 Torsion 2 7 1 5 -115.11269 0.00000 - 58 Torsion 2 7 1 6 -41.07628 0.00000 - 59 Torsion 3 8 6 4 98.06340 0.00000 - 60 Torsion 4 1 2 6 -16.10642 0.00000 - 61 Torsion 4 1 2 7 104.59705 -0.00000 - 62 Torsion 4 1 6 8 -101.07252 0.00000 - 63 Torsion 4 5 1 6 41.07472 -0.00000 - 64 Torsion 4 5 1 7 115.10648 -0.00000 - 65 Torsion 4 6 1 5 -34.61849 -0.00000 - 66 Torsion 4 6 1 7 -123.06587 -0.00000 - 67 Torsion 4 6 2 7 -83.38434 0.00000 - 68 Torsion 5 1 2 6 -54.52089 0.00000 - 69 Torsion 5 1 2 7 66.18258 0.00000 - 70 Torsion 5 1 4 6 120.70859 -0.00000 - 71 Torsion 5 1 6 8 -135.69101 0.00000 - 72 Torsion 5 4 1 6 -120.70859 0.00000 - 73 Torsion 5 4 1 7 -66.18767 -0.00000 - 74 Torsion 5 4 6 8 -108.76228 -0.00000 - 75 Torsion 6 1 2 7 120.70347 -0.00000 - 76 Torsion 6 2 1 7 -120.70347 0.00000 - 77 Torsion 6 4 1 7 54.52092 -0.00000 - 78 Torsion 7 1 6 8 135.86161 0.00000 - 79 Torsion 7 2 6 8 108.77591 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 125.7 - Time prior to 1st pass: 125.7 - - - Total DFT energy = -31.934165875818 - One electron energy = -78.891727482729 - Coulomb energy = 35.357370359120 - Exchange-Corr. energy = -8.392515135045 - Nuclear repulsion energy = 19.992706382835 - - Numeric. integr. density = 14.999995016516 + Time after variat. SCF: 37.6 + Time prior to 1st pass: 37.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342098698 -5.19D+01 2.07D-05 5.81D-08 38.6 + 1.67D-05 5.72D-08 + d= 0,ls=0.0,diis 2 -31.9342099059 -3.62D-08 8.79D-06 2.84D-09 39.4 + 1.96D-06 1.67D-09 + d= 0,ls=0.0,diis 3 -31.9342099032 2.78D-09 5.80D-06 4.02D-09 40.3 + 9.41D-07 2.14D-09 + + + Total DFT energy = -31.934209903162 + One electron energy = -78.883059470939 + Coulomb energy = 35.352658520867 + Exchange-Corr. energy = -8.392382918199 + Nuclear repulsion energy = 19.988573965110 + + Numeric. integr. density = 15.000001188770 Total iterative time = 2.7s @@ -4002,60 +1246,61 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-2.9D-08 hess= 3.7D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-8.9D-07 hess= 4.2D-08 energy= -31.934210 mode=accept + new step= 1.00 predicted energy= -31.934210 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 17 + Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01017533 -0.94244077 1.43258681 - 2 h 1.0000 -1.37317224 0.02426306 0.52534160 - 3 h 1.0000 -0.02784801 3.13618340 -1.02944782 - 4 h 1.0000 1.37269556 0.05260255 0.52463324 - 5 li 3.0000 1.94869570 -1.21791695 -0.71190043 - 6 li 3.0000 -0.01328878 1.28651362 0.08891651 - 7 li 3.0000 -1.92325580 -1.25792083 -0.71097941 - 8 h 1.0000 -0.03452493 3.40577856 -0.30304547 - + 1 li 3.0000 0.13217749 0.96014173 1.42088194 + 2 h 1.0000 -1.36721213 0.17317730 0.52390693 + 3 h 1.0000 -0.56456637 -3.10119449 -0.94882007 + 4 h 1.0000 1.35218762 -0.20634520 0.51658496 + 5 li 3.0000 2.08164240 0.97097237 -0.73169197 + 6 li 3.0000 -0.18148650 -1.25640733 0.09398740 + 7 li 3.0000 -1.75472689 1.50790669 -0.71792336 + 8 h 1.0000 -0.26044266 -3.38422914 -0.29447655 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9927063828 + Effective nuclear repulsion energy (a.u.) 19.9885739651 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0078040713 0.4224157035 0.0252315767 - - + -0.0136325324 0.0552722799 -0.0133087389 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165875818 + Total DFT energy = -31.934209903162 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4065,21 +1310,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019229 -1.780955 2.707197 0.000002 -0.000027 0.000019 - 2 h -2.594919 0.045851 0.992752 0.000004 0.000014 -0.000003 - 3 h -0.052625 5.926527 -1.945374 0.000002 -0.000002 -0.000020 - 4 h 2.594018 0.099404 0.991413 -0.000004 0.000015 -0.000004 - 5 li 3.682501 -2.301529 -1.345297 -0.000001 0.000004 0.000004 - 6 li -0.025112 2.431158 0.168028 -0.000006 -0.000006 -0.000022 - 7 li -3.634426 -2.377126 -1.343556 0.000002 0.000005 0.000005 - 8 h -0.065243 6.435988 -0.572673 0.000002 -0.000002 0.000021 - - no constraints, skipping 0.0000000000000000 + 1 li 0.249779 1.814405 2.685078 0.000011 -0.000037 0.000005 + 2 h -2.583656 0.327258 0.990041 -0.000009 0.000054 0.000030 + 3 h -1.066876 -5.860408 -1.793010 0.000065 0.000172 -0.000042 + 4 h 2.555264 -0.389936 0.976204 0.000003 0.000031 0.000020 + 5 li 3.933734 1.834872 -1.382697 0.000001 -0.000012 -0.000010 + 6 li -0.342960 -2.374266 0.177610 -0.000019 0.000094 -0.000106 + 7 li -3.315953 2.849530 -1.356678 -0.000019 -0.000018 0.000012 + 8 h -0.492165 -6.395266 -0.556480 -0.000034 -0.000284 0.000091 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -31.93416588 -2.6D-08 0.00002 0.00000 0.00051 0.00112 131.1 - ok +@ 3 -31.93420990 -8.5D-07 0.00012 0.00002 0.00068 0.00227 42.8 + @@ -4087,112 +1332,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91605 0.00000 - 2 Stretch 1 4 1.91597 0.00000 - 3 Stretch 1 5 2.90389 -0.00000 - 4 Stretch 1 6 2.60274 0.00000 - 5 Stretch 1 7 2.90389 -0.00000 - 6 Stretch 2 6 1.90605 -0.00000 - 7 Stretch 2 7 1.86416 -0.00000 - 8 Stretch 3 8 0.77485 0.00002 - 9 Stretch 4 5 1.86414 -0.00000 - 10 Stretch 4 6 1.90613 -0.00000 - 11 Stretch 6 8 2.15531 -0.00000 - 12 Bend 1 2 6 85.83851 0.00000 - 13 Bend 1 2 7 100.37274 -0.00000 - 14 Bend 1 4 5 100.37645 -0.00000 - 15 Bend 1 4 6 85.83849 0.00000 - 16 Bend 1 5 4 40.46661 0.00000 - 17 Bend 1 6 8 159.39678 -0.00000 - 18 Bend 1 6 2 47.24201 0.00000 - 19 Bend 1 6 4 47.23940 0.00000 - 20 Bend 1 7 2 40.46929 0.00000 - 21 Bend 2 1 4 91.54827 -0.00000 - 22 Bend 2 1 5 100.37870 -0.00000 - 23 Bend 2 1 6 46.91948 -0.00000 - 24 Bend 2 1 7 39.15797 -0.00000 - 25 Bend 2 6 8 133.29606 -0.00000 - 26 Bend 2 6 4 92.16283 0.00000 - 27 Bend 3 8 6 80.11269 0.00000 - 28 Bend 4 1 5 39.15694 -0.00000 - 29 Bend 4 1 6 46.92211 -0.00000 - 30 Bend 4 1 7 100.37519 -0.00000 - 31 Bend 4 6 8 133.25496 -0.00000 - 32 Bend 5 1 6 72.90317 -0.00000 - 33 Bend 5 1 7 83.62876 -0.00000 - 34 Bend 5 4 6 120.94688 -0.00000 - 35 Bend 6 1 7 72.89961 -0.00000 - 36 Bend 6 2 7 120.94180 -0.00000 - 37 Torsion 1 2 6 8 -151.68984 0.00000 - 38 Torsion 1 2 6 4 16.20394 -0.00000 - 39 Torsion 1 4 6 8 151.69744 -0.00000 - 40 Torsion 1 4 6 2 -16.20464 0.00000 - 41 Torsion 1 5 4 6 -91.36217 -0.00000 - 42 Torsion 1 6 8 3 179.63101 -0.00000 - 43 Torsion 1 6 2 7 -99.60547 0.00000 - 44 Torsion 1 6 4 5 99.60991 -0.00000 - 45 Torsion 1 7 2 6 91.35896 0.00000 - 46 Torsion 2 1 4 5 -104.60864 -0.00000 - 47 Torsion 2 1 4 6 16.11197 -0.00000 - 48 Torsion 2 1 5 4 79.54821 -0.00000 - 49 Torsion 2 1 6 8 101.22340 0.00000 - 50 Torsion 2 1 6 4 -157.67784 -0.00000 - 51 Torsion 2 6 8 3 -98.67461 -0.00000 - 52 Torsion 2 6 1 4 157.67784 0.00000 - 53 Torsion 2 6 1 5 123.07168 0.00000 - 54 Torsion 2 6 1 7 34.60994 0.00000 - 55 Torsion 2 6 4 5 83.40528 0.00000 - 56 Torsion 2 7 1 4 -79.55315 0.00000 - 57 Torsion 2 7 1 5 -115.09896 0.00000 - 58 Torsion 2 7 1 6 -41.06963 0.00000 - 59 Torsion 3 8 6 4 98.04899 0.00000 - 60 Torsion 4 1 2 6 -16.11268 0.00000 - 61 Torsion 4 1 2 7 104.60267 0.00000 - 62 Torsion 4 1 6 8 -101.09876 0.00000 - 63 Torsion 4 5 1 6 41.06809 -0.00000 - 64 Torsion 4 5 1 7 115.09360 -0.00000 - 65 Torsion 4 6 1 5 -34.60616 -0.00000 - 66 Torsion 4 6 1 7 -123.06789 -0.00000 - 67 Torsion 4 6 2 7 -83.40153 -0.00000 - 68 Torsion 5 1 2 6 -54.51624 0.00000 - 69 Torsion 5 1 2 7 66.19911 0.00000 - 70 Torsion 5 1 4 6 120.72061 -0.00000 - 71 Torsion 5 1 6 8 -135.70492 0.00000 - 72 Torsion 5 4 1 6 -120.72061 0.00000 - 73 Torsion 5 4 1 7 -66.20335 -0.00000 - 74 Torsion 5 4 6 8 -108.69265 -0.00000 - 75 Torsion 6 1 2 7 120.71535 -0.00000 - 76 Torsion 6 2 1 7 -120.71535 0.00000 - 77 Torsion 6 4 1 7 54.51726 -0.00000 - 78 Torsion 7 1 6 8 135.83335 0.00000 - 79 Torsion 7 2 6 8 108.70469 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91626 -0.00000 + 2 Stretch 1 4 1.91491 -0.00000 + 3 Stretch 1 5 2.90415 0.00000 + 4 Stretch 1 6 2.60233 0.00000 + 5 Stretch 1 7 2.90430 0.00000 + 6 Stretch 2 6 1.90643 0.00002 + 7 Stretch 2 7 1.86382 -0.00001 + 8 Stretch 3 8 0.77509 0.00007 + 9 Stretch 4 5 1.86450 -0.00000 + 10 Stretch 4 6 1.90614 0.00000 + 11 Stretch 6 8 2.16443 0.00010 + 12 Bend 1 2 6 85.80550 -0.00001 + 13 Bend 1 2 7 100.39687 0.00001 + 14 Bend 1 4 5 100.41489 0.00000 + 15 Bend 1 4 6 85.85139 0.00000 + 16 Bend 1 5 4 40.42899 -0.00000 + 17 Bend 1 6 8 158.94852 -0.00001 + 18 Bend 1 6 2 47.25571 -0.00000 + 19 Bend 1 6 4 47.21562 -0.00000 + 20 Bend 1 7 2 40.46384 -0.00000 + 21 Bend 2 1 4 91.56404 0.00001 + 22 Bend 2 1 5 100.35936 0.00000 + 23 Bend 2 1 6 46.93879 0.00001 + 24 Bend 2 1 7 39.13929 -0.00001 + 25 Bend 2 6 8 139.02323 0.00000 + 26 Bend 2 6 4 92.13977 -0.00000 + 27 Bend 3 8 6 78.86292 -0.00012 + 28 Bend 4 1 5 39.15612 -0.00000 + 29 Bend 4 1 6 46.93299 0.00000 + 30 Bend 4 1 7 100.43078 0.00001 + 31 Bend 4 6 8 127.64065 0.00000 + 32 Bend 5 1 6 72.91169 -0.00000 + 33 Bend 5 1 7 83.65996 0.00001 + 34 Bend 5 4 6 120.94423 -0.00000 + 35 Bend 6 1 7 72.95285 0.00000 + 36 Bend 6 2 7 121.06874 0.00000 + 37 Torsion 1 2 6 8 150.91111 -0.00001 + 38 Torsion 1 2 6 4 -16.24343 0.00000 + 39 Torsion 1 4 6 8 -153.13654 0.00001 + 40 Torsion 1 4 6 2 16.25423 -0.00000 + 41 Torsion 1 5 4 6 91.40013 0.00001 + 42 Torsion 1 6 8 3 169.90289 0.00002 + 43 Torsion 1 6 2 7 99.61742 0.00001 + 44 Torsion 1 6 4 5 -99.66236 -0.00001 + 45 Torsion 1 7 2 6 -91.35958 0.00000 + 46 Torsion 2 1 4 5 104.55784 -0.00000 + 47 Torsion 2 1 4 6 -16.16321 -0.00000 + 48 Torsion 2 1 5 4 -79.59848 -0.00001 + 49 Torsion 2 1 6 8 -117.43617 0.00000 + 50 Torsion 2 1 6 4 157.61262 0.00000 + 51 Torsion 2 6 8 3 73.60011 0.00003 + 52 Torsion 2 6 1 4 -157.61262 -0.00000 + 53 Torsion 2 6 1 5 -123.00914 -0.00000 + 54 Torsion 2 6 1 7 -34.53195 0.00001 + 55 Torsion 2 6 4 5 -83.40813 -0.00001 + 56 Torsion 2 7 1 4 79.49990 0.00000 + 57 Torsion 2 7 1 5 115.03458 0.00000 + 58 Torsion 2 7 1 6 41.00679 0.00001 + 59 Torsion 3 8 6 4 -122.69381 0.00001 + 60 Torsion 4 1 2 6 16.16164 0.00000 + 61 Torsion 4 1 2 7 -104.67778 -0.00000 + 62 Torsion 4 1 6 8 84.95121 0.00000 + 63 Torsion 4 5 1 6 -41.07445 -0.00000 + 64 Torsion 4 5 1 7 -115.14646 -0.00000 + 65 Torsion 4 6 1 5 34.60348 -0.00000 + 66 Torsion 4 6 1 7 123.08067 0.00001 + 67 Torsion 4 6 2 7 83.37399 0.00001 + 68 Torsion 5 1 2 6 54.57207 -0.00000 + 69 Torsion 5 1 2 7 -66.26735 -0.00000 + 70 Torsion 5 1 4 6 -120.72104 0.00000 + 71 Torsion 5 1 6 8 119.55469 0.00000 + 72 Torsion 5 4 1 6 120.72104 -0.00000 + 73 Torsion 5 4 1 7 66.17819 0.00000 + 74 Torsion 5 4 6 8 107.20109 0.00000 + 75 Torsion 6 1 2 7 -120.83942 -0.00000 + 76 Torsion 6 2 1 7 120.83942 0.00000 + 77 Torsion 6 4 1 7 -54.54286 0.00000 + 78 Torsion 7 1 6 8 -151.96812 0.00001 + 79 Torsion 7 2 6 8 -109.47147 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 131.3 - Time prior to 1st pass: 131.3 + Time after variat. SCF: 42.9 + Time prior to 1st pass: 42.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342047917 -5.19D+01 3.52D-04 1.91D-05 43.9 + 2.87D-04 1.88D-05 + d= 0,ls=0.0,diis 2 -31.9342167744 -1.20D-05 1.44D-04 7.98D-07 44.8 + 3.25D-05 4.57D-07 + d= 0,ls=0.0,diis 3 -31.9342160167 7.58D-07 9.58D-05 1.11D-06 45.6 + 1.56D-05 5.79D-07 + d= 0,ls=0.0,diis 4 -31.9342177826 -1.77D-06 1.66D-05 4.27D-08 46.5 + 4.29D-06 2.62D-08 + d= 0,ls=0.0,diis 5 -31.9342178506 -6.80D-08 1.88D-06 4.21D-10 47.3 + 3.84D-07 2.63D-10 + d= 0,ls=0.0,diis 6 -31.9342178510 -4.39D-10 6.84D-07 7.80D-11 48.2 + 1.60D-07 4.94D-11 - Total DFT energy = -31.934165901193 - One electron energy = -78.890778330975 - Coulomb energy = 35.356797989562 - Exchange-Corr. energy = -8.392489621945 - Nuclear repulsion energy = 19.992304062164 + Total DFT energy = -31.934217851048 + One electron energy = -78.881255785937 + Coulomb energy = 35.351867771540 + Exchange-Corr. energy = -8.392370496202 + Nuclear repulsion energy = 19.987540659551 - Numeric. integr. density = 14.999995089067 + Numeric. integr. density = 15.000001003750 - Total iterative time = 2.0s + Total iterative time = 5.3s @@ -4200,60 +1470,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-2.9D-08 hess= 3.6D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.5D-05 hess= 7.1D-06 energy= -31.934218 mode=accept + new step= 1.00 predicted energy= -31.934218 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 18 + Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01014159 -0.94263203 1.43255840 - 2 h 1.0000 -1.37305307 0.02421890 0.52542634 - 3 h 1.0000 -0.02810676 3.13574232 -1.02961942 - 4 h 1.0000 1.37270010 0.05238422 0.52479197 - 5 li 3.0000 1.94900809 -1.21764102 -0.71200078 - 6 li 3.0000 -0.01314067 1.28671804 0.08946413 - 7 li 3.0000 -1.92354244 -1.25743632 -0.71116947 - 8 h 1.0000 -0.03452999 3.40570853 -0.30334615 - + 1 li 3.0000 0.13103751 0.96075210 1.42180884 + 2 h 1.0000 -1.36549429 0.16920072 0.52226337 + 3 h 1.0000 -0.58652641 -3.11290446 -0.94653021 + 4 h 1.0000 1.35415509 -0.20416095 0.51742628 + 5 li 3.0000 2.08216239 0.97707415 -0.72843005 + 6 li 3.0000 -0.17746224 -1.25709385 0.09617622 + 7 li 3.0000 -1.75099278 1.50501654 -0.72095693 + 8 h 1.0000 -0.24930630 -3.37386233 -0.29930822 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9923040622 + Effective nuclear repulsion energy (a.u.) 19.9875406596 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0083335999 0.4253394842 0.0260962826 - - + 0.0133466158 0.0671226950 -0.0006700375 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165901193 + Total DFT energy = -31.934217851048 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4263,21 +1538,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019165 -1.781316 2.707143 0.000001 -0.000018 0.000029 - 2 h -2.594694 0.045767 0.992912 0.000008 0.000004 -0.000006 - 3 h -0.053114 5.925694 -1.945699 0.000001 -0.000005 -0.000021 - 4 h 2.594027 0.098992 0.991713 -0.000008 0.000004 -0.000008 - 5 li 3.683091 -2.301008 -1.345486 0.000005 0.000007 0.000002 - 6 li -0.024832 2.431545 0.169063 -0.000005 0.000003 -0.000021 - 7 li -3.634968 -2.376210 -1.343915 -0.000004 0.000007 0.000003 - 8 h -0.065252 6.435856 -0.573241 0.000002 -0.000003 0.000022 - - no constraints, skipping 0.0000000000000000 + 1 li 0.247625 1.815558 2.686829 0.000014 -0.000013 0.000023 + 2 h -2.580410 0.319743 0.986935 0.000017 -0.000048 0.000036 + 3 h -1.108374 -5.882536 -1.788683 0.000011 -0.000091 -0.000169 + 4 h 2.558982 -0.385808 0.977794 -0.000004 0.000012 -0.000005 + 5 li 3.934716 1.846402 -1.376533 0.000002 0.000011 -0.000010 + 6 li -0.335355 -2.375563 0.181747 0.000009 0.000143 0.000034 + 7 li -3.308897 2.844069 -1.362411 -0.000004 0.000007 -0.000021 + 8 h -0.471121 -6.375675 -0.565611 -0.000044 -0.000020 0.000113 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -31.93416590 -2.5D-08 0.00002 0.00000 0.00046 0.00103 136.5 - ok +@ 4 -31.93421785 -7.9D-06 0.00012 0.00002 0.01227 0.04105 50.8 + @@ -4285,117 +1560,135 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91596 0.00000 - 2 Stretch 1 4 1.91590 0.00000 - 3 Stretch 1 5 2.90413 0.00000 - 4 Stretch 1 6 2.60278 0.00000 - 5 Stretch 1 7 2.90410 0.00000 - 6 Stretch 2 6 1.90613 -0.00000 - 7 Stretch 2 7 1.86409 -0.00000 - 8 Stretch 3 8 0.77485 0.00002 - 9 Stretch 4 5 1.86407 -0.00000 - 10 Stretch 4 6 1.90621 -0.00000 - 11 Stretch 6 8 2.15520 -0.00001 - 12 Bend 1 2 6 85.84045 0.00000 - 13 Bend 1 2 7 100.38841 0.00000 - 14 Bend 1 4 5 100.39310 0.00000 - 15 Bend 1 4 6 85.84000 0.00000 - 16 Bend 1 5 4 40.45805 0.00000 - 17 Bend 1 6 8 159.43562 -0.00000 - 18 Bend 1 6 2 47.23831 0.00000 - 19 Bend 1 6 4 47.23613 0.00000 - 20 Bend 1 7 2 40.46094 0.00000 - 21 Bend 2 1 4 91.54836 -0.00000 - 22 Bend 2 1 5 100.37779 -0.00000 - 23 Bend 2 1 6 46.92124 -0.00000 - 24 Bend 2 1 7 39.15065 -0.00000 - 25 Bend 2 6 8 133.29973 -0.00000 - 26 Bend 2 6 4 92.15279 0.00000 - 27 Bend 3 8 6 80.10728 0.00000 - 28 Bend 4 1 5 39.14885 -0.00000 - 29 Bend 4 1 6 46.92387 -0.00000 - 30 Bend 4 1 7 100.37474 -0.00000 - 31 Bend 4 6 8 133.27436 -0.00000 - 32 Bend 5 1 6 72.90380 -0.00000 - 33 Bend 5 1 7 83.63655 -0.00000 - 34 Bend 5 4 6 120.95873 -0.00000 - 35 Bend 6 1 7 72.90103 -0.00000 - 36 Bend 6 2 7 120.95413 -0.00000 - 37 Torsion 1 2 6 8 -151.74203 0.00000 - 38 Torsion 1 2 6 4 16.21447 0.00000 - 39 Torsion 1 4 6 8 151.74654 -0.00000 - 40 Torsion 1 4 6 2 -16.21505 -0.00000 - 41 Torsion 1 5 4 6 -91.37636 -0.00000 - 42 Torsion 1 6 8 3 179.67361 -0.00000 - 43 Torsion 1 6 2 7 -99.62523 -0.00000 - 44 Torsion 1 6 4 5 99.63057 0.00000 - 45 Torsion 1 7 2 6 91.37315 0.00000 - 46 Torsion 2 1 4 5 -104.60942 0.00000 - 47 Torsion 2 1 4 6 16.12390 -0.00000 - 48 Torsion 2 1 5 4 79.54619 -0.00000 - 49 Torsion 2 1 6 8 101.20847 0.00000 - 50 Torsion 2 1 6 4 -157.66156 0.00000 - 51 Torsion 2 6 8 3 -98.61147 -0.00000 - 52 Torsion 2 6 1 4 157.66156 -0.00000 - 53 Torsion 2 6 1 5 123.06760 0.00000 - 54 Torsion 2 6 1 7 34.59801 -0.00000 - 55 Torsion 2 6 4 5 83.41551 0.00000 - 56 Torsion 2 7 1 4 -79.55084 0.00000 - 57 Torsion 2 7 1 5 -115.09153 0.00000 - 58 Torsion 2 7 1 6 -41.06382 0.00000 - 59 Torsion 3 8 6 4 98.02985 0.00000 - 60 Torsion 4 1 2 6 -16.12461 0.00000 - 61 Torsion 4 1 2 7 104.60399 -0.00000 - 62 Torsion 4 1 6 8 -101.12997 0.00000 - 63 Torsion 4 5 1 6 41.06278 -0.00000 - 64 Torsion 4 5 1 7 115.08752 -0.00000 - 65 Torsion 4 6 1 5 -34.59396 0.00000 - 66 Torsion 4 6 1 7 -123.06355 -0.00000 - 67 Torsion 4 6 2 7 -83.41077 -0.00000 - 68 Torsion 5 1 2 6 -54.52001 0.00000 - 69 Torsion 5 1 2 7 66.20859 0.00000 - 70 Torsion 5 1 4 6 120.73332 -0.00000 - 71 Torsion 5 1 6 8 -135.72393 0.00000 - 72 Torsion 5 4 1 6 -120.73332 0.00000 - 73 Torsion 5 4 1 7 -66.21160 -0.00000 - 74 Torsion 5 4 6 8 -108.62289 -0.00000 - 75 Torsion 6 1 2 7 120.72860 -0.00000 - 76 Torsion 6 2 1 7 -120.72860 0.00000 - 77 Torsion 6 4 1 7 54.52172 -0.00000 - 78 Torsion 7 1 6 8 135.80648 -0.00000 - 79 Torsion 7 2 6 8 108.63273 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91712 0.00000 + 2 Stretch 1 4 1.91597 -0.00001 + 3 Stretch 1 5 2.90356 0.00000 + 4 Stretch 1 6 2.60217 -0.00001 + 5 Stretch 1 7 2.90340 0.00001 + 6 Stretch 2 6 1.90454 -0.00002 + 7 Stretch 2 7 1.86510 0.00001 + 8 Stretch 3 8 0.77506 0.00010 + 9 Stretch 4 5 1.86480 0.00001 + 10 Stretch 4 6 1.90577 0.00000 + 11 Stretch 6 8 2.15459 0.00012 + 12 Bend 1 2 6 85.82757 0.00000 + 13 Bend 1 2 7 100.27635 -0.00000 + 14 Bend 1 4 5 100.33734 0.00000 + 15 Bend 1 4 6 85.82550 -0.00000 + 16 Bend 1 5 4 40.47816 -0.00000 + 17 Bend 1 6 8 159.19636 -0.00000 + 18 Bend 1 6 2 47.28899 0.00001 + 19 Bend 1 6 4 47.25171 -0.00000 + 20 Bend 1 7 2 40.51975 -0.00000 + 21 Bend 2 1 4 91.47910 -0.00000 + 22 Bend 2 1 5 100.33457 -0.00000 + 23 Bend 2 1 6 46.88344 -0.00001 + 24 Bend 2 1 7 39.20391 0.00000 + 25 Bend 2 6 8 139.11351 -0.00001 + 26 Bend 2 6 4 92.18413 0.00000 + 27 Bend 3 8 6 80.61911 0.00011 + 28 Bend 4 1 5 39.18450 0.00000 + 29 Bend 4 1 6 46.92279 0.00000 + 30 Bend 4 1 7 100.33601 -0.00000 + 31 Bend 4 6 8 127.60162 0.00000 + 32 Bend 5 1 6 72.97409 0.00000 + 33 Bend 5 1 7 83.56881 -0.00000 + 34 Bend 5 4 6 121.06753 -0.00000 + 35 Bend 6 1 7 72.95938 -0.00001 + 36 Bend 6 2 7 121.07583 -0.00000 + 37 Torsion 1 2 6 8 151.33180 -0.00000 + 38 Torsion 1 2 6 4 -16.32999 0.00000 + 39 Torsion 1 4 6 8 -153.49160 0.00001 + 40 Torsion 1 4 6 2 16.34008 0.00000 + 41 Torsion 1 5 4 6 91.34689 -0.00000 + 42 Torsion 1 6 8 3 167.71612 0.00002 + 43 Torsion 1 6 2 7 99.49008 0.00000 + 44 Torsion 1 6 4 5 -99.55985 -0.00000 + 45 Torsion 1 7 2 6 -91.31395 -0.00000 + 46 Torsion 2 1 4 5 104.61678 0.00000 + 47 Torsion 2 1 4 6 -16.22337 0.00000 + 48 Torsion 2 1 5 4 -79.50300 0.00000 + 49 Torsion 2 1 6 8 -117.85385 0.00001 + 50 Torsion 2 1 6 4 157.50473 0.00000 + 51 Torsion 2 6 8 3 70.69486 0.00002 + 52 Torsion 2 6 1 4 -157.50473 -0.00000 + 53 Torsion 2 6 1 5 -122.93935 0.00000 + 54 Torsion 2 6 1 7 -34.58186 -0.00000 + 55 Torsion 2 6 4 5 -83.21977 -0.00000 + 56 Torsion 2 7 1 4 79.50916 0.00000 + 57 Torsion 2 7 1 5 115.07491 0.00000 + 58 Torsion 2 7 1 6 40.95588 -0.00000 + 59 Torsion 3 8 6 4 -124.94036 0.00002 + 60 Torsion 4 1 2 6 16.23409 0.00000 + 61 Torsion 4 1 2 7 -104.61341 0.00000 + 62 Torsion 4 1 6 8 84.64142 0.00001 + 63 Torsion 4 5 1 6 -40.98775 -0.00000 + 64 Torsion 4 5 1 7 -115.09096 0.00000 + 65 Torsion 4 6 1 5 34.56538 0.00000 + 66 Torsion 4 6 1 7 122.92287 -0.00000 + 67 Torsion 4 6 2 7 83.16009 0.00000 + 68 Torsion 5 1 2 6 54.65639 0.00000 + 69 Torsion 5 1 2 7 -66.19110 0.00000 + 70 Torsion 5 1 4 6 -120.84015 0.00000 + 71 Torsion 5 1 6 8 119.20680 0.00001 + 72 Torsion 5 4 1 6 120.84015 -0.00000 + 73 Torsion 5 4 1 7 66.17468 -0.00000 + 74 Torsion 5 4 6 8 106.94856 0.00000 + 75 Torsion 6 1 2 7 -120.84750 0.00000 + 76 Torsion 6 2 1 7 120.84750 -0.00000 + 77 Torsion 6 4 1 7 -54.66547 0.00000 + 78 Torsion 7 1 6 8 -152.43571 0.00000 + 79 Torsion 7 2 6 8 -109.17812 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 136.8 - Time prior to 1st pass: 136.8 + Time after variat. SCF: 50.9 + Time prior to 1st pass: 50.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342183054 -5.19D+01 4.02D-05 5.68D-07 51.9 + 2.88D-05 5.61D-07 + d= 0,ls=0.0,diis 2 -31.9342186575 -3.52D-07 2.26D-05 2.30D-08 52.7 + 4.29D-06 1.33D-08 + d= 0,ls=0.0,diis 3 -31.9342186414 1.60D-08 1.57D-05 2.93D-08 53.6 + 2.49D-06 1.50D-08 + d= 0,ls=0.0,diis 4 -31.9342186867 -4.53D-08 2.96D-06 1.40D-09 54.5 + 6.11D-07 8.83D-10 + d= 0,ls=0.0,diis 5 -31.9342186890 -2.29D-09 2.94D-07 9.96D-12 55.4 + 5.85D-08 5.30D-12 - Total DFT energy = -31.934165925232 - One electron energy = -78.889974333072 - Coulomb energy = 35.356362255318 - Exchange-Corr. energy = -8.392455368375 - Nuclear repulsion energy = 19.991901520897 + Total DFT energy = -31.934218689000 + One electron energy = -78.883735234203 + Coulomb energy = 35.353049421990 + Exchange-Corr. energy = -8.392432915602 + Nuclear repulsion energy = 19.988900038815 - Numeric. integr. density = 14.999995102019 + Numeric. integr. density = 15.000000960569 - Total iterative time = 2.4s + Total iterative time = 4.5s @@ -4403,65 +1696,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-3.6D-08 hess= 1.2D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.6D-07 hess= 1.2D-07 energy= -31.934219 mode=accept + new step= 1.00 predicted energy= -31.934219 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 19 + Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01011570 -0.94274559 1.43250732 - 2 h 1.0000 -1.37301836 0.02415936 0.52552675 - 3 h 1.0000 -0.02836317 3.13546214 -1.02977898 - 4 h 1.0000 1.37279468 0.05216216 0.52497369 - 5 li 3.0000 1.94898054 -1.21763025 -0.71214353 - 6 li 3.0000 -0.01299039 1.28696233 0.09008838 - 7 li 3.0000 -1.92350009 -1.25720963 -0.71140938 - 8 h 1.0000 -0.03454207 3.40590213 -0.30365923 - + 1 li 3.0000 0.13073532 0.96053036 1.42184008 + 2 h 1.0000 -1.36529365 0.16831672 0.52178986 + 3 h 1.0000 -0.59028203 -3.11328802 -0.94518031 + 4 h 1.0000 1.35445060 -0.20408610 0.51751793 + 5 li 3.0000 2.08228427 0.97775347 -0.72788557 + 6 li 3.0000 -0.17674510 -1.25749923 0.09631042 + 7 li 3.0000 -1.75051374 1.50432623 -0.72151298 + 8 h 1.0000 -0.24706269 -3.37203151 -0.30043014 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9919015209 + Effective nuclear repulsion energy (a.u.) 19.9889000388 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0088596949 0.4267310367 0.0268163277 - - + 0.0171860558 0.0647109910 -0.0000884671 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165925232 + Total DFT energy = -31.934218689000 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4471,21 +1764,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019116 -1.781531 2.707046 0.000000 -0.000010 0.000029 - 2 h -2.594628 0.045655 0.993102 0.000006 -0.000003 -0.000005 - 3 h -0.053599 5.925164 -1.946000 0.000001 -0.000011 -0.000033 - 4 h 2.594206 0.098572 0.992056 -0.000005 -0.000004 -0.000006 - 5 li 3.683039 -2.300988 -1.345756 0.000008 0.000007 -0.000001 - 6 li -0.024548 2.432006 0.170242 -0.000005 0.000010 -0.000019 - 7 li -3.634888 -2.375782 -1.344369 -0.000006 0.000006 0.000000 - 8 h -0.065275 6.436222 -0.573833 0.000002 0.000004 0.000034 - - no constraints, skipping 0.0000000000000000 + 1 li 0.247054 1.815139 2.686888 0.000013 -0.000010 0.000026 + 2 h -2.580031 0.318072 0.986040 0.000018 -0.000060 0.000035 + 3 h -1.115471 -5.883261 -1.786132 0.000053 -0.000142 -0.000091 + 4 h 2.559540 -0.385667 0.977967 -0.000004 0.000009 -0.000010 + 5 li 3.934947 1.847686 -1.375504 0.000001 0.000012 -0.000010 + 6 li -0.334000 -2.376329 0.182000 0.000013 0.000132 0.000043 + 7 li -3.307991 2.842764 -1.363462 -0.000002 0.000010 -0.000025 + 8 h -0.466881 -6.372216 -0.567731 -0.000092 0.000050 0.000032 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -31.93416593 -2.4D-08 0.00003 0.00000 0.00039 0.00118 142.2 - ok +@ 5 -31.93421869 -8.4D-07 0.00012 0.00002 0.00209 0.00708 58.0 + @@ -4493,117 +1786,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91588 0.00000 - 2 Stretch 1 4 1.91582 0.00000 - 3 Stretch 1 5 2.90418 0.00000 - 4 Stretch 1 6 2.60273 0.00000 - 5 Stretch 1 7 2.90416 0.00000 - 6 Stretch 2 6 1.90629 0.00000 - 7 Stretch 2 7 1.86412 -0.00000 - 8 Stretch 3 8 0.77487 0.00003 - 9 Stretch 4 5 1.86409 -0.00000 - 10 Stretch 4 6 1.90637 0.00000 - 11 Stretch 6 8 2.15532 -0.00001 - 12 Bend 1 2 6 85.83658 0.00000 - 13 Bend 1 2 7 100.39339 0.00000 - 14 Bend 1 4 5 100.39799 0.00000 - 15 Bend 1 4 6 85.83602 0.00000 - 16 Bend 1 5 4 40.45430 0.00000 - 17 Bend 1 6 8 159.47714 -0.00000 - 18 Bend 1 6 2 47.23619 0.00000 - 19 Bend 1 6 4 47.23423 0.00000 - 20 Bend 1 7 2 40.45695 0.00000 - 21 Bend 2 1 4 91.55605 -0.00000 - 22 Bend 2 1 5 100.37825 -0.00000 - 23 Bend 2 1 6 46.92723 -0.00000 - 24 Bend 2 1 7 39.14966 -0.00000 - 25 Bend 2 6 8 133.30272 -0.00000 - 26 Bend 2 6 4 92.14519 0.00000 - 27 Bend 3 8 6 80.09536 0.00000 - 28 Bend 4 1 5 39.14772 -0.00000 - 29 Bend 4 1 6 46.92974 -0.00000 - 30 Bend 4 1 7 100.37597 -0.00000 - 31 Bend 4 6 8 133.29324 -0.00000 - 32 Bend 5 1 6 72.91022 -0.00000 - 33 Bend 5 1 7 83.63266 0.00000 - 34 Bend 5 4 6 120.96507 -0.00000 - 35 Bend 6 1 7 72.90815 -0.00000 - 36 Bend 6 2 7 120.96160 -0.00000 - 37 Torsion 1 2 6 8 -151.79852 0.00000 - 38 Torsion 1 2 6 4 16.22680 0.00000 - 39 Torsion 1 4 6 8 151.79989 -0.00000 - 40 Torsion 1 4 6 2 -16.22732 -0.00000 - 41 Torsion 1 5 4 6 -91.37587 -0.00000 - 42 Torsion 1 6 8 3 179.71582 -0.00000 - 43 Torsion 1 6 2 7 -99.62895 -0.00000 - 44 Torsion 1 6 4 5 99.63408 0.00000 - 45 Torsion 1 7 2 6 91.37306 0.00000 - 46 Torsion 2 1 4 5 -104.60078 0.00000 - 47 Torsion 2 1 4 6 16.13843 0.00000 - 48 Torsion 2 1 5 4 79.55772 -0.00000 - 49 Torsion 2 1 6 8 101.19449 0.00000 - 50 Torsion 2 1 6 4 -157.64330 0.00000 - 51 Torsion 2 6 8 3 -98.54434 -0.00000 - 52 Torsion 2 6 1 4 157.64330 -0.00000 - 53 Torsion 2 6 1 5 123.05407 0.00000 - 54 Torsion 2 6 1 7 34.59276 -0.00000 - 55 Torsion 2 6 4 5 83.40675 0.00000 - 56 Torsion 2 7 1 4 -79.56144 0.00000 - 57 Torsion 2 7 1 5 -115.09849 0.00000 - 58 Torsion 2 7 1 6 -41.06314 -0.00000 - 59 Torsion 3 8 6 4 98.00595 0.00000 - 60 Torsion 4 1 2 6 -16.13911 -0.00000 - 61 Torsion 4 1 2 7 104.59655 -0.00000 - 62 Torsion 4 1 6 8 -101.16222 -0.00000 - 63 Torsion 4 5 1 6 41.06279 0.00000 - 64 Torsion 4 5 1 7 115.09591 -0.00000 - 65 Torsion 4 6 1 5 -34.58922 0.00000 - 66 Torsion 4 6 1 7 -123.05053 -0.00000 - 67 Torsion 4 6 2 7 -83.40215 -0.00000 - 68 Torsion 5 1 2 6 -54.53525 0.00000 - 69 Torsion 5 1 2 7 66.20041 0.00000 - 70 Torsion 5 1 4 6 120.73921 -0.00000 - 71 Torsion 5 1 6 8 -135.75144 0.00000 - 72 Torsion 5 4 1 6 -120.73921 0.00000 - 73 Torsion 5 4 1 7 -66.20221 -0.00000 - 74 Torsion 5 4 6 8 -108.56604 0.00000 - 75 Torsion 6 1 2 7 120.73566 -0.00000 - 76 Torsion 6 2 1 7 -120.73566 0.00000 - 77 Torsion 6 4 1 7 54.53700 -0.00000 - 78 Torsion 7 1 6 8 135.78725 -0.00000 - 79 Torsion 7 2 6 8 108.57254 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91724 0.00000 + 2 Stretch 1 4 1.91614 -0.00001 + 3 Stretch 1 5 2.90347 0.00000 + 4 Stretch 1 6 2.60216 -0.00001 + 5 Stretch 1 7 2.90324 0.00001 + 6 Stretch 2 6 1.90437 -0.00003 + 7 Stretch 2 7 1.86524 0.00002 + 8 Stretch 3 8 0.77489 0.00000 + 9 Stretch 4 5 1.86481 0.00001 + 10 Stretch 4 6 1.90569 0.00000 + 11 Stretch 6 8 2.15258 0.00010 + 12 Bend 1 2 6 85.82837 0.00000 + 13 Bend 1 2 7 100.25954 -0.00000 + 14 Bend 1 4 5 100.32629 0.00000 + 15 Bend 1 4 6 85.82229 -0.00000 + 16 Bend 1 5 4 40.48580 -0.00000 + 17 Bend 1 6 8 159.23811 -0.00000 + 18 Bend 1 6 2 47.29327 0.00001 + 19 Bend 1 6 4 47.25744 -0.00000 + 20 Bend 1 7 2 40.52807 -0.00000 + 21 Bend 2 1 4 91.46859 -0.00001 + 22 Bend 2 1 5 100.33168 -0.00000 + 23 Bend 2 1 6 46.87836 -0.00001 + 24 Bend 2 1 7 39.21239 0.00000 + 25 Bend 2 6 8 139.13599 -0.00001 + 26 Bend 2 6 4 92.19048 0.00000 + 27 Bend 3 8 6 80.78240 0.00012 + 28 Bend 4 1 5 39.18790 0.00000 + 29 Bend 4 1 6 46.92026 0.00001 + 30 Bend 4 1 7 100.32581 -0.00001 + 31 Bend 4 6 8 127.58855 0.00000 + 32 Bend 5 1 6 72.98172 0.00001 + 33 Bend 5 1 7 83.55887 -0.00001 + 34 Bend 5 4 6 121.08526 -0.00000 + 35 Bend 6 1 7 72.96355 -0.00001 + 36 Bend 6 2 7 121.08067 -0.00000 + 37 Torsion 1 2 6 8 151.40344 -0.00000 + 38 Torsion 1 2 6 4 -16.34277 0.00000 + 39 Torsion 1 4 6 8 -153.55485 0.00001 + 40 Torsion 1 4 6 2 16.35247 0.00000 + 41 Torsion 1 5 4 6 91.33987 -0.00000 + 42 Torsion 1 6 8 3 167.30023 0.00002 + 43 Torsion 1 6 2 7 99.47105 -0.00000 + 44 Torsion 1 6 4 5 -99.54550 -0.00000 + 45 Torsion 1 7 2 6 -91.30563 -0.00000 + 46 Torsion 2 1 4 5 104.62439 0.00000 + 47 Torsion 2 1 4 6 -16.23299 0.00000 + 48 Torsion 2 1 5 4 -79.49091 0.00001 + 49 Torsion 2 1 6 8 -117.94299 0.00001 + 50 Torsion 2 1 6 4 157.48897 0.00000 + 51 Torsion 2 6 8 3 70.14010 0.00002 + 52 Torsion 2 6 1 4 -157.48897 -0.00000 + 53 Torsion 2 6 1 5 -122.92940 0.00000 + 54 Torsion 2 6 1 7 -34.58623 -0.00001 + 55 Torsion 2 6 4 5 -83.19303 -0.00000 + 56 Torsion 2 7 1 4 79.50853 -0.00000 + 57 Torsion 2 7 1 5 115.07797 0.00000 + 58 Torsion 2 7 1 6 40.94823 -0.00001 + 59 Torsion 3 8 6 4 -125.38425 0.00002 + 60 Torsion 4 1 2 6 16.24441 0.00000 + 61 Torsion 4 1 2 7 -104.60775 0.00000 + 62 Torsion 4 1 6 8 84.56804 0.00001 + 63 Torsion 4 5 1 6 -40.97473 -0.00000 + 64 Torsion 4 5 1 7 -115.08492 0.00000 + 65 Torsion 4 6 1 5 34.55956 0.00000 + 66 Torsion 4 6 1 7 122.90273 -0.00000 + 67 Torsion 4 6 2 7 83.12828 0.00000 + 68 Torsion 5 1 2 6 54.66803 0.00000 + 69 Torsion 5 1 2 7 -66.18413 0.00000 + 70 Torsion 5 1 4 6 -120.85737 0.00000 + 71 Torsion 5 1 6 8 119.12760 0.00001 + 72 Torsion 5 4 1 6 120.85737 -0.00000 + 73 Torsion 5 4 1 7 66.17434 -0.00000 + 74 Torsion 5 4 6 8 106.89965 0.00000 + 75 Torsion 6 1 2 7 -120.85216 0.00000 + 76 Torsion 6 2 1 7 120.85216 -0.00000 + 77 Torsion 6 4 1 7 -54.68303 0.00000 + 78 Torsion 7 1 6 8 -152.52923 0.00000 + 79 Torsion 7 2 6 8 -109.12551 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 142.5 - Time prior to 1st pass: 142.5 + Time after variat. SCF: 58.1 + Time prior to 1st pass: 58.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342109030 -5.19D+01 1.81D-04 1.77D-05 59.1 + 1.13D-04 1.75D-05 + d= 0,ls=0.0,diis 2 -31.9342219949 -1.11D-05 1.11D-04 5.92D-07 60.0 + 2.00D-05 3.46D-07 + d= 0,ls=0.0,diis 3 -31.9342216361 3.59D-07 7.87D-05 7.24D-07 60.9 + 1.24D-05 3.65D-07 + d= 0,ls=0.0,diis 4 -31.9342227431 -1.11D-06 1.59D-05 4.12D-08 61.8 + 3.14D-06 2.62D-08 + d= 0,ls=0.0,diis 5 -31.9342228111 -6.79D-08 1.59D-06 2.89D-10 62.7 + 3.00D-07 1.48D-10 + d= 0,ls=0.0,diis 6 -31.9342228114 -3.05D-10 5.04D-07 3.05D-11 63.5 + 1.05D-07 1.76D-11 - Total DFT energy = -31.934165948194 - One electron energy = -78.889919171134 - Coulomb energy = 35.356485984110 - Exchange-Corr. energy = -8.392500018305 - Nuclear repulsion energy = 19.991767257135 + Total DFT energy = -31.934222811388 + One electron energy = -78.902614968818 + Coulomb energy = 35.362185533553 + Exchange-Corr. energy = -8.392751224846 + Nuclear repulsion energy = 19.998957848723 - Numeric. integr. density = 14.999995065485 + Numeric. integr. density = 15.000000713910 - Total iterative time = 2.8s + Total iterative time = 5.4s @@ -4611,65 +1924,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-7.2D-08 hess= 4.9D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-6.1D-06 hess= 2.0D-06 energy= -31.934223 mode=accept + new step= 1.00 predicted energy= -31.934223 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 20 + Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01007094 -0.94300739 1.43238934 - 2 h 1.0000 -1.37296967 0.02407017 0.52579532 - 3 h 1.0000 -0.02889761 3.13491603 -1.03008515 - 4 h 1.0000 1.37301612 0.05175061 0.52541191 - 5 li 3.0000 1.94849617 -1.21771229 -0.71249289 - 6 li 3.0000 -0.01267392 1.28742659 0.09144491 - 7 li 3.0000 -1.92299421 -1.25682282 -0.71197270 - 8 h 1.0000 -0.03457100 3.40644175 -0.30438572 - + 1 li 3.0000 0.12882577 0.95858470 1.42167539 + 2 h 1.0000 -1.36443976 0.16315626 0.51874962 + 3 h 1.0000 -0.61067268 -3.11141895 -0.93554030 + 4 h 1.0000 1.35594618 -0.20435958 0.51793112 + 5 li 3.0000 2.08306248 0.98053293 -0.72494596 + 6 li 3.0000 -0.17277481 -1.26035017 0.09640146 + 7 li 3.0000 -1.74837314 1.50020677 -0.72457148 + 8 h 1.0000 -0.23400107 -3.36233003 -0.30725056 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9917672571 + Effective nuclear repulsion energy (a.u.) 19.9989578487 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0099679470 0.4286480688 0.0280479578 - - + 0.0360060224 0.0415179797 -0.0008161657 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165948194 + Total DFT energy = -31.934222811388 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4679,21 +1992,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.019031 -1.782026 2.706823 0.000001 -0.000005 0.000015 - 2 h -2.594536 0.045486 0.993609 -0.000003 -0.000009 -0.000003 - 3 h -0.054609 5.924132 -1.946579 0.000001 -0.000009 -0.000024 - 4 h 2.594624 0.097794 0.992885 0.000004 -0.000010 -0.000003 - 5 li 3.682124 -2.301143 -1.346416 0.000001 0.000003 0.000003 - 6 li -0.023950 2.432883 0.172806 -0.000003 0.000022 -0.000012 - 7 li -3.633932 -2.375051 -1.345433 -0.000002 0.000001 0.000002 - 8 h -0.065330 6.437242 -0.575206 0.000001 0.000008 0.000022 - - no constraints, skipping 0.0000000000000000 + 1 li 0.243445 1.811462 2.686577 0.000008 0.000001 0.000038 + 2 h -2.578417 0.308321 0.980295 0.000015 -0.000108 0.000028 + 3 h -1.154004 -5.879729 -1.767915 0.000203 -0.000264 0.000156 + 4 h 2.562367 -0.386184 0.978748 -0.000004 -0.000004 -0.000036 + 5 li 3.936417 1.852939 -1.369949 -0.000002 0.000016 -0.000005 + 6 li -0.326497 -2.381716 0.182172 0.000035 0.000026 0.000052 + 7 li -3.303946 2.834980 -1.369242 0.000006 0.000020 -0.000035 + 8 h -0.442198 -6.353882 -0.580619 -0.000261 0.000314 -0.000198 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -31.93416595 -2.3D-08 0.00002 0.00000 0.00089 0.00256 148.0 - ok +@ 6 -31.93422281 -4.1D-06 0.00031 0.00004 0.01182 0.03802 66.2 + @@ -4701,117 +2014,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 0.00000 - 2 Stretch 1 4 1.91566 0.00000 - 3 Stretch 1 5 2.90404 0.00000 - 4 Stretch 1 6 2.60259 0.00001 - 5 Stretch 1 7 2.90405 0.00000 - 6 Stretch 2 6 1.90660 0.00001 - 7 Stretch 2 7 1.86421 -0.00000 - 8 Stretch 3 8 0.77485 0.00002 - 9 Stretch 4 5 1.86417 -0.00000 - 10 Stretch 4 6 1.90666 0.00001 - 11 Stretch 6 8 2.15578 -0.00000 - 12 Bend 1 2 6 85.82676 0.00000 - 13 Bend 1 2 7 100.39103 0.00000 - 14 Bend 1 4 5 100.39405 0.00000 - 15 Bend 1 4 6 85.82645 0.00000 - 16 Bend 1 5 4 40.45339 0.00000 - 17 Bend 1 6 8 159.56720 -0.00000 - 18 Bend 1 6 2 47.23349 -0.00000 - 19 Bend 1 6 4 47.23193 -0.00000 - 20 Bend 1 7 2 40.45497 0.00000 - 21 Bend 2 1 4 91.57300 0.00000 - 22 Bend 2 1 5 100.37654 0.00000 - 23 Bend 2 1 6 46.93974 0.00000 - 24 Bend 2 1 7 39.15400 -0.00000 - 25 Bend 2 6 8 133.30675 0.00000 - 26 Bend 2 6 4 92.13385 -0.00000 - 27 Bend 3 8 6 80.06363 -0.00000 - 28 Bend 4 1 5 39.15256 -0.00000 - 29 Bend 4 1 6 46.94162 0.00000 - 30 Bend 4 1 7 100.37573 0.00000 - 31 Bend 4 6 8 133.33041 0.00000 - 32 Bend 5 1 6 72.92381 -0.00000 - 33 Bend 5 1 7 83.61069 0.00000 - 34 Bend 5 4 6 120.96715 0.00000 - 35 Bend 6 1 7 72.92285 -0.00000 - 36 Bend 6 2 7 120.96597 0.00000 - 37 Torsion 1 2 6 8 -151.92204 0.00000 - 38 Torsion 1 2 6 4 16.24859 0.00000 - 39 Torsion 1 4 6 8 151.91694 -0.00000 - 40 Torsion 1 4 6 2 -16.24902 -0.00000 - 41 Torsion 1 5 4 6 -91.36258 -0.00000 - 42 Torsion 1 6 8 3 179.80389 -0.00000 - 43 Torsion 1 6 2 7 -99.62046 -0.00000 - 44 Torsion 1 6 4 5 99.62384 0.00000 - 45 Torsion 1 7 2 6 91.36088 0.00000 - 46 Torsion 2 1 4 5 -104.57523 0.00000 - 47 Torsion 2 1 4 6 16.16436 0.00000 - 48 Torsion 2 1 5 4 79.58965 0.00000 - 49 Torsion 2 1 6 8 101.16204 0.00000 - 50 Torsion 2 1 6 4 -157.61144 0.00000 - 51 Torsion 2 6 8 3 -98.40288 -0.00000 - 52 Torsion 2 6 1 4 157.61144 -0.00000 - 53 Torsion 2 6 1 5 123.02115 0.00000 - 54 Torsion 2 6 1 7 34.59221 -0.00000 - 55 Torsion 2 6 4 5 83.37482 0.00000 - 56 Torsion 2 7 1 4 -79.59128 -0.00000 - 57 Torsion 2 7 1 5 -115.12346 0.00000 - 58 Torsion 2 7 1 6 -41.06798 -0.00000 - 59 Torsion 3 8 6 4 97.95426 0.00000 - 60 Torsion 4 1 2 6 -16.16487 -0.00000 - 61 Torsion 4 1 2 7 104.57351 -0.00000 - 62 Torsion 4 1 6 8 -101.22652 -0.00000 - 63 Torsion 4 5 1 6 41.06862 0.00000 - 64 Torsion 4 5 1 7 115.12307 -0.00000 - 65 Torsion 4 6 1 5 -34.59029 0.00000 - 66 Torsion 4 6 1 7 -123.01923 0.00000 - 67 Torsion 4 6 2 7 -83.37186 -0.00000 - 68 Torsion 5 1 2 6 -54.57075 0.00000 - 69 Torsion 5 1 2 7 66.16763 0.00000 - 70 Torsion 5 1 4 6 120.73959 0.00000 - 71 Torsion 5 1 6 8 -135.81680 0.00000 - 72 Torsion 5 4 1 6 -120.73959 -0.00000 - 73 Torsion 5 4 1 7 -66.16771 -0.00000 - 74 Torsion 5 4 6 8 -108.45922 -0.00000 - 75 Torsion 6 1 2 7 120.73838 0.00000 - 76 Torsion 6 2 1 7 -120.73838 -0.00000 - 77 Torsion 6 4 1 7 54.57188 -0.00000 - 78 Torsion 7 1 6 8 135.75425 -0.00000 - 79 Torsion 7 2 6 8 108.45751 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91777 0.00001 + 2 Stretch 1 4 1.91703 -0.00001 + 3 Stretch 1 5 2.90302 0.00000 + 4 Stretch 1 6 2.60211 -0.00002 + 5 Stretch 1 7 2.90234 0.00002 + 6 Stretch 2 6 1.90389 -0.00004 + 7 Stretch 2 7 1.86573 0.00002 + 8 Stretch 3 8 0.77433 -0.00031 + 9 Stretch 4 5 1.86478 0.00001 + 10 Stretch 4 6 1.90520 -0.00000 + 11 Stretch 6 8 2.14126 -0.00004 + 12 Bend 1 2 6 85.82491 0.00001 + 13 Bend 1 2 7 100.18044 -0.00001 + 14 Bend 1 4 5 100.27308 0.00000 + 15 Bend 1 4 6 85.80911 -0.00001 + 16 Bend 1 5 4 40.52448 -0.00000 + 17 Bend 1 6 8 159.45948 -0.00000 + 18 Bend 1 6 2 47.31123 0.00001 + 19 Bend 1 6 4 47.28629 0.00000 + 20 Bend 1 7 2 40.56883 -0.00000 + 21 Bend 2 1 4 91.42402 -0.00001 + 22 Bend 2 1 5 100.32057 -0.00001 + 23 Bend 2 1 6 46.86386 -0.00002 + 24 Bend 2 1 7 39.25074 0.00001 + 25 Bend 2 6 8 139.27820 -0.00001 + 26 Bend 2 6 4 92.21956 0.00001 + 27 Bend 3 8 6 81.30207 0.00014 + 28 Bend 4 1 5 39.20244 0.00000 + 29 Bend 4 1 6 46.90461 0.00001 + 30 Bend 4 1 7 100.28881 -0.00001 + 31 Bend 4 6 8 127.49923 0.00000 + 32 Bend 5 1 6 73.01434 0.00001 + 33 Bend 5 1 7 83.52207 -0.00001 + 34 Bend 5 4 6 121.17069 0.00000 + 35 Bend 6 1 7 72.99486 -0.00001 + 36 Bend 6 2 7 121.11692 -0.00000 + 37 Torsion 1 2 6 8 151.78724 0.00000 + 38 Torsion 1 2 6 4 -16.40497 -0.00000 + 39 Torsion 1 4 6 8 -153.90112 0.00000 + 40 Torsion 1 4 6 2 16.41175 0.00000 + 41 Torsion 1 5 4 6 91.30860 -0.00001 + 42 Torsion 1 6 8 3 164.94112 0.00002 + 43 Torsion 1 6 2 7 99.37753 -0.00000 + 44 Torsion 1 6 4 5 -99.47772 0.00000 + 45 Torsion 1 7 2 6 -91.26052 -0.00000 + 46 Torsion 2 1 4 5 104.65842 0.00000 + 47 Torsion 2 1 4 6 -16.28234 0.00001 + 48 Torsion 2 1 5 4 -79.43826 0.00001 + 49 Torsion 2 1 6 8 -118.47822 0.00001 + 50 Torsion 2 1 6 4 157.41259 0.00000 + 51 Torsion 2 6 8 3 66.98400 0.00002 + 52 Torsion 2 6 1 4 -157.41259 -0.00000 + 53 Torsion 2 6 1 5 -122.88198 0.00000 + 54 Torsion 2 6 1 7 -34.59781 -0.00001 + 55 Torsion 2 6 4 5 -83.06597 0.00000 + 56 Torsion 2 7 1 4 79.49883 -0.00000 + 57 Torsion 2 7 1 5 115.08370 -0.00000 + 58 Torsion 2 7 1 6 40.91027 -0.00001 + 59 Torsion 3 8 6 4 -127.95160 0.00002 + 60 Torsion 4 1 2 6 16.29348 0.00000 + 61 Torsion 4 1 2 7 -104.59314 0.00000 + 62 Torsion 4 1 6 8 84.10919 0.00001 + 63 Torsion 4 5 1 6 -40.91008 -0.00000 + 64 Torsion 4 5 1 7 -115.06253 0.00001 + 65 Torsion 4 6 1 5 34.53062 0.00000 + 66 Torsion 4 6 1 7 122.81478 -0.00001 + 67 Torsion 4 6 2 7 82.97256 -0.00000 + 68 Torsion 5 1 2 6 54.72259 0.00000 + 69 Torsion 5 1 2 7 -66.16403 0.00000 + 70 Torsion 5 1 4 6 -120.94076 0.00000 + 71 Torsion 5 1 6 8 118.63980 0.00001 + 72 Torsion 5 4 1 6 120.94076 -0.00000 + 73 Torsion 5 4 1 7 66.17338 -0.00000 + 74 Torsion 5 4 6 8 106.62116 0.00000 + 75 Torsion 6 1 2 7 -120.88663 0.00000 + 76 Torsion 6 2 1 7 120.88663 -0.00000 + 77 Torsion 6 4 1 7 -54.76738 -0.00000 + 78 Torsion 7 1 6 8 -153.07603 0.00000 + 79 Torsion 7 2 6 8 -108.83523 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 148.3 - Time prior to 1st pass: 148.3 + Time after variat. SCF: 66.3 + Time prior to 1st pass: 66.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342178813 -5.19D+01 1.30D-04 1.18D-05 67.3 + 7.14D-05 1.17D-05 + d= 0,ls=0.0,diis 2 -31.9342253580 -7.48D-06 7.50D-05 3.17D-07 68.2 + 1.34D-05 2.01D-07 + d= 0,ls=0.0,diis 3 -31.9342252665 9.15D-08 5.60D-05 3.30D-07 69.0 + 8.74D-06 1.64D-07 + d= 0,ls=0.0,diis 4 -31.9342257502 -4.84D-07 1.34D-05 3.00D-08 69.9 + 2.55D-06 1.88D-08 + d= 0,ls=0.0,diis 5 -31.9342258005 -5.03D-08 1.14D-06 1.71D-10 70.8 + 2.11D-07 8.55D-11 + d= 0,ls=0.0,diis 6 -31.9342258006 -1.79D-10 3.35D-07 1.23D-11 71.7 + 7.23D-08 7.42D-12 - Total DFT energy = -31.934165978005 - One electron energy = -78.890364917372 - Coulomb energy = 35.356625290123 - Exchange-Corr. energy = -8.392477314359 - Nuclear repulsion energy = 19.992050963602 + Total DFT energy = -31.934225800642 + One electron energy = -78.920431385500 + Coulomb energy = 35.370778399028 + Exchange-Corr. energy = -8.392945414901 + Nuclear repulsion energy = 20.008372600731 - Numeric. integr. density = 14.999995099516 + Numeric. integr. density = 15.000000471759 - Total iterative time = 2.0s + Total iterative time = 5.4s @@ -4819,65 +2152,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-1.5D-08 hess=-1.5D-08 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-4.1D-06 hess= 1.1D-06 energy= -31.934226 mode=accept + new step= 1.00 predicted energy= -31.934226 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 21 + Step 7 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01003576 -0.94344902 1.43234613 - 2 h 1.0000 -1.37289922 0.02411726 0.52610075 - 3 h 1.0000 -0.02926318 3.13434115 -1.03038286 - 4 h 1.0000 1.37311300 0.05158413 0.52581049 - 5 li 3.0000 1.94830485 -1.21739971 -0.71276136 - 6 li 3.0000 -0.01246114 1.28757908 0.09231487 - 7 li 3.0000 -1.92277262 -1.25618029 -0.71238560 - 8 h 1.0000 -0.03458062 3.40647004 -0.30493740 - + 1 li 3.0000 0.12710897 0.95649452 1.42125994 + 2 h 1.0000 -1.36400898 0.15909204 0.51597676 + 3 h 1.0000 -0.62633188 -3.10685332 -0.92580483 + 4 h 1.0000 1.35697189 -0.20508410 0.51819245 + 5 li 3.0000 2.08383494 0.98194397 -0.72263485 + 6 li 3.0000 -0.16969078 -1.26298694 0.09575883 + 7 li 3.0000 -1.74719500 1.49697027 -0.72685958 + 8 h 1.0000 -0.22311619 -3.35555451 -0.31343943 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9920509636 + Effective nuclear repulsion energy (a.u.) 20.0083726007 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0107535641 0.4311650915 0.0285973837 - - + 0.0485455810 0.0167534533 -0.0047281633 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165978005 + Total DFT energy = -31.934225800642 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4887,21 +2220,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018965 -1.782860 2.706742 0.000000 -0.000006 0.000016 - 2 h -2.594403 0.045575 0.994186 -0.000004 -0.000008 -0.000002 - 3 h -0.055299 5.923046 -1.947141 0.000000 -0.000001 0.000001 - 4 h 2.594807 0.097480 0.993638 0.000005 -0.000009 -0.000003 - 5 li 3.681762 -2.300552 -1.346924 0.000001 0.000003 0.000001 - 6 li -0.023548 2.433172 0.174450 -0.000002 0.000021 -0.000010 - 7 li -3.633513 -2.373837 -1.346214 -0.000001 0.000002 0.000001 - 8 h -0.065348 6.437295 -0.576248 0.000001 -0.000000 -0.000003 - - no constraints, skipping 0.0000000000000000 + 1 li 0.240201 1.807513 2.685792 0.000001 0.000006 0.000045 + 2 h -2.577603 0.300640 0.975055 0.000004 -0.000125 0.000020 + 3 h -1.183596 -5.871101 -1.749517 0.000237 -0.000224 0.000193 + 4 h 2.564305 -0.387553 0.979242 -0.000001 -0.000011 -0.000053 + 5 li 3.937877 1.855605 -1.365582 -0.000006 0.000012 -0.000001 + 6 li -0.320669 -2.386699 0.180958 0.000051 -0.000096 0.000024 + 7 li -3.301720 2.828864 -1.373565 0.000010 0.000023 -0.000036 + 8 h -0.421628 -6.341079 -0.592315 -0.000296 0.000414 -0.000191 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -31.93416598 -3.0D-08 0.00001 0.00000 0.00067 0.00164 153.4 - ok ok +@ 7 -31.93422580 -3.0D-06 0.00035 0.00005 0.00974 0.02923 74.4 + @@ -4909,112 +2242,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91572 0.00000 - 2 Stretch 1 4 1.91569 0.00000 - 3 Stretch 1 5 2.90404 0.00000 - 4 Stretch 1 6 2.60263 0.00001 - 5 Stretch 1 7 2.90404 0.00000 - 6 Stretch 2 6 1.90665 0.00001 - 7 Stretch 2 7 1.86423 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86420 -0.00000 - 10 Stretch 4 6 1.90668 0.00001 - 11 Stretch 6 8 2.15592 -0.00000 - 12 Bend 1 2 6 85.82692 0.00000 - 13 Bend 1 2 7 100.38927 0.00000 - 14 Bend 1 4 5 100.39160 0.00000 - 15 Bend 1 4 6 85.82675 0.00000 - 16 Bend 1 5 4 40.45463 0.00000 - 17 Bend 1 6 8 159.62887 -0.00000 - 18 Bend 1 6 2 47.23281 -0.00000 - 19 Bend 1 6 4 47.23198 -0.00000 - 20 Bend 1 7 2 40.45564 0.00000 - 21 Bend 2 1 4 91.57302 0.00000 - 22 Bend 2 1 5 100.37160 -0.00000 - 23 Bend 2 1 6 46.94027 0.00000 - 24 Bend 2 1 7 39.15509 -0.00000 - 25 Bend 2 6 8 133.30494 0.00000 - 26 Bend 2 6 4 92.13309 -0.00000 - 27 Bend 3 8 6 80.05323 -0.00000 - 28 Bend 4 1 5 39.15377 -0.00000 - 29 Bend 4 1 6 46.94127 0.00000 - 30 Bend 4 1 7 100.37066 -0.00000 - 31 Bend 4 6 8 133.35053 0.00000 - 32 Bend 5 1 6 72.92125 -0.00000 - 33 Bend 5 1 7 83.60010 0.00000 - 34 Bend 5 4 6 120.95961 -0.00000 - 35 Bend 6 1 7 72.92075 -0.00000 - 36 Bend 6 2 7 120.95804 -0.00000 - 37 Torsion 1 2 6 8 -152.00783 0.00000 - 38 Torsion 1 2 6 4 16.24912 0.00000 - 39 Torsion 1 4 6 8 151.99866 -0.00000 - 40 Torsion 1 4 6 2 -16.24935 -0.00000 - 41 Torsion 1 5 4 6 -91.35996 -0.00000 - 42 Torsion 1 6 8 3 179.86424 -0.00000 - 43 Torsion 1 6 2 7 -99.61829 -0.00000 - 44 Torsion 1 6 4 5 99.62094 0.00000 - 45 Torsion 1 7 2 6 91.35844 0.00000 - 46 Torsion 2 1 4 5 -104.56689 0.00000 - 47 Torsion 2 1 4 6 16.16503 0.00000 - 48 Torsion 2 1 5 4 79.59651 0.00000 - 49 Torsion 2 1 6 8 101.12957 0.00000 - 50 Torsion 2 1 6 4 -157.61070 0.00000 - 51 Torsion 2 6 8 3 -98.31436 -0.00000 - 52 Torsion 2 6 1 4 157.61070 -0.00000 - 53 Torsion 2 6 1 5 123.01570 -0.00000 - 54 Torsion 2 6 1 7 34.59689 -0.00000 - 55 Torsion 2 6 4 5 83.37159 0.00000 - 56 Torsion 2 7 1 4 -79.59826 -0.00000 - 57 Torsion 2 7 1 5 -115.12906 0.00000 - 58 Torsion 2 7 1 6 -41.07316 -0.00000 - 59 Torsion 3 8 6 4 97.92738 0.00000 - 60 Torsion 4 1 2 6 -16.16530 -0.00000 - 61 Torsion 4 1 2 7 104.56500 -0.00000 - 62 Torsion 4 1 6 8 -101.25973 -0.00000 - 63 Torsion 4 5 1 6 41.07300 0.00000 - 64 Torsion 4 5 1 7 115.12836 -0.00000 - 65 Torsion 4 6 1 5 -34.59500 0.00000 - 66 Torsion 4 6 1 7 -123.01381 0.00000 - 67 Torsion 4 6 2 7 -83.36916 -0.00000 - 68 Torsion 5 1 2 6 -54.57336 0.00000 - 69 Torsion 5 1 2 7 66.15695 0.00000 - 70 Torsion 5 1 4 6 120.73192 -0.00000 - 71 Torsion 5 1 6 8 -135.85473 0.00000 - 72 Torsion 5 4 1 6 -120.73192 0.00000 - 73 Torsion 5 4 1 7 -66.15730 -0.00000 - 74 Torsion 5 4 6 8 -108.38040 0.00000 - 75 Torsion 6 1 2 7 120.73030 -0.00000 - 76 Torsion 6 2 1 7 -120.73030 0.00000 - 77 Torsion 6 4 1 7 54.57462 -0.00000 - 78 Torsion 7 1 6 8 135.72646 -0.00000 - 79 Torsion 7 2 6 8 108.37389 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91803 0.00001 + 2 Stretch 1 4 1.91764 -0.00001 + 3 Stretch 1 5 2.90271 0.00000 + 4 Stretch 1 6 2.60214 -0.00002 + 5 Stretch 1 7 2.90165 0.00002 + 6 Stretch 2 6 1.90402 -0.00005 + 7 Stretch 2 7 1.86585 0.00002 + 8 Stretch 3 8 0.77423 -0.00035 + 9 Stretch 4 5 1.86468 0.00000 + 10 Stretch 4 6 1.90481 -0.00001 + 11 Stretch 6 8 2.13287 -0.00019 + 12 Bend 1 2 6 85.81540 0.00000 + 13 Bend 1 2 7 100.13373 -0.00001 + 14 Bend 1 4 5 100.23988 0.00000 + 15 Bend 1 4 6 85.80406 -0.00001 + 16 Bend 1 5 4 40.55044 -0.00000 + 17 Bend 1 6 8 159.62134 -0.00000 + 18 Bend 1 6 2 47.31819 0.00001 + 19 Bend 1 6 4 47.30494 0.00000 + 20 Bend 1 7 2 40.59448 0.00000 + 21 Bend 2 1 4 91.40358 -0.00001 + 22 Bend 2 1 5 100.31774 -0.00001 + 23 Bend 2 1 6 46.86641 -0.00002 + 24 Bend 2 1 7 39.27179 0.00001 + 25 Bend 2 6 8 139.41131 -0.00002 + 26 Bend 2 6 4 92.23416 0.00002 + 27 Bend 3 8 6 81.35186 0.00010 + 28 Bend 4 1 5 39.20968 0.00000 + 29 Bend 4 1 6 46.89099 0.00000 + 30 Bend 4 1 7 100.28045 -0.00001 + 31 Bend 4 6 8 127.40992 0.00000 + 32 Bend 5 1 6 73.03064 0.00000 + 33 Bend 5 1 7 83.51281 -0.00001 + 34 Bend 5 4 6 121.22471 0.00000 + 35 Bend 6 1 7 73.02776 -0.00001 + 36 Bend 6 2 7 121.15483 -0.00000 + 37 Torsion 1 2 6 8 152.07324 0.00001 + 38 Torsion 1 2 6 4 -16.44416 -0.00000 + 39 Torsion 1 4 6 8 -154.16768 0.00000 + 40 Torsion 1 4 6 2 16.44777 0.00000 + 41 Torsion 1 5 4 6 91.29290 -0.00001 + 42 Torsion 1 6 8 3 163.02481 0.00001 + 43 Torsion 1 6 2 7 99.31820 -0.00001 + 44 Torsion 1 6 4 5 -99.43730 0.00000 + 45 Torsion 1 7 2 6 -91.22815 0.00000 + 46 Torsion 2 1 4 5 104.67750 0.00000 + 47 Torsion 2 1 4 6 -16.31656 0.00001 + 48 Torsion 2 1 5 4 -79.41145 0.00001 + 49 Torsion 2 1 6 8 -118.94825 0.00001 + 50 Torsion 2 1 6 4 157.36463 0.00000 + 51 Torsion 2 6 8 3 64.40822 0.00002 + 52 Torsion 2 6 1 4 -157.36463 -0.00000 + 53 Torsion 2 6 1 5 -122.85334 0.00000 + 54 Torsion 2 6 1 7 -34.59381 -0.00001 + 55 Torsion 2 6 4 5 -82.98953 0.00001 + 56 Torsion 2 7 1 4 79.48480 -0.00000 + 57 Torsion 2 7 1 5 115.07711 -0.00000 + 58 Torsion 2 7 1 6 40.88501 -0.00001 + 59 Torsion 3 8 6 4 -130.09476 0.00003 + 60 Torsion 4 1 2 6 16.32330 0.00000 + 61 Torsion 4 1 2 7 -104.59925 0.00000 + 62 Torsion 4 1 6 8 83.68712 0.00001 + 63 Torsion 4 5 1 6 -40.86705 -0.00000 + 64 Torsion 4 5 1 7 -115.05604 0.00001 + 65 Torsion 4 6 1 5 34.51129 0.00000 + 66 Torsion 4 6 1 7 122.77082 -0.00001 + 67 Torsion 4 6 2 7 82.87405 -0.00001 + 68 Torsion 5 1 2 6 54.75508 -0.00000 + 69 Torsion 5 1 2 7 -66.16747 0.00000 + 70 Torsion 5 1 4 6 -120.99406 0.00000 + 71 Torsion 5 1 6 8 118.19842 0.00001 + 72 Torsion 5 4 1 6 120.99406 -0.00000 + 73 Torsion 5 4 1 7 66.17444 -0.00000 + 74 Torsion 5 4 6 8 106.39502 0.00000 + 75 Torsion 6 1 2 7 -120.92255 0.00000 + 76 Torsion 6 2 1 7 120.92255 -0.00000 + 77 Torsion 6 4 1 7 -54.81961 -0.00000 + 78 Torsion 7 1 6 8 -153.54206 0.00000 + 79 Torsion 7 2 6 8 -108.60856 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 153.6 - Time prior to 1st pass: 153.6 + Time after variat. SCF: 74.5 + Time prior to 1st pass: 74.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342211415 -5.20D+01 1.42D-04 1.13D-05 75.4 + 8.98D-05 1.12D-05 + d= 0,ls=0.0,diis 2 -31.9342284113 -7.27D-06 5.84D-05 2.35D-07 76.3 + 1.16D-05 1.65D-07 + d= 0,ls=0.0,diis 3 -31.9342284316 -2.03D-08 4.61D-05 1.93D-07 77.2 + 7.18D-06 9.52D-08 + d= 0,ls=0.0,diis 4 -31.9342286919 -2.60D-07 1.34D-05 3.02D-08 78.2 + 2.49D-06 1.84D-08 + d= 0,ls=0.0,diis 5 -31.9342287428 -5.10D-08 1.02D-06 1.45D-10 79.0 + 1.98D-07 7.33D-11 + d= 0,ls=0.0,diis 6 -31.9342287430 -1.52D-10 2.49D-07 9.40D-12 79.9 + 6.66D-08 6.59D-12 - Total DFT energy = -31.934165981362 - One electron energy = -78.891070812650 - Coulomb energy = 35.356995014664 - Exchange-Corr. energy = -8.392488621854 - Nuclear repulsion energy = 19.992398438478 + Total DFT energy = -31.934228742989 + One electron energy = -78.936894660572 + Coulomb energy = 35.378701707739 + Exchange-Corr. energy = -8.393046759601 + Nuclear repulsion energy = 20.017010969445 - Numeric. integr. density = 14.999995093785 + Numeric. integr. density = 15.000000180390 - Total iterative time = 1.9s + Total iterative time = 5.4s @@ -5022,60 +2380,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-4.6D-09 hess= 1.2D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-4.2D-06 hess= 1.3D-06 energy= -31.934229 mode=accept + new step= 1.00 predicted energy= -31.934229 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 22 + Step 8 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01003222 -0.94356380 1.43232581 - 2 h 1.0000 -1.37288265 0.02414567 0.52619745 - 3 h 1.0000 -0.02933266 3.13423922 -1.03046415 - 4 h 1.0000 1.37313032 0.05157676 0.52592474 - 5 li 3.0000 1.94812819 -1.21734594 -0.71283407 - 6 li 3.0000 -0.01241791 1.28756226 0.09251080 - 7 li 3.0000 -1.92259273 -1.25605025 -0.71249053 - 8 h 1.0000 -0.03458795 3.40649872 -0.30506503 - + 1 li 3.0000 0.12534296 0.95429445 1.42064102 + 2 h 1.0000 -1.36382355 0.15571939 0.51309555 + 3 h 1.0000 -0.64074852 -3.10069379 -0.91484057 + 4 h 1.0000 1.35776875 -0.20598467 0.51847302 + 5 li 3.0000 2.08480196 0.98273487 -0.72039152 + 6 li 3.0000 -0.16690046 -1.26552283 0.09444779 + 7 li 3.0000 -1.74660976 1.49436350 -0.72876049 + 8 h 1.0000 -0.21225841 -3.35088899 -0.32021551 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9923984385 + Effective nuclear repulsion energy (a.u.) 20.0170109694 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0109157510 0.4313623977 0.0285897536 - - + 0.0582836310 -0.0080088734 -0.0107281940 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165981362 + Total DFT energy = -31.934228742989 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5085,21 +2448,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018958 -1.783077 2.706703 0.000000 -0.000007 0.000013 - 2 h -2.594372 0.045629 0.994369 -0.000004 -0.000006 -0.000002 - 3 h -0.055431 5.922853 -1.947295 -0.000000 -0.000002 -0.000002 - 4 h 2.594840 0.097466 0.993854 0.000004 -0.000007 -0.000002 - 5 li 3.681428 -2.300450 -1.347061 -0.000002 0.000002 0.000002 - 6 li -0.023466 2.433140 0.174820 -0.000001 0.000017 -0.000009 - 7 li -3.633173 -2.373591 -1.346412 0.000002 0.000002 0.000002 - 8 h -0.065362 6.437349 -0.576489 0.000001 0.000002 -0.000001 - - no constraints, skipping 0.0000000000000000 + 1 li 0.236864 1.803355 2.684622 -0.000008 0.000006 0.000047 + 2 h -2.577253 0.294267 0.969610 -0.000014 -0.000114 0.000012 + 3 h -1.210839 -5.859462 -1.728798 0.000167 -0.000068 0.000089 + 4 h 2.565811 -0.389255 0.979772 0.000004 -0.000011 -0.000064 + 5 li 3.939704 1.857100 -1.361343 -0.000010 0.000004 0.000003 + 6 li -0.315396 -2.391491 0.178480 0.000064 -0.000230 -0.000033 + 7 li -3.300614 2.823938 -1.377158 0.000012 0.000020 -0.000028 + 8 h -0.401110 -6.332262 -0.605120 -0.000214 0.000394 -0.000026 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -31.93416598 -3.4D-09 0.00001 0.00000 0.00018 0.00037 158.4 - ok ok +@ 8 -31.93422874 -2.9D-06 0.00033 0.00004 0.00955 0.02686 82.5 + @@ -5107,112 +2470,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91572 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90394 0.00000 - 4 Stretch 1 6 2.60260 0.00001 - 5 Stretch 1 7 2.90395 0.00000 - 6 Stretch 2 6 1.90661 0.00000 - 7 Stretch 2 7 1.86425 -0.00000 - 8 Stretch 3 8 0.77483 0.00000 - 9 Stretch 4 5 1.86422 -0.00000 - 10 Stretch 4 6 1.90663 0.00001 - 11 Stretch 6 8 2.15603 0.00000 - 12 Bend 1 2 6 85.82665 0.00000 - 13 Bend 1 2 7 100.38454 -0.00000 - 14 Bend 1 4 5 100.38613 -0.00000 - 15 Bend 1 4 6 85.82663 0.00000 - 16 Bend 1 5 4 40.45723 0.00000 - 17 Bend 1 6 8 159.64228 0.00000 - 18 Bend 1 6 2 47.23353 -0.00000 - 19 Bend 1 6 4 47.23285 -0.00000 - 20 Bend 1 7 2 40.45789 0.00000 - 21 Bend 2 1 4 91.57275 0.00000 - 22 Bend 2 1 5 100.36984 -0.00000 - 23 Bend 2 1 6 46.93983 0.00000 - 24 Bend 2 1 7 39.15758 -0.00000 - 25 Bend 2 6 8 133.30313 0.00000 - 26 Bend 2 6 4 92.13551 -0.00000 - 27 Bend 3 8 6 80.05125 -0.00000 - 28 Bend 4 1 5 39.15665 -0.00000 - 29 Bend 4 1 6 46.94051 0.00000 - 30 Bend 4 1 7 100.36876 -0.00000 - 31 Bend 4 6 8 133.35322 0.00000 - 32 Bend 5 1 6 72.92010 -0.00000 - 33 Bend 5 1 7 83.59379 -0.00000 - 34 Bend 5 4 6 120.95337 -0.00000 - 35 Bend 6 1 7 72.91948 -0.00000 - 36 Bend 6 2 7 120.95162 -0.00000 - 37 Torsion 1 2 6 8 -152.02699 0.00000 - 38 Torsion 1 2 6 4 16.24632 0.00000 - 39 Torsion 1 4 6 8 152.01700 -0.00000 - 40 Torsion 1 4 6 2 -16.24651 -0.00000 - 41 Torsion 1 5 4 6 -91.35528 -0.00000 - 42 Torsion 1 6 8 3 179.87588 -0.00000 - 43 Torsion 1 6 2 7 -99.61242 -0.00000 - 44 Torsion 1 6 4 5 99.61432 0.00000 - 45 Torsion 1 7 2 6 91.35399 0.00000 - 46 Torsion 2 1 4 5 -104.56357 0.00000 - 47 Torsion 2 1 4 6 16.16186 0.00000 - 48 Torsion 2 1 5 4 79.59951 0.00000 - 49 Torsion 2 1 6 8 101.12063 0.00000 - 50 Torsion 2 1 6 4 -157.61503 0.00000 - 51 Torsion 2 6 8 3 -98.29771 -0.00000 - 52 Torsion 2 6 1 4 157.61503 -0.00000 - 53 Torsion 2 6 1 5 123.01468 -0.00000 - 54 Torsion 2 6 1 7 34.60201 -0.00000 - 55 Torsion 2 6 4 5 83.36781 -0.00000 - 56 Torsion 2 7 1 4 -79.60127 -0.00000 - 57 Torsion 2 7 1 5 -115.13316 0.00000 - 58 Torsion 2 7 1 6 -41.07660 -0.00000 - 59 Torsion 3 8 6 4 97.92181 0.00000 - 60 Torsion 4 1 2 6 -16.16205 -0.00000 - 61 Torsion 4 1 2 7 104.56156 -0.00000 - 62 Torsion 4 1 6 8 -101.26435 -0.00000 - 63 Torsion 4 5 1 6 41.07605 0.00000 - 64 Torsion 4 5 1 7 115.13194 -0.00000 - 65 Torsion 4 6 1 5 -34.60034 0.00000 - 66 Torsion 4 6 1 7 -123.01302 0.00000 - 67 Torsion 4 6 2 7 -83.36610 0.00000 - 68 Torsion 5 1 2 6 -54.57333 0.00000 - 69 Torsion 5 1 2 7 66.15027 -0.00000 - 70 Torsion 5 1 4 6 120.72543 -0.00000 - 71 Torsion 5 1 6 8 -135.86469 0.00000 - 72 Torsion 5 4 1 6 -120.72543 0.00000 - 73 Torsion 5 4 1 7 -66.15112 0.00000 - 74 Torsion 5 4 6 8 -108.36868 -0.00000 - 75 Torsion 6 1 2 7 120.72361 -0.00000 - 76 Torsion 6 2 1 7 -120.72361 0.00000 - 77 Torsion 6 4 1 7 54.57431 -0.00000 - 78 Torsion 7 1 6 8 135.72264 0.00000 - 79 Torsion 7 2 6 8 108.36059 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91807 0.00001 + 2 Stretch 1 4 1.91808 -0.00000 + 3 Stretch 1 5 2.90247 -0.00000 + 4 Stretch 1 6 2.60227 -0.00002 + 5 Stretch 1 7 2.90100 0.00002 + 6 Stretch 2 6 1.90468 -0.00004 + 7 Stretch 2 7 1.86566 0.00002 + 8 Stretch 3 8 0.77445 -0.00019 + 9 Stretch 4 5 1.86452 -0.00000 + 10 Stretch 4 6 1.90448 -0.00001 + 11 Stretch 6 8 2.12668 -0.00033 + 12 Bend 1 2 6 85.80086 0.00000 + 13 Bend 1 2 7 100.10848 -0.00001 + 14 Bend 1 4 5 100.21833 0.00000 + 15 Bend 1 4 6 85.80621 -0.00001 + 16 Bend 1 5 4 40.56897 -0.00000 + 17 Bend 1 6 8 159.75580 -0.00000 + 18 Bend 1 6 2 47.31541 0.00001 + 19 Bend 1 6 4 47.31626 0.00001 + 20 Bend 1 7 2 40.61029 0.00000 + 21 Bend 2 1 4 91.40113 -0.00001 + 22 Bend 2 1 5 100.32275 -0.00001 + 23 Bend 2 1 6 46.88373 -0.00001 + 24 Bend 2 1 7 39.28123 0.00000 + 25 Bend 2 6 8 139.56499 -0.00002 + 26 Bend 2 6 4 92.23612 0.00002 + 27 Bend 3 8 6 81.06713 0.00001 + 28 Bend 4 1 5 39.21270 -0.00000 + 29 Bend 4 1 6 46.87752 0.00000 + 30 Bend 4 1 7 100.29617 -0.00001 + 31 Bend 4 6 8 127.30230 -0.00000 + 32 Bend 5 1 6 73.03671 -0.00000 + 33 Bend 5 1 7 83.52667 -0.00001 + 34 Bend 5 4 6 121.26025 -0.00000 + 35 Bend 6 1 7 73.06691 -0.00001 + 36 Bend 6 2 7 121.19990 -0.00000 + 37 Torsion 1 2 6 8 152.31790 0.00001 + 38 Torsion 1 2 6 4 -16.46844 -0.00000 + 39 Torsion 1 4 6 8 -154.40827 0.00000 + 40 Torsion 1 4 6 2 16.46821 0.00000 + 41 Torsion 1 5 4 6 91.28919 -0.00001 + 42 Torsion 1 6 8 3 161.17122 0.00001 + 43 Torsion 1 6 2 7 99.28106 -0.00001 + 44 Torsion 1 6 4 5 -99.41432 0.00000 + 45 Torsion 1 7 2 6 -91.20417 0.00000 + 46 Torsion 2 1 4 5 104.68775 0.00000 + 47 Torsion 2 1 4 6 -16.34230 0.00000 + 48 Torsion 2 1 5 4 -79.40229 0.00001 + 49 Torsion 2 1 6 8 -119.45023 0.00001 + 50 Torsion 2 1 6 4 157.33472 -0.00000 + 51 Torsion 2 6 8 3 61.89869 0.00002 + 52 Torsion 2 6 1 4 -157.33472 0.00000 + 53 Torsion 2 6 1 5 -122.83702 -0.00000 + 54 Torsion 2 6 1 7 -34.57582 -0.00001 + 55 Torsion 2 6 4 5 -82.94611 0.00001 + 56 Torsion 2 7 1 4 79.46461 -0.00000 + 57 Torsion 2 7 1 5 115.05974 -0.00000 + 58 Torsion 2 7 1 6 40.86648 -0.00001 + 59 Torsion 3 8 6 4 -132.24118 0.00003 + 60 Torsion 4 1 2 6 16.34059 0.00000 + 61 Torsion 4 1 2 7 -104.62481 0.00000 + 62 Torsion 4 1 6 8 83.21506 0.00001 + 63 Torsion 4 5 1 6 -40.83583 -0.00000 + 64 Torsion 4 5 1 7 -115.06163 0.00001 + 65 Torsion 4 6 1 5 34.49769 -0.00000 + 66 Torsion 4 6 1 7 122.75890 -0.00001 + 67 Torsion 4 6 2 7 82.81262 -0.00001 + 68 Torsion 5 1 2 6 54.77390 -0.00000 + 69 Torsion 5 1 2 7 -66.19151 0.00000 + 70 Torsion 5 1 4 6 -121.03004 0.00000 + 71 Torsion 5 1 6 8 117.71275 0.00001 + 72 Torsion 5 4 1 6 121.03004 -0.00000 + 73 Torsion 5 4 1 7 66.17855 -0.00000 + 74 Torsion 5 4 6 8 106.17741 0.00000 + 75 Torsion 6 1 2 7 -120.96541 0.00000 + 76 Torsion 6 2 1 7 120.96541 -0.00000 + 77 Torsion 6 4 1 7 -54.85150 -0.00000 + 78 Torsion 7 1 6 8 -154.02604 0.00001 + 79 Torsion 7 2 6 8 -108.40103 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 158.6 - Time prior to 1st pass: 158.6 + Time after variat. SCF: 82.6 + Time prior to 1st pass: 82.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342264034 -5.20D+01 1.36D-04 8.02D-06 83.6 + 9.18D-05 7.89D-06 + d= 0,ls=0.0,diis 2 -31.9342314814 -5.08D-06 4.24D-05 1.31D-07 84.5 + 9.60D-06 9.57D-08 + d= 0,ls=0.0,diis 3 -31.9342315147 -3.33D-08 3.35D-05 9.55D-08 85.4 + 5.34D-06 4.68D-08 + d= 0,ls=0.0,diis 4 -31.9342316380 -1.23D-07 1.06D-05 1.89D-08 86.3 + 1.97D-06 1.14D-08 + d= 0,ls=0.0,diis 5 -31.9342316698 -3.18D-08 8.69D-07 9.49D-11 87.2 + 1.76D-07 4.89D-11 + d= 0,ls=0.0,diis 6 -31.9342316699 -1.04D-10 1.81D-07 8.75D-12 88.1 + 6.25D-08 6.75D-12 - Total DFT energy = -31.934165984907 - One electron energy = -78.891196779861 - Coulomb energy = 35.357046835583 - Exchange-Corr. energy = -8.392492818822 - Nuclear repulsion energy = 19.992476778192 + Total DFT energy = -31.934231669857 + One electron energy = -78.945177418093 + Coulomb energy = 35.382658185569 + Exchange-Corr. energy = -8.393035450430 + Nuclear repulsion energy = 20.021323013097 - Numeric. integr. density = 14.999995096928 + Numeric. integr. density = 14.999999917893 - Total iterative time = 2.1s + Total iterative time = 5.5s @@ -5220,60 +2608,65 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-1.5D-09 hess=-2.0D-09 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-3.7D-06 hess= 7.6D-07 energy= -31.934232 mode=accept + new step= 1.00 predicted energy= -31.934232 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 23 + Step 9 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01003329 -0.94357846 1.43231215 - 2 h 1.0000 -1.37288834 0.02417301 0.52621324 - 3 h 1.0000 -0.02932688 3.13420843 -1.03046335 - 4 h 1.0000 1.37313410 0.05160887 0.52593898 - 5 li 3.0000 1.94812553 -1.21732559 -0.71284038 - 6 li 3.0000 -0.01241880 1.28753849 0.09250757 - 7 li 3.0000 -1.92259112 -1.25602876 -0.71249605 - 8 h 1.0000 -0.03459095 3.40646664 -0.30506714 - + 1 li 3.0000 0.12388499 0.95279868 1.42009933 + 2 h 1.0000 -1.36375838 0.15388853 0.51068380 + 3 h 1.0000 -0.65260321 -3.09659627 -0.90496817 + 4 h 1.0000 1.35829437 -0.20642419 0.51883725 + 5 li 3.0000 2.08586974 0.98349995 -0.71835477 + 6 li 3.0000 -0.16478055 -1.26711087 0.09288215 + 7 li 3.0000 -1.74641618 1.49320300 -0.72996073 + 8 h 1.0000 -0.20291782 -3.34923691 -0.32676955 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9924767782 + Effective nuclear repulsion energy (a.u.) 20.0213230131 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0109124585 0.4313753552 0.0284811763 - - + 0.0655526311 -0.0211584267 -0.0155312055 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165984907 + Total DFT energy = -31.934231669857 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5283,21 +2676,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018960 -1.783105 2.706677 0.000000 -0.000007 0.000013 - 2 h -2.594383 0.045680 0.994399 -0.000003 -0.000005 -0.000001 - 3 h -0.055420 5.922795 -1.947293 -0.000000 -0.000001 -0.000001 - 4 h 2.594847 0.097527 0.993881 0.000003 -0.000006 -0.000002 - 5 li 3.681423 -2.300412 -1.347073 -0.000001 0.000002 0.000001 - 6 li -0.023468 2.433095 0.174814 -0.000001 0.000015 -0.000009 - 7 li -3.633170 -2.373550 -1.346422 0.000001 0.000001 0.000001 - 8 h -0.065367 6.437289 -0.576493 0.000001 0.000001 -0.000002 - - no constraints, skipping 0.0000000000000000 + 1 li 0.234109 1.800528 2.683599 -0.000018 0.000001 0.000045 + 2 h -2.577130 0.290807 0.965052 -0.000032 -0.000084 0.000007 + 3 h -1.233241 -5.851718 -1.710142 0.000041 0.000104 -0.000065 + 4 h 2.566804 -0.390085 0.980460 0.000008 -0.000003 -0.000066 + 5 li 3.941722 1.858545 -1.357494 -0.000012 -0.000006 0.000005 + 6 li -0.311390 -2.394492 0.175522 0.000076 -0.000323 -0.000087 + 7 li -3.300248 2.821745 -1.379426 0.000011 0.000013 -0.000015 + 8 h -0.383459 -6.329140 -0.617505 -0.000074 0.000297 0.000175 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -31.93416598 -3.5D-09 0.00001 0.00000 0.00003 0.00006 163.9 - ok ok ok +@ 9 -31.93423167 -2.9D-06 0.00041 0.00005 0.00790 0.02209 90.9 + @@ -5305,112 +2698,137 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91573 0.00000 - 2 Stretch 1 4 1.91571 0.00000 - 3 Stretch 1 5 2.90393 0.00000 - 4 Stretch 1 6 2.60259 0.00001 - 5 Stretch 1 7 2.90394 0.00000 - 6 Stretch 2 6 1.90659 0.00000 - 7 Stretch 2 7 1.86427 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86424 -0.00000 - 10 Stretch 4 6 1.90660 0.00000 - 11 Stretch 6 8 2.15602 0.00000 - 12 Bend 1 2 6 85.82649 0.00000 - 13 Bend 1 2 7 100.38303 -0.00000 - 14 Bend 1 4 5 100.38441 -0.00000 - 15 Bend 1 4 6 85.82653 0.00000 - 16 Bend 1 5 4 40.45802 0.00000 - 17 Bend 1 6 8 159.64238 0.00000 - 18 Bend 1 6 2 47.23422 -0.00000 - 19 Bend 1 6 4 47.23358 -0.00000 - 20 Bend 1 7 2 40.45861 0.00000 - 21 Bend 2 1 4 91.57238 -0.00000 - 22 Bend 2 1 5 100.37039 -0.00000 - 23 Bend 2 1 6 46.93928 -0.00000 - 24 Bend 2 1 7 39.15837 -0.00000 - 25 Bend 2 6 8 133.30188 0.00000 - 26 Bend 2 6 4 92.13764 -0.00000 - 27 Bend 3 8 6 80.05126 -0.00000 - 28 Bend 4 1 5 39.15758 -0.00000 - 29 Bend 4 1 6 46.93989 -0.00000 - 30 Bend 4 1 7 100.36925 -0.00000 - 31 Bend 4 6 8 133.35197 0.00000 - 32 Bend 5 1 6 72.91959 -0.00000 - 33 Bend 5 1 7 83.59406 -0.00000 - 34 Bend 5 4 6 120.95178 -0.00000 - 35 Bend 6 1 7 72.91890 -0.00000 - 36 Bend 6 2 7 120.94995 -0.00000 - 37 Torsion 1 2 6 8 -152.02757 0.00000 - 38 Torsion 1 2 6 4 16.24392 0.00000 - 39 Torsion 1 4 6 8 152.01759 -0.00000 - 40 Torsion 1 4 6 2 -16.24409 -0.00000 - 41 Torsion 1 5 4 6 -91.35381 -0.00000 - 42 Torsion 1 6 8 3 179.87526 -0.00000 - 43 Torsion 1 6 2 7 -99.61052 -0.00000 - 44 Torsion 1 6 4 5 99.61221 0.00000 - 45 Torsion 1 7 2 6 91.35256 0.00000 - 46 Torsion 2 1 4 5 -104.56465 0.00000 - 47 Torsion 2 1 4 6 16.15910 0.00000 - 48 Torsion 2 1 5 4 79.59858 0.00000 - 49 Torsion 2 1 6 8 101.11874 0.00000 - 50 Torsion 2 1 6 4 -157.61874 0.00000 - 51 Torsion 2 6 8 3 -98.29946 -0.00000 - 52 Torsion 2 6 1 4 157.61874 -0.00000 - 53 Torsion 2 6 1 5 123.01681 -0.00000 - 54 Torsion 2 6 1 7 34.60353 -0.00000 - 55 Torsion 2 6 4 5 83.36812 0.00000 - 56 Torsion 2 7 1 4 -79.60037 -0.00000 - 57 Torsion 2 7 1 5 -115.13319 0.00000 - 58 Torsion 2 7 1 6 -41.07723 -0.00000 - 59 Torsion 3 8 6 4 97.92225 0.00000 - 60 Torsion 4 1 2 6 -16.15926 -0.00000 - 61 Torsion 4 1 2 7 104.56258 -0.00000 - 62 Torsion 4 1 6 8 -101.26252 -0.00000 - 63 Torsion 4 5 1 6 41.07655 0.00000 - 64 Torsion 4 5 1 7 115.13177 -0.00000 - 65 Torsion 4 6 1 5 -34.60193 0.00000 - 66 Torsion 4 6 1 7 -123.01522 0.00000 - 67 Torsion 4 6 2 7 -83.36661 0.00000 - 68 Torsion 5 1 2 6 -54.57131 0.00000 - 69 Torsion 5 1 2 7 66.15054 -0.00000 - 70 Torsion 5 1 4 6 120.72375 -0.00000 - 71 Torsion 5 1 6 8 -135.86445 0.00000 - 72 Torsion 5 4 1 6 -120.72375 0.00000 - 73 Torsion 5 4 1 7 -66.15157 0.00000 - 74 Torsion 5 4 6 8 -108.37021 -0.00000 - 75 Torsion 6 1 2 7 120.72185 -0.00000 - 76 Torsion 6 2 1 7 -120.72185 0.00000 - 77 Torsion 6 4 1 7 54.57218 -0.00000 - 78 Torsion 7 1 6 8 135.72227 0.00000 - 79 Torsion 7 2 6 8 108.36191 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91791 0.00001 + 2 Stretch 1 4 1.91829 0.00000 + 3 Stretch 1 5 2.90229 -0.00000 + 4 Stretch 1 6 2.60247 -0.00002 + 5 Stretch 1 7 2.90049 0.00001 + 6 Stretch 2 6 1.90561 -0.00003 + 7 Stretch 2 7 1.86531 0.00001 + 8 Stretch 3 8 0.77483 0.00006 + 9 Stretch 4 5 1.86438 -0.00001 + 10 Stretch 4 6 1.90427 -0.00001 + 11 Stretch 6 8 2.12434 -0.00041 + 12 Bend 1 2 6 85.78781 -0.00000 + 13 Bend 1 2 7 100.10250 -0.00000 + 14 Bend 1 4 5 100.20719 0.00000 + 15 Bend 1 4 6 85.81426 -0.00001 + 16 Bend 1 5 4 40.57899 0.00000 + 17 Bend 1 6 8 159.84910 0.00000 + 18 Bend 1 6 2 47.30449 0.00001 + 19 Bend 1 6 4 47.31893 0.00001 + 20 Bend 1 7 2 40.61591 0.00000 + 21 Bend 2 1 4 91.41146 -0.00001 + 22 Bend 2 1 5 100.33394 -0.00001 + 23 Bend 2 1 6 46.90769 -0.00001 + 24 Bend 2 1 7 39.28159 0.00000 + 25 Bend 2 6 8 139.71979 -0.00002 + 26 Bend 2 6 4 92.22578 0.00002 + 27 Bend 3 8 6 80.69158 -0.00006 + 28 Bend 4 1 5 39.21382 -0.00000 + 29 Bend 4 1 6 46.86681 -0.00000 + 30 Bend 4 1 7 100.32667 -0.00001 + 31 Bend 4 6 8 127.19159 -0.00000 + 32 Bend 5 1 6 73.03679 -0.00000 + 33 Bend 5 1 7 83.55520 -0.00001 + 34 Bend 5 4 6 121.27836 -0.00000 + 35 Bend 6 1 7 73.10399 -0.00001 + 36 Bend 6 2 7 121.24268 -0.00000 + 37 Torsion 1 2 6 8 152.49580 0.00001 + 38 Torsion 1 2 6 4 -16.47728 -0.00000 + 39 Torsion 1 4 6 8 -154.59637 0.00000 + 40 Torsion 1 4 6 2 16.47335 0.00000 + 41 Torsion 1 5 4 6 91.29543 -0.00001 + 42 Torsion 1 6 8 3 159.61018 0.00001 + 43 Torsion 1 6 2 7 99.26725 -0.00001 + 44 Torsion 1 6 4 5 -99.40661 0.00000 + 45 Torsion 1 7 2 6 -91.19323 0.00001 + 46 Torsion 2 1 4 5 104.69241 0.00000 + 47 Torsion 2 1 4 6 -16.35712 0.00000 + 48 Torsion 2 1 5 4 -79.40531 0.00001 + 49 Torsion 2 1 6 8 -119.92198 0.00001 + 50 Torsion 2 1 6 4 157.32308 -0.00000 + 51 Torsion 2 6 8 3 59.76261 0.00002 + 52 Torsion 2 6 1 4 -157.32308 0.00000 + 53 Torsion 2 6 1 5 -122.83252 -0.00000 + 54 Torsion 2 6 1 7 -34.55131 -0.00000 + 55 Torsion 2 6 4 5 -82.93326 0.00000 + 56 Torsion 2 7 1 4 79.44267 -0.00000 + 57 Torsion 2 7 1 5 115.03879 -0.00000 + 58 Torsion 2 7 1 6 40.85473 -0.00000 + 59 Torsion 3 8 6 4 -134.11928 0.00003 + 60 Torsion 4 1 2 6 16.34589 0.00000 + 61 Torsion 4 1 2 7 -104.66071 0.00000 + 62 Torsion 4 1 6 8 82.75494 0.00002 + 63 Torsion 4 5 1 6 -40.81701 -0.00000 + 64 Torsion 4 5 1 7 -115.07346 0.00000 + 65 Torsion 4 6 1 5 34.49056 -0.00000 + 66 Torsion 4 6 1 7 122.77177 -0.00001 + 67 Torsion 4 6 2 7 82.78997 -0.00001 + 68 Torsion 5 1 2 6 54.78094 -0.00000 + 69 Torsion 5 1 2 7 -66.22567 -0.00000 + 70 Torsion 5 1 4 6 -121.04954 0.00000 + 71 Torsion 5 1 6 8 117.24550 0.00001 + 72 Torsion 5 4 1 6 121.04954 -0.00000 + 73 Torsion 5 4 1 7 66.18591 -0.00000 + 74 Torsion 5 4 6 8 105.99702 0.00000 + 75 Torsion 6 1 2 7 -121.00661 0.00000 + 76 Torsion 6 2 1 7 121.00661 -0.00000 + 77 Torsion 6 4 1 7 -54.86363 0.00000 + 78 Torsion 7 1 6 8 -154.47330 0.00001 + 79 Torsion 7 2 6 8 -108.23695 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 164.1 - Time prior to 1st pass: 164.1 + Time after variat. SCF: 91.0 + Time prior to 1st pass: 91.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342130051 -5.20D+01 3.05D-04 3.95D-05 92.0 + 1.79D-04 3.86D-05 + d= 0,ls=0.0,diis 2 -31.9342373501 -2.43D-05 1.05D-04 6.44D-07 92.8 + 2.11D-05 4.12D-07 + d= 0,ls=0.0,diis 3 -31.9342372801 7.00D-08 7.83D-05 6.18D-07 93.7 + 1.25D-05 2.96D-07 + d= 0,ls=0.0,diis 4 -31.9342381651 -8.85D-07 2.11D-05 7.61D-08 94.6 + 4.12D-06 4.81D-08 + d= 0,ls=0.0,diis 5 -31.9342382920 -1.27D-07 2.18D-06 5.39D-10 95.5 + 4.15D-07 2.45D-10 + d= 0,ls=0.0,diis 6 -31.9342382926 -6.12D-10 4.45D-07 6.08D-11 96.4 + 1.53D-07 4.58D-11 - Total DFT energy = -31.934165986730 - One electron energy = -78.891419062634 - Coulomb energy = 35.357155113400 - Exchange-Corr. energy = -8.392494207186 - Nuclear repulsion energy = 19.992592169690 + Total DFT energy = -31.934238292633 + One electron energy = -78.952510228751 + Coulomb energy = 35.386090504034 + Exchange-Corr. energy = -8.392944197570 + Nuclear repulsion energy = 20.025125629654 - Numeric. integr. density = 14.999995100348 + Numeric. integr. density = 14.999999361026 - Total iterative time = 1.9s + Total iterative time = 5.4s @@ -5418,60 +2836,1127 @@ task dft frequencies numerical Expectation value of S2: -------------------------- = 0.7511 (Exact = 0.7500) - + Line search: - step= 1.00 grad=-1.5D-09 hess=-3.1D-10 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-8.4D-06 hess= 1.7D-06 energy= -31.934238 mode=downhill + new step= 2.41 predicted energy= -31.934242 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 24 + Step 10 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002872 -0.94364528 1.43228806 - 2 h 1.0000 -1.37287832 0.02419138 0.52626939 - 3 h 1.0000 -0.02938447 3.13410660 -1.03051294 - 4 h 1.0000 1.37315345 0.05159344 0.52601201 - 5 li 3.0000 1.94806899 -1.21728507 -0.71288823 - 6 li 3.0000 -0.01238270 1.28755467 0.09266419 - 7 li 3.0000 -1.92253167 -1.25593003 -0.71256835 - 8 h 1.0000 -0.03459717 3.40647693 -0.30515910 - + 1 li 3.0000 0.11631456 0.94597233 1.41816279 + 2 h 1.0000 -1.36345952 0.14801580 0.49759673 + 3 h 1.0000 -0.71314573 -3.09084613 -0.84619166 + 4 h 1.0000 1.36032181 -0.20727556 0.52028000 + 5 li 3.0000 2.09219826 0.99065172 -0.70593594 + 6 li 3.0000 -0.15507816 -1.27225216 0.08201487 + 7 li 3.0000 -1.74435244 1.49315808 -0.73461164 + 8 h 1.0000 -0.15522580 -3.34340215 -0.36886586 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9925921697 + Effective nuclear repulsion energy (a.u.) 20.0304007078 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0110426135 0.4317101786 0.0285279808 - - + 0.1053284016 -0.0395295867 -0.0345641220 + + NWChem DFT Module ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 96.5 + Time prior to 1st pass: 96.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9341965850 -5.20D+01 4.58D-04 7.21D-05 97.5 + 2.54D-04 7.02D-05 + d= 0,ls=0.0,diis 2 -31.9342395561 -4.30D-05 1.48D-04 1.12D-06 98.4 + 2.89D-05 6.50D-07 + d= 0,ls=0.0,diis 3 -31.9342391330 4.23D-07 1.05D-04 1.25D-06 99.3 + 1.71D-05 5.88D-07 + d= 0,ls=0.0,diis 4 -31.9342409954 -1.86D-06 2.52D-05 1.11D-07 100.2 + 5.18D-06 7.20D-08 + d= 0,ls=0.0,diis 5 -31.9342411788 -1.83D-07 2.88D-06 9.99D-10 101.1 + 5.53D-07 4.39D-10 + d= 0,ls=0.0,diis 6 -31.9342411799 -1.13D-09 6.11D-07 1.19D-10 102.0 + 2.09D-07 9.00D-11 + + + Total DFT energy = -31.934241179881 + One electron energy = -78.962649341721 + Coulomb energy = 35.390823296813 + Exchange-Corr. energy = -8.392815842743 + Nuclear repulsion energy = 20.030400707770 + + Numeric. integr. density = 14.999998556642 + + Total iterative time = 5.4s + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.219803 1.787628 2.679939 -0.000077 -0.000024 0.000027 + 2 h -2.576565 0.279709 0.940321 -0.000108 0.000102 -0.000002 + 3 h -1.347650 -5.840852 -1.599070 -0.000670 0.000780 -0.000573 + 4 h 2.570635 -0.391694 0.983187 0.000027 0.000046 -0.000055 + 5 li 3.953681 1.872060 -1.334025 -0.000016 -0.000054 0.000012 + 6 li -0.293055 -2.404208 0.154986 0.000134 -0.000664 -0.000300 + 7 li -3.296348 2.821660 -1.388215 0.000003 -0.000026 0.000053 + 8 h -0.293334 -6.318114 -0.697055 0.000707 -0.000160 0.000839 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -31.93424118 -9.5D-06 0.00109 0.00015 0.04245 0.11655 104.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91674 0.00000 + 2 Stretch 1 4 1.91930 0.00002 + 3 Stretch 1 5 2.90136 -0.00000 + 4 Stretch 1 6 2.60374 0.00001 + 5 Stretch 1 7 2.89757 -0.00001 + 6 Stretch 2 6 1.91051 0.00006 + 7 Stretch 2 7 1.86355 -0.00004 + 8 Stretch 3 8 0.77647 0.00109 + 9 Stretch 4 5 1.86394 -0.00003 + 10 Stretch 4 6 1.90334 -0.00001 + 11 Stretch 6 8 2.11966 -0.00066 + 12 Bend 1 2 6 85.73641 -0.00002 + 13 Bend 1 2 7 100.07064 0.00001 + 14 Bend 1 4 5 100.14200 0.00000 + 15 Bend 1 4 6 85.86399 0.00000 + 16 Bend 1 5 4 40.63074 0.00001 + 17 Bend 1 6 8 160.32288 0.00000 + 18 Bend 1 6 2 47.23231 -0.00000 + 19 Bend 1 6 4 47.32527 0.00001 + 20 Bend 1 7 2 40.64029 0.00000 + 21 Bend 2 1 4 91.46491 0.00001 + 22 Bend 2 1 5 100.40254 0.00000 + 23 Bend 2 1 6 47.03128 0.00003 + 24 Bend 2 1 7 39.28907 -0.00001 + 25 Bend 2 6 8 140.58884 -0.00000 + 26 Bend 2 6 4 92.15116 0.00000 + 27 Bend 3 8 6 79.22191 -0.00035 + 28 Bend 4 1 5 39.22727 -0.00001 + 29 Bend 4 1 6 46.81074 -0.00001 + 30 Bend 4 1 7 100.49281 0.00001 + 31 Bend 4 6 8 126.56695 0.00000 + 32 Bend 5 1 6 73.04703 -0.00002 + 33 Bend 5 1 7 83.71258 0.00001 + 34 Bend 5 4 6 121.38208 -0.00000 + 35 Bend 6 1 7 73.30305 0.00001 + 36 Bend 6 2 7 121.46928 0.00000 + 37 Torsion 1 2 6 8 153.46581 -0.00000 + 38 Torsion 1 2 6 4 -16.51717 -0.00000 + 39 Torsion 1 4 6 8 -155.60527 -0.00000 + 40 Torsion 1 4 6 2 16.49173 0.00000 + 41 Torsion 1 5 4 6 91.33454 0.00001 + 42 Torsion 1 6 8 3 151.01199 0.00001 + 43 Torsion 1 6 2 7 99.20427 -0.00000 + 44 Torsion 1 6 4 5 -99.36314 -0.00001 + 45 Torsion 1 7 2 6 -91.15587 0.00002 + 46 Torsion 2 1 4 5 104.73146 -0.00001 + 47 Torsion 2 1 4 6 -16.43020 -0.00001 + 48 Torsion 2 1 5 4 -79.41042 -0.00002 + 49 Torsion 2 1 6 8 -122.61528 0.00001 + 50 Torsion 2 1 6 4 157.26799 -0.00000 + 51 Torsion 2 6 8 3 47.90833 0.00002 + 52 Torsion 2 6 1 4 -157.26799 0.00000 + 53 Torsion 2 6 1 5 -122.81470 -0.00000 + 54 Torsion 2 6 1 7 -34.42460 0.00001 + 55 Torsion 2 6 4 5 -82.87141 -0.00000 + 56 Torsion 2 7 1 4 79.32071 0.00001 + 57 Torsion 2 7 1 5 114.93149 -0.00001 + 58 Torsion 2 7 1 6 40.78716 0.00002 + 59 Torsion 3 8 6 4 -144.59037 0.00003 + 60 Torsion 4 1 2 6 16.36950 0.00000 + 61 Torsion 4 1 2 7 -104.85826 0.00000 + 62 Torsion 4 1 6 8 80.11673 0.00002 + 63 Torsion 4 5 1 6 -40.71066 0.00000 + 64 Torsion 4 5 1 7 -115.13008 -0.00001 + 65 Torsion 4 6 1 5 34.45328 -0.00001 + 66 Torsion 4 6 1 7 122.84339 0.00001 + 67 Torsion 4 6 2 7 82.68710 -0.00001 + 68 Torsion 5 1 2 6 54.81945 -0.00001 + 69 Torsion 5 1 2 7 -66.40831 -0.00001 + 70 Torsion 5 1 4 6 -121.16166 0.00000 + 71 Torsion 5 1 6 8 114.57001 0.00001 + 72 Torsion 5 4 1 6 121.16166 -0.00000 + 73 Torsion 5 4 1 7 66.23480 -0.00000 + 74 Torsion 5 4 6 8 105.03158 -0.00001 + 75 Torsion 6 1 2 7 -121.22777 0.00000 + 76 Torsion 6 2 1 7 121.22777 -0.00000 + 77 Torsion 6 4 1 7 -54.92685 0.00000 + 78 Torsion 7 1 6 8 -157.03988 0.00003 + 79 Torsion 7 2 6 8 -107.32992 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 104.6 + Time prior to 1st pass: 104.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342435308 -5.20D+01 1.89D-04 1.45D-05 105.6 + 7.84D-05 1.40D-05 + d= 0,ls=0.0,diis 2 -31.9342516611 -8.13D-06 7.84D-05 2.47D-07 106.5 + 1.28D-05 1.18D-07 + d= 0,ls=0.0,diis 3 -31.9342513962 2.65D-07 5.18D-05 3.77D-07 107.4 + 8.57D-06 1.88D-07 + d= 0,ls=0.0,diis 4 -31.9342520026 -6.06D-07 8.72D-06 1.20D-08 108.3 + 1.75D-06 7.78D-09 + d= 0,ls=0.0,diis 5 -31.9342520215 -1.89D-08 1.37D-06 2.58D-10 109.2 + 3.10D-07 1.32D-10 + d= 0,ls=0.0,diis 6 -31.9342520219 -3.34D-10 3.16D-07 3.11D-11 110.1 + 9.97D-08 2.32D-11 + + + Total DFT energy = -31.934252021875 + One electron energy = -78.952402397819 + Coulomb energy = 35.385792235961 + Exchange-Corr. energy = -8.392736429526 + Nuclear repulsion energy = 20.025094569508 + + Numeric. integr. density = 14.999998227947 + + Total iterative time = 5.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.1D-05 hess= 4.0D-07 energy= -31.934252 mode=restrict + new step= 4.00 predicted energy= -31.934280 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10969983 0.94269594 1.41870755 + 2 h 1.0000 -1.36268978 0.14971194 0.48474568 + 3 h 1.0000 -0.76981428 -3.12527718 -0.77808908 + 4 h 1.0000 1.36098470 -0.20445465 0.52059604 + 5 li 3.0000 2.09938934 1.00553725 -0.69032282 + 6 li 3.0000 -0.14894775 -1.26993833 0.06801350 + 7 li 3.0000 -1.73834443 1.50550106 -0.73635469 + 8 h 1.0000 -0.11270467 -3.33975410 -0.42484689 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0090189336 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1533833002 0.0597413081 -0.0330014975 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 110.2 + Time prior to 1st pass: 110.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342062257 -5.19D+01 5.39D-04 1.27D-04 111.2 + 2.22D-04 1.23D-04 + d= 0,ls=0.0,diis 2 -31.9342763289 -7.01D-05 2.20D-04 1.99D-06 112.1 + 3.73D-05 9.96D-07 + d= 0,ls=0.0,diis 3 -31.9342740737 2.26D-06 1.47D-04 3.10D-06 113.0 + 2.47D-05 1.58D-06 + d= 0,ls=0.0,diis 4 -31.9342790829 -5.01D-06 2.38D-05 9.26D-08 114.0 + 4.93D-06 5.96D-08 + d= 0,ls=0.0,diis 5 -31.9342792300 -1.47D-07 3.85D-06 2.18D-09 114.9 + 8.79D-07 1.12D-09 + d= 0,ls=0.0,diis 6 -31.9342792329 -2.81D-09 9.11D-07 2.70D-10 115.8 + 2.83D-07 1.90D-10 + + + Total DFT energy = -31.934279232858 + One electron energy = -78.921474466231 + Coulomb energy = 35.370687571225 + Exchange-Corr. energy = -8.392511271430 + Nuclear repulsion energy = 20.009018933578 + + Numeric. integr. density = 14.999996856731 + + Total iterative time = 5.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.207303 1.781437 2.680969 -0.000142 -0.000034 0.000005 + 2 h -2.575110 0.282915 0.916037 -0.000121 0.000254 0.000025 + 3 h -1.454738 -5.905918 -1.470375 -0.000680 0.000448 -0.000374 + 4 h 2.571888 -0.386363 0.983784 0.000029 0.000082 -0.000020 + 5 li 3.967271 1.900190 -1.304521 -0.000003 -0.000068 0.000002 + 6 li -0.281470 -2.399835 0.128527 0.000256 -0.000538 -0.000271 + 7 li -3.284995 2.844984 -1.391509 0.000004 -0.000043 0.000098 + 8 h -0.212981 -6.311220 -0.802844 0.000657 -0.000100 0.000536 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -31.93427923 -3.8D-05 0.00087 0.00011 0.04755 0.12353 118.4 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91547 -0.00001 + 2 Stretch 1 4 1.92049 0.00004 + 3 Stretch 1 5 2.90014 0.00001 + 4 Stretch 1 6 2.60519 0.00005 + 5 Stretch 1 7 2.89419 -0.00004 + 6 Stretch 2 6 1.91370 0.00013 + 7 Stretch 2 7 1.86289 -0.00006 + 8 Stretch 3 8 0.77626 0.00087 + 9 Stretch 4 5 1.86431 -0.00003 + 10 Stretch 4 6 1.90263 0.00000 + 11 Stretch 6 8 2.12799 -0.00038 + 12 Bend 1 2 6 85.74257 -0.00002 + 13 Bend 1 2 7 99.98076 0.00002 + 14 Bend 1 4 5 100.02803 0.00000 + 15 Bend 1 4 6 85.90996 0.00002 + 16 Bend 1 5 4 40.69921 0.00001 + 17 Bend 1 6 8 160.81913 0.00000 + 18 Bend 1 6 2 47.15733 -0.00003 + 19 Bend 1 6 4 47.33254 0.00000 + 20 Bend 1 7 2 40.67888 0.00000 + 21 Bend 2 1 4 91.46275 0.00003 + 22 Bend 2 1 5 100.47201 0.00001 + 23 Bend 2 1 6 47.10010 0.00005 + 24 Bend 2 1 7 39.34036 -0.00002 + 25 Bend 2 6 8 141.51691 0.00002 + 26 Bend 2 6 4 92.06893 -0.00003 + 27 Bend 3 8 6 79.76040 -0.00016 + 28 Bend 4 1 5 39.27275 -0.00002 + 29 Bend 4 1 6 46.75750 -0.00002 + 30 Bend 4 1 7 100.60124 0.00002 + 31 Bend 4 6 8 125.89301 0.00000 + 32 Bend 5 1 6 73.11107 -0.00003 + 33 Bend 5 1 7 83.82110 0.00002 + 34 Bend 5 4 6 121.55273 -0.00000 + 35 Bend 6 1 7 73.48343 0.00003 + 36 Bend 6 2 7 121.67183 0.00001 + 37 Torsion 1 2 6 8 154.60873 -0.00001 + 38 Torsion 1 2 6 4 -16.57693 -0.00000 + 39 Torsion 1 4 6 8 -156.71154 -0.00000 + 40 Torsion 1 4 6 2 16.52878 -0.00000 + 41 Torsion 1 5 4 6 91.35173 0.00002 + 42 Torsion 1 6 8 3 141.54992 -0.00000 + 43 Torsion 1 6 2 7 99.10728 0.00000 + 44 Torsion 1 6 4 5 -99.26216 -0.00001 + 45 Torsion 1 7 2 6 -91.14594 0.00002 + 46 Torsion 2 1 4 5 104.83239 -0.00002 + 47 Torsion 2 1 4 6 -16.50749 -0.00002 + 48 Torsion 2 1 5 4 -79.33696 -0.00003 + 49 Torsion 2 1 6 8 -125.69326 0.00001 + 50 Torsion 2 1 6 4 157.18509 -0.00001 + 51 Torsion 2 6 8 3 34.67518 0.00002 + 52 Torsion 2 6 1 4 -157.18509 0.00001 + 53 Torsion 2 6 1 5 -122.78113 -0.00000 + 54 Torsion 2 6 1 7 -34.34529 0.00002 + 55 Torsion 2 6 4 5 -82.73337 -0.00001 + 56 Torsion 2 7 1 4 79.20019 0.00001 + 57 Torsion 2 7 1 5 114.86424 -0.00000 + 58 Torsion 2 7 1 6 40.68855 0.00003 + 59 Torsion 3 8 6 4 -156.22083 0.00002 + 60 Torsion 4 1 2 6 16.41286 -0.00000 + 61 Torsion 4 1 2 7 -105.01981 -0.00000 + 62 Torsion 4 1 6 8 77.12165 0.00002 + 63 Torsion 4 5 1 6 -40.55821 0.00001 + 64 Torsion 4 5 1 7 -115.13342 -0.00002 + 65 Torsion 4 6 1 5 34.40396 -0.00001 + 66 Torsion 4 6 1 7 122.83979 0.00002 + 67 Torsion 4 6 2 7 82.53035 -0.00000 + 68 Torsion 5 1 2 6 54.89604 -0.00001 + 69 Torsion 5 1 2 7 -66.53662 -0.00001 + 70 Torsion 5 1 4 6 -121.33988 -0.00000 + 71 Torsion 5 1 6 8 111.52561 0.00001 + 72 Torsion 5 4 1 6 121.33988 0.00000 + 73 Torsion 5 4 1 7 66.30413 -0.00000 + 74 Torsion 5 4 6 8 104.02630 -0.00001 + 75 Torsion 6 1 2 7 -121.43267 -0.00000 + 76 Torsion 6 2 1 7 121.43267 0.00000 + 77 Torsion 6 4 1 7 -55.03575 -0.00000 + 78 Torsion 7 1 6 8 -160.03855 0.00003 + 79 Torsion 7 2 6 8 -106.28398 -0.00001 + + Restricting large step in mode 1 eval= 1.2D-05 step= 2.2D+00 new= 3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 118.5 + Time prior to 1st pass: 118.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342711728 -5.19D+01 2.81D-04 4.17D-05 119.5 + 1.52D-04 4.10D-05 + d= 0,ls=0.0,diis 2 -31.9342941604 -2.30D-05 1.18D-04 6.96D-07 120.4 + 2.41D-05 4.21D-07 + d= 0,ls=0.0,diis 3 -31.9342935461 6.14D-07 8.35D-05 9.64D-07 121.3 + 1.48D-05 5.32D-07 + d= 0,ls=0.0,diis 4 -31.9342950746 -1.53D-06 1.66D-05 4.34D-08 122.2 + 3.22D-06 2.69D-08 + d= 0,ls=0.0,diis 5 -31.9342951451 -7.05D-08 2.43D-06 9.24D-10 123.1 + 5.64D-07 5.34D-10 + d= 0,ls=0.0,diis 6 -31.9342951464 -1.30D-09 5.91D-07 1.02D-10 124.0 + 1.72D-07 6.74D-11 + + + Total DFT energy = -31.934295146443 + One electron energy = -78.880238820542 + Coulomb energy = 35.350691323018 + Exchange-Corr. energy = -8.392488020376 + Nuclear repulsion energy = 19.987740371457 + + Numeric. integr. density = 14.999995972985 + + Total iterative time = 5.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.4D-05 hess= 8.4D-06 energy= -31.934295 mode=downhill + new step= 1.45 predicted energy= -31.934297 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10691885 0.94376644 1.42010512 + 2 h 1.0000 -1.36246861 0.15679409 0.47814898 + 3 h 1.0000 -0.79592513 -3.16530060 -0.73370825 + 4 h 1.0000 1.35971672 -0.20103966 0.52037103 + 5 li 3.0000 2.10418857 1.01696440 -0.68007369 + 6 li 3.0000 -0.14936421 -1.26340540 0.05830672 + 7 li 3.0000 -1.73341270 1.52075216 -0.73532974 + 8 h 1.0000 -0.09208052 -3.34450952 -0.46537087 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9781742206 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1780763981 0.1893073487 -0.0217959121 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 124.2 + Time prior to 1st pass: 124.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342920887 -5.19D+01 1.20D-04 8.42D-06 125.1 + 6.74D-05 8.35D-06 + d= 0,ls=0.0,diis 2 -31.9342966880 -4.60D-06 5.15D-05 1.41D-07 126.0 + 1.09D-05 9.31D-08 + d= 0,ls=0.0,diis 3 -31.9342965821 1.06D-07 3.74D-05 1.83D-07 126.9 + 6.74D-06 1.04D-07 + d= 0,ls=0.0,diis 4 -31.9342968702 -2.88D-07 7.99D-06 1.03D-08 127.8 + 1.53D-06 6.26D-09 + d= 0,ls=0.0,diis 5 -31.9342968872 -1.69D-08 1.02D-06 1.75D-10 128.7 + 2.39D-07 1.04D-10 + d= 0,ls=0.0,diis 6 -31.9342968874 -2.49D-10 2.75D-07 1.86D-11 129.6 + 7.29D-08 1.14D-11 + + + Total DFT energy = -31.934296887407 + One electron energy = -78.861687713676 + Coulomb energy = 35.341696469674 + Exchange-Corr. energy = -8.392479864043 + Nuclear repulsion energy = 19.978174220638 + + Numeric. integr. density = 14.999995525890 + + Total iterative time = 5.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.202047 1.783460 2.683610 -0.000173 -0.000032 -0.000017 + 2 h -2.574692 0.296298 0.903571 -0.000086 0.000326 0.000064 + 3 h -1.504080 -5.981551 -1.386508 0.000445 -0.000240 0.000106 + 4 h 2.569492 -0.379910 0.983359 0.000009 0.000089 0.000026 + 5 li 3.976340 1.921784 -1.285153 0.000016 -0.000049 -0.000016 + 6 li -0.282257 -2.387490 0.110184 0.000336 -0.000181 -0.000179 + 7 li -3.275675 2.873805 -1.389572 0.000006 -0.000044 0.000112 + 8 h -0.174007 -6.320207 -0.879423 -0.000554 0.000131 -0.000097 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -31.93429689 -1.8D-05 0.00050 0.00007 0.03258 0.08500 132.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91460 -0.00003 + 2 Stretch 1 4 1.92083 0.00004 + 3 Stretch 1 5 2.89917 0.00002 + 4 Stretch 1 6 2.60611 0.00007 + 5 Stretch 1 7 2.89234 -0.00005 + 6 Stretch 2 6 1.91438 0.00016 + 7 Stretch 2 7 1.86293 -0.00006 + 8 Stretch 3 8 0.77429 -0.00050 + 9 Stretch 4 5 1.86516 -0.00001 + 10 Stretch 4 6 1.90249 0.00001 + 11 Stretch 6 8 2.14674 0.00010 + 12 Bend 1 2 6 85.78509 -0.00001 + 13 Bend 1 2 7 99.92405 0.00002 + 14 Bend 1 4 5 99.93912 -0.00000 + 15 Bend 1 4 6 85.94152 0.00002 + 16 Bend 1 5 4 40.73809 0.00001 + 17 Bend 1 6 8 161.06232 0.00000 + 18 Bend 1 6 2 47.11103 -0.00005 + 19 Bend 1 6 4 47.32442 -0.00001 + 20 Bend 1 7 2 40.69647 0.00000 + 21 Bend 2 1 4 91.43977 0.00004 + 22 Bend 2 1 5 100.52672 0.00002 + 23 Bend 2 1 6 47.10388 0.00006 + 24 Bend 2 1 7 39.37948 -0.00002 + 25 Bend 2 6 8 142.14646 0.00004 + 26 Bend 2 6 4 92.01260 -0.00005 + 27 Bend 3 8 6 80.55564 0.00011 + 28 Bend 4 1 5 39.32279 -0.00001 + 29 Bend 4 1 6 46.73406 -0.00002 + 30 Bend 4 1 7 100.65039 0.00003 + 31 Bend 4 6 8 125.40945 0.00001 + 32 Bend 5 1 6 73.17782 -0.00002 + 33 Bend 5 1 7 83.88400 0.00003 + 34 Bend 5 4 6 121.66475 0.00000 + 35 Bend 6 1 7 73.55887 0.00004 + 36 Bend 6 2 7 121.76792 0.00001 + 37 Torsion 1 2 6 8 155.30967 -0.00002 + 38 Torsion 1 2 6 4 -16.58820 -0.00000 + 39 Torsion 1 4 6 8 -157.37919 -0.00000 + 40 Torsion 1 4 6 2 16.52949 -0.00001 + 41 Torsion 1 5 4 6 91.35552 0.00003 + 42 Torsion 1 6 8 3 135.84122 -0.00001 + 43 Torsion 1 6 2 7 99.06901 0.00001 + 44 Torsion 1 6 4 5 -99.18015 -0.00001 + 45 Torsion 1 7 2 6 -91.17938 0.00001 + 46 Torsion 2 1 4 5 104.93427 -0.00002 + 47 Torsion 2 1 4 6 -16.52239 -0.00002 + 48 Torsion 2 1 5 4 -79.25047 -0.00004 + 49 Torsion 2 1 6 8 -127.83123 0.00001 + 50 Torsion 2 1 6 4 157.16516 -0.00001 + 51 Torsion 2 6 8 3 26.40671 0.00003 + 52 Torsion 2 6 1 4 -157.16516 0.00001 + 53 Torsion 2 6 1 5 -122.78199 0.00000 + 54 Torsion 2 6 1 7 -34.31945 0.00002 + 55 Torsion 2 6 4 5 -82.65066 -0.00002 + 56 Torsion 2 7 1 4 79.11650 0.00002 + 57 Torsion 2 7 1 5 114.84387 0.00000 + 58 Torsion 2 7 1 6 40.61811 0.00004 + 59 Torsion 3 8 6 4 -163.54492 0.00000 + 60 Torsion 4 1 2 6 16.42014 -0.00000 + 61 Torsion 4 1 2 7 -105.11575 -0.00001 + 62 Torsion 4 1 6 8 75.00361 0.00001 + 63 Torsion 4 5 1 6 -40.46119 0.00001 + 64 Torsion 4 5 1 7 -115.09547 -0.00002 + 65 Torsion 4 6 1 5 34.38317 -0.00001 + 66 Torsion 4 6 1 7 122.84571 0.00002 + 67 Torsion 4 6 2 7 82.48081 0.00001 + 68 Torsion 5 1 2 6 54.93848 -0.00000 + 69 Torsion 5 1 2 7 -66.59741 -0.00001 + 70 Torsion 5 1 4 6 -121.45666 -0.00000 + 71 Torsion 5 1 6 8 109.38678 0.00001 + 72 Torsion 5 4 1 6 121.45666 0.00000 + 73 Torsion 5 4 1 7 66.38124 -0.00000 + 74 Torsion 5 4 6 8 103.44067 -0.00001 + 75 Torsion 6 1 2 7 -121.53589 -0.00001 + 76 Torsion 6 2 1 7 121.53589 0.00001 + 77 Torsion 6 4 1 7 -55.07542 -0.00001 + 78 Torsion 7 1 6 8 -162.15068 0.00003 + 79 Torsion 7 2 6 8 -105.62132 -0.00001 + + Restricting large step in mode 1 eval= 1.4D-05 step=-1.3D+00 new=-3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 132.2 + Time prior to 1st pass: 132.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342813860 -5.19D+01 2.93D-04 3.83D-05 133.2 + 1.39D-04 3.84D-05 + d= 0,ls=0.0,diis 2 -31.9343015961 -2.02D-05 1.09D-04 4.86D-07 134.1 + 1.88D-05 3.33D-07 + d= 0,ls=0.0,diis 3 -31.9343011556 4.41D-07 7.62D-05 6.90D-07 135.0 + 1.31D-05 3.79D-07 + d= 0,ls=0.0,diis 4 -31.9343022647 -1.11D-06 1.33D-05 3.48D-08 135.9 + 2.93D-06 2.26D-08 + d= 0,ls=0.0,diis 5 -31.9343023234 -5.87D-08 1.25D-06 4.82D-10 136.8 + 3.83D-07 3.14D-10 + d= 0,ls=0.0,diis 6 -31.9343023241 -6.77D-10 4.80D-07 3.55D-11 137.7 + 9.01D-08 2.01D-11 + + + Total DFT energy = -31.934302324109 + One electron energy = -78.872665802537 + Coulomb energy = 35.346977755821 + Exchange-Corr. energy = -8.392374638730 + Nuclear repulsion energy = 19.983760361337 + + Numeric. integr. density = 14.999994149361 + + Total iterative time = 5.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-8.1D-06 hess= 2.7D-06 energy= -31.934302 mode=downhill + new step= 1.52 predicted energy= -31.934303 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10160880 0.93557689 1.41986976 + 2 h 1.0000 -1.36399691 0.15448946 0.46809250 + 3 h 1.0000 -0.81376090 -3.17384011 -0.67660468 + 4 h 1.0000 1.35799200 -0.20573378 0.51760448 + 5 li 3.0000 2.10730614 1.02080746 -0.67089839 + 6 li 3.0000 -0.14874402 -1.26551373 0.04603639 + 7 li 3.0000 -1.72941407 1.52779179 -0.73608267 + 8 h 1.0000 -0.07341807 -3.32955607 -0.50556810 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9866659554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1872466557 0.1915175893 -0.0372285908 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 137.9 + Time prior to 1st pass: 137.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342976845 -5.19D+01 1.46D-04 1.00D-05 138.9 + 7.28D-05 1.01D-05 + d= 0,ls=0.0,diis 2 -31.9343028902 -5.21D-06 5.32D-05 1.09D-07 139.8 + 9.01D-06 7.54D-08 + d= 0,ls=0.0,diis 3 -31.9343027832 1.07D-07 3.67D-05 1.58D-07 140.7 + 6.31D-06 8.78D-08 + d= 0,ls=0.0,diis 4 -31.9343030399 -2.57D-07 6.05D-06 7.35D-09 141.6 + 1.37D-06 4.75D-09 + d= 0,ls=0.0,diis 5 -31.9343030524 -1.25D-08 6.66D-07 1.41D-10 142.4 + 2.00D-07 9.51D-11 + d= 0,ls=0.0,diis 6 -31.9343030526 -2.08D-10 2.37D-07 7.53D-12 143.3 + 4.01D-08 4.22D-12 + + + Total DFT energy = -31.934303052578 + One electron energy = -78.878369917004 + Coulomb energy = 35.349718664966 + Exchange-Corr. energy = -8.392317755962 + Nuclear repulsion energy = 19.986665955422 + + Numeric. integr. density = 14.999993379028 + + Total iterative time = 5.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.192013 1.767984 2.683165 -0.000223 -0.000023 -0.000021 + 2 h -2.577580 0.291943 0.884567 -0.000105 0.000376 0.000062 + 3 h -1.537785 -5.997688 -1.278597 -0.000358 0.000065 -0.000088 + 4 h 2.566233 -0.388780 0.978131 0.000008 0.000055 0.000005 + 5 li 3.982231 1.929046 -1.267814 0.000018 -0.000058 -0.000015 + 6 li -0.281085 -2.391474 0.086996 0.000346 -0.000375 -0.000268 + 7 li -3.268119 2.887108 -1.390995 0.000016 -0.000043 0.000144 + 8 h -0.138740 -6.291949 -0.955385 0.000298 0.000003 0.000181 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -31.93430305 -6.2D-06 0.00037 0.00006 0.03093 0.10878 145.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91415 -0.00004 + 2 Stretch 1 4 1.92228 0.00006 + 3 Stretch 1 5 2.89852 0.00002 + 4 Stretch 1 6 2.60670 0.00008 + 5 Stretch 1 7 2.88990 -0.00007 + 6 Stretch 2 6 1.91608 0.00020 + 7 Stretch 2 7 1.86267 -0.00008 + 8 Stretch 3 8 0.77563 0.00037 + 9 Stretch 4 5 1.86505 -0.00002 + 10 Stretch 4 6 1.90152 -0.00001 + 11 Stretch 6 8 2.13781 -0.00009 + 12 Bend 1 2 6 85.77466 -0.00002 + 13 Bend 1 2 7 99.83466 0.00002 + 14 Bend 1 4 5 99.85966 -0.00001 + 15 Bend 1 4 6 85.95219 0.00003 + 16 Bend 1 5 4 40.79845 0.00002 + 17 Bend 1 6 8 161.41755 0.00000 + 18 Bend 1 6 2 47.08154 -0.00006 + 19 Bend 1 6 4 47.35787 0.00000 + 20 Bend 1 7 2 40.73994 -0.00000 + 21 Bend 2 1 4 91.41938 0.00004 + 22 Bend 2 1 5 100.55366 0.00002 + 23 Bend 2 1 6 47.14379 0.00008 + 24 Bend 2 1 7 39.42539 -0.00002 + 25 Bend 2 6 8 142.62766 0.00005 + 26 Bend 2 6 4 91.99986 -0.00005 + 27 Bend 3 8 6 80.17920 0.00001 + 28 Bend 4 1 5 39.34189 -0.00001 + 29 Bend 4 1 6 46.68994 -0.00003 + 30 Bend 4 1 7 100.69698 0.00004 + 31 Bend 4 6 8 125.04172 0.00000 + 32 Bend 5 1 6 73.20922 -0.00003 + 33 Bend 5 1 7 83.93108 0.00003 + 34 Bend 5 4 6 121.79266 0.00000 + 35 Bend 6 1 7 73.68008 0.00005 + 36 Bend 6 2 7 121.89864 0.00001 + 37 Torsion 1 2 6 8 156.19724 -0.00003 + 38 Torsion 1 2 6 4 -16.65317 -0.00001 + 39 Torsion 1 4 6 8 -158.12879 -0.00000 + 40 Torsion 1 4 6 2 16.57687 -0.00001 + 41 Torsion 1 5 4 6 91.34295 0.00003 + 42 Torsion 1 6 8 3 129.57488 -0.00002 + 43 Torsion 1 6 2 7 98.96045 0.00001 + 44 Torsion 1 6 4 5 -99.09680 -0.00001 + 45 Torsion 1 7 2 6 -91.13554 0.00001 + 46 Torsion 2 1 4 5 104.99743 -0.00002 + 47 Torsion 2 1 4 6 -16.58893 -0.00003 + 48 Torsion 2 1 5 4 -79.19079 -0.00004 + 49 Torsion 2 1 6 8 -129.75857 0.00000 + 50 Torsion 2 1 6 4 157.08615 -0.00001 + 51 Torsion 2 6 8 3 17.61968 0.00002 + 52 Torsion 2 6 1 4 -157.08615 0.00001 + 53 Torsion 2 6 1 5 -122.74792 0.00000 + 54 Torsion 2 6 1 7 -34.27904 0.00003 + 55 Torsion 2 6 4 5 -82.51994 -0.00002 + 56 Torsion 2 7 1 4 79.04336 0.00001 + 57 Torsion 2 7 1 5 114.79340 -0.00000 + 58 Torsion 2 7 1 6 40.55123 0.00004 + 59 Torsion 3 8 6 4 -171.11870 -0.00001 + 60 Torsion 4 1 2 6 16.46299 -0.00000 + 61 Torsion 4 1 2 7 -105.20213 -0.00001 + 62 Torsion 4 1 6 8 73.15528 0.00001 + 63 Torsion 4 5 1 6 -40.35003 0.00002 + 64 Torsion 4 5 1 7 -115.09672 -0.00003 + 65 Torsion 4 6 1 5 34.33823 -0.00001 + 66 Torsion 4 6 1 7 122.80711 0.00002 + 67 Torsion 4 6 2 7 82.30728 0.00000 + 68 Torsion 5 1 2 6 54.99044 -0.00001 + 69 Torsion 5 1 2 7 -66.67468 -0.00002 + 70 Torsion 5 1 4 6 -121.58635 -0.00001 + 71 Torsion 5 1 6 8 107.49351 0.00000 + 72 Torsion 5 4 1 6 121.58635 0.00001 + 73 Torsion 5 4 1 7 66.41149 -0.00001 + 74 Torsion 5 4 6 8 102.77441 -0.00001 + 75 Torsion 6 1 2 7 -121.66511 -0.00001 + 76 Torsion 6 2 1 7 121.66511 0.00001 + 77 Torsion 6 4 1 7 -55.17486 -0.00001 + 78 Torsion 7 1 6 8 -164.03761 0.00003 + 79 Torsion 7 2 6 8 -104.84231 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 146.0 + Time prior to 1st pass: 146.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9342961239 -5.19D+01 1.52D-04 1.72D-05 147.0 + 7.32D-05 1.73D-05 + d= 0,ls=0.0,diis 2 -31.9343048562 -8.73D-06 6.95D-05 1.88D-07 147.9 + 1.23D-05 1.22D-07 + d= 0,ls=0.0,diis 3 -31.9343046294 2.27D-07 4.76D-05 2.96D-07 148.8 + 8.34D-06 1.69D-07 + d= 0,ls=0.0,diis 4 -31.9343051130 -4.84D-07 7.30D-06 9.58D-09 149.7 + 1.56D-06 5.96D-09 + d= 0,ls=0.0,diis 5 -31.9343051292 -1.62D-08 9.63D-07 2.26D-10 150.6 + 2.48D-07 1.40D-10 + d= 0,ls=0.0,diis 6 -31.9343051295 -3.32D-10 2.96D-07 1.41D-11 151.4 + 6.24D-08 8.00D-12 + + + Total DFT energy = -31.934305129512 + One electron energy = -78.869482277830 + Coulomb energy = 35.345451879113 + Exchange-Corr. energy = -8.392381692112 + Nuclear repulsion energy = 19.982106961316 + + Numeric. integr. density = 14.999992501036 + + Total iterative time = 5.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.2D-06 hess= 1.1D-06 energy= -31.934305 mode=accept + new step= 1.00 predicted energy= -31.934305 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10001751 0.93393390 1.42025566 + 2 h 1.0000 -1.36455020 0.15595907 0.46449674 + 3 h 1.0000 -0.81908277 -3.18612458 -0.65192465 + 4 h 1.0000 1.35673100 -0.20657311 0.51654903 + 5 li 3.0000 2.10890132 1.02381143 -0.66660366 + 6 li 3.0000 -0.15012858 -1.26399939 0.04096267 + 7 li 3.0000 -1.72694625 1.53357380 -0.73595208 + 8 h 1.0000 -0.06736907 -3.32655919 -0.52533442 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9821069613 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1913554767 0.2242375394 -0.0382207109 + + + NWChem DFT Module + ----------------- + + + The DFT is already converged - Total DFT energy = -31.934165986730 + Total DFT energy = -31.934305129512 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5481,21 +3966,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018952 -1.783231 2.706632 0.000000 -0.000007 0.000012 - 2 h -2.594364 0.045715 0.994505 -0.000003 -0.000004 -0.000001 - 3 h -0.055529 5.922603 -1.947387 -0.000000 -0.000001 -0.000000 - 4 h 2.594884 0.097497 0.994019 0.000003 -0.000004 -0.000001 - 5 li 3.681317 -2.300335 -1.347163 -0.000001 0.000001 0.000001 - 6 li -0.023400 2.433126 0.175110 -0.000001 0.000013 -0.000009 - 7 li -3.633058 -2.373364 -1.346559 0.000002 0.000001 0.000001 - 8 h -0.065379 6.437308 -0.576667 0.000001 0.000001 -0.000003 - - no constraints, skipping 0.0000000000000000 + 1 li 0.189006 1.764879 2.683894 -0.000234 -0.000014 -0.000025 + 2 h -2.578626 0.294720 0.877772 -0.000090 0.000373 0.000071 + 3 h -1.547842 -6.020902 -1.231959 -0.000038 -0.000060 -0.000014 + 4 h 2.563850 -0.390367 0.976136 -0.000002 0.000035 0.000008 + 5 li 3.985246 1.934723 -1.259698 0.000024 -0.000047 -0.000019 + 6 li -0.283702 -2.388612 0.077408 0.000349 -0.000311 -0.000261 + 7 li -3.263455 2.898034 -1.390748 0.000021 -0.000038 0.000146 + 8 h -0.127309 -6.286285 -0.992738 -0.000030 0.000061 0.000094 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -31.93416599 -1.8D-09 0.00001 0.00000 0.00012 0.00030 168.6 - ok ok +@ 14 -31.93430513 -2.1D-06 0.00020 0.00004 0.01418 0.04691 153.9 + @@ -5503,173 +3988,201 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91573 0.00000 - 2 Stretch 1 4 1.91571 0.00000 - 3 Stretch 1 5 2.90390 0.00000 - 4 Stretch 1 6 2.60257 0.00001 - 5 Stretch 1 7 2.90391 0.00000 - 6 Stretch 2 6 1.90658 0.00000 - 7 Stretch 2 7 1.86428 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86426 -0.00000 - 10 Stretch 4 6 1.90659 0.00000 - 11 Stretch 6 8 2.15606 0.00000 - 12 Bend 1 2 6 85.82589 0.00000 - 13 Bend 1 2 7 100.38149 -0.00000 - 14 Bend 1 4 5 100.38252 -0.00000 - 15 Bend 1 4 6 85.82598 0.00000 - 16 Bend 1 5 4 40.45871 0.00000 - 17 Bend 1 6 8 159.65325 0.00000 - 18 Bend 1 6 2 47.23453 -0.00000 - 19 Bend 1 6 4 47.23399 -0.00000 - 20 Bend 1 7 2 40.45913 0.00000 - 21 Bend 2 1 4 91.57300 -0.00000 - 22 Bend 2 1 5 100.37021 -0.00000 - 23 Bend 2 1 6 46.93958 -0.00000 - 24 Bend 2 1 7 39.15939 -0.00000 - 25 Bend 2 6 8 133.30099 0.00000 - 26 Bend 2 6 4 92.13854 -0.00000 - 27 Bend 3 8 6 80.04895 -0.00000 - 28 Bend 4 1 5 39.15877 -0.00000 - 29 Bend 4 1 6 46.94002 -0.00000 - 30 Bend 4 1 7 100.36909 -0.00000 - 31 Bend 4 6 8 133.35494 0.00000 - 32 Bend 5 1 6 72.91975 -0.00000 - 33 Bend 5 1 7 83.59189 -0.00000 - 34 Bend 5 4 6 120.94988 -0.00000 - 35 Bend 6 1 7 72.91907 -0.00000 - 36 Bend 6 2 7 120.94810 -0.00000 - 37 Torsion 1 2 6 8 -152.04291 0.00000 - 38 Torsion 1 2 6 4 16.24331 0.00000 - 39 Torsion 1 4 6 8 152.03221 -0.00000 - 40 Torsion 1 4 6 2 -16.24346 -0.00000 - 41 Torsion 1 5 4 6 -91.35164 -0.00000 - 42 Torsion 1 6 8 3 179.88509 0.00000 - 43 Torsion 1 6 2 7 -99.60832 -0.00000 - 44 Torsion 1 6 4 5 99.60963 0.00000 - 45 Torsion 1 7 2 6 91.35056 0.00000 - 46 Torsion 2 1 4 5 -104.56322 0.00000 - 47 Torsion 2 1 4 6 16.15846 0.00000 - 48 Torsion 2 1 5 4 79.60033 0.00000 - 49 Torsion 2 1 6 8 101.11243 0.00000 - 50 Torsion 2 1 6 4 -157.61976 0.00000 - 51 Torsion 2 6 8 3 -98.28492 -0.00000 - 52 Torsion 2 6 1 4 157.61976 -0.00000 - 53 Torsion 2 6 1 5 123.01601 -0.00000 - 54 Torsion 2 6 1 7 34.60518 -0.00000 - 55 Torsion 2 6 4 5 83.36617 -0.00000 - 56 Torsion 2 7 1 4 -79.60201 -0.00000 - 57 Torsion 2 7 1 5 -115.13520 0.00000 - 58 Torsion 2 7 1 6 -41.07847 -0.00000 - 59 Torsion 3 8 6 4 97.91695 0.00000 - 60 Torsion 4 1 2 6 -16.15858 -0.00000 - 61 Torsion 4 1 2 7 104.56124 -0.00000 - 62 Torsion 4 1 6 8 -101.26781 -0.00000 - 63 Torsion 4 5 1 6 41.07769 0.00000 - 64 Torsion 4 5 1 7 115.13371 -0.00000 - 65 Torsion 4 6 1 5 -34.60375 0.00000 - 66 Torsion 4 6 1 7 -123.01458 0.00000 - 67 Torsion 4 6 2 7 -83.36501 0.00000 - 68 Torsion 5 1 2 6 -54.57206 0.00000 - 69 Torsion 5 1 2 7 66.14777 -0.00000 - 70 Torsion 5 1 4 6 120.72168 -0.00000 - 71 Torsion 5 1 6 8 -135.87156 0.00000 - 72 Torsion 5 4 1 6 -120.72168 0.00000 - 73 Torsion 5 4 1 7 -66.14890 0.00000 - 74 Torsion 5 4 6 8 -108.35816 -0.00000 - 75 Torsion 6 1 2 7 120.71983 -0.00000 - 76 Torsion 6 2 1 7 -120.71983 0.00000 - 77 Torsion 6 4 1 7 54.57279 -0.00000 - 78 Torsion 7 1 6 8 135.71761 0.00000 - 79 Torsion 7 2 6 8 108.34877 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91407 -0.00005 + 2 Stretch 1 4 1.92270 0.00006 + 3 Stretch 1 5 2.89805 0.00003 + 4 Stretch 1 6 2.60690 0.00008 + 5 Stretch 1 7 2.88905 -0.00007 + 6 Stretch 2 6 1.91585 0.00020 + 7 Stretch 2 7 1.86286 -0.00007 + 8 Stretch 3 8 0.77513 0.00003 + 9 Stretch 4 5 1.86533 -0.00001 + 10 Stretch 4 6 1.90130 -0.00001 + 11 Stretch 6 8 2.14049 -0.00002 + 12 Bend 1 2 6 85.79148 -0.00002 + 13 Bend 1 2 7 99.79082 0.00002 + 14 Bend 1 4 5 99.81252 -0.00001 + 15 Bend 1 4 6 85.95453 0.00003 + 16 Bend 1 5 4 40.82423 0.00002 + 17 Bend 1 6 8 161.56707 0.00000 + 18 Bend 1 6 2 47.07565 -0.00006 + 19 Bend 1 6 4 47.36676 0.00000 + 20 Bend 1 7 2 40.75894 -0.00000 + 21 Bend 2 1 4 91.39401 0.00004 + 22 Bend 2 1 5 100.56997 0.00002 + 23 Bend 2 1 6 47.13287 0.00008 + 24 Bend 2 1 7 39.45023 -0.00001 + 25 Bend 2 6 8 142.86116 0.00006 + 26 Bend 2 6 4 91.99857 -0.00006 + 27 Bend 3 8 6 80.27794 0.00005 + 28 Bend 4 1 5 39.36325 -0.00001 + 29 Bend 4 1 6 46.67871 -0.00003 + 30 Bend 4 1 7 100.69947 0.00004 + 31 Bend 4 6 8 124.85103 -0.00000 + 32 Bend 5 1 6 73.24183 -0.00003 + 33 Bend 5 1 7 83.94313 0.00003 + 34 Bend 5 4 6 121.85484 0.00000 + 35 Bend 6 1 7 73.70594 0.00006 + 36 Bend 6 2 7 121.93508 0.00001 + 37 Torsion 1 2 6 8 156.61835 -0.00003 + 38 Torsion 1 2 6 4 -16.66966 -0.00001 + 39 Torsion 1 4 6 8 -158.47795 0.00000 + 40 Torsion 1 4 6 2 16.58920 -0.00001 + 41 Torsion 1 5 4 6 91.32797 0.00003 + 42 Torsion 1 6 8 3 126.85276 -0.00002 + 43 Torsion 1 6 2 7 98.92005 0.00001 + 44 Torsion 1 6 4 5 -99.04446 -0.00001 + 45 Torsion 1 7 2 6 -91.13488 0.00001 + 46 Torsion 2 1 4 5 105.04903 -0.00002 + 47 Torsion 2 1 4 6 -16.59971 -0.00003 + 48 Torsion 2 1 5 4 -79.13758 -0.00004 + 49 Torsion 2 1 6 8 -130.73273 0.00000 + 50 Torsion 2 1 6 4 157.06630 -0.00001 + 51 Torsion 2 6 8 3 13.64003 0.00002 + 52 Torsion 2 6 1 4 -157.06630 0.00001 + 53 Torsion 2 6 1 5 -122.74322 0.00000 + 54 Torsion 2 6 1 7 -34.27816 0.00003 + 55 Torsion 2 6 4 5 -82.45525 -0.00002 + 56 Torsion 2 7 1 4 79.00944 0.00001 + 57 Torsion 2 7 1 5 114.78777 -0.00000 + 58 Torsion 2 7 1 6 40.51564 0.00004 + 59 Torsion 3 8 6 4 -174.54307 -0.00001 + 60 Torsion 4 1 2 6 16.47355 -0.00000 + 61 Torsion 4 1 2 7 -105.23033 -0.00001 + 62 Torsion 4 1 6 8 72.20097 0.00001 + 63 Torsion 4 5 1 6 -40.30010 0.00002 + 64 Torsion 4 5 1 7 -115.06948 -0.00003 + 65 Torsion 4 6 1 5 34.32308 -0.00001 + 66 Torsion 4 6 1 7 122.78814 0.00002 + 67 Torsion 4 6 2 7 82.25040 0.00000 + 68 Torsion 5 1 2 6 55.01314 -0.00001 + 69 Torsion 5 1 2 7 -66.69074 -0.00002 + 70 Torsion 5 1 4 6 -121.64874 -0.00001 + 71 Torsion 5 1 6 8 106.52405 0.00000 + 72 Torsion 5 4 1 6 121.64874 0.00001 + 73 Torsion 5 4 1 7 66.44474 -0.00001 + 74 Torsion 5 4 6 8 102.47759 -0.00001 + 75 Torsion 6 1 2 7 -121.70388 -0.00001 + 76 Torsion 6 2 1 7 121.70388 0.00001 + 77 Torsion 6 4 1 7 -55.20400 -0.00002 + 78 Torsion 7 1 6 8 -165.01089 0.00003 + 79 Torsion 7 2 6 8 -104.46159 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 168.8 - Time prior to 1st pass: 168.8 + Time after variat. SCF: 154.0 + Time prior to 1st pass: 154.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343052665 -5.19D+01 9.70D-05 5.28D-06 155.0 + 5.10D-05 5.34D-06 + d= 0,ls=0.0,diis 2 -31.9343078783 -2.61D-06 4.58D-05 7.47D-08 155.9 + 8.07D-06 4.58D-08 + d= 0,ls=0.0,diis 3 -31.9343077593 1.19D-07 3.08D-05 1.36D-07 156.8 + 5.29D-06 7.74D-08 + d= 0,ls=0.0,diis 4 -31.9343079853 -2.26D-07 3.69D-06 2.38D-09 157.6 + 8.59D-07 1.51D-09 + d= 0,ls=0.0,diis 5 -31.9343079892 -3.96D-09 3.54D-07 5.63D-11 158.5 + 1.27D-07 4.38D-11 - Total DFT energy = -31.934165987183 - One electron energy = -78.891518871580 - Coulomb energy = 35.357211234853 - Exchange-Corr. energy = -8.392497557147 - Nuclear repulsion energy = 19.992639206690 + Total DFT energy = -31.934307989248 + One electron energy = -78.869251130045 + Coulomb energy = 35.345441527232 + Exchange-Corr. energy = -8.392467740743 + Nuclear repulsion energy = 19.981969354309 - Numeric. integr. density = 14.999995103339 + Numeric. integr. density = 14.999992113032 - Total iterative time = 1.8s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-9.0D-10 hess= 4.5D-10 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-3.3D-06 hess= 4.8D-07 energy= -31.934308 mode=accept + new step= 1.00 predicted energy= -31.934308 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 25 + Step 15 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002712 -0.94366353 1.43227008 - 2 h 1.0000 -1.37287116 0.02419863 0.52628747 - 3 h 1.0000 -0.02940503 3.13406769 -1.03053130 - 4 h 1.0000 1.37315878 0.05158721 0.52603786 - 5 li 3.0000 1.94805892 -1.21727208 -0.71290320 - 6 li 3.0000 -0.01236826 1.28755989 0.09272860 - 7 li 3.0000 -1.92252133 -1.25589393 -0.71259224 - 8 h 1.0000 -0.03460220 3.40647876 -0.30519225 - + 1 li 3.0000 0.09966897 0.93326452 1.42067682 + 2 h 1.0000 -1.36451204 0.15541101 0.46290176 + 3 h 1.0000 -0.82164718 -3.19108810 -0.63810585 + 4 h 1.0000 1.35613455 -0.20705822 0.51604822 + 5 li 3.0000 2.10954850 1.02586428 -0.66429794 + 6 li 3.0000 -0.15149950 -1.26281269 0.03921560 + 7 li 3.0000 -1.72503182 1.53495460 -0.73691443 + 8 h 1.0000 -0.06508852 -3.32451348 -0.53707488 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9926392067 + Effective nuclear repulsion energy (a.u.) 19.9819693543 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0110921630 0.4318464758 0.0285565886 - - + 0.1945383698 0.2391700319 -0.0381547161 + + NWChem DFT Module ----------------- - - - + + + The DFT is already converged - Total DFT energy = -31.934165987183 + Total DFT energy = -31.934307989248 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5679,21 +4192,21 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018949 -1.783266 2.706598 0.000000 -0.000006 0.000011 - 2 h -2.594350 0.045729 0.994539 -0.000003 -0.000004 -0.000001 - 3 h -0.055567 5.922529 -1.947422 -0.000000 -0.000002 -0.000001 - 4 h 2.594894 0.097486 0.994067 0.000003 -0.000004 -0.000001 - 5 li 3.681298 -2.300311 -1.347192 -0.000002 0.000001 0.000001 - 6 li -0.023373 2.433135 0.175232 -0.000001 0.000012 -0.000008 - 7 li -3.633039 -2.373295 -1.346604 0.000002 0.000001 0.000001 - 8 h -0.065389 6.437311 -0.576730 0.000001 0.000001 -0.000002 - - no constraints, skipping 0.0000000000000000 + 1 li 0.188347 1.763614 2.684690 -0.000218 -0.000002 -0.000022 + 2 h -2.578554 0.293684 0.874757 -0.000057 0.000301 0.000074 + 3 h -1.552688 -6.030282 -1.205845 0.000142 -0.000102 0.000016 + 4 h 2.562723 -0.391283 0.975190 -0.000017 0.000004 0.000008 + 5 li 3.986469 1.938602 -1.255341 0.000029 -0.000023 -0.000021 + 6 li -0.286293 -2.386370 0.074107 0.000301 -0.000224 -0.000242 + 7 li -3.259837 2.900644 -1.392566 0.000026 -0.000028 0.000126 + 8 h -0.122999 -6.282420 -1.014924 -0.000208 0.000073 0.000060 + + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -31.93416599 -4.5D-10 0.00001 0.00000 0.00004 0.00012 173.5 - ok ok +@ 15 -31.93430799 -2.9D-06 0.00016 0.00004 0.00768 0.02617 161.1 + @@ -5701,744 +4214,229 @@ task dft frequencies numerical -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91572 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90389 0.00000 - 4 Stretch 1 6 2.60254 0.00001 - 5 Stretch 1 7 2.90391 0.00000 - 6 Stretch 2 6 1.90657 0.00000 - 7 Stretch 2 7 1.86429 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86427 -0.00000 - 10 Stretch 4 6 1.90659 0.00000 - 11 Stretch 6 8 2.15607 0.00000 - 12 Bend 1 2 6 85.82546 0.00000 - 13 Bend 1 2 7 100.38117 -0.00000 - 14 Bend 1 4 5 100.38203 -0.00000 - 15 Bend 1 4 6 85.82555 0.00000 - 16 Bend 1 5 4 40.45873 0.00000 - 17 Bend 1 6 8 159.65763 0.00000 - 18 Bend 1 6 2 47.23469 -0.00000 - 19 Bend 1 6 4 47.23419 -0.00000 - 20 Bend 1 7 2 40.45907 0.00000 - 21 Bend 2 1 4 91.57354 -0.00000 - 22 Bend 2 1 5 100.37060 -0.00000 - 23 Bend 2 1 6 46.93986 -0.00000 - 24 Bend 2 1 7 39.15976 -0.00000 - 25 Bend 2 6 8 133.30058 0.00000 - 26 Bend 2 6 4 92.13891 -0.00000 - 27 Bend 3 8 6 80.04832 -0.00000 - 28 Bend 4 1 5 39.15925 -0.00000 - 29 Bend 4 1 6 46.94026 -0.00000 - 30 Bend 4 1 7 100.36955 -0.00000 - 31 Bend 4 6 8 133.35621 0.00000 - 32 Bend 5 1 6 72.92021 -0.00000 - 33 Bend 5 1 7 83.59170 -0.00000 - 34 Bend 5 4 6 120.94975 -0.00000 - 35 Bend 6 1 7 72.91955 -0.00000 - 36 Bend 6 2 7 120.94809 -0.00000 - 37 Torsion 1 2 6 8 -152.04911 0.00000 - 38 Torsion 1 2 6 4 16.24325 0.00000 - 39 Torsion 1 4 6 8 152.03810 -0.00000 - 40 Torsion 1 4 6 2 -16.24338 -0.00000 - 41 Torsion 1 5 4 6 -91.35081 -0.00000 - 42 Torsion 1 6 8 3 179.88883 0.00000 - 43 Torsion 1 6 2 7 -99.60769 -0.00000 - 44 Torsion 1 6 4 5 99.60879 0.00000 - 45 Torsion 1 7 2 6 91.34985 0.00000 - 46 Torsion 2 1 4 5 -104.56304 0.00000 - 47 Torsion 2 1 4 6 16.15842 0.00000 - 48 Torsion 2 1 5 4 79.60089 0.00000 - 49 Torsion 2 1 6 8 101.10986 0.00000 - 50 Torsion 2 1 6 4 -157.61994 0.00000 - 51 Torsion 2 6 8 3 -98.27928 -0.00000 - 52 Torsion 2 6 1 4 157.61994 -0.00000 - 53 Torsion 2 6 1 5 123.01578 -0.00000 - 54 Torsion 2 6 1 7 34.60544 -0.00000 - 55 Torsion 2 6 4 5 83.36541 -0.00000 - 56 Torsion 2 7 1 4 -79.60245 -0.00000 - 57 Torsion 2 7 1 5 -115.13588 0.00000 - 58 Torsion 2 7 1 6 -41.07862 -0.00000 - 59 Torsion 3 8 6 4 97.91433 0.00000 - 60 Torsion 4 1 2 6 -16.15853 -0.00000 - 61 Torsion 4 1 2 7 104.56120 -0.00000 - 62 Torsion 4 1 6 8 -101.27020 -0.00000 - 63 Torsion 4 5 1 6 41.07788 0.00000 - 64 Torsion 4 5 1 7 115.13443 -0.00000 - 65 Torsion 4 6 1 5 -34.60415 0.00000 - 66 Torsion 4 6 1 7 -123.01450 0.00000 - 67 Torsion 4 6 2 7 -83.36444 0.00000 - 68 Torsion 5 1 2 6 -54.57257 0.00000 - 69 Torsion 5 1 2 7 66.14716 -0.00000 - 70 Torsion 5 1 4 6 120.72146 -0.00000 - 71 Torsion 5 1 6 8 -135.87435 0.00000 - 72 Torsion 5 4 1 6 -120.72146 0.00000 - 73 Torsion 5 4 1 7 -66.14827 0.00000 - 74 Torsion 5 4 6 8 -108.35311 -0.00000 - 75 Torsion 6 1 2 7 120.71973 -0.00000 - 76 Torsion 6 2 1 7 -120.71973 0.00000 - 77 Torsion 6 4 1 7 54.57319 -0.00000 - 78 Torsion 7 1 6 8 135.71530 0.00000 - 79 Torsion 7 2 6 8 108.34320 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 1.91474 -0.00005 + 2 Stretch 1 4 1.92286 0.00005 + 3 Stretch 1 5 2.89747 0.00003 + 4 Stretch 1 6 2.60658 0.00006 + 5 Stretch 1 7 2.88908 -0.00007 + 6 Stretch 2 6 1.91371 0.00016 + 7 Stretch 2 7 1.86351 -0.00006 + 8 Stretch 3 8 0.77485 -0.00016 + 9 Stretch 4 5 1.86573 0.00000 + 10 Stretch 4 6 1.90130 -0.00001 + 11 Stretch 6 8 2.14247 0.00000 + 12 Bend 1 2 6 85.81974 -0.00001 + 13 Bend 1 2 7 99.74472 0.00001 + 14 Bend 1 4 5 99.76517 -0.00001 + 15 Bend 1 4 6 85.93704 0.00003 + 16 Bend 1 5 4 40.84539 0.00002 + 17 Bend 1 6 8 161.69922 -0.00000 + 18 Bend 1 6 2 47.10673 -0.00005 + 19 Bend 1 6 4 47.37825 0.00000 + 20 Bend 1 7 2 40.78239 -0.00000 + 21 Bend 2 1 4 91.34248 0.00003 + 22 Bend 2 1 5 100.57246 0.00002 + 23 Bend 2 1 6 47.07353 0.00006 + 24 Bend 2 1 7 39.47289 -0.00001 + 25 Bend 2 6 8 142.96479 0.00005 + 26 Bend 2 6 4 92.03896 -0.00005 + 27 Bend 3 8 6 80.21150 0.00006 + 28 Bend 4 1 5 39.38944 -0.00001 + 29 Bend 4 1 6 46.68471 -0.00003 + 30 Bend 4 1 7 100.65323 0.00003 + 31 Bend 4 6 8 124.73792 -0.00000 + 32 Bend 5 1 6 73.28534 -0.00003 + 33 Bend 5 1 7 83.91876 0.00002 + 34 Bend 5 4 6 121.90326 0.00000 + 35 Bend 6 1 7 73.66842 0.00005 + 36 Bend 6 2 7 121.91795 0.00001 + 37 Torsion 1 2 6 8 156.96985 -0.00003 + 38 Torsion 1 2 6 4 -16.67458 -0.00000 + 39 Torsion 1 4 6 8 -158.74663 0.00000 + 40 Torsion 1 4 6 2 16.59955 -0.00001 + 41 Torsion 1 5 4 6 91.28651 0.00003 + 42 Torsion 1 6 8 3 125.46264 -0.00002 + 43 Torsion 1 6 2 7 98.88282 0.00001 + 44 Torsion 1 6 4 5 -98.97916 -0.00000 + 45 Torsion 1 7 2 6 -91.13653 0.00000 + 46 Torsion 2 1 4 5 105.10978 -0.00001 + 47 Torsion 2 1 4 6 -16.58423 -0.00002 + 48 Torsion 2 1 5 4 -79.06139 -0.00003 + 49 Torsion 2 1 6 8 -131.37451 0.00000 + 50 Torsion 2 1 6 4 157.06443 -0.00000 + 51 Torsion 2 6 8 3 11.35303 0.00002 + 52 Torsion 2 6 1 4 -157.06443 0.00000 + 53 Torsion 2 6 1 5 -122.74756 0.00000 + 54 Torsion 2 6 1 7 -34.31027 0.00002 + 55 Torsion 2 6 4 5 -82.37960 -0.00002 + 56 Torsion 2 7 1 4 78.99402 0.00001 + 57 Torsion 2 7 1 5 114.81047 -0.00000 + 58 Torsion 2 7 1 6 40.48525 0.00003 + 59 Torsion 3 8 6 4 -176.38375 -0.00001 + 60 Torsion 4 1 2 6 16.47617 -0.00001 + 61 Torsion 4 1 2 7 -105.21383 -0.00001 + 62 Torsion 4 1 6 8 71.56107 0.00001 + 63 Torsion 4 5 1 6 -40.27013 0.00002 + 64 Torsion 4 5 1 7 -115.00597 -0.00002 + 65 Torsion 4 6 1 5 34.31687 -0.00000 + 66 Torsion 4 6 1 7 122.75416 0.00002 + 67 Torsion 4 6 2 7 82.20824 0.00000 + 68 Torsion 5 1 2 6 55.02851 -0.00001 + 69 Torsion 5 1 2 7 -66.66148 -0.00001 + 70 Torsion 5 1 4 6 -121.69401 -0.00001 + 71 Torsion 5 1 6 8 105.87794 0.00000 + 72 Torsion 5 4 1 6 121.69401 0.00001 + 73 Torsion 5 4 1 7 66.48688 -0.00001 + 74 Torsion 5 4 6 8 102.27422 -0.00000 + 75 Torsion 6 1 2 7 -121.69000 -0.00001 + 76 Torsion 6 2 1 7 121.69000 0.00001 + 77 Torsion 6 4 1 7 -55.20713 -0.00001 + 78 Torsion 7 1 6 8 -165.68477 0.00002 + 79 Torsion 7 2 6 8 -104.14733 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 173.7 - Time prior to 1st pass: 173.7 + Time after variat. SCF: 161.2 + Time prior to 1st pass: 161.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343089375 -5.19D+01 1.85D-04 9.27D-06 162.2 + 1.25D-04 9.18D-06 + d= 0,ls=0.0,diis 2 -31.9343135730 -4.64D-06 9.06D-05 3.27D-07 163.1 + 1.70D-05 1.97D-07 + d= 0,ls=0.0,diis 3 -31.9343130769 4.96D-07 6.04D-05 5.77D-07 164.0 + 1.01D-05 3.17D-07 + d= 0,ls=0.0,diis 4 -31.9343140693 -9.92D-07 7.90D-06 8.71D-09 164.9 + 1.70D-06 5.13D-09 + d= 0,ls=0.0,diis 5 -31.9343140832 -1.38D-08 9.98D-07 2.89D-10 165.8 + 3.48D-07 2.22D-10 + d= 0,ls=0.0,diis 6 -31.9343140835 -3.44D-10 4.23D-07 2.25D-11 166.7 + 7.80D-08 1.47D-11 - Total DFT energy = -31.934165988262 - One electron energy = -78.891552932923 - Coulomb energy = 35.357219441315 - Exchange-Corr. energy = -8.392497196020 - Nuclear repulsion energy = 19.992664699366 + Total DFT energy = -31.934314083523 + One electron energy = -78.879548173503 + Coulomb energy = 35.350832885347 + Exchange-Corr. energy = -8.392683716841 + Nuclear repulsion energy = 19.987084921475 - Numeric. integr. density = 14.999995107750 + Numeric. integr. density = 14.999992231909 - Total iterative time = 1.9s + Total iterative time = 5.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + Line search: - step= 1.00 grad=-8.1D-10 hess=-2.6D-10 energy= -31.934166 mode=accept - new step= 1.00 predicted energy= -31.934166 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.8D-06 hess= 3.7D-06 energy= -31.934314 mode=downhill + new step= 1.32 predicted energy= -31.934314 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 26 + Step 16 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002691 -0.94366842 1.43225550 - 2 h 1.0000 -1.37286946 0.02420936 0.52629308 - 3 h 1.0000 -0.02940706 3.13404608 -1.03053445 - 4 h 1.0000 1.37316029 0.05159532 0.52604548 - 5 li 3.0000 1.94807292 -1.21726078 -0.71290509 - 6 li 3.0000 -0.01236479 1.28755446 0.09274502 - 7 li 3.0000 -1.92253586 -1.25587660 -0.71259553 - 8 h 1.0000 -0.03460612 3.40646322 -0.30519899 - + 1 li 3.0000 0.10125582 0.93377634 1.42224156 + 2 h 1.0000 -1.36291022 0.14950433 0.46202924 + 3 h 1.0000 -0.82647091 -3.19338513 -0.61637874 + 4 h 1.0000 1.35594902 -0.20714773 0.51600318 + 5 li 3.0000 2.10973977 1.03114381 -0.66084476 + 6 li 3.0000 -0.15546326 -1.25927356 0.04108268 + 7 li 3.0000 -1.71989231 1.53001881 -0.74260964 + 8 h 1.0000 -0.06463496 -3.32061496 -0.55907424 + Atomic Mass ----------- - + li 7.016000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 19.9926646994 + Effective nuclear repulsion energy (a.u.) 19.9887510091 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0111025293 0.4319156662 0.0285439894 - - + 0.2057023883 0.2557795667 -0.0336579242 + + NWChem DFT Module ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934165988262 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000005 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000004 -0.000000 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000001 -0.000000 - 4 h 2.594897 0.097501 0.994082 0.000003 -0.000004 -0.000001 - 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 -0.000001 0.000011 -0.000008 - 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000001 0.000001 -0.000003 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -31.93416599 -1.1D-09 0.00001 0.00000 0.00002 0.00004 178.6 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90389 0.00000 - 4 Stretch 1 6 2.60253 0.00001 - 5 Stretch 1 7 2.90390 0.00000 - 6 Stretch 2 6 1.90656 0.00000 - 7 Stretch 2 7 1.86430 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86427 -0.00000 - 10 Stretch 4 6 1.90657 0.00000 - 11 Stretch 6 8 2.15607 0.00000 - 12 Bend 1 2 6 85.82520 0.00000 - 13 Bend 1 2 7 100.38100 -0.00000 - 14 Bend 1 4 5 100.38176 -0.00000 - 15 Bend 1 4 6 85.82529 0.00000 - 16 Bend 1 5 4 40.45873 0.00000 - 17 Bend 1 6 8 159.65886 0.00000 - 18 Bend 1 6 2 47.23496 -0.00000 - 19 Bend 1 6 4 47.23447 -0.00000 - 20 Bend 1 7 2 40.45904 0.00000 - 21 Bend 2 1 4 91.57370 -0.00000 - 22 Bend 2 1 5 100.37124 -0.00000 - 23 Bend 2 1 6 46.93984 -0.00000 - 24 Bend 2 1 7 39.15996 -0.00000 - 25 Bend 2 6 8 133.30008 0.00000 - 26 Bend 2 6 4 92.13965 -0.00000 - 27 Bend 3 8 6 80.04846 -0.00000 - 28 Bend 4 1 5 39.15951 -0.00000 - 29 Bend 4 1 6 46.94024 -0.00000 - 30 Bend 4 1 7 100.37022 -0.00000 - 31 Bend 4 6 8 133.35623 0.00000 - 32 Bend 5 1 6 72.92041 -0.00000 - 33 Bend 5 1 7 83.59250 -0.00000 - 34 Bend 5 4 6 120.94986 -0.00000 - 35 Bend 6 1 7 72.91974 -0.00000 - 36 Bend 6 2 7 120.94825 -0.00000 - 37 Torsion 1 2 6 8 -152.05100 0.00000 - 38 Torsion 1 2 6 4 16.24263 0.00000 - 39 Torsion 1 4 6 8 152.03989 -0.00000 - 40 Torsion 1 4 6 2 -16.24276 -0.00000 - 41 Torsion 1 5 4 6 -91.35036 -0.00000 - 42 Torsion 1 6 8 3 179.88950 -0.00000 - 43 Torsion 1 6 2 7 -99.60734 -0.00000 - 44 Torsion 1 6 4 5 99.60833 0.00000 - 45 Torsion 1 7 2 6 91.34948 0.00000 - 46 Torsion 2 1 4 5 -104.56379 0.00000 - 47 Torsion 2 1 4 6 16.15772 0.00000 - 48 Torsion 2 1 5 4 79.60044 0.00000 - 49 Torsion 2 1 6 8 101.10858 0.00000 - 50 Torsion 2 1 6 4 -157.62092 0.00000 - 51 Torsion 2 6 8 3 -98.27843 -0.00000 - 52 Torsion 2 6 1 4 157.62092 -0.00000 - 53 Torsion 2 6 1 5 123.01662 -0.00000 - 54 Torsion 2 6 1 7 34.60552 -0.00000 - 55 Torsion 2 6 4 5 83.36556 0.00000 - 56 Torsion 2 7 1 4 -79.60193 -0.00000 - 57 Torsion 2 7 1 5 -115.13573 0.00000 - 58 Torsion 2 7 1 6 -41.07849 -0.00000 - 59 Torsion 3 8 6 4 97.91340 0.00000 - 60 Torsion 4 1 2 6 -16.15783 -0.00000 - 61 Torsion 4 1 2 7 104.56202 -0.00000 - 62 Torsion 4 1 6 8 -101.27049 -0.00000 - 63 Torsion 4 5 1 6 41.07777 0.00000 - 64 Torsion 4 5 1 7 115.13429 -0.00000 - 65 Torsion 4 6 1 5 -34.60431 0.00000 - 66 Torsion 4 6 1 7 -123.01541 0.00000 - 67 Torsion 4 6 2 7 -83.36471 -0.00000 - 68 Torsion 5 1 2 6 -54.57206 0.00000 - 69 Torsion 5 1 2 7 66.14779 -0.00000 - 70 Torsion 5 1 4 6 120.72152 -0.00000 - 71 Torsion 5 1 6 8 -135.87480 0.00000 - 72 Torsion 5 4 1 6 -120.72152 0.00000 - 73 Torsion 5 4 1 7 -66.14890 0.00000 - 74 Torsion 5 4 6 8 -108.35178 -0.00000 - 75 Torsion 6 1 2 7 120.71985 -0.00000 - 76 Torsion 6 2 1 7 -120.71985 0.00000 - 77 Torsion 6 4 1 7 54.57261 -0.00000 - 78 Torsion 7 1 6 8 135.71410 0.00000 - 79 Torsion 7 2 6 8 108.34166 0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -31.93416599 -1.1D-09 0.00001 0.00000 0.00002 0.00004 178.6 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 0.00000 - 2 Stretch 1 4 1.91570 0.00000 - 3 Stretch 1 5 2.90389 0.00000 - 4 Stretch 1 6 2.60253 0.00001 - 5 Stretch 1 7 2.90390 0.00000 - 6 Stretch 2 6 1.90656 0.00000 - 7 Stretch 2 7 1.86430 -0.00000 - 8 Stretch 3 8 0.77482 -0.00000 - 9 Stretch 4 5 1.86427 -0.00000 - 10 Stretch 4 6 1.90657 0.00000 - 11 Stretch 6 8 2.15607 0.00000 - 12 Bend 1 2 6 85.82520 0.00000 - 13 Bend 1 2 7 100.38100 -0.00000 - 14 Bend 1 4 5 100.38176 -0.00000 - 15 Bend 1 4 6 85.82529 0.00000 - 16 Bend 1 5 4 40.45873 0.00000 - 17 Bend 1 6 8 159.65886 0.00000 - 18 Bend 1 6 2 47.23496 -0.00000 - 19 Bend 1 6 4 47.23447 -0.00000 - 20 Bend 1 7 2 40.45904 0.00000 - 21 Bend 2 1 4 91.57370 -0.00000 - 22 Bend 2 1 5 100.37124 -0.00000 - 23 Bend 2 1 6 46.93984 -0.00000 - 24 Bend 2 1 7 39.15996 -0.00000 - 25 Bend 2 6 8 133.30008 0.00000 - 26 Bend 2 6 4 92.13965 -0.00000 - 27 Bend 3 8 6 80.04846 -0.00000 - 28 Bend 4 1 5 39.15951 -0.00000 - 29 Bend 4 1 6 46.94024 -0.00000 - 30 Bend 4 1 7 100.37022 -0.00000 - 31 Bend 4 6 8 133.35623 0.00000 - 32 Bend 5 1 6 72.92041 -0.00000 - 33 Bend 5 1 7 83.59250 -0.00000 - 34 Bend 5 4 6 120.94986 -0.00000 - 35 Bend 6 1 7 72.91974 -0.00000 - 36 Bend 6 2 7 120.94825 -0.00000 - 37 Torsion 1 2 6 8 -152.05100 0.00000 - 38 Torsion 1 2 6 4 16.24263 0.00000 - 39 Torsion 1 4 6 8 152.03989 -0.00000 - 40 Torsion 1 4 6 2 -16.24276 -0.00000 - 41 Torsion 1 5 4 6 -91.35036 -0.00000 - 42 Torsion 1 6 8 3 179.88950 -0.00000 - 43 Torsion 1 6 2 7 -99.60734 -0.00000 - 44 Torsion 1 6 4 5 99.60833 0.00000 - 45 Torsion 1 7 2 6 91.34948 0.00000 - 46 Torsion 2 1 4 5 -104.56379 0.00000 - 47 Torsion 2 1 4 6 16.15772 0.00000 - 48 Torsion 2 1 5 4 79.60044 0.00000 - 49 Torsion 2 1 6 8 101.10858 0.00000 - 50 Torsion 2 1 6 4 -157.62092 0.00000 - 51 Torsion 2 6 8 3 -98.27843 -0.00000 - 52 Torsion 2 6 1 4 157.62092 -0.00000 - 53 Torsion 2 6 1 5 123.01662 -0.00000 - 54 Torsion 2 6 1 7 34.60552 -0.00000 - 55 Torsion 2 6 4 5 83.36556 0.00000 - 56 Torsion 2 7 1 4 -79.60193 -0.00000 - 57 Torsion 2 7 1 5 -115.13573 0.00000 - 58 Torsion 2 7 1 6 -41.07849 -0.00000 - 59 Torsion 3 8 6 4 97.91340 0.00000 - 60 Torsion 4 1 2 6 -16.15783 -0.00000 - 61 Torsion 4 1 2 7 104.56202 -0.00000 - 62 Torsion 4 1 6 8 -101.27049 -0.00000 - 63 Torsion 4 5 1 6 41.07777 0.00000 - 64 Torsion 4 5 1 7 115.13429 -0.00000 - 65 Torsion 4 6 1 5 -34.60431 0.00000 - 66 Torsion 4 6 1 7 -123.01541 0.00000 - 67 Torsion 4 6 2 7 -83.36471 -0.00000 - 68 Torsion 5 1 2 6 -54.57206 0.00000 - 69 Torsion 5 1 2 7 66.14779 -0.00000 - 70 Torsion 5 1 4 6 120.72152 -0.00000 - 71 Torsion 5 1 6 8 -135.87480 0.00000 - 72 Torsion 5 4 1 6 -120.72152 0.00000 - 73 Torsion 5 4 1 7 -66.14890 0.00000 - 74 Torsion 5 4 6 8 -108.35178 -0.00000 - 75 Torsion 6 1 2 7 120.71985 -0.00000 - 76 Torsion 6 2 1 7 -120.71985 0.00000 - 77 Torsion 6 4 1 7 54.57261 -0.00000 - 78 Torsion 7 1 6 8 135.71410 0.00000 - 79 Torsion 7 2 6 8 108.34166 0.00000 - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.01002691 -0.94366842 1.43225550 - 2 h 1.0000 -1.37286946 0.02420936 0.52629308 - 3 h 1.0000 -0.02940706 3.13404608 -1.03053445 - 4 h 1.0000 1.37316029 0.05159532 0.52604548 - 5 li 3.0000 1.94807292 -1.21726078 -0.71290509 - 6 li 3.0000 -0.01236479 1.28755446 0.09274502 - 7 li 3.0000 -1.92253586 -1.25587660 -0.71259553 - 8 h 1.0000 -0.03460612 3.40646322 -0.30519899 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9926646994 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0111025293 0.4319156662 0.0285439894 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91571 -0.01306 - 2 Stretch 1 4 1.91570 -0.01237 - 3 Stretch 1 5 2.90389 0.02698 - 4 Stretch 1 6 2.60253 0.00694 - 5 Stretch 1 7 2.90390 0.02324 - 6 Stretch 2 6 1.90656 -0.01412 - 7 Stretch 2 7 1.86430 -0.02020 - 8 Stretch 3 8 0.77482 0.01433 - 9 Stretch 4 5 1.86427 -0.02064 - 10 Stretch 4 6 1.90657 -0.01263 - 11 Stretch 6 8 2.15607 -0.05188 - 12 Bend 1 2 6 85.82520 1.03012 - 13 Bend 1 2 7 100.38100 2.26151 - 14 Bend 1 4 5 100.38176 2.42370 - 15 Bend 1 4 6 85.82529 0.97080 - 16 Bend 1 5 4 40.45873 -1.12639 - 17 Bend 1 6 8 159.65886 0.49149 - 18 Bend 1 6 2 47.23496 -0.49944 - 19 Bend 1 6 4 47.23447 -0.48278 - 20 Bend 1 7 2 40.45904 -1.05827 - 21 Bend 2 1 4 91.57370 -1.16641 - 22 Bend 2 1 5 100.37124 -0.33136 - 23 Bend 2 1 6 46.93984 -0.53068 - 24 Bend 2 1 7 39.15996 -1.20324 - 25 Bend 2 6 8 133.30008 0.47112 - 26 Bend 2 6 4 92.13965 -1.13274 - 27 Bend 3 8 6 80.04846 -1.83896 - 28 Bend 4 1 5 39.15951 -1.29730 - 29 Bend 4 1 6 46.94024 -0.48802 - 30 Bend 4 1 7 100.37022 -0.33116 - 31 Bend 4 6 8 133.35623 0.86081 - 32 Bend 5 1 6 72.92041 -0.62343 - 33 Bend 5 1 7 83.59250 1.86489 - 34 Bend 5 4 6 120.94986 1.59453 - 35 Bend 6 1 7 72.91974 -0.59264 - 36 Bend 6 2 7 120.94825 1.57376 - 37 Torsion 1 2 6 8 -152.05100 -0.45318 - 38 Torsion 1 2 6 4 16.24263 0.51915 - 39 Torsion 1 4 6 8 152.03989 0.37750 - 40 Torsion 1 4 6 2 -16.24276 -0.51489 - 41 Torsion 1 5 4 6 -91.35036 -2.79848 - 42 Torsion 1 6 8 3 179.88950 1.07283 - 43 Torsion 1 6 2 7 -99.60734 -3.20720 - 44 Torsion 1 6 4 5 99.60833 3.35987 - 45 Torsion 1 7 2 6 91.34948 2.77346 - 46 Torsion 2 1 4 5 -104.56379 -1.24259 - 47 Torsion 2 1 4 6 16.15772 0.50538 - 48 Torsion 2 1 5 4 79.60044 -1.96680 - 49 Torsion 2 1 6 8 101.10858 -0.11236 - 50 Torsion 2 1 6 4 -157.62092 0.92875 - 51 Torsion 2 6 8 3 -98.27843 1.10479 - 52 Torsion 2 6 1 4 157.62092 -0.92875 - 53 Torsion 2 6 1 5 123.01662 0.75963 - 54 Torsion 2 6 1 7 34.60552 -1.60984 - 55 Torsion 2 6 4 5 83.36556 2.84498 - 56 Torsion 2 7 1 4 -79.60193 1.93258 - 57 Torsion 2 7 1 5 -115.13573 2.30479 - 58 Torsion 2 7 1 6 -41.07849 1.16539 - 59 Torsion 3 8 6 4 97.91340 0.00787 - 60 Torsion 4 1 2 6 -16.15783 -0.51636 - 61 Torsion 4 1 2 7 104.56202 1.22128 - 62 Torsion 4 1 6 8 -101.27049 -1.04111 - 63 Torsion 4 5 1 6 41.07777 -1.12682 - 64 Torsion 4 5 1 7 115.13429 -2.23178 - 65 Torsion 4 6 1 5 -34.60431 1.68838 - 66 Torsion 4 6 1 7 -123.01541 -0.68109 - 67 Torsion 4 6 2 7 -83.36471 -2.68805 - 68 Torsion 5 1 2 6 -54.57206 1.05495 - 69 Torsion 5 1 2 7 66.14779 2.79258 - 70 Torsion 5 1 4 6 120.72152 1.74797 - 71 Torsion 5 1 6 8 -135.87480 0.64727 - 72 Torsion 5 4 1 6 -120.72152 -1.74797 - 73 Torsion 5 4 1 7 -66.14890 -2.71711 - 74 Torsion 5 4 6 8 -108.35178 3.73737 - 75 Torsion 6 1 2 7 120.71985 1.73764 - 76 Torsion 6 2 1 7 -120.71985 -1.73764 - 77 Torsion 6 4 1 7 54.57261 -0.96913 - 78 Torsion 7 1 6 8 135.71410 -1.72220 - 79 Torsion 7 2 6 8 108.34166 -3.66038 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 6 li | 1 li | 4.91806 | 2.60253 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 178.5s wall: 178.5s - - - NWChem Input Module - ------------------- - - - - - NWChem Nuclear Hessian and Frequency Analysis - --------------------------------------------- - - MetaGGA xc detected - - - NWChem Finite-difference Hessian - -------------------------------- - - - - NWChem DFT Module - ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 178.8 - Time prior to 1st pass: 178.8 - - - Total DFT energy = -31.934165988391 - One electron energy = -78.891547255198 - Coulomb energy = 35.357211965064 - Exchange-Corr. energy = -8.392495397624 - Nuclear repulsion energy = 19.992664699366 - - Numeric. integr. density = 14.999995107906 - - Total iterative time = 2.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - - Saving state for dft with suffix hess - ./metagga_dat.movecs - - - initial hessian - - zero matrix - - - atom: 1 xyz: 1(+) wall time: 180.8 date: Fri Apr 8 13:03:05 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 181.0 - Time prior to 1st pass: 181.0 - - - Total DFT energy = -31.934164889487 - One electron energy = -78.891438298608 - Coulomb energy = 35.357157980662 - Exchange-Corr. energy = -8.392493665317 - Nuclear repulsion energy = 19.992609093776 - - Numeric. integr. density = 14.999995106290 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.028948 -1.783275 2.706570 0.000221 -0.000004 0.000011 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 1(-) wall time: 187.6 date: Fri Apr 8 13:03:12 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 187.8 - Time prior to 1st pass: 187.8 - - - Total DFT energy = -31.934164899114 - One electron energy = -78.891653351531 - Coulomb energy = 35.357263916788 - Exchange-Corr. energy = -8.392497826318 - Nuclear repulsion energy = 19.992722361947 - - Numeric. integr. density = 14.999995100886 - - Total iterative time = 3.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.008948 -1.783275 2.706570 -0.000220 -0.000004 0.000009 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(+) wall time: 194.5 date: Fri Apr 8 13:03:19 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 194.6 - Time prior to 1st pass: 194.6 - - - Total DFT energy = -31.934165055834 - One electron energy = -78.902178833879 - Coulomb energy = 35.362445881718 - Exchange-Corr. energy = -8.392700640907 - Nuclear repulsion energy = 19.998268537234 - - Numeric. integr. density = 14.999994838305 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.773275 2.706570 0.000001 0.000187 -0.000089 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(-) wall time: 201.3 date: Fri Apr 8 13:03:26 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 201.5 - Time prior to 1st pass: 201.5 - - - Total DFT energy = -31.934165017427 - One electron energy = -78.880902200725 - Coulomb energy = 35.351969192132 - Exchange-Corr. energy = -8.392289923602 - Nuclear repulsion energy = 19.987057914768 - - Numeric. integr. density = 14.999995382217 + Time after variat. SCF: 166.9 + Time prior to 1st pass: 166.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343138612 -5.19D+01 5.95D-05 9.58D-07 167.9 + 4.04D-05 9.49D-07 + d= 0,ls=0.0,diis 2 -31.9343143394 -4.78D-07 2.83D-05 3.22D-08 168.8 + 5.40D-06 1.98D-08 + d= 0,ls=0.0,diis 3 -31.9343142903 4.91D-08 1.89D-05 5.70D-08 169.6 + 3.19D-06 3.19D-08 + d= 0,ls=0.0,diis 4 -31.9343143880 -9.77D-08 2.48D-06 8.49D-10 170.5 + 5.36D-07 5.05D-10 + d= 0,ls=0.0,diis 5 -31.9343143894 -1.35D-09 3.26D-07 3.09D-11 171.4 + 1.15D-07 2.33D-11 + + + Total DFT energy = -31.934314389392 + One electron energy = -78.882896150970 + Coulomb energy = 35.352585066685 + Exchange-Corr. energy = -8.392754314234 + Nuclear repulsion energy = 19.988751009127 + + Numeric. integr. density = 14.999992334205 Total iterative time = 4.4s @@ -6447,8 +4445,8 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) - + = 0.7510 (Exact = 0.7500) + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6457,44 +4455,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.793275 2.706570 0.000000 -0.000195 0.000111 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.191346 1.764581 2.687647 -0.000102 0.000041 0.000004 + 2 h -2.575527 0.282522 0.873109 0.000096 -0.000093 0.000070 + 3 h -1.561804 -6.034623 -1.164787 0.000374 -0.000101 0.000044 + 4 h 2.562372 -0.391452 0.975105 -0.000069 -0.000110 -0.000001 + 5 li 3.986830 1.948579 -1.248816 0.000044 0.000077 -0.000015 + 6 li -0.293783 -2.379682 0.077635 0.000037 0.000150 -0.000133 + 7 li -3.250125 2.891316 -1.403329 0.000041 0.000013 0.000010 + 8 h -0.122142 -6.275052 -1.056497 -0.000421 0.000024 0.000020 + + no constraints, skipping 0.000000000000000E+000 - atom: 1 xyz: 3(+) wall time: 209.7 date: Fri Apr 8 13:03:34 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -31.93431439 -6.4D-06 0.00039 0.00005 0.01334 0.04161 174.0 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91856 -0.00003 + 2 Stretch 1 4 1.92282 -0.00000 + 3 Stretch 1 5 2.89530 0.00002 + 4 Stretch 1 6 2.60441 -0.00001 + 5 Stretch 1 7 2.89114 -0.00003 + 6 Stretch 2 6 1.90257 -0.00004 + 7 Stretch 2 7 1.86666 0.00001 + 8 Stretch 3 8 0.77451 -0.00039 + 9 Stretch 4 5 1.86723 0.00005 + 10 Stretch 4 6 1.90181 -0.00002 + 11 Stretch 6 8 2.14885 0.00005 + 12 Bend 1 2 6 85.93368 0.00002 + 13 Bend 1 2 7 99.59097 -0.00001 + 14 Bend 1 4 5 99.61178 -0.00001 + 15 Bend 1 4 6 85.83532 -0.00000 + 16 Bend 1 5 4 40.90411 -0.00001 + 17 Bend 1 6 8 162.12066 -0.00001 + 18 Bend 1 6 2 47.29054 -0.00001 + 19 Bend 1 6 4 47.42079 0.00000 + 20 Bend 1 7 2 40.86850 -0.00000 + 21 Bend 2 1 4 91.11993 -0.00002 + 22 Bend 2 1 5 100.54857 -0.00000 + 23 Bend 2 1 6 46.77578 -0.00002 + 24 Bend 2 1 7 39.54053 0.00002 + 25 Bend 2 6 8 143.02745 0.00001 + 26 Bend 2 6 4 92.26216 -0.00000 + 27 Bend 3 8 6 79.71795 0.00002 + 28 Bend 4 1 5 39.48410 0.00002 + 29 Bend 4 1 6 46.74389 -0.00000 + 30 Bend 4 1 7 100.39842 -0.00001 + 31 Bend 4 6 8 124.53062 -0.00001 + 32 Bend 5 1 6 73.45012 0.00001 + 33 Bend 5 1 7 83.75972 -0.00001 + 34 Bend 5 4 6 122.02692 0.00001 + 35 Bend 6 1 7 73.40964 -0.00000 + 36 Bend 6 2 7 121.74932 -0.00000 + 37 Torsion 1 2 6 8 158.01949 -0.00002 + 38 Torsion 1 2 6 4 -16.66742 0.00000 + 39 Torsion 1 4 6 8 -159.49223 0.00001 + 40 Torsion 1 4 6 2 16.63155 -0.00001 + 41 Torsion 1 5 4 6 91.09160 -0.00000 + 42 Torsion 1 6 8 3 123.73062 -0.00002 + 43 Torsion 1 6 2 7 98.76817 -0.00000 + 44 Torsion 1 6 4 5 -98.73825 0.00001 + 45 Torsion 1 7 2 6 -91.14544 -0.00002 + 46 Torsion 2 1 4 5 105.32136 0.00002 + 47 Torsion 2 1 4 6 -16.47899 0.00001 + 48 Torsion 2 1 5 4 -78.76933 0.00002 + 49 Torsion 2 1 6 8 -132.84230 0.00001 + 50 Torsion 2 1 6 4 157.09461 0.00001 + 51 Torsion 2 6 8 3 7.34517 0.00001 + 52 Torsion 2 6 1 4 -157.09461 -0.00001 + 53 Torsion 2 6 1 5 -122.77770 0.00000 + 54 Torsion 2 6 1 7 -34.48471 -0.00001 + 55 Torsion 2 6 4 5 -82.10670 0.00000 + 56 Torsion 2 7 1 4 78.98443 -0.00001 + 57 Torsion 2 7 1 5 114.94403 0.00000 + 58 Torsion 2 7 1 6 40.39522 -0.00001 + 59 Torsion 3 8 6 4 -179.10349 -0.00002 + 60 Torsion 4 1 2 6 16.47013 -0.00000 + 61 Torsion 4 1 2 7 -105.06341 -0.00000 + 62 Torsion 4 1 6 8 70.06309 0.00000 + 63 Torsion 4 5 1 6 -40.21995 0.00001 + 64 Torsion 4 5 1 7 -114.72526 0.00001 + 65 Torsion 4 6 1 5 34.31692 0.00001 + 66 Torsion 4 6 1 7 122.60990 -0.00001 + 67 Torsion 4 6 2 7 82.10075 0.00000 + 68 Torsion 5 1 2 6 55.06481 0.00001 + 69 Torsion 5 1 2 7 -66.46872 0.00001 + 70 Torsion 5 1 4 6 -121.80036 -0.00001 + 71 Torsion 5 1 6 8 104.38001 0.00001 + 72 Torsion 5 4 1 6 121.80036 0.00001 + 73 Torsion 5 4 1 7 66.63817 0.00000 + 74 Torsion 5 4 6 8 101.76953 0.00002 + 75 Torsion 6 1 2 7 -121.53353 0.00000 + 76 Torsion 6 2 1 7 121.53353 -0.00000 + 77 Torsion 6 4 1 7 -55.16219 -0.00000 + 78 Torsion 7 1 6 8 -167.32701 -0.00000 + 79 Torsion 7 2 6 8 -103.21235 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 209.9 - Time prior to 1st pass: 209.9 + Time after variat. SCF: 174.1 + Time prior to 1st pass: 174.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343142059 -5.19D+01 4.59D-05 1.97D-06 175.0 + 2.62D-05 2.01D-06 + d= 0,ls=0.0,diis 2 -31.9343152176 -1.01D-06 2.35D-05 1.95D-08 175.9 + 4.17D-06 1.23D-08 + d= 0,ls=0.0,diis 3 -31.9343151928 2.48D-08 1.53D-05 3.10D-08 176.8 + 2.73D-06 1.84D-08 + d= 0,ls=0.0,diis 4 -31.9343152430 -5.02D-08 2.27D-06 8.32D-10 177.7 + 4.74D-07 4.89D-10 + d= 0,ls=0.0,diis 5 -31.9343152444 -1.41D-09 3.82D-07 3.57D-11 178.6 + 9.10D-08 2.26D-11 - Total DFT energy = -31.934164984166 - One electron energy = -78.874520675636 - Coulomb energy = 35.348672907900 - Exchange-Corr. energy = -8.392153186525 - Nuclear repulsion energy = 19.983835970095 + Total DFT energy = -31.934315244420 + One electron energy = -78.887190986908 + Coulomb energy = 35.354635812536 + Exchange-Corr. energy = -8.392686757261 + Nuclear repulsion energy = 19.990926687214 - Numeric. integr. density = 14.999994565392 + Numeric. integr. density = 14.999992760208 - Total iterative time = 4.9s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.1D-06 hess= 2.6D-07 energy= -31.934315 mode=accept + new step= 1.00 predicted energy= -31.934315 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10176675 0.93432764 1.42207520 + 2 h 1.0000 -1.36275433 0.14870538 0.46321136 + 3 h 1.0000 -0.82580841 -3.18810720 -0.62491427 + 4 h 1.0000 1.35663684 -0.20677437 0.51663416 + 5 li 3.0000 2.10909833 1.02981146 -0.66242502 + 6 li 3.0000 -0.15457038 -1.26009062 0.04322920 + 7 li 3.0000 -1.72091140 1.52746233 -0.74288395 + 8 h 1.0000 -0.06588444 -3.32131270 -0.55247739 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9909266872 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2047321008 0.2400774892 -0.0331833059 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934315244420 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6504,44 +4681,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.716570 0.000001 -0.000103 0.000194 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.192311 1.765623 2.687332 -0.000095 0.000034 0.000007 + 2 h -2.575232 0.281012 0.875343 0.000081 -0.000086 0.000062 + 3 h -1.560552 -6.024649 -1.180917 0.000120 -0.000030 0.000029 + 4 h 2.563672 -0.390747 0.976297 -0.000057 -0.000095 -0.000005 + 5 li 3.985618 1.946061 -1.251802 0.000038 0.000065 -0.000010 + 6 li -0.292096 -2.381226 0.081691 0.000038 0.000113 -0.000138 + 7 li -3.252051 2.886485 -1.403847 0.000038 0.000010 0.000011 + 8 h -0.124504 -6.276371 -1.044031 -0.000163 -0.000013 0.000042 + + no constraints, skipping 0.000000000000000E+000 - atom: 1 xyz: 3(-) wall time: 218.1 date: Fri Apr 8 13:03:42 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -31.93431524 -8.6D-07 0.00013 0.00002 0.00501 0.01612 181.1 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91871 -0.00003 + 2 Stretch 1 4 1.92266 -0.00000 + 3 Stretch 1 5 2.89545 0.00002 + 4 Stretch 1 6 2.60430 -0.00001 + 5 Stretch 1 7 2.89154 -0.00003 + 6 Stretch 2 6 1.90284 -0.00004 + 7 Stretch 2 7 1.86652 0.00001 + 8 Stretch 3 8 0.77490 -0.00013 + 9 Stretch 4 5 1.86696 0.00004 + 10 Stretch 4 6 1.90193 -0.00001 + 11 Stretch 6 8 2.14741 0.00002 + 12 Bend 1 2 6 85.91751 0.00002 + 13 Bend 1 2 7 99.60934 -0.00001 + 14 Bend 1 4 5 99.63429 -0.00001 + 15 Bend 1 4 6 85.83186 -0.00000 + 16 Bend 1 5 4 40.89415 -0.00001 + 17 Bend 1 6 8 162.10133 -0.00001 + 18 Bend 1 6 2 47.29675 -0.00001 + 19 Bend 1 6 4 47.41815 0.00000 + 20 Bend 1 7 2 40.86271 -0.00000 + 21 Bend 2 1 4 91.13563 -0.00001 + 22 Bend 2 1 5 100.53805 -0.00000 + 23 Bend 2 1 6 46.78574 -0.00001 + 24 Bend 2 1 7 39.52795 0.00001 + 25 Bend 2 6 8 142.94902 0.00001 + 26 Bend 2 6 4 92.26589 -0.00000 + 27 Bend 3 8 6 79.65533 0.00000 + 28 Bend 4 1 5 39.47156 0.00001 + 29 Bend 4 1 6 46.74999 -0.00000 + 30 Bend 4 1 7 100.40230 -0.00001 + 31 Bend 4 6 8 124.59841 -0.00001 + 32 Bend 5 1 6 73.43291 0.00001 + 33 Bend 5 1 7 83.75478 -0.00001 + 34 Bend 5 4 6 121.99662 0.00001 + 35 Bend 6 1 7 73.40463 -0.00000 + 36 Bend 6 2 7 121.74272 -0.00000 + 37 Torsion 1 2 6 8 157.92735 -0.00002 + 38 Torsion 1 2 6 4 -16.66568 0.00000 + 39 Torsion 1 4 6 8 -159.41273 0.00001 + 40 Torsion 1 4 6 2 16.63225 -0.00001 + 41 Torsion 1 5 4 6 91.09612 -0.00000 + 42 Torsion 1 6 8 3 124.68529 -0.00001 + 43 Torsion 1 6 2 7 98.77969 -0.00000 + 44 Torsion 1 6 4 5 -98.76197 0.00001 + 45 Torsion 1 7 2 6 -91.13645 -0.00002 + 46 Torsion 2 1 4 5 105.28872 0.00001 + 47 Torsion 2 1 4 6 -16.48081 0.00001 + 48 Torsion 2 1 5 4 -78.80295 0.00002 + 49 Torsion 2 1 6 8 -132.54762 0.00001 + 50 Torsion 2 1 6 4 157.09611 0.00000 + 51 Torsion 2 6 8 3 8.65245 0.00001 + 52 Torsion 2 6 1 4 -157.09611 -0.00000 + 53 Torsion 2 6 1 5 -122.77305 0.00000 + 54 Torsion 2 6 1 7 -34.47899 -0.00001 + 55 Torsion 2 6 4 5 -82.12972 0.00000 + 56 Torsion 2 7 1 4 78.99973 -0.00001 + 57 Torsion 2 7 1 5 114.94145 0.00000 + 58 Torsion 2 7 1 6 40.40906 -0.00001 + 59 Torsion 3 8 6 4 -177.91567 -0.00001 + 60 Torsion 4 1 2 6 16.47087 -0.00000 + 61 Torsion 4 1 2 7 -105.05384 -0.00000 + 62 Torsion 4 1 6 8 70.35628 0.00000 + 63 Torsion 4 5 1 6 -40.24530 0.00001 + 64 Torsion 4 5 1 7 -114.74728 0.00001 + 65 Torsion 4 6 1 5 34.32306 0.00001 + 66 Torsion 4 6 1 7 122.61712 -0.00001 + 67 Torsion 4 6 2 7 82.11401 0.00000 + 68 Torsion 5 1 2 6 55.05897 0.00000 + 69 Torsion 5 1 2 7 -66.46574 0.00001 + 70 Torsion 5 1 4 6 -121.76952 -0.00001 + 71 Torsion 5 1 6 8 104.67933 0.00001 + 72 Torsion 5 4 1 6 121.76952 0.00001 + 73 Torsion 5 4 1 7 66.61510 0.00000 + 74 Torsion 5 4 6 8 101.82531 0.00002 + 75 Torsion 6 1 2 7 -121.52471 0.00000 + 76 Torsion 6 2 1 7 121.52471 -0.00000 + 77 Torsion 6 4 1 7 -55.15443 -0.00000 + 78 Torsion 7 1 6 8 -167.02660 -0.00000 + 79 Torsion 7 2 6 8 -103.29297 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 218.3 - Time prior to 1st pass: 218.3 + Time after variat. SCF: 181.2 + Time prior to 1st pass: 181.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343152378 -5.19D+01 3.90D-05 1.28D-06 182.3 + 2.53D-05 1.33D-06 + d= 0,ls=0.0,diis 2 -31.9343159612 -7.23D-07 2.18D-05 1.71D-08 183.2 + 3.80D-06 1.07D-08 + d= 0,ls=0.0,diis 3 -31.9343159451 1.61D-08 1.35D-05 2.40D-08 184.1 + 2.48D-06 1.46D-08 + d= 0,ls=0.0,diis 4 -31.9343159827 -3.76D-08 2.33D-06 8.38D-10 185.0 + 4.75D-07 4.83D-10 + d= 0,ls=0.0,diis 5 -31.9343159841 -1.41D-09 4.74D-07 4.75D-11 185.9 + 9.81D-08 2.89D-11 - Total DFT energy = -31.934165155647 - One electron energy = -78.908570371716 - Coulomb energy = 35.365748247986 - Exchange-Corr. energy = -8.392837350082 - Nuclear repulsion energy = 20.001494318165 + Total DFT energy = -31.934315984098 + One electron energy = -78.892188305076 + Coulomb energy = 35.357022979244 + Exchange-Corr. energy = -8.392626918324 + Nuclear repulsion energy = 19.993476260058 - Numeric. integr. density = 14.999995677071 + Numeric. integr. density = 14.999993286663 - Total iterative time = 4.0s + Total iterative time = 4.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-9.7D-07 hess= 2.3D-07 energy= -31.934316 mode=accept + new step= 1.00 predicted energy= -31.934316 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10236203 0.93508450 1.42199231 + 2 h 1.0000 -1.36268644 0.14774553 0.46436114 + 3 h 1.0000 -0.82524940 -3.18304528 -0.63186276 + 4 h 1.0000 1.35740577 -0.20635848 0.51756113 + 5 li 3.0000 2.10832323 1.02818208 -0.66398646 + 6 li 3.0000 -0.15384344 -1.26082335 0.04601435 + 7 li 3.0000 -1.72172444 1.52457149 -0.74363769 + 8 h 1.0000 -0.06701434 -3.32133456 -0.54799274 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9934762601 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2037270446 0.2230847122 -0.0317203253 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934315984098 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6551,44 +4907,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.696570 -0.000000 0.000094 -0.000171 - 2 h -2.594347 0.045749 0.994550 0.000000 0.000000 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.193436 1.767053 2.687176 -0.000079 0.000027 0.000014 + 2 h -2.575104 0.279199 0.877515 0.000063 -0.000093 0.000049 + 3 h -1.559495 -6.015083 -1.194047 -0.000128 0.000045 0.000007 + 4 h 2.565125 -0.389961 0.978049 -0.000038 -0.000078 -0.000013 + 5 li 3.984153 1.942982 -1.254752 0.000028 0.000050 -0.000000 + 6 li -0.290722 -2.382611 0.086955 0.000030 0.000091 -0.000134 + 7 li -3.253587 2.881022 -1.405271 0.000033 0.000010 0.000007 + 8 h -0.126639 -6.276412 -1.035556 0.000091 -0.000053 0.000071 + + no constraints, skipping 0.000000000000000E+000 - atom: 2 xyz: 1(+) wall time: 225.2 date: Fri Apr 8 13:03:49 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -31.93431598 -7.4D-07 0.00013 0.00002 0.00430 0.01312 188.5 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91920 -0.00002 + 2 Stretch 1 4 1.92250 -0.00000 + 3 Stretch 1 5 2.89549 0.00001 + 4 Stretch 1 6 2.60403 -0.00001 + 5 Stretch 1 7 2.89219 -0.00002 + 6 Stretch 2 6 1.90273 -0.00004 + 7 Stretch 2 7 1.86650 0.00001 + 8 Stretch 3 8 0.77529 0.00013 + 9 Stretch 4 5 1.86655 0.00003 + 10 Stretch 4 6 1.90214 -0.00001 + 11 Stretch 6 8 2.14618 -0.00002 + 12 Bend 1 2 6 85.89557 0.00002 + 13 Bend 1 2 7 99.62272 -0.00001 + 14 Bend 1 4 5 99.65608 -0.00000 + 15 Bend 1 4 6 85.81935 -0.00000 + 16 Bend 1 5 4 40.88619 -0.00000 + 17 Bend 1 6 8 162.15332 -0.00001 + 18 Bend 1 6 2 47.31747 -0.00000 + 19 Bend 1 6 4 47.41855 0.00000 + 20 Bend 1 7 2 40.86237 -0.00000 + 21 Bend 2 1 4 91.14743 -0.00001 + 22 Bend 2 1 5 100.51935 -0.00000 + 23 Bend 2 1 6 46.78697 -0.00001 + 24 Bend 2 1 7 39.51491 0.00001 + 25 Bend 2 6 8 142.87257 0.00000 + 26 Bend 2 6 4 92.28510 0.00000 + 27 Bend 3 8 6 79.57916 -0.00002 + 28 Bend 4 1 5 39.45774 0.00001 + 29 Bend 4 1 6 46.76210 -0.00000 + 30 Bend 4 1 7 100.39771 -0.00001 + 31 Bend 4 6 8 124.65958 -0.00001 + 32 Bend 5 1 6 73.41731 0.00001 + 33 Bend 5 1 7 83.73893 -0.00001 + 34 Bend 5 4 6 121.96197 0.00001 + 35 Bend 6 1 7 73.39106 -0.00000 + 36 Bend 6 2 7 121.73469 -0.00000 + 37 Torsion 1 2 6 8 157.98725 -0.00002 + 38 Torsion 1 2 6 4 -16.66946 0.00000 + 39 Torsion 1 4 6 8 -159.44006 0.00001 + 40 Torsion 1 4 6 2 16.64162 -0.00000 + 41 Torsion 1 5 4 6 91.08856 -0.00001 + 42 Torsion 1 6 8 3 125.52574 -0.00001 + 43 Torsion 1 6 2 7 98.78173 -0.00000 + 44 Torsion 1 6 4 5 -98.77911 0.00001 + 45 Torsion 1 7 2 6 -91.11719 -0.00001 + 46 Torsion 2 1 4 5 105.24824 0.00001 + 47 Torsion 2 1 4 6 -16.48462 0.00001 + 48 Torsion 2 1 5 4 -78.84010 0.00002 + 49 Torsion 2 1 6 8 -132.42270 0.00001 + 50 Torsion 2 1 6 4 157.09125 0.00000 + 51 Torsion 2 6 8 3 9.55931 0.00001 + 52 Torsion 2 6 1 4 -157.09125 -0.00000 + 53 Torsion 2 6 1 5 -122.76099 -0.00000 + 54 Torsion 2 6 1 7 -34.47566 -0.00001 + 55 Torsion 2 6 4 5 -82.13749 0.00000 + 56 Torsion 2 7 1 4 79.01925 -0.00001 + 57 Torsion 2 7 1 5 114.94032 0.00000 + 58 Torsion 2 7 1 6 40.41938 -0.00001 + 59 Torsion 3 8 6 4 -176.93606 -0.00001 + 60 Torsion 4 1 2 6 16.47771 -0.00000 + 61 Torsion 4 1 2 7 -105.03573 -0.00000 + 62 Torsion 4 1 6 8 70.48604 0.00001 + 63 Torsion 4 5 1 6 -40.27810 0.00001 + 64 Torsion 4 5 1 7 -114.77082 0.00001 + 65 Torsion 4 6 1 5 34.33026 0.00000 + 66 Torsion 4 6 1 7 122.61559 -0.00001 + 67 Torsion 4 6 2 7 82.11227 -0.00000 + 68 Torsion 5 1 2 6 55.05846 0.00000 + 69 Torsion 5 1 2 7 -66.45498 0.00000 + 70 Torsion 5 1 4 6 -121.73286 -0.00001 + 71 Torsion 5 1 6 8 104.81631 0.00001 + 72 Torsion 5 4 1 6 121.73286 0.00001 + 73 Torsion 5 4 1 7 66.58404 0.00000 + 74 Torsion 5 4 6 8 101.78083 0.00002 + 75 Torsion 6 1 2 7 -121.51344 0.00000 + 76 Torsion 6 2 1 7 121.51344 -0.00000 + 77 Torsion 6 4 1 7 -55.14881 -0.00000 + 78 Torsion 7 1 6 8 -166.89836 -0.00000 + 79 Torsion 7 2 6 8 -103.23102 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 225.4 - Time prior to 1st pass: 225.4 + Time after variat. SCF: 188.5 + Time prior to 1st pass: 188.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343164395 -5.19D+01 3.14D-05 5.21D-07 189.5 + 2.19D-05 5.71D-07 + d= 0,ls=0.0,diis 2 -31.9343168196 -3.80D-07 2.01D-05 1.53D-08 190.4 + 3.34D-06 9.29D-09 + d= 0,ls=0.0,diis 3 -31.9343168100 9.66D-09 1.15D-05 1.87D-08 191.3 + 2.22D-06 1.20D-08 + d= 0,ls=0.0,diis 4 -31.9343168382 -2.82D-08 2.09D-06 6.52D-10 192.1 + 4.20D-07 3.60D-10 + d= 0,ls=0.0,diis 5 -31.9343168393 -1.09D-09 4.83D-07 4.18D-11 193.0 + 8.93D-08 2.59D-11 - Total DFT energy = -31.934164567620 - One electron energy = -78.899227911804 - Coulomb energy = 35.361444733035 - Exchange-Corr. energy = -8.392679763054 - Nuclear repulsion energy = 19.996298374203 + Total DFT energy = -31.934316839310 + One electron energy = -78.895808110432 + Coulomb energy = 35.358720017034 + Exchange-Corr. energy = -8.392585421886 + Nuclear repulsion energy = 19.995356675975 - Numeric. integr. density = 14.999995430807 + Numeric. integr. density = 14.999993833755 - Total iterative time = 3.6s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.0D-06 hess= 1.5D-07 energy= -31.934317 mode=accept + new step= 1.00 predicted energy= -31.934317 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10290287 0.93609012 1.42197311 + 2 h 1.0000 -1.36281646 0.14714375 0.46532519 + 3 h 1.0000 -0.82491585 -3.17944167 -0.63624780 + 4 h 1.0000 1.35815966 -0.20586190 0.51881924 + 5 li 3.0000 2.10751635 1.02621571 -0.66538592 + 6 li 3.0000 -0.15328068 -1.26140219 0.04917096 + 7 li 3.0000 -1.72234662 1.52204365 -0.74467258 + 8 h 1.0000 -0.06764630 -3.32076555 -0.54653291 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9953566760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2024970096 0.2077120755 -0.0290631357 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934316839310 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6598,44 +5133,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000092 0.000018 -0.000015 - 2 h -2.584347 0.045749 0.994550 0.000285 0.000044 0.000052 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194458 1.768954 2.687140 -0.000059 0.000018 0.000024 + 2 h -2.575350 0.278061 0.879337 0.000035 -0.000097 0.000029 + 3 h -1.558865 -6.008274 -1.202334 -0.000291 0.000095 -0.000012 + 4 h 2.566550 -0.389023 0.980426 -0.000009 -0.000054 -0.000026 + 5 li 3.982628 1.939266 -1.257397 0.000013 0.000029 0.000013 + 6 li -0.289658 -2.383704 0.092920 0.000026 0.000081 -0.000124 + 7 li -3.254763 2.876245 -1.407227 0.000028 0.000011 0.000003 + 8 h -0.127833 -6.275337 -1.032797 0.000258 -0.000082 0.000093 + + no constraints, skipping 0.000000000000000E+000 - atom: 2 xyz: 1(-) wall time: 231.6 date: Fri Apr 8 13:03:56 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -31.93431684 -8.6D-07 0.00030 0.00004 0.00311 0.00827 195.6 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91988 -0.00001 + 2 Stretch 1 4 1.92235 -0.00000 + 3 Stretch 1 5 2.89546 0.00001 + 4 Stretch 1 6 2.60369 -0.00002 + 5 Stretch 1 7 2.89296 -0.00001 + 6 Stretch 2 6 1.90267 -0.00004 + 7 Stretch 2 7 1.86647 0.00001 + 8 Stretch 3 8 0.77555 0.00030 + 9 Stretch 4 5 1.86598 0.00001 + 10 Stretch 4 6 1.90242 -0.00001 + 11 Stretch 6 8 2.14550 -0.00004 + 12 Bend 1 2 6 85.86405 0.00001 + 13 Bend 1 2 7 99.63553 -0.00001 + 14 Bend 1 4 5 99.68054 -0.00000 + 15 Bend 1 4 6 85.80212 -0.00001 + 16 Bend 1 5 4 40.87903 -0.00000 + 17 Bend 1 6 8 162.28348 -0.00001 + 18 Bend 1 6 2 47.34524 0.00000 + 19 Bend 1 6 4 47.42020 0.00000 + 20 Bend 1 7 2 40.86480 0.00000 + 21 Bend 2 1 4 91.16310 -0.00001 + 22 Bend 2 1 5 100.49374 -0.00000 + 23 Bend 2 1 6 46.79071 -0.00002 + 24 Bend 2 1 7 39.49967 0.00001 + 25 Bend 2 6 8 142.81411 -0.00000 + 26 Bend 2 6 4 92.31036 0.00001 + 27 Bend 3 8 6 79.52758 -0.00004 + 28 Bend 4 1 5 39.44043 0.00000 + 29 Bend 4 1 6 46.77769 0.00000 + 30 Bend 4 1 7 100.39536 -0.00001 + 31 Bend 4 6 8 124.70836 -0.00001 + 32 Bend 5 1 6 73.39868 0.00001 + 33 Bend 5 1 7 83.71876 -0.00001 + 34 Bend 5 4 6 121.92025 0.00000 + 35 Bend 6 1 7 73.38066 -0.00001 + 36 Bend 6 2 7 121.73475 -0.00000 + 37 Torsion 1 2 6 8 158.21438 -0.00001 + 38 Torsion 1 2 6 4 -16.68003 0.00000 + 39 Torsion 1 4 6 8 -159.58913 0.00001 + 40 Torsion 1 4 6 2 16.65938 -0.00000 + 41 Torsion 1 5 4 6 91.07575 -0.00001 + 42 Torsion 1 6 8 3 126.12401 -0.00001 + 43 Torsion 1 6 2 7 98.77743 -0.00000 + 44 Torsion 1 6 4 5 -98.79634 0.00001 + 45 Torsion 1 7 2 6 -91.08767 -0.00001 + 46 Torsion 2 1 4 5 105.19287 0.00001 + 47 Torsion 2 1 4 6 -16.49546 0.00001 + 48 Torsion 2 1 5 4 -78.89089 0.00001 + 49 Torsion 2 1 6 8 -132.51231 0.00001 + 50 Torsion 2 1 6 4 157.07740 0.00000 + 51 Torsion 2 6 8 3 9.88498 0.00001 + 52 Torsion 2 6 1 4 -157.07740 -0.00000 + 53 Torsion 2 6 1 5 -122.73892 -0.00000 + 54 Torsion 2 6 1 7 -34.46703 -0.00001 + 55 Torsion 2 6 4 5 -82.13695 0.00000 + 56 Torsion 2 7 1 4 79.04130 -0.00001 + 57 Torsion 2 7 1 5 114.93485 -0.00000 + 58 Torsion 2 7 1 6 40.42741 -0.00001 + 59 Torsion 3 8 6 4 -176.32463 -0.00001 + 60 Torsion 4 1 2 6 16.49183 -0.00000 + 61 Torsion 4 1 2 7 -105.01703 0.00000 + 62 Torsion 4 1 6 8 70.41029 0.00001 + 63 Torsion 4 5 1 6 -40.31856 0.00000 + 64 Torsion 4 5 1 7 -114.80663 0.00001 + 65 Torsion 4 6 1 5 34.33848 0.00000 + 66 Torsion 4 6 1 7 122.61037 -0.00001 + 67 Torsion 4 6 2 7 82.09739 -0.00000 + 68 Torsion 5 1 2 6 55.06403 -0.00000 + 69 Torsion 5 1 2 7 -66.44483 0.00000 + 70 Torsion 5 1 4 6 -121.68833 -0.00000 + 71 Torsion 5 1 6 8 104.74877 0.00001 + 72 Torsion 5 4 1 6 121.68833 0.00000 + 73 Torsion 5 4 1 7 66.53979 0.00000 + 74 Torsion 5 4 6 8 101.61454 0.00002 + 75 Torsion 6 1 2 7 -121.50886 0.00000 + 76 Torsion 6 2 1 7 121.50886 -0.00000 + 77 Torsion 6 4 1 7 -55.14854 -0.00000 + 78 Torsion 7 1 6 8 -166.97934 0.00000 + 79 Torsion 7 2 6 8 -103.00819 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 231.8 - Time prior to 1st pass: 231.8 + Time after variat. SCF: 195.7 + Time prior to 1st pass: 195.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343176156 -5.19D+01 6.21D-05 1.06D-06 196.7 + 4.49D-05 1.29D-06 + d= 0,ls=0.0,diis 2 -31.9343187420 -1.13D-06 3.83D-05 6.69D-08 197.6 + 6.43D-06 4.05D-08 + d= 0,ls=0.0,diis 3 -31.9343187295 1.25D-08 2.00D-05 6.22D-08 198.5 + 4.13D-06 4.11D-08 + d= 0,ls=0.0,diis 4 -31.9343188212 -9.16D-08 4.24D-06 2.55D-09 199.4 + 7.75D-07 1.21D-09 + d= 0,ls=0.0,diis 5 -31.9343188255 -4.33D-09 1.05D-06 1.47D-10 200.3 + 1.69D-07 8.96D-11 - Total DFT energy = -31.934164529337 - One electron energy = -78.883865178105 - Coulomb energy = 35.352975821883 - Exchange-Corr. energy = -8.392310282554 - Nuclear repulsion energy = 19.989035109438 + Total DFT energy = -31.934318825514 + One electron energy = -78.901201659143 + Coulomb energy = 35.361192368204 + Exchange-Corr. energy = -8.392537609082 + Nuclear repulsion energy = 19.998228074507 - Numeric. integr. density = 14.999994803180 + Numeric. integr. density = 14.999994959200 - Total iterative time = 4.8s + Total iterative time = 4.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.6D-06 hess= 6.2D-07 energy= -31.934319 mode=accept + new step= 1.00 predicted energy= -31.934319 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10377749 0.93851451 1.42203193 + 2 h 1.0000 -1.36343265 0.14649985 0.46678059 + 3 h 1.0000 -0.82507701 -3.17492478 -0.63901832 + 4 h 1.0000 1.35965895 -0.20475923 0.52206351 + 5 li 3.0000 2.10586010 1.02159150 -0.66777714 + 6 li 3.0000 -0.15234231 -1.26239084 0.05624415 + 7 li 3.0000 -1.72317805 1.51750263 -0.74744632 + 8 h 1.0000 -0.06769355 -3.31801172 -0.55042911 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9982280745 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1999470450 0.1784988021 -0.0216288216 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934318825514 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6645,44 +5359,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000092 -0.000026 0.000037 - 2 h -2.604347 0.045749 0.994550 -0.000288 -0.000051 -0.000052 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.196111 1.773535 2.687251 -0.000011 -0.000006 0.000047 + 2 h -2.576514 0.276845 0.882087 -0.000036 -0.000102 -0.000020 + 3 h -1.559169 -5.999738 -1.207570 -0.000485 0.000153 -0.000034 + 4 h 2.569383 -0.386939 0.986557 0.000064 0.000007 -0.000057 + 5 li 3.979499 1.930528 -1.261916 -0.000027 -0.000025 0.000048 + 6 li -0.287885 -2.385573 0.106286 0.000025 0.000075 -0.000090 + 7 li -3.256334 2.867664 -1.412469 0.000014 0.000015 -0.000005 + 8 h -0.127922 -6.270133 -1.040160 0.000456 -0.000117 0.000111 + + no constraints, skipping 0.000000000000000E+000 - atom: 2 xyz: 2(+) wall time: 239.5 date: Fri Apr 8 13:04:04 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -31.93431883 -2.0D-06 0.00050 0.00006 0.00526 0.01334 202.9 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92159 0.00002 + 2 Stretch 1 4 1.92204 0.00000 + 3 Stretch 1 5 2.89526 -0.00002 + 4 Stretch 1 6 2.60287 -0.00001 + 5 Stretch 1 7 2.89476 0.00001 + 6 Stretch 2 6 1.90270 -0.00003 + 7 Stretch 2 7 1.86639 0.00001 + 8 Stretch 3 8 0.77586 0.00050 + 9 Stretch 4 5 1.86453 -0.00003 + 10 Stretch 4 6 1.90308 0.00001 + 11 Stretch 6 8 2.14495 -0.00006 + 12 Bend 1 2 6 85.78235 -0.00000 + 13 Bend 1 2 7 99.66085 -0.00000 + 14 Bend 1 4 5 99.73386 0.00001 + 15 Bend 1 4 6 85.75888 -0.00001 + 16 Bend 1 5 4 40.86672 0.00000 + 17 Bend 1 6 8 162.72342 -0.00001 + 18 Bend 1 6 2 47.41349 0.00002 + 19 Bend 1 6 4 47.42644 0.00001 + 20 Bend 1 7 2 40.87432 0.00001 + 21 Bend 2 1 4 91.20168 -0.00001 + 22 Bend 2 1 5 100.42789 -0.00000 + 23 Bend 2 1 6 46.80416 -0.00001 + 24 Bend 2 1 7 39.46483 -0.00000 + 25 Bend 2 6 8 142.72902 -0.00001 + 26 Bend 2 6 4 92.37174 0.00002 + 27 Bend 3 8 6 79.45697 -0.00005 + 28 Bend 4 1 5 39.39942 -0.00001 + 29 Bend 4 1 6 46.81467 0.00001 + 30 Bend 4 1 7 100.39515 -0.00001 + 31 Bend 4 6 8 124.78365 -0.00001 + 32 Bend 5 1 6 73.35501 -0.00000 + 33 Bend 5 1 7 83.66913 -0.00000 + 34 Bend 5 4 6 121.82296 0.00000 + 35 Bend 6 1 7 73.36752 -0.00001 + 36 Bend 6 2 7 121.75220 -0.00000 + 37 Torsion 1 2 6 8 159.04441 -0.00001 + 38 Torsion 1 2 6 4 -16.71593 -0.00000 + 39 Torsion 1 4 6 8 -160.16288 0.00001 + 40 Torsion 1 4 6 2 16.71235 0.00001 + 41 Torsion 1 5 4 6 91.03979 -0.00001 + 42 Torsion 1 6 8 3 126.76274 -0.00001 + 43 Torsion 1 6 2 7 98.75736 -0.00001 + 44 Torsion 1 6 4 5 -98.83031 0.00000 + 45 Torsion 1 7 2 6 -91.00938 0.00001 + 46 Torsion 2 1 4 5 105.05142 0.00000 + 47 Torsion 2 1 4 6 -16.53246 0.00000 + 48 Torsion 2 1 5 4 -79.02037 0.00001 + 49 Torsion 2 1 6 8 -133.17415 0.00001 + 50 Torsion 2 1 6 4 157.03023 -0.00000 + 51 Torsion 2 6 8 3 9.21654 0.00000 + 52 Torsion 2 6 1 4 -157.03023 0.00000 + 53 Torsion 2 6 1 5 -122.67297 -0.00001 + 54 Torsion 2 6 1 7 -34.43837 -0.00000 + 55 Torsion 2 6 4 5 -82.11796 0.00001 + 56 Torsion 2 7 1 4 79.08970 0.00000 + 57 Torsion 2 7 1 5 114.91475 -0.00001 + 58 Torsion 2 7 1 6 40.43862 -0.00001 + 59 Torsion 3 8 6 4 -175.94337 -0.00000 + 60 Torsion 4 1 2 6 16.53540 0.00000 + 61 Torsion 4 1 2 7 -104.97901 0.00001 + 62 Torsion 4 1 6 8 69.79561 0.00001 + 63 Torsion 4 5 1 6 -40.41387 -0.00001 + 64 Torsion 4 5 1 7 -114.90346 0.00000 + 65 Torsion 4 6 1 5 34.35726 -0.00001 + 66 Torsion 4 6 1 7 122.59186 -0.00000 + 67 Torsion 4 6 2 7 82.04143 -0.00001 + 68 Torsion 5 1 2 6 55.08860 -0.00001 + 69 Torsion 5 1 2 7 -66.42580 -0.00001 + 70 Torsion 5 1 4 6 -121.58388 0.00000 + 71 Torsion 5 1 6 8 104.15288 0.00000 + 72 Torsion 5 4 1 6 121.58388 -0.00000 + 73 Torsion 5 4 1 7 66.42403 0.00000 + 74 Torsion 5 4 6 8 101.00681 0.00001 + 75 Torsion 6 1 2 7 -121.51440 0.00000 + 76 Torsion 6 2 1 7 121.51440 -0.00000 + 77 Torsion 6 4 1 7 -55.15985 0.00000 + 78 Torsion 7 1 6 8 -167.61253 0.00001 + 79 Torsion 7 2 6 8 -102.19824 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 239.7 - Time prior to 1st pass: 239.7 + Time after variat. SCF: 203.0 + Time prior to 1st pass: 203.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343185038 -5.19D+01 8.98D-05 3.77D-06 204.0 + 5.46D-05 4.01D-06 + d= 0,ls=0.0,diis 2 -31.9343209224 -2.42D-06 4.00D-05 7.88D-08 204.9 + 7.21D-06 4.79D-08 + d= 0,ls=0.0,diis 3 -31.9343208928 2.96D-08 2.22D-05 8.23D-08 205.8 + 4.38D-06 5.23D-08 + d= 0,ls=0.0,diis 4 -31.9343210127 -1.20D-07 5.43D-06 3.68D-09 206.7 + 8.48D-07 1.43D-09 + d= 0,ls=0.0,diis 5 -31.9343210192 -6.53D-09 1.34D-06 2.11D-10 207.5 + 1.99D-07 9.77D-11 - Total DFT energy = -31.934164783390 - One electron energy = -78.889646817396 - Coulomb energy = 35.356378082459 - Exchange-Corr. energy = -8.392434630472 - Nuclear repulsion energy = 19.991538582019 + Total DFT energy = -31.934321019187 + One electron energy = -78.903563721338 + Coulomb energy = 35.362167305961 + Exchange-Corr. energy = -8.392541717936 + Nuclear repulsion energy = 19.999617114126 - Numeric. integr. density = 14.999995169364 + Numeric. integr. density = 14.999996029902 - Total iterative time = 3.9s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.9D-06 hess= 7.5D-07 energy= -31.934321 mode=accept + new step= 1.00 predicted energy= -31.934321 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10419312 0.94128838 1.42219541 + 2 h 1.0000 -1.36430602 0.14660451 0.46746107 + 3 h 1.0000 -0.82651407 -3.17468923 -0.63296848 + 4 h 1.0000 1.36099836 -0.20357446 0.52602382 + 5 li 3.0000 2.10439428 1.01671097 -0.66929758 + 6 li 3.0000 -0.15158119 -1.26310129 0.06362953 + 7 li 3.0000 -1.72331826 1.51392240 -0.75099460 + 8 h 1.0000 -0.06629326 -3.31313937 -0.56359987 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9996171141 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1983246279 0.1543204167 -0.0122552653 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934321019187 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6692,44 +5585,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000046 -0.000065 0.000032 - 2 h -2.594347 0.055749 0.994550 0.000045 0.000243 0.000046 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.196896 1.778777 2.687560 0.000038 -0.000032 0.000073 + 2 h -2.578165 0.277042 0.883373 -0.000116 -0.000097 -0.000075 + 3 h -1.561885 -5.999293 -1.196137 -0.000474 0.000142 -0.000023 + 4 h 2.571914 -0.384700 0.994041 0.000147 0.000072 -0.000093 + 5 li 3.976729 1.921305 -1.264789 -0.000071 -0.000086 0.000087 + 6 li -0.286447 -2.386915 0.120242 0.000034 0.000090 -0.000045 + 7 li -3.256599 2.860899 -1.419174 -0.000001 0.000022 -0.000011 + 8 h -0.125276 -6.260926 -1.065049 0.000444 -0.000111 0.000087 + + no constraints, skipping 0.000000000000000E+000 - atom: 2 xyz: 2(-) wall time: 246.8 date: Fri Apr 8 13:04:11 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -31.93432102 -2.2D-06 0.00049 0.00006 0.00747 0.02490 210.1 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92342 0.00005 + 2 Stretch 1 4 1.92182 0.00001 + 3 Stretch 1 5 2.89497 -0.00004 + 4 Stretch 1 6 2.60201 -0.00001 + 5 Stretch 1 7 2.89663 0.00004 + 6 Stretch 2 6 1.90291 -0.00002 + 7 Stretch 2 7 1.86630 0.00000 + 8 Stretch 3 8 0.77583 0.00049 + 9 Stretch 4 5 1.86294 -0.00008 + 10 Stretch 4 6 1.90376 0.00002 + 11 Stretch 6 8 2.14554 -0.00005 + 12 Bend 1 2 6 85.69003 -0.00002 + 13 Bend 1 2 7 99.68548 -0.00000 + 14 Bend 1 4 5 99.78488 0.00001 + 15 Bend 1 4 6 85.71104 -0.00002 + 16 Bend 1 5 4 40.85838 0.00001 + 17 Bend 1 6 8 163.37684 -0.00001 + 18 Bend 1 6 2 47.48612 0.00003 + 19 Bend 1 6 4 47.43601 0.00001 + 20 Bend 1 7 2 40.88583 0.00001 + 21 Bend 2 1 4 91.24333 0.00000 + 22 Bend 2 1 5 100.35020 -0.00001 + 23 Bend 2 1 6 46.82385 -0.00001 + 24 Bend 2 1 7 39.42869 -0.00001 + 25 Bend 2 6 8 142.67560 -0.00002 + 26 Bend 2 6 4 92.43626 0.00003 + 27 Bend 3 8 6 79.43663 -0.00005 + 28 Bend 4 1 5 39.35674 -0.00003 + 29 Bend 4 1 6 46.85295 0.00001 + 30 Bend 4 1 7 100.39945 -0.00001 + 31 Bend 4 6 8 124.83347 -0.00001 + 32 Bend 5 1 6 73.30826 -0.00001 + 33 Bend 5 1 7 83.61188 0.00001 + 34 Bend 5 4 6 121.71961 -0.00000 + 35 Bend 6 1 7 73.36594 -0.00002 + 36 Bend 6 2 7 121.78897 0.00000 + 37 Torsion 1 2 6 8 160.31978 -0.00000 + 38 Torsion 1 2 6 4 -16.76679 -0.00001 + 39 Torsion 1 4 6 8 -161.06766 0.00001 + 40 Torsion 1 4 6 2 16.78065 0.00001 + 41 Torsion 1 5 4 6 90.99569 -0.00002 + 42 Torsion 1 6 8 3 126.55111 -0.00001 + 43 Torsion 1 6 2 7 98.73028 -0.00001 + 44 Torsion 1 6 4 5 -98.85874 -0.00000 + 45 Torsion 1 7 2 6 -90.92149 0.00002 + 46 Torsion 2 1 4 5 104.88738 -0.00001 + 47 Torsion 2 1 4 6 -16.58508 -0.00000 + 48 Torsion 2 1 5 4 -79.16948 -0.00000 + 49 Torsion 2 1 6 8 -134.45734 0.00001 + 50 Torsion 2 1 6 4 156.96333 -0.00001 + 51 Torsion 2 6 8 3 6.74759 -0.00000 + 52 Torsion 2 6 1 4 -156.96333 0.00001 + 53 Torsion 2 6 1 5 -122.58530 -0.00001 + 54 Torsion 2 6 1 7 -34.39873 0.00000 + 55 Torsion 2 6 4 5 -82.07810 0.00001 + 56 Torsion 2 7 1 4 79.13688 0.00001 + 57 Torsion 2 7 1 5 114.88583 -0.00002 + 58 Torsion 2 7 1 6 40.44249 -0.00000 + 59 Torsion 3 8 6 4 -176.79937 0.00000 + 60 Torsion 4 1 2 6 16.59321 0.00001 + 61 Torsion 4 1 2 7 -104.94468 0.00001 + 62 Torsion 4 1 6 8 68.57933 0.00001 + 63 Torsion 4 5 1 6 -40.51474 -0.00002 + 64 Torsion 4 5 1 7 -115.02022 0.00000 + 65 Torsion 4 6 1 5 34.37802 -0.00002 + 66 Torsion 4 6 1 7 122.56460 -0.00000 + 67 Torsion 4 6 2 7 81.96349 -0.00002 + 68 Torsion 5 1 2 6 55.12859 -0.00002 + 69 Torsion 5 1 2 7 -66.40931 -0.00002 + 70 Torsion 5 1 4 6 -121.47246 0.00001 + 71 Torsion 5 1 6 8 102.95736 -0.00000 + 72 Torsion 5 4 1 6 121.47246 -0.00001 + 73 Torsion 5 4 1 7 66.28712 -0.00000 + 74 Torsion 5 4 6 8 100.07360 0.00001 + 75 Torsion 6 1 2 7 -121.53789 0.00000 + 76 Torsion 6 2 1 7 121.53789 -0.00000 + 77 Torsion 6 4 1 7 -55.18534 0.00001 + 78 Torsion 7 1 6 8 -168.85607 0.00001 + 79 Torsion 7 2 6 8 -100.94995 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 247.0 - Time prior to 1st pass: 247.0 + Time after variat. SCF: 210.2 + Time prior to 1st pass: 210.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343179035 -5.19D+01 1.18D-04 9.65D-06 211.2 + 6.02D-05 9.80D-06 + d= 0,ls=0.0,diis 2 -31.9343227810 -4.88D-06 3.11D-05 6.16D-08 212.1 + 6.46D-06 3.92D-08 + d= 0,ls=0.0,diis 3 -31.9343227630 1.80D-08 1.97D-05 5.77D-08 213.0 + 3.53D-06 3.20D-08 + d= 0,ls=0.0,diis 4 -31.9343228492 -8.62D-08 5.92D-06 4.28D-09 213.9 + 7.66D-07 1.54D-09 + d= 0,ls=0.0,diis 5 -31.9343228574 -8.14D-09 1.14D-06 1.56D-10 214.7 + 1.72D-07 5.29D-11 - Total DFT energy = -31.934164718444 - One electron energy = -78.893445498261 - Coulomb energy = 35.358043354174 - Exchange-Corr. energy = -8.392556237450 - Nuclear repulsion energy = 19.993793663093 + Total DFT energy = -31.934322857354 + One electron energy = -78.901938054998 + Coulomb energy = 35.361257727497 + Exchange-Corr. energy = -8.392605164442 + Nuclear repulsion energy = 19.998962634589 - Numeric. integr. density = 14.999995043427 + Numeric. integr. density = 14.999996731399 - Total iterative time = 4.3s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.7D-06 hess= 8.2D-07 energy= -31.934323 mode=accept + new step= 1.00 predicted energy= -31.934323 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10386067 0.94361749 1.42239136 + 2 h 1.0000 -1.36503268 0.14755072 0.46712691 + 3 h 1.0000 -0.82843400 -3.17972677 -0.61830159 + 4 h 1.0000 1.36157816 -0.20276065 0.52956285 + 5 li 3.0000 2.10371423 1.01325081 -0.66931131 + 6 li 3.0000 -0.15129013 -1.26332926 0.06898296 + 7 li 3.0000 -1.72252990 1.51247863 -0.75437171 + 8 h 1.0000 -0.06429337 -3.30705905 -0.58363017 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9989626346 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1985775024 0.1437273786 -0.0040971658 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934322857354 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6739,44 +5811,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000046 0.000055 -0.000009 - 2 h -2.594347 0.035749 0.994550 -0.000049 -0.000250 -0.000048 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.196268 1.783178 2.687930 0.000066 -0.000052 0.000091 + 2 h -2.579538 0.278830 0.882742 -0.000169 -0.000084 -0.000115 + 3 h -1.565513 -6.008812 -1.168421 -0.000235 0.000063 0.000006 + 4 h 2.573010 -0.383162 1.000729 0.000203 0.000113 -0.000116 + 5 li 3.975443 1.914766 -1.264815 -0.000103 -0.000127 0.000111 + 6 li -0.285897 -2.387346 0.130359 0.000050 0.000122 -0.000002 + 7 li -3.255110 2.858170 -1.425556 -0.000012 0.000030 -0.000014 + 8 h -0.121497 -6.249435 -1.102901 0.000200 -0.000066 0.000038 + + no constraints, skipping 0.000000000000000E+000 - atom: 2 xyz: 3(+) wall time: 254.1 date: Fri Apr 8 13:04:18 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -31.93432286 -1.8D-06 0.00024 0.00004 0.01065 0.03785 217.4 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92455 0.00006 + 2 Stretch 1 4 1.92176 0.00001 + 3 Stretch 1 5 2.89473 -0.00005 + 4 Stretch 1 6 2.60143 -0.00001 + 5 Stretch 1 7 2.89786 0.00005 + 6 Stretch 2 6 1.90323 -0.00001 + 7 Stretch 2 7 1.86625 0.00000 + 8 Stretch 3 8 0.77545 0.00024 + 9 Stretch 4 5 1.86192 -0.00011 + 10 Stretch 4 6 1.90413 0.00003 + 11 Stretch 6 8 2.14716 -0.00001 + 12 Bend 1 2 6 85.62573 -0.00003 + 13 Bend 1 2 7 99.70393 0.00000 + 14 Bend 1 4 5 99.81200 0.00002 + 15 Bend 1 4 6 85.67864 -0.00003 + 16 Bend 1 5 4 40.85689 0.00002 + 17 Bend 1 6 8 164.08020 -0.00001 + 18 Bend 1 6 2 47.53169 0.00004 + 19 Bend 1 6 4 47.44548 0.00001 + 20 Bend 1 7 2 40.89129 0.00001 + 21 Bend 2 1 4 91.26997 0.00001 + 22 Bend 2 1 5 100.28700 -0.00001 + 23 Bend 2 1 6 46.84259 -0.00001 + 24 Bend 2 1 7 39.40478 -0.00001 + 25 Bend 2 6 8 142.65727 -0.00003 + 26 Bend 2 6 4 92.47538 0.00004 + 27 Bend 3 8 6 79.47699 -0.00002 + 28 Bend 4 1 5 39.33111 -0.00004 + 29 Bend 4 1 6 46.87588 0.00002 + 30 Bend 4 1 7 100.40444 -0.00000 + 31 Bend 4 6 8 124.85350 -0.00001 + 32 Bend 5 1 6 73.27589 -0.00002 + 33 Bend 5 1 7 83.56441 0.00001 + 34 Bend 5 4 6 121.64807 -0.00001 + 35 Bend 6 1 7 73.37681 -0.00002 + 36 Bend 6 2 7 121.83101 0.00000 + 37 Torsion 1 2 6 8 161.71885 -0.00000 + 38 Torsion 1 2 6 4 -16.81505 -0.00001 + 39 Torsion 1 4 6 8 -162.07739 0.00001 + 40 Torsion 1 4 6 2 16.83895 0.00002 + 41 Torsion 1 5 4 6 90.96086 -0.00002 + 42 Torsion 1 6 8 3 125.40361 -0.00001 + 43 Torsion 1 6 2 7 98.71317 -0.00001 + 44 Torsion 1 6 4 5 -98.86932 -0.00000 + 45 Torsion 1 7 2 6 -90.86403 0.00003 + 46 Torsion 2 1 4 5 104.76013 -0.00002 + 47 Torsion 2 1 4 6 -16.63512 -0.00001 + 48 Torsion 2 1 5 4 -79.28292 -0.00001 + 49 Torsion 2 1 6 8 -136.07730 0.00000 + 50 Torsion 2 1 6 4 156.89963 -0.00001 + 51 Torsion 2 6 8 3 2.92354 -0.00001 + 52 Torsion 2 6 1 4 -156.89963 0.00001 + 53 Torsion 2 6 1 5 -122.50405 -0.00001 + 54 Torsion 2 6 1 7 -34.36271 0.00001 + 55 Torsion 2 6 4 5 -82.03037 0.00001 + 56 Torsion 2 7 1 4 79.16391 0.00001 + 57 Torsion 2 7 1 5 114.85981 -0.00002 + 58 Torsion 2 7 1 6 40.43740 0.00000 + 59 Torsion 3 8 6 4 -178.86147 0.00000 + 60 Torsion 4 1 2 6 16.64444 0.00001 + 61 Torsion 4 1 2 7 -104.92650 0.00001 + 62 Torsion 4 1 6 8 67.02307 0.00001 + 63 Torsion 4 5 1 6 -40.58181 -0.00002 + 64 Torsion 4 5 1 7 -115.11304 -0.00000 + 65 Torsion 4 6 1 5 34.39557 -0.00002 + 66 Torsion 4 6 1 7 122.53692 -0.00000 + 67 Torsion 4 6 2 7 81.89811 -0.00002 + 68 Torsion 5 1 2 6 55.17258 -0.00002 + 69 Torsion 5 1 2 7 -66.39837 -0.00002 + 70 Torsion 5 1 4 6 -121.39525 0.00001 + 71 Torsion 5 1 6 8 101.41865 -0.00001 + 72 Torsion 5 4 1 6 121.39525 -0.00001 + 73 Torsion 5 4 1 7 66.17849 -0.00000 + 74 Torsion 5 4 6 8 99.05329 0.00001 + 75 Torsion 6 1 2 7 -121.57095 0.00000 + 76 Torsion 6 2 1 7 121.57095 -0.00000 + 77 Torsion 6 4 1 7 -55.21676 0.00001 + 78 Torsion 7 1 6 8 -170.44001 0.00001 + 79 Torsion 7 2 6 8 -99.56799 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 254.2 - Time prior to 1st pass: 254.2 + Time after variat. SCF: 217.4 + Time prior to 1st pass: 217.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343217529 -5.19D+01 7.24D-05 4.32D-06 218.4 + 3.59D-05 4.38D-06 + d= 0,ls=0.0,diis 2 -31.9343238624 -2.11D-06 1.52D-05 1.57D-08 219.3 + 3.49D-06 1.05D-08 + d= 0,ls=0.0,diis 3 -31.9343238637 -1.26D-09 1.04D-05 1.03D-08 220.2 + 1.72D-06 4.66D-09 + d= 0,ls=0.0,diis 4 -31.9343238786 -1.49D-08 3.40D-06 1.62D-09 221.1 + 4.81D-07 5.90D-10 + d= 0,ls=0.0,diis 5 -31.9343238818 -3.20D-09 4.01D-07 3.27D-11 222.0 + 8.38D-08 1.79D-11 - Total DFT energy = -31.934165112119 - One electron energy = -78.888894667363 - Coulomb energy = 35.355846770320 - Exchange-Corr. energy = -8.392403708521 - Nuclear repulsion energy = 19.991286493445 + Total DFT energy = -31.934323881845 + One electron energy = -78.898706667160 + Coulomb energy = 35.359679332329 + Exchange-Corr. energy = -8.392674856872 + Nuclear repulsion energy = 19.997378309857 - Numeric. integr. density = 14.999995606774 + Numeric. integr. density = 14.999996999005 - Total iterative time = 3.9s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.4D-06 hess= 3.9D-07 energy= -31.934324 mode=accept + new step= 1.00 predicted energy= -31.934324 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10342908 0.94505741 1.42240976 + 2 h 1.0000 -1.36509737 0.14862628 0.46698698 + 3 h 1.0000 -0.82925436 -3.18473881 -0.60800109 + 4 h 1.0000 1.36133726 -0.20243423 0.53145732 + 5 li 3.0000 2.10378459 1.01207776 -0.66891672 + 6 li 3.0000 -0.15140492 -1.26328424 0.07133244 + 7 li 3.0000 -1.72175138 1.51228681 -0.75615122 + 8 h 1.0000 -0.06346992 -3.30356907 -0.59666819 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9973783099 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1997207818 0.1441811982 -0.0003820912 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934323881845 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6786,44 +6037,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000036 0.000004 -0.000049 - 2 h -2.594347 0.045749 1.004550 0.000050 0.000042 0.000174 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.195453 1.785900 2.687965 0.000067 -0.000057 0.000093 + 2 h -2.579660 0.280863 0.882477 -0.000170 -0.000071 -0.000119 + 3 h -1.567064 -6.018284 -1.148955 0.000033 -0.000013 0.000012 + 4 h 2.572554 -0.382545 1.004309 0.000202 0.000113 -0.000111 + 5 li 3.975576 1.912550 -1.264069 -0.000105 -0.000127 0.000107 + 6 li -0.286114 -2.387261 0.134799 0.000062 0.000146 0.000017 + 7 li -3.253638 2.857808 -1.428919 -0.000015 0.000034 -0.000014 + 8 h -0.119941 -6.242840 -1.127539 -0.000074 -0.000024 0.000017 + + no constraints, skipping 0.000000000000000E+000 - atom: 2 xyz: 3(-) wall time: 261.1 date: Fri Apr 8 13:04:25 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -31.93432388 -1.0D-06 0.00011 0.00002 0.00704 0.02462 224.6 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92450 0.00006 + 2 Stretch 1 4 1.92168 0.00001 + 3 Stretch 1 5 2.89475 -0.00005 + 4 Stretch 1 6 2.60137 -0.00001 + 5 Stretch 1 7 2.89813 0.00006 + 6 Stretch 2 6 1.90344 -0.00000 + 7 Stretch 2 7 1.86624 0.00000 + 8 Stretch 3 8 0.77503 -0.00004 + 9 Stretch 4 5 1.86203 -0.00011 + 10 Stretch 4 6 1.90408 0.00003 + 11 Stretch 6 8 2.14866 0.00002 + 12 Bend 1 2 6 85.61886 -0.00003 + 13 Bend 1 2 7 99.71887 0.00001 + 14 Bend 1 4 5 99.81161 0.00002 + 15 Bend 1 4 6 85.67997 -0.00002 + 16 Bend 1 5 4 40.85462 0.00002 + 17 Bend 1 6 8 164.48455 -0.00001 + 18 Bend 1 6 2 47.53088 0.00003 + 19 Bend 1 6 4 47.44437 0.00001 + 20 Bend 1 7 2 40.88317 0.00001 + 21 Bend 2 1 4 91.27262 0.00001 + 22 Bend 2 1 5 100.26607 -0.00001 + 23 Bend 2 1 6 46.85025 -0.00000 + 24 Bend 2 1 7 39.39796 -0.00001 + 25 Bend 2 6 8 142.66226 -0.00003 + 26 Bend 2 6 4 92.46896 0.00004 + 27 Bend 3 8 6 79.54395 0.00000 + 28 Bend 4 1 5 39.33377 -0.00004 + 29 Bend 4 1 6 46.87566 0.00002 + 30 Bend 4 1 7 100.40463 -0.00000 + 31 Bend 4 6 8 124.86605 -0.00001 + 32 Bend 5 1 6 73.26927 -0.00002 + 33 Bend 5 1 7 83.54546 0.00001 + 34 Bend 5 4 6 121.62766 -0.00001 + 35 Bend 6 1 7 73.38374 -0.00001 + 36 Bend 6 2 7 121.84567 0.00001 + 37 Torsion 1 2 6 8 162.52049 -0.00000 + 38 Torsion 1 2 6 4 -16.82987 -0.00001 + 39 Torsion 1 4 6 8 -162.66590 0.00001 + 40 Torsion 1 4 6 2 16.85388 0.00002 + 41 Torsion 1 5 4 6 90.95847 -0.00002 + 42 Torsion 1 6 8 3 124.52641 -0.00001 + 43 Torsion 1 6 2 7 98.72678 -0.00001 + 44 Torsion 1 6 4 5 -98.86928 -0.00000 + 45 Torsion 1 7 2 6 -90.86781 0.00003 + 46 Torsion 2 1 4 5 104.72241 -0.00002 + 47 Torsion 2 1 4 6 -16.65232 -0.00001 + 48 Torsion 2 1 5 4 -79.31505 -0.00001 + 49 Torsion 2 1 6 8 -137.07565 0.00000 + 50 Torsion 2 1 6 4 156.87816 -0.00001 + 51 Torsion 2 6 8 3 0.44812 -0.00001 + 52 Torsion 2 6 1 4 -156.87816 0.00001 + 53 Torsion 2 6 1 5 -122.47043 -0.00001 + 54 Torsion 2 6 1 7 -34.34972 0.00001 + 55 Torsion 2 6 4 5 -82.01540 0.00001 + 56 Torsion 2 7 1 4 79.16512 0.00001 + 57 Torsion 2 7 1 5 114.85494 -0.00002 + 58 Torsion 2 7 1 6 40.43441 0.00000 + 59 Torsion 3 8 6 4 179.65707 0.00000 + 60 Torsion 4 1 2 6 16.65945 0.00001 + 61 Torsion 4 1 2 7 -104.92555 0.00001 + 62 Torsion 4 1 6 8 66.04620 0.00001 + 63 Torsion 4 5 1 6 -40.59406 -0.00002 + 64 Torsion 4 5 1 7 -115.13807 -0.00001 + 65 Torsion 4 6 1 5 34.40773 -0.00002 + 66 Torsion 4 6 1 7 122.52844 -0.00000 + 67 Torsion 4 6 2 7 81.89691 -0.00002 + 68 Torsion 5 1 2 6 55.19504 -0.00002 + 69 Torsion 5 1 2 7 -66.38995 -0.00002 + 70 Torsion 5 1 4 6 -121.37474 0.00001 + 71 Torsion 5 1 6 8 100.45392 -0.00001 + 72 Torsion 5 4 1 6 121.37474 -0.00001 + 73 Torsion 5 4 1 7 66.14716 -0.00000 + 74 Torsion 5 4 6 8 98.46482 0.00001 + 75 Torsion 6 1 2 7 -121.58499 -0.00000 + 76 Torsion 6 2 1 7 121.58499 0.00000 + 77 Torsion 6 4 1 7 -55.22758 0.00001 + 78 Torsion 7 1 6 8 -171.42537 0.00001 + 79 Torsion 7 2 6 8 -98.75274 -0.00002 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 261.2 - Time prior to 1st pass: 261.2 + Time after variat. SCF: 224.7 + Time prior to 1st pass: 224.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343238869 -5.19D+01 5.11D-05 2.02D-06 225.7 + 2.80D-05 2.08D-06 + d= 0,ls=0.0,diis 2 -31.9343249188 -1.03D-06 1.89D-05 1.49D-08 226.6 + 3.69D-06 9.49D-09 + d= 0,ls=0.0,diis 3 -31.9343249099 8.82D-09 1.21D-05 1.72D-08 227.5 + 2.29D-06 1.03D-08 + d= 0,ls=0.0,diis 4 -31.9343249369 -2.69D-08 2.32D-06 8.95D-10 228.4 + 4.93D-07 5.09D-10 + d= 0,ls=0.0,diis 5 -31.9343249383 -1.46D-09 4.01D-07 4.86D-11 229.3 + 1.04D-07 3.52D-11 - Total DFT energy = -31.934165101301 - One electron energy = -78.894179182448 - Coulomb energy = 35.358564426954 - Exchange-Corr. energy = -8.392586319576 - Nuclear repulsion energy = 19.994035973770 + Total DFT energy = -31.934324938346 + One electron energy = -78.895945228241 + Coulomb energy = 35.358392087670 + Exchange-Corr. energy = -8.392737094032 + Nuclear repulsion energy = 19.995965296257 - Numeric. integr. density = 14.999994642052 + Numeric. integr. density = 14.999997278867 - Total iterative time = 4.1s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.3D-06 hess= 2.8D-07 energy= -31.934325 mode=accept + new step= 1.00 predicted energy= -31.934325 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10310602 0.94670907 1.42219120 + 2 h 1.0000 -1.36465103 0.14965213 0.46761126 + 3 h 1.0000 -0.82972895 -3.18827113 -0.60173935 + 4 h 1.0000 1.36078829 -0.20214397 0.53324265 + 5 li 3.0000 2.10406294 1.01130829 -0.66895766 + 6 li 3.0000 -0.15142020 -1.26348875 0.07367511 + 7 li 3.0000 -1.72125544 1.51134719 -0.75765629 + 8 h 1.0000 -0.06332866 -3.30109091 -0.60591763 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9959652963 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2013684504 0.1431911923 0.0018028137 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934324938346 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6833,44 +6263,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000036 -0.000014 0.000072 - 2 h -2.594347 0.045749 0.984550 -0.000055 -0.000051 -0.000175 - 3 h -0.055571 5.922488 -1.947428 0.000000 0.000000 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194842 1.789021 2.687552 0.000056 -0.000058 0.000084 + 2 h -2.578817 0.282802 0.883657 -0.000142 -0.000053 -0.000106 + 3 h -1.567960 -6.024959 -1.137122 0.000264 -0.000074 0.000004 + 4 h 2.571517 -0.381997 1.007682 0.000165 0.000094 -0.000086 + 5 li 3.976102 1.911096 -1.264147 -0.000090 -0.000105 0.000085 + 6 li -0.286143 -2.387648 0.139226 0.000074 0.000154 0.000022 + 7 li -3.252701 2.856032 -1.431763 -0.000016 0.000032 -0.000015 + 8 h -0.119674 -6.238157 -1.145018 -0.000311 0.000010 0.000011 + + no constraints, skipping 0.000000000000000E+000 - atom: 3 xyz: 1(+) wall time: 268.5 date: Fri Apr 8 13:04:33 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -31.93432494 -1.1D-06 0.00027 0.00004 0.00490 0.01747 231.9 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92376 0.00005 + 2 Stretch 1 4 1.92142 0.00001 + 3 Stretch 1 5 2.89498 -0.00005 + 4 Stretch 1 6 2.60159 -0.00001 + 5 Stretch 1 7 2.89808 0.00005 + 6 Stretch 2 6 1.90370 -0.00000 + 7 Stretch 2 7 1.86619 0.00001 + 8 Stretch 3 8 0.77467 -0.00027 + 9 Stretch 4 5 1.86285 -0.00009 + 10 Stretch 4 6 1.90379 0.00002 + 11 Stretch 6 8 2.14975 0.00005 + 12 Bend 1 2 6 85.64133 -0.00003 + 13 Bend 1 2 7 99.74508 0.00001 + 14 Bend 1 4 5 99.80301 0.00001 + 15 Bend 1 4 6 85.70400 -0.00002 + 16 Bend 1 5 4 40.84516 0.00002 + 17 Bend 1 6 8 164.81622 -0.00001 + 18 Bend 1 6 2 47.50327 0.00003 + 19 Bend 1 6 4 47.43260 0.00001 + 20 Bend 1 7 2 40.86098 0.00001 + 21 Bend 2 1 4 91.26648 0.00001 + 22 Bend 2 1 5 100.26286 -0.00001 + 23 Bend 2 1 6 46.85540 -0.00000 + 24 Bend 2 1 7 39.39395 -0.00001 + 25 Bend 2 6 8 142.66644 -0.00002 + 26 Bend 2 6 4 92.43196 0.00003 + 27 Bend 3 8 6 79.61374 0.00002 + 28 Bend 4 1 5 39.35183 -0.00003 + 29 Bend 4 1 6 46.86340 0.00001 + 30 Bend 4 1 7 100.40182 -0.00000 + 31 Bend 4 6 8 124.90160 -0.00001 + 32 Bend 5 1 6 73.27134 -0.00002 + 33 Bend 5 1 7 83.53690 0.00001 + 34 Bend 5 4 6 121.62047 -0.00001 + 35 Bend 6 1 7 73.38438 -0.00001 + 36 Bend 6 2 7 121.84051 0.00001 + 37 Torsion 1 2 6 8 163.14958 -0.00000 + 38 Torsion 1 2 6 4 -16.82383 -0.00001 + 39 Torsion 1 4 6 8 -163.13690 0.00001 + 40 Torsion 1 4 6 2 16.84344 0.00001 + 41 Torsion 1 5 4 6 90.98038 -0.00002 + 42 Torsion 1 6 8 3 124.05281 -0.00001 + 43 Torsion 1 6 2 7 98.77139 -0.00001 + 44 Torsion 1 6 4 5 -98.87372 -0.00000 + 45 Torsion 1 7 2 6 -90.90998 0.00003 + 46 Torsion 2 1 4 5 104.71959 -0.00002 + 47 Torsion 2 1 4 6 -16.65146 -0.00001 + 48 Torsion 2 1 5 4 -79.31662 -0.00001 + 49 Torsion 2 1 6 8 -137.84102 0.00000 + 50 Torsion 2 1 6 4 156.88140 -0.00001 + 51 Torsion 2 6 8 3 -1.25881 -0.00001 + 52 Torsion 2 6 1 4 -156.88140 0.00001 + 53 Torsion 2 6 1 5 -122.45747 -0.00001 + 54 Torsion 2 6 1 7 -34.34682 0.00001 + 55 Torsion 2 6 4 5 -82.03028 0.00001 + 56 Torsion 2 7 1 4 79.15701 0.00001 + 57 Torsion 2 7 1 5 114.86413 -0.00002 + 58 Torsion 2 7 1 6 40.43907 0.00000 + 59 Torsion 3 8 6 4 178.70880 -0.00000 + 60 Torsion 4 1 2 6 16.65370 0.00001 + 61 Torsion 4 1 2 7 -104.92994 0.00001 + 62 Torsion 4 1 6 8 65.27758 0.00001 + 63 Torsion 4 5 1 6 -40.58561 -0.00002 + 64 Torsion 4 5 1 7 -115.13262 -0.00001 + 65 Torsion 4 6 1 5 34.42393 -0.00002 + 66 Torsion 4 6 1 7 122.53458 -0.00000 + 67 Torsion 4 6 2 7 81.94756 -0.00002 + 68 Torsion 5 1 2 6 55.20697 -0.00002 + 69 Torsion 5 1 2 7 -66.37667 -0.00002 + 70 Torsion 5 1 4 6 -121.37105 0.00001 + 71 Torsion 5 1 6 8 99.70151 -0.00001 + 72 Torsion 5 4 1 6 121.37105 -0.00001 + 73 Torsion 5 4 1 7 66.14959 -0.00000 + 74 Torsion 5 4 6 8 97.98938 0.00001 + 75 Torsion 6 1 2 7 -121.58364 -0.00000 + 76 Torsion 6 2 1 7 121.58364 0.00000 + 77 Torsion 6 4 1 7 -55.22146 0.00000 + 78 Torsion 7 1 6 8 -172.18784 0.00001 + 79 Torsion 7 2 6 8 -98.07903 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 268.7 - Time prior to 1st pass: 268.7 + Time after variat. SCF: 232.0 + Time prior to 1st pass: 232.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343248400 -5.19D+01 7.38D-05 2.78D-06 233.0 + 4.27D-05 2.98D-06 + d= 0,ls=0.0,diis 2 -31.9343264623 -1.62D-06 4.07D-05 5.84D-08 233.9 + 7.09D-06 3.55D-08 + d= 0,ls=0.0,diis 3 -31.9343263985 6.38D-08 2.51D-05 8.76D-08 234.8 + 4.82D-06 5.49D-08 + d= 0,ls=0.0,diis 4 -31.9343265386 -1.40D-07 3.34D-06 2.12D-09 235.7 + 7.34D-07 1.20D-09 + d= 0,ls=0.0,diis 5 -31.9343265421 -3.46D-09 5.27D-07 1.03D-10 236.5 + 1.66D-07 8.03D-11 - Total DFT energy = -31.934165978144 - One electron energy = -78.891528048676 - Coulomb energy = 35.357197844750 - Exchange-Corr. energy = -8.392477526409 - Nuclear repulsion energy = 19.992641752191 + Total DFT energy = -31.934326542085 + One electron energy = -78.895036712608 + Coulomb energy = 35.358075807645 + Exchange-Corr. energy = -8.392788438396 + Nuclear repulsion energy = 19.995422801274 - Numeric. integr. density = 14.999995108979 + Numeric. integr. density = 14.999997889602 - Total iterative time = 2.3s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.1D-06 hess= 5.0D-07 energy= -31.934327 mode=accept + new step= 1.00 predicted energy= -31.934327 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10269254 0.94957978 1.42154079 + 2 h 1.0000 -1.36345062 0.15066509 0.46945016 + 3 h 1.0000 -0.83047538 -3.19058393 -0.59591521 + 4 h 1.0000 1.35990889 -0.20171382 0.53631151 + 5 li 3.0000 2.10453369 1.00988627 -0.66970200 + 6 li 3.0000 -0.15096432 -1.26447276 0.07819827 + 7 li 3.0000 -1.72092061 1.50797144 -0.76023998 + 8 h 1.0000 -0.06375124 -3.29731014 -0.61719424 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9954228013 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2045733918 0.1321889152 0.0038615585 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934326542085 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6880,44 +6489,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000006 -0.000000 - 3 h -0.045571 5.922488 -1.947428 0.000002 -0.000015 -0.000034 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194061 1.794446 2.686323 0.000031 -0.000056 0.000064 + 2 h -2.576548 0.284716 0.887132 -0.000077 -0.000022 -0.000071 + 3 h -1.569371 -6.029329 -1.126116 0.000431 -0.000114 -0.000012 + 4 h 2.569855 -0.381184 1.013482 0.000081 0.000050 -0.000031 + 5 li 3.976992 1.908408 -1.265553 -0.000055 -0.000054 0.000036 + 6 li -0.285281 -2.389507 0.147773 0.000087 0.000135 0.000015 + 7 li -3.252068 2.849653 -1.436645 -0.000016 0.000025 -0.000016 + 8 h -0.120472 -6.231013 -1.166328 -0.000482 0.000035 0.000015 + + no constraints, skipping 0.000000000000000E+000 - atom: 3 xyz: 1(-) wall time: 274.0 date: Fri Apr 8 13:04:38 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -31.93432654 -1.6D-06 0.00044 0.00005 0.00609 0.02129 239.1 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92206 0.00003 + 2 Stretch 1 4 1.92086 0.00000 + 3 Stretch 1 5 2.89557 -0.00003 + 4 Stretch 1 6 2.60210 -0.00001 + 5 Stretch 1 7 2.89785 0.00003 + 6 Stretch 2 6 1.90416 -0.00000 + 7 Stretch 2 7 1.86607 0.00001 + 8 Stretch 3 8 0.77441 -0.00044 + 9 Stretch 4 5 1.86465 -0.00005 + 10 Stretch 4 6 1.90317 0.00000 + 11 Stretch 6 8 2.15026 0.00007 + 12 Bend 1 2 6 85.69715 -0.00002 + 13 Bend 1 2 7 99.80028 0.00001 + 14 Bend 1 4 5 99.78704 0.00001 + 15 Bend 1 4 6 85.75799 -0.00001 + 16 Bend 1 5 4 40.82305 0.00001 + 17 Bend 1 6 8 165.33193 -0.00001 + 18 Bend 1 6 2 47.44044 0.00002 + 19 Bend 1 6 4 47.40640 0.00000 + 20 Bend 1 7 2 40.81299 0.00000 + 21 Bend 2 1 4 91.25178 0.00000 + 22 Bend 2 1 5 100.26858 -0.00001 + 23 Bend 2 1 6 46.86241 0.00000 + 24 Bend 2 1 7 39.38672 -0.00001 + 25 Bend 2 6 8 142.64356 -0.00001 + 26 Bend 2 6 4 92.35206 0.00002 + 27 Bend 3 8 6 79.66904 0.00004 + 28 Bend 4 1 5 39.38991 -0.00001 + 29 Bend 4 1 6 46.83560 0.00000 + 30 Bend 4 1 7 100.39307 0.00000 + 31 Bend 4 6 8 124.99941 -0.00001 + 32 Bend 5 1 6 73.27763 -0.00001 + 33 Bend 5 1 7 83.52855 0.00000 + 34 Bend 5 4 6 121.61308 -0.00001 + 35 Bend 6 1 7 73.37694 -0.00000 + 36 Bend 6 2 7 121.81254 0.00000 + 37 Torsion 1 2 6 8 164.07941 -0.00000 + 38 Torsion 1 2 6 4 -16.79788 -0.00001 + 39 Torsion 1 4 6 8 -163.84249 0.00001 + 40 Torsion 1 4 6 2 16.80733 0.00001 + 41 Torsion 1 5 4 6 91.03332 -0.00001 + 42 Torsion 1 6 8 3 123.79252 -0.00001 + 43 Torsion 1 6 2 7 98.87023 -0.00001 + 44 Torsion 1 6 4 5 -98.88783 -0.00000 + 45 Torsion 1 7 2 6 -91.00578 0.00002 + 46 Torsion 2 1 4 5 104.73588 -0.00001 + 47 Torsion 2 1 4 6 -16.63585 -0.00000 + 48 Torsion 2 1 5 4 -79.30114 -0.00001 + 49 Torsion 2 1 6 8 -138.90584 0.00000 + 50 Torsion 2 1 6 4 156.90634 -0.00001 + 51 Torsion 2 6 8 3 -3.27645 -0.00001 + 52 Torsion 2 6 1 4 -156.90634 0.00001 + 53 Torsion 2 6 1 5 -122.45216 -0.00000 + 54 Torsion 2 6 1 7 -34.35021 0.00001 + 55 Torsion 2 6 4 5 -82.08050 0.00001 + 56 Torsion 2 7 1 4 79.14115 0.00000 + 57 Torsion 2 7 1 5 114.89059 -0.00001 + 58 Torsion 2 7 1 6 40.45639 0.00000 + 59 Torsion 3 8 6 4 177.79363 -0.00000 + 60 Torsion 4 1 2 6 16.62834 0.00001 + 61 Torsion 4 1 2 7 -104.93653 0.00000 + 62 Torsion 4 1 6 8 64.18782 0.00001 + 63 Torsion 4 5 1 6 -40.56133 -0.00001 + 64 Torsion 4 5 1 7 -115.10269 -0.00001 + 65 Torsion 4 6 1 5 34.45418 -0.00001 + 66 Torsion 4 6 1 7 122.55613 0.00000 + 67 Torsion 4 6 2 7 82.07234 -0.00001 + 68 Torsion 5 1 2 6 55.21604 -0.00001 + 69 Torsion 5 1 2 7 -66.34883 -0.00001 + 70 Torsion 5 1 4 6 -121.37173 0.00001 + 71 Torsion 5 1 6 8 98.64200 -0.00000 + 72 Torsion 5 4 1 6 121.37173 -0.00001 + 73 Torsion 5 4 1 7 66.17557 -0.00001 + 74 Torsion 5 4 6 8 97.26967 0.00000 + 75 Torsion 6 1 2 7 -121.56487 -0.00000 + 76 Torsion 6 2 1 7 121.56487 0.00000 + 77 Torsion 6 4 1 7 -55.19616 0.00000 + 78 Torsion 7 1 6 8 -173.25604 0.00001 + 79 Torsion 7 2 6 8 -97.05036 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 274.2 - Time prior to 1st pass: 274.2 + Time after variat. SCF: 239.2 + Time prior to 1st pass: 239.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343265979 -5.19D+01 7.50D-05 1.36D-06 240.2 + 5.01D-05 1.72D-06 + d= 0,ls=0.0,diis 2 -31.9343278456 -1.25D-06 5.33D-05 1.03D-07 241.1 + 8.61D-06 6.05D-08 + d= 0,ls=0.0,diis 3 -31.9343277651 8.04D-08 3.08D-05 1.34D-07 242.0 + 5.95D-06 8.34D-08 + d= 0,ls=0.0,diis 4 -31.9343279841 -2.19D-07 3.76D-06 2.78D-09 242.9 + 7.73D-07 1.46D-09 + d= 0,ls=0.0,diis 5 -31.9343279888 -4.69D-09 4.79D-07 1.13D-10 243.9 + 1.98D-07 9.38D-11 - Total DFT energy = -31.934165976097 - One electron energy = -78.891508915496 - Coulomb energy = 35.357193363948 - Exchange-Corr. energy = -8.392500655288 - Nuclear repulsion energy = 19.992650230739 + Total DFT energy = -31.934327988773 + One electron energy = -78.898398036780 + Coulomb energy = 35.359845633718 + Exchange-Corr. energy = -8.392784057554 + Nuclear repulsion energy = 19.997008471842 - Numeric. integr. density = 14.999995106578 + Numeric. integr. density = 14.999998831297 - Total iterative time = 2.2s + Total iterative time = 4.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.9D-06 hess= 5.0D-07 energy= -31.934328 mode=accept + new step= 1.00 predicted energy= -31.934328 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10256678 0.95298246 1.42059910 + 2 h 1.0000 -1.36180513 0.15071153 0.47236878 + 3 h 1.0000 -0.83162350 -3.18832086 -0.59591911 + 4 h 1.0000 1.35945714 -0.20100052 0.53991206 + 5 li 3.0000 2.10480913 1.00783568 -0.67145030 + 6 li 3.0000 -0.14969754 -1.26618921 0.08441790 + 7 li 3.0000 -1.72127698 1.50183014 -0.76329325 + 8 h 1.0000 -0.06485694 -3.29382729 -0.62418588 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9970084718 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2085799334 0.1076010830 0.0056619626 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934327988773 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6927,44 +6715,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000001 -0.000001 - 3 h -0.065571 5.922488 -1.947428 -0.000002 0.000004 0.000011 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.193823 1.800876 2.684543 0.000006 -0.000055 0.000041 + 2 h -2.573439 0.284803 0.892648 -0.000004 0.000008 -0.000032 + 3 h -1.571541 -6.025053 -1.126124 0.000365 -0.000095 -0.000015 + 4 h 2.569001 -0.379836 1.020286 -0.000011 0.000005 0.000028 + 5 li 3.977513 1.904533 -1.268857 -0.000016 0.000002 -0.000017 + 6 li -0.282887 -2.392751 0.159527 0.000091 0.000090 0.000001 + 7 li -3.252742 2.838047 -1.442415 -0.000017 0.000014 -0.000019 + 8 h -0.122562 -6.224431 -1.179540 -0.000415 0.000032 0.000013 + + no constraints, skipping 0.000000000000000E+000 - atom: 3 xyz: 2(+) wall time: 279.2 date: Fri Apr 8 13:04:43 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -31.93432799 -1.4D-06 0.00038 0.00004 0.00552 0.01322 246.3 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92020 0.00000 + 2 Stretch 1 4 1.92017 -0.00001 + 3 Stretch 1 5 2.89632 -0.00000 + 4 Stretch 1 6 2.60264 -0.00001 + 5 Stretch 1 7 2.89776 0.00002 + 6 Stretch 2 6 1.90455 -0.00000 + 7 Stretch 2 7 1.86591 0.00001 + 8 Stretch 3 8 0.77451 -0.00038 + 9 Stretch 4 5 1.86661 0.00000 + 10 Stretch 4 6 1.90254 -0.00001 + 11 Stretch 6 8 2.14957 0.00006 + 12 Bend 1 2 6 85.76025 -0.00001 + 13 Bend 1 2 7 99.86953 0.00001 + 14 Bend 1 4 5 99.77751 0.00000 + 15 Bend 1 4 6 85.81681 0.00000 + 16 Bend 1 5 4 40.79392 -0.00000 + 17 Bend 1 6 8 165.86229 -0.00000 + 18 Bend 1 6 2 47.37229 0.00001 + 19 Bend 1 6 4 47.37593 -0.00000 + 20 Bend 1 7 2 40.75623 -0.00000 + 21 Bend 2 1 4 91.23787 -0.00000 + 22 Bend 2 1 5 100.27781 -0.00000 + 23 Bend 2 1 6 46.86746 0.00000 + 24 Bend 2 1 7 39.37423 -0.00000 + 25 Bend 2 6 8 142.56314 -0.00000 + 26 Bend 2 6 4 92.26621 0.00000 + 27 Bend 3 8 6 79.65340 0.00003 + 28 Bend 4 1 5 39.42857 0.00000 + 29 Bend 4 1 6 46.80725 -0.00000 + 30 Bend 4 1 7 100.37866 0.00000 + 31 Bend 4 6 8 125.15114 0.00000 + 32 Bend 5 1 6 73.28104 -0.00000 + 33 Bend 5 1 7 83.52032 -0.00000 + 34 Bend 5 4 6 121.59796 -0.00000 + 35 Bend 6 1 7 73.35588 0.00000 + 36 Bend 6 2 7 121.76384 0.00000 + 37 Torsion 1 2 6 8 164.97470 -0.00000 + 38 Torsion 1 2 6 4 -16.75981 -0.00000 + 39 Torsion 1 4 6 8 -164.53066 0.00000 + 40 Torsion 1 4 6 2 16.75880 0.00000 + 41 Torsion 1 5 4 6 91.09455 0.00000 + 42 Torsion 1 6 8 3 124.24954 -0.00000 + 43 Torsion 1 6 2 7 98.98950 0.00000 + 44 Torsion 1 6 4 5 -98.91226 -0.00000 + 45 Torsion 1 7 2 6 -91.11507 0.00001 + 46 Torsion 2 1 4 5 104.75656 -0.00001 + 47 Torsion 2 1 4 6 -16.60888 -0.00000 + 48 Torsion 2 1 5 4 -79.28279 -0.00001 + 49 Torsion 2 1 6 8 -139.81939 0.00000 + 50 Torsion 2 1 6 4 156.94671 -0.00000 + 51 Torsion 2 6 8 3 -4.40451 -0.00000 + 52 Torsion 2 6 1 4 -156.94671 0.00000 + 53 Torsion 2 6 1 5 -122.45830 0.00001 + 54 Torsion 2 6 1 7 -34.36013 0.00000 + 55 Torsion 2 6 4 5 -82.15346 0.00000 + 56 Torsion 2 7 1 4 79.13160 -0.00000 + 57 Torsion 2 7 1 5 114.92659 0.00000 + 58 Torsion 2 7 1 6 40.48580 -0.00000 + 59 Torsion 3 8 6 4 177.71536 -0.00000 + 60 Torsion 4 1 2 6 16.59204 0.00000 + 61 Torsion 4 1 2 7 -104.93464 -0.00000 + 62 Torsion 4 1 6 8 63.23390 0.00000 + 63 Torsion 4 5 1 6 -40.54097 -0.00000 + 64 Torsion 4 5 1 7 -115.06252 -0.00000 + 65 Torsion 4 6 1 5 34.48841 0.00000 + 66 Torsion 4 6 1 7 122.58658 0.00000 + 67 Torsion 4 6 2 7 82.22968 0.00000 + 68 Torsion 5 1 2 6 55.21430 0.00001 + 69 Torsion 5 1 2 7 -66.31238 0.00000 + 70 Torsion 5 1 4 6 -121.36544 0.00000 + 71 Torsion 5 1 6 8 97.72231 0.00001 + 72 Torsion 5 4 1 6 121.36544 -0.00000 + 73 Torsion 5 4 1 7 66.21008 -0.00000 + 74 Torsion 5 4 6 8 96.55708 0.00000 + 75 Torsion 6 1 2 7 -121.52668 -0.00000 + 76 Torsion 6 2 1 7 121.52668 0.00000 + 77 Torsion 6 4 1 7 -55.15536 -0.00000 + 78 Torsion 7 1 6 8 -174.17952 0.00000 + 79 Torsion 7 2 6 8 -96.03581 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 279.3 - Time prior to 1st pass: 279.3 + Time after variat. SCF: 246.4 + Time prior to 1st pass: 246.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343279679 -5.19D+01 4.46D-05 7.73D-07 247.4 + 3.43D-05 9.37D-07 + d= 0,ls=0.0,diis 2 -31.9343286170 -6.49D-07 3.64D-05 4.55D-08 248.3 + 5.77D-06 2.69D-08 + d= 0,ls=0.0,diis 3 -31.9343285755 4.15D-08 2.12D-05 6.29D-08 249.2 + 4.03D-06 3.82D-08 + d= 0,ls=0.0,diis 4 -31.9343286790 -1.03D-07 2.78D-06 1.28D-09 250.1 + 5.10D-07 6.18D-10 + d= 0,ls=0.0,diis 5 -31.9343286811 -2.18D-09 3.87D-07 6.68D-11 251.0 + 1.39D-07 5.21D-11 - Total DFT energy = -31.934163544843 - One electron energy = -78.888254469061 - Coulomb energy = 35.355592804498 - Exchange-Corr. energy = -8.392944399583 - Nuclear repulsion energy = 19.991442519304 + Total DFT energy = -31.934328681139 + One electron energy = -78.903488536743 + Coulomb energy = 35.362377863923 + Exchange-Corr. energy = -8.392734308213 + Nuclear repulsion energy = 19.999516299894 - Numeric. integr. density = 14.999995033873 + Numeric. integr. density = 14.999999493691 - Total iterative time = 3.6s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-9.5D-07 hess= 2.5D-07 energy= -31.934329 mode=accept + new step= 1.00 predicted energy= -31.934329 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10278178 0.95492114 1.41991740 + 2 h 1.0000 -1.36085611 0.14994961 0.47455779 + 3 h 1.0000 -0.83243791 -3.18339669 -0.60082239 + 4 h 1.0000 1.35960868 -0.20050666 0.54185963 + 5 li 3.0000 2.10478440 1.00622482 -0.67305532 + 6 li 3.0000 -0.14861602 -1.26753794 0.08855613 + 7 li 3.0000 -1.72204336 1.49693037 -0.76496001 + 8 h 1.0000 -0.06564849 -3.29256273 -0.62360395 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9995162999 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2104900733 0.0852241950 0.0063602681 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934328681139 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6974,44 +6941,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000004 -0.000010 0.000002 - 3 h -0.055571 5.932488 -1.947428 -0.000009 0.000483 0.001096 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194229 1.804539 2.683255 -0.000003 -0.000055 0.000031 + 2 h -2.571645 0.283364 0.896784 0.000030 0.000020 -0.000013 + 3 h -1.573080 -6.015747 -1.135390 0.000139 -0.000036 -0.000002 + 4 h 2.569288 -0.378903 1.023966 -0.000053 -0.000012 0.000056 + 5 li 3.977466 1.901489 -1.271890 0.000003 0.000026 -0.000041 + 6 li -0.280844 -2.395299 0.167347 0.000085 0.000046 -0.000013 + 7 li -3.254190 2.828788 -1.445565 -0.000018 0.000004 -0.000022 + 8 h -0.124058 -6.222041 -1.178441 -0.000183 0.000008 0.000004 + + no constraints, skipping 0.000000000000000E+000 - atom: 3 xyz: 2(-) wall time: 285.6 date: Fri Apr 8 13:04:50 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -31.93432868 -6.9D-07 0.00014 0.00002 0.00421 0.00935 253.5 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91935 -0.00000 + 2 Stretch 1 4 1.91979 -0.00002 + 3 Stretch 1 5 2.89675 0.00001 + 4 Stretch 1 6 2.60289 -0.00001 + 5 Stretch 1 7 2.89784 0.00001 + 6 Stretch 2 6 1.90468 -0.00001 + 7 Stretch 2 7 1.86580 0.00001 + 8 Stretch 3 8 0.77486 -0.00014 + 9 Stretch 4 5 1.86749 0.00003 + 10 Stretch 4 6 1.90231 -0.00002 + 11 Stretch 6 8 2.14820 0.00002 + 12 Bend 1 2 6 85.79069 -0.00000 + 13 Bend 1 2 7 99.90739 0.00001 + 14 Bend 1 4 5 99.78050 -0.00000 + 15 Bend 1 4 6 85.84398 0.00001 + 16 Bend 1 5 4 40.77632 -0.00001 + 17 Bend 1 6 8 166.10066 0.00000 + 18 Bend 1 6 2 47.34134 0.00000 + 19 Bend 1 6 4 47.35986 -0.00000 + 20 Bend 1 7 2 40.72758 -0.00001 + 21 Bend 2 1 4 91.23429 -0.00000 + 22 Bend 2 1 5 100.28713 -0.00000 + 23 Bend 2 1 6 46.86797 0.00000 + 24 Bend 2 1 7 39.36504 0.00000 + 25 Bend 2 6 8 142.49556 -0.00000 + 26 Bend 2 6 4 92.22787 -0.00000 + 27 Bend 3 8 6 79.58517 0.00001 + 28 Bend 4 1 5 39.44317 0.00001 + 29 Bend 4 1 6 46.79616 -0.00000 + 30 Bend 4 1 7 100.36880 -0.00000 + 31 Bend 4 6 8 125.24869 0.00000 + 32 Bend 5 1 6 73.28014 0.00000 + 33 Bend 5 1 7 83.51973 -0.00001 + 34 Bend 5 4 6 121.58690 -0.00000 + 35 Bend 6 1 7 73.33540 0.00000 + 36 Bend 6 2 7 121.72508 0.00000 + 37 Torsion 1 2 6 8 165.33857 0.00000 + 38 Torsion 1 2 6 4 -16.73261 0.00000 + 39 Torsion 1 4 6 8 -164.81645 0.00000 + 40 Torsion 1 4 6 2 16.72748 0.00000 + 41 Torsion 1 5 4 6 91.12665 0.00001 + 42 Torsion 1 6 8 3 125.06332 -0.00000 + 43 Torsion 1 6 2 7 99.05182 0.00001 + 44 Torsion 1 6 4 5 -98.93213 -0.00000 + 45 Torsion 1 7 2 6 -91.16764 -0.00000 + 46 Torsion 2 1 4 5 104.77164 -0.00000 + 47 Torsion 2 1 4 6 -16.58690 -0.00000 + 48 Torsion 2 1 5 4 -79.27115 -0.00000 + 49 Torsion 2 1 6 8 -140.09685 0.00000 + 50 Torsion 2 1 6 4 156.97823 -0.00000 + 51 Torsion 2 6 8 3 -4.14390 -0.00000 + 52 Torsion 2 6 1 4 -156.97823 0.00000 + 53 Torsion 2 6 1 5 -122.47455 0.00001 + 54 Torsion 2 6 1 7 -34.37080 0.00000 + 55 Torsion 2 6 4 5 -82.20465 -0.00000 + 56 Torsion 2 7 1 4 79.13447 -0.00000 + 57 Torsion 2 7 1 5 114.94982 0.00000 + 58 Torsion 2 7 1 6 40.50910 -0.00000 + 59 Torsion 3 8 6 4 178.39063 -0.00000 + 60 Torsion 4 1 2 6 16.56685 -0.00000 + 61 Torsion 4 1 2 7 -104.92609 -0.00000 + 62 Torsion 4 1 6 8 62.92492 0.00000 + 63 Torsion 4 5 1 6 -40.53588 0.00000 + 64 Torsion 4 5 1 7 -115.03624 -0.00000 + 65 Torsion 4 6 1 5 34.50368 0.00001 + 66 Torsion 4 6 1 7 122.60743 0.00000 + 67 Torsion 4 6 2 7 82.31922 0.00001 + 68 Torsion 5 1 2 6 55.20147 0.00001 + 69 Torsion 5 1 2 7 -66.29147 0.00001 + 70 Torsion 5 1 4 6 -121.35854 0.00000 + 71 Torsion 5 1 6 8 97.42861 0.00001 + 72 Torsion 5 4 1 6 121.35854 -0.00000 + 73 Torsion 5 4 1 7 66.23371 -0.00000 + 74 Torsion 5 4 6 8 96.25142 -0.00000 + 75 Torsion 6 1 2 7 -121.49294 -0.00000 + 76 Torsion 6 2 1 7 121.49294 0.00000 + 77 Torsion 6 4 1 7 -55.12483 -0.00000 + 78 Torsion 7 1 6 8 -174.46765 0.00000 + 79 Torsion 7 2 6 8 -95.60960 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 285.8 - Time prior to 1st pass: 285.8 + Time after variat. SCF: 253.6 + Time prior to 1st pass: 253.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343285908 -5.19D+01 2.30D-05 5.25D-07 254.7 + 1.36D-05 5.42D-07 + d= 0,ls=0.0,diis 2 -31.9343288612 -2.70D-07 1.02D-05 4.02D-09 255.6 + 1.84D-06 2.58D-09 + d= 0,ls=0.0,diis 3 -31.9343288577 3.43D-09 6.56D-06 5.23D-09 256.5 + 1.17D-06 2.85D-09 - Total DFT energy = -31.934163459524 - One electron energy = -78.894818119067 - Coulomb energy = 35.358818899500 - Exchange-Corr. energy = -8.392038628925 - Nuclear repulsion energy = 19.993874388968 + Total DFT energy = -31.934328857722 + One electron energy = -78.905945332398 + Coulomb energy = 35.363577310207 + Exchange-Corr. energy = -8.392699875072 + Nuclear repulsion energy = 20.000739039541 - Numeric. integr. density = 14.999995197884 + Numeric. integr. density = 14.999999669691 - Total iterative time = 3.7s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.5D-07 hess= 7.0D-08 energy= -31.934329 mode=accept + new step= 1.00 predicted energy= -31.934329 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10303683 0.95530932 1.41967906 + 2 h 1.0000 -1.36079966 0.14941754 0.47533410 + 3 h 1.0000 -0.83250068 -3.18034859 -0.60513046 + 4 h 1.0000 1.35986106 -0.20039653 0.54200910 + 5 li 3.0000 2.10472463 1.00556940 -0.67371841 + 6 li 3.0000 -0.14837673 -1.26794193 0.08958420 + 7 li 3.0000 -1.72257535 1.49539345 -0.76506746 + 8 h 1.0000 -0.06579712 -3.29298074 -0.62024085 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0007390395 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2101218663 0.0768786065 0.0064327773 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934328857722 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7021,44 +7163,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000003 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000001 0.000003 -0.000003 - 3 h -0.055571 5.912488 -1.947428 0.000009 -0.000503 -0.001096 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194711 1.805273 2.682804 0.000000 -0.000052 0.000031 + 2 h -2.571538 0.282358 0.898251 0.000027 0.000018 -0.000011 + 3 h -1.573198 -6.009987 -1.143531 -0.000006 0.000002 0.000005 + 4 h 2.569765 -0.378695 1.024249 -0.000050 -0.000008 0.000055 + 5 li 3.977353 1.900251 -1.273143 0.000003 0.000023 -0.000038 + 6 li -0.280391 -2.396063 0.169290 0.000079 0.000027 -0.000020 + 7 li -3.255195 2.825884 -1.445768 -0.000018 0.000001 -0.000023 + 8 h -0.124339 -6.222831 -1.172085 -0.000035 -0.000010 0.000002 + + no constraints, skipping 0.000000000000000E+000 - atom: 3 xyz: 3(+) wall time: 292.2 date: Fri Apr 8 13:04:56 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -31.93432886 -1.8D-07 0.00002 0.00001 0.00260 0.00814 259.0 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91939 -0.00000 + 2 Stretch 1 4 1.91978 -0.00002 + 3 Stretch 1 5 2.89682 0.00000 + 4 Stretch 1 6 2.60292 -0.00001 + 5 Stretch 1 7 2.89787 0.00001 + 6 Stretch 2 6 1.90465 -0.00001 + 7 Stretch 2 7 1.86578 0.00001 + 8 Stretch 3 8 0.77508 0.00000 + 9 Stretch 4 5 1.86740 0.00002 + 10 Stretch 4 6 1.90240 -0.00001 + 11 Stretch 6 8 2.14743 0.00000 + 12 Bend 1 2 6 85.79170 -0.00000 + 13 Bend 1 2 7 99.90862 0.00001 + 14 Bend 1 4 5 99.78748 -0.00000 + 15 Bend 1 4 6 85.84308 0.00001 + 16 Bend 1 5 4 40.77377 -0.00001 + 17 Bend 1 6 8 166.08435 0.00000 + 18 Bend 1 6 2 47.34193 0.00000 + 19 Bend 1 6 4 47.35868 -0.00000 + 20 Bend 1 7 2 40.72773 -0.00001 + 21 Bend 2 1 4 91.23762 -0.00000 + 22 Bend 2 1 5 100.29573 -0.00000 + 23 Bend 2 1 6 46.86637 0.00000 + 24 Bend 2 1 7 39.36365 -0.00000 + 25 Bend 2 6 8 142.48283 -0.00000 + 26 Bend 2 6 4 92.23021 -0.00000 + 27 Bend 3 8 6 79.54179 -0.00000 + 28 Bend 4 1 5 39.43875 0.00001 + 29 Bend 4 1 6 46.79824 -0.00000 + 30 Bend 4 1 7 100.36739 -0.00000 + 31 Bend 4 6 8 125.26066 0.00001 + 32 Bend 5 1 6 73.27885 0.00000 + 33 Bend 5 1 7 83.52691 -0.00001 + 34 Bend 5 4 6 121.58773 -0.00000 + 35 Bend 6 1 7 73.32682 0.00000 + 36 Bend 6 2 7 121.71005 0.00000 + 37 Torsion 1 2 6 8 165.28799 0.00000 + 38 Torsion 1 2 6 4 -16.72256 0.00000 + 39 Torsion 1 4 6 8 -164.78148 0.00000 + 40 Torsion 1 4 6 2 16.71792 0.00000 + 41 Torsion 1 5 4 6 91.13004 0.00001 + 42 Torsion 1 6 8 3 125.59479 -0.00000 + 43 Torsion 1 6 2 7 99.05354 0.00001 + 44 Torsion 1 6 4 5 -98.93978 -0.00000 + 45 Torsion 1 7 2 6 -91.16680 -0.00000 + 46 Torsion 2 1 4 5 104.78257 -0.00000 + 47 Torsion 2 1 4 6 -16.57682 -0.00000 + 48 Torsion 2 1 5 4 -79.26380 -0.00000 + 49 Torsion 2 1 6 8 -139.97643 0.00000 + 50 Torsion 2 1 6 4 156.99201 -0.00000 + 51 Torsion 2 6 8 3 -3.45552 -0.00000 + 52 Torsion 2 6 1 4 -156.99201 0.00000 + 53 Torsion 2 6 1 5 -122.49211 0.00001 + 54 Torsion 2 6 1 7 -34.37772 0.00000 + 55 Torsion 2 6 4 5 -82.22186 -0.00000 + 56 Torsion 2 7 1 4 79.14113 -0.00000 + 57 Torsion 2 7 1 5 114.95557 0.00000 + 58 Torsion 2 7 1 6 40.51791 -0.00000 + 59 Torsion 3 8 6 4 179.00516 -0.00000 + 60 Torsion 4 1 2 6 16.55781 -0.00000 + 61 Torsion 4 1 2 7 -104.92006 -0.00000 + 62 Torsion 4 1 6 8 63.03156 0.00000 + 63 Torsion 4 5 1 6 -40.53745 0.00000 + 64 Torsion 4 5 1 7 -115.02687 -0.00000 + 65 Torsion 4 6 1 5 34.49990 0.00001 + 66 Torsion 4 6 1 7 122.61429 0.00000 + 67 Torsion 4 6 2 7 82.33098 0.00001 + 68 Torsion 5 1 2 6 55.18707 0.00001 + 69 Torsion 5 1 2 7 -66.29079 0.00001 + 70 Torsion 5 1 4 6 -121.35939 0.00000 + 71 Torsion 5 1 6 8 97.53146 0.00001 + 72 Torsion 5 4 1 6 121.35939 -0.00000 + 73 Torsion 5 4 1 7 66.24491 -0.00000 + 74 Torsion 5 4 6 8 96.27874 -0.00000 + 75 Torsion 6 1 2 7 -121.47787 -0.00000 + 76 Torsion 6 2 1 7 121.47787 0.00000 + 77 Torsion 6 4 1 7 -55.11448 0.00000 + 78 Torsion 7 1 6 8 -174.35415 0.00000 + 79 Torsion 7 2 6 8 -95.65847 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 292.4 - Time prior to 1st pass: 292.4 + Time after variat. SCF: 259.1 + Time prior to 1st pass: 259.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343288972 -5.19D+01 1.29D-05 1.23D-07 260.1 + 6.38D-06 1.25D-07 + d= 0,ls=0.0,diis 2 -31.9343289583 -6.11D-08 4.76D-06 1.02D-09 261.1 + 1.21D-06 6.25D-10 + d= 0,ls=0.0,diis 3 -31.9343289570 1.31D-09 3.52D-06 1.68D-09 262.0 + 5.69D-07 9.06D-10 - Total DFT energy = -31.934150658495 - One electron energy = -78.899869361048 - Coulomb energy = 35.361188159843 - Exchange-Corr. energy = -8.393868580306 - Nuclear repulsion energy = 19.998399123015 + Total DFT energy = -31.934328956958 + One electron energy = -78.906718736651 + Coulomb energy = 35.363880209893 + Exchange-Corr. energy = -8.392668255945 + Nuclear repulsion energy = 20.001177825746 - Numeric. integr. density = 14.999994788017 + Numeric. integr. density = 14.999999720419 - Total iterative time = 3.6s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.1D-07 hess= 1.1D-08 energy= -31.934329 mode=accept + new step= 1.00 predicted energy= -31.934329 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10314829 0.95544834 1.41953998 + 2 h 1.0000 -1.36096397 0.14917038 0.47565272 + 3 h 1.0000 -0.83238531 -3.17905851 -0.60712908 + 4 h 1.0000 1.36000875 -0.20040278 0.54182817 + 5 li 3.0000 2.10480222 1.00520036 -0.67390725 + 6 li 3.0000 -0.14845365 -1.26804081 0.08984734 + 7 li 3.0000 -1.72283982 1.49494898 -0.76494288 + 8 h 1.0000 -0.06574355 -3.29324403 -0.61843971 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0011778257 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2095461152 0.0739556569 0.0066587609 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934328956958 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7068,44 +7385,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000006 -0.000011 0.000003 - 3 h -0.055571 5.922488 -1.937428 -0.000022 0.001124 0.003063 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194922 1.805536 2.682542 -0.000001 -0.000052 0.000034 + 2 h -2.571849 0.281891 0.898853 0.000020 0.000015 -0.000012 + 3 h -1.572980 -6.007549 -1.147308 -0.000067 0.000019 0.000007 + 4 h 2.570044 -0.378706 1.023907 -0.000039 -0.000001 0.000046 + 5 li 3.977499 1.899553 -1.273500 0.000002 0.000017 -0.000033 + 6 li -0.280537 -2.396250 0.169787 0.000073 0.000022 -0.000022 + 7 li -3.255695 2.825044 -1.445532 -0.000017 -0.000001 -0.000023 + 8 h -0.124237 -6.223329 -1.168682 0.000029 -0.000018 0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 3 xyz: 3(-) wall time: 298.6 date: Fri Apr 8 13:05:03 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -31.93432896 -9.9D-08 0.00007 0.00001 0.00121 0.00378 264.6 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91954 -0.00000 + 2 Stretch 1 4 1.91991 -0.00002 + 3 Stretch 1 5 2.89683 0.00000 + 4 Stretch 1 6 2.60294 -0.00001 + 5 Stretch 1 7 2.89780 0.00001 + 6 Stretch 2 6 1.90460 -0.00001 + 7 Stretch 2 7 1.86578 0.00001 + 8 Stretch 3 8 0.77518 0.00007 + 9 Stretch 4 5 1.86714 0.00002 + 10 Stretch 4 6 1.90252 -0.00001 + 11 Stretch 6 8 2.14708 -0.00001 + 12 Bend 1 2 6 85.78944 -0.00000 + 13 Bend 1 2 7 99.89972 0.00001 + 14 Bend 1 4 5 99.79207 0.00000 + 15 Bend 1 4 6 85.83662 0.00000 + 16 Bend 1 5 4 40.77638 -0.00001 + 17 Bend 1 6 8 166.05513 0.00000 + 18 Bend 1 6 2 47.34614 0.00000 + 19 Bend 1 6 4 47.36201 -0.00000 + 20 Bend 1 7 2 40.73406 -0.00000 + 21 Bend 2 1 4 91.24053 -0.00000 + 22 Bend 2 1 5 100.30564 -0.00000 + 23 Bend 2 1 6 46.86442 -0.00000 + 24 Bend 2 1 7 39.36622 -0.00000 + 25 Bend 2 6 8 142.48614 -0.00001 + 26 Bend 2 6 4 92.23926 0.00000 + 27 Bend 3 8 6 79.52239 -0.00001 + 28 Bend 4 1 5 39.43155 0.00001 + 29 Bend 4 1 6 46.80136 -0.00000 + 30 Bend 4 1 7 100.36780 -0.00000 + 31 Bend 4 6 8 125.24976 0.00000 + 32 Bend 5 1 6 73.27919 0.00000 + 33 Bend 5 1 7 83.53663 -0.00001 + 34 Bend 5 4 6 121.59638 -0.00000 + 35 Bend 6 1 7 73.32351 -0.00000 + 36 Bend 6 2 7 121.70184 0.00000 + 37 Torsion 1 2 6 8 165.23746 0.00000 + 38 Torsion 1 2 6 4 -16.71752 0.00000 + 39 Torsion 1 4 6 8 -164.74453 0.00000 + 40 Torsion 1 4 6 2 16.71313 0.00000 + 41 Torsion 1 5 4 6 91.12681 0.00001 + 42 Torsion 1 6 8 3 125.85609 -0.00000 + 43 Torsion 1 6 2 7 99.04148 0.00001 + 44 Torsion 1 6 4 5 -98.94144 -0.00000 + 45 Torsion 1 7 2 6 -91.15703 0.00000 + 46 Torsion 2 1 4 5 104.79695 -0.00000 + 47 Torsion 2 1 4 6 -16.57028 -0.00000 + 48 Torsion 2 1 5 4 -79.25294 -0.00000 + 49 Torsion 2 1 6 8 -139.91759 0.00000 + 50 Torsion 2 1 6 4 157.00058 -0.00000 + 51 Torsion 2 6 8 3 -3.09767 -0.00000 + 52 Torsion 2 6 1 4 -157.00058 0.00000 + 53 Torsion 2 6 1 5 -122.51006 0.00001 + 54 Torsion 2 6 1 7 -34.38426 0.00000 + 55 Torsion 2 6 4 5 -82.22831 -0.00000 + 56 Torsion 2 7 1 4 79.14643 -0.00000 + 57 Torsion 2 7 1 5 114.95726 0.00000 + 58 Torsion 2 7 1 6 40.52184 -0.00000 + 59 Torsion 3 8 6 4 179.29465 -0.00000 + 60 Torsion 4 1 2 6 16.55270 -0.00000 + 61 Torsion 4 1 2 7 -104.91629 -0.00000 + 62 Torsion 4 1 6 8 63.08183 0.00000 + 63 Torsion 4 5 1 6 -40.53578 -0.00000 + 64 Torsion 4 5 1 7 -115.01900 -0.00000 + 65 Torsion 4 6 1 5 34.49053 0.00001 + 66 Torsion 4 6 1 7 122.61632 0.00000 + 67 Torsion 4 6 2 7 82.32396 0.00001 + 68 Torsion 5 1 2 6 55.17337 0.00001 + 69 Torsion 5 1 2 7 -66.29562 0.00001 + 70 Torsion 5 1 4 6 -121.36724 0.00000 + 71 Torsion 5 1 6 8 97.57235 0.00001 + 72 Torsion 5 4 1 6 121.36724 -0.00000 + 73 Torsion 5 4 1 7 66.25593 -0.00000 + 74 Torsion 5 4 6 8 96.31403 -0.00000 + 75 Torsion 6 1 2 7 -121.46898 -0.00000 + 76 Torsion 6 2 1 7 121.46898 0.00000 + 77 Torsion 6 4 1 7 -55.11130 0.00000 + 78 Torsion 7 1 6 8 -174.30185 0.00000 + 79 Torsion 7 2 6 8 -95.72106 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 298.8 - Time prior to 1st pass: 298.8 + Time after variat. SCF: 264.7 + Time prior to 1st pass: 264.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343289950 -5.19D+01 2.47D-05 2.88D-07 265.6 + 1.10D-05 3.00D-07 + d= 0,ls=0.0,diis 2 -31.9343291477 -1.53D-07 5.86D-06 2.04D-09 266.5 + 1.46D-06 1.15D-09 + d= 0,ls=0.0,diis 3 -31.9343291467 9.72D-10 4.59D-06 2.05D-09 267.4 + 5.96D-07 6.90D-10 - Total DFT energy = -31.934150995764 - One electron energy = -78.883246631494 - Coulomb energy = 35.353242746375 - Exchange-Corr. energy = -8.391127295009 - Nuclear repulsion energy = 19.986980184364 + Total DFT energy = -31.934329146729 + One electron energy = -78.906858543311 + Coulomb energy = 35.363929220414 + Exchange-Corr. energy = -8.392636409908 + Nuclear repulsion energy = 20.001236586076 - Numeric. integr. density = 14.999995492492 + Numeric. integr. density = 14.999999780894 - Total iterative time = 3.7s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.6D-07 hess= 6.6D-08 energy= -31.934329 mode=accept + new step= 1.00 predicted energy= -31.934329 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10326964 0.95593669 1.41912910 + 2 h 1.0000 -1.36145957 0.14900388 0.47634575 + 3 h 1.0000 -0.83196153 -3.17749221 -0.61022902 + 4 h 1.0000 1.36014965 -0.20048698 0.54131010 + 5 li 3.0000 2.10525826 1.00436659 -0.67406306 + 6 li 3.0000 -0.14891210 -1.26813008 0.09020668 + 7 li 3.0000 -1.72335623 1.49453991 -0.76451801 + 8 h 1.0000 -0.06541514 -3.29371590 -0.61573226 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0012365861 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2080439053 0.0707667517 0.0074808980 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934329146729 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7115,44 +7607,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000004 0.000012 - 2 h -2.594347 0.045749 0.994550 0.000001 0.000003 -0.000004 - 3 h -0.055571 5.922488 -1.957428 0.000021 -0.001078 -0.002979 - 4 h 2.594897 0.097501 0.994082 0.000000 0.000000 0.000000 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.195151 1.806458 2.681765 -0.000005 -0.000042 0.000037 + 2 h -2.572786 0.281577 0.900163 0.000003 0.000012 -0.000008 + 3 h -1.572179 -6.004590 -1.153166 -0.000160 0.000043 0.000008 + 4 h 2.570310 -0.378865 1.022928 -0.000012 0.000011 0.000028 + 5 li 3.978361 1.897978 -1.273794 -0.000003 0.000003 -0.000019 + 6 li -0.281403 -2.396418 0.170466 0.000065 0.000010 -0.000030 + 7 li -3.256671 2.824271 -1.444730 -0.000012 -0.000005 -0.000021 + 8 h -0.123617 -6.224221 -1.163565 0.000124 -0.000032 0.000004 + + no constraints, skipping 0.000000000000000E+000 - atom: 4 xyz: 1(+) wall time: 305.3 date: Fri Apr 8 13:05:10 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -31.93432915 -1.9D-07 0.00016 0.00002 0.00186 0.00586 269.8 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91974 0.00000 + 2 Stretch 1 4 1.92032 -0.00001 + 3 Stretch 1 5 2.89685 0.00000 + 4 Stretch 1 6 2.60309 -0.00001 + 5 Stretch 1 7 2.89741 0.00001 + 6 Stretch 2 6 1.90464 -0.00001 + 7 Stretch 2 7 1.86579 0.00000 + 8 Stretch 3 8 0.77533 0.00016 + 9 Stretch 4 5 1.86655 0.00001 + 10 Stretch 4 6 1.90279 -0.00000 + 11 Stretch 6 8 2.14670 -0.00002 + 12 Bend 1 2 6 85.78920 -0.00000 + 13 Bend 1 2 7 99.87348 0.00001 + 14 Bend 1 4 5 99.79961 0.00000 + 15 Bend 1 4 6 85.82415 0.00000 + 16 Bend 1 5 4 40.78530 -0.00000 + 17 Bend 1 6 8 166.00195 0.00000 + 18 Bend 1 6 2 47.34898 0.00000 + 19 Bend 1 6 4 47.37047 -0.00000 + 20 Bend 1 7 2 40.74995 -0.00000 + 21 Bend 2 1 4 91.24718 -0.00000 + 22 Bend 2 1 5 100.33840 -0.00000 + 23 Bend 2 1 6 46.86182 -0.00000 + 24 Bend 2 1 7 39.37657 -0.00000 + 25 Bend 2 6 8 142.51358 -0.00001 + 26 Bend 2 6 4 92.25545 0.00000 + 27 Bend 3 8 6 79.50005 -0.00002 + 28 Bend 4 1 5 39.41509 0.00000 + 29 Bend 4 1 6 46.80539 0.00000 + 30 Bend 4 1 7 100.37337 -0.00000 + 31 Bend 4 6 8 125.20831 0.00000 + 32 Bend 5 1 6 73.28262 0.00000 + 33 Bend 5 1 7 83.56982 -0.00000 + 34 Bend 5 4 6 121.62832 -0.00000 + 35 Bend 6 1 7 73.32132 -0.00000 + 36 Bend 6 2 7 121.68351 -0.00000 + 37 Torsion 1 2 6 8 165.16617 0.00000 + 38 Torsion 1 2 6 4 -16.70205 0.00000 + 39 Torsion 1 4 6 8 -164.69529 -0.00000 + 40 Torsion 1 4 6 2 16.69611 0.00000 + 41 Torsion 1 5 4 6 91.12254 0.00000 + 42 Torsion 1 6 8 3 126.33005 -0.00000 + 43 Torsion 1 6 2 7 99.01006 0.00000 + 44 Torsion 1 6 4 5 -98.94339 -0.00000 + 45 Torsion 1 7 2 6 -91.13703 0.00000 + 46 Torsion 2 1 4 5 104.84607 -0.00000 + 47 Torsion 2 1 4 6 -16.55177 -0.00000 + 48 Torsion 2 1 5 4 -79.21521 -0.00000 + 49 Torsion 2 1 6 8 -139.90044 0.00000 + 50 Torsion 2 1 6 4 157.02602 -0.00000 + 51 Torsion 2 6 8 3 -2.55095 -0.00000 + 52 Torsion 2 6 1 4 -157.02602 0.00000 + 53 Torsion 2 6 1 5 -122.56277 0.00000 + 54 Torsion 2 6 1 7 -34.40137 0.00000 + 55 Torsion 2 6 4 5 -82.24728 -0.00000 + 56 Torsion 2 7 1 4 79.15451 0.00000 + 57 Torsion 2 7 1 5 114.96015 0.00000 + 58 Torsion 2 7 1 6 40.53035 0.00000 + 59 Torsion 3 8 6 4 179.73398 0.00000 + 60 Torsion 4 1 2 6 16.53605 0.00000 + 61 Torsion 4 1 2 7 -104.91376 0.00000 + 62 Torsion 4 1 6 8 63.07354 0.00000 + 63 Torsion 4 5 1 6 -40.52217 -0.00000 + 64 Torsion 4 5 1 7 -114.99369 -0.00000 + 65 Torsion 4 6 1 5 34.46325 0.00000 + 66 Torsion 4 6 1 7 122.62465 0.00000 + 67 Torsion 4 6 2 7 82.30802 0.00000 + 68 Torsion 5 1 2 6 55.13512 0.00000 + 69 Torsion 5 1 2 7 -66.31469 0.00000 + 70 Torsion 5 1 4 6 -121.39784 0.00000 + 71 Torsion 5 1 6 8 97.53680 0.00001 + 72 Torsion 5 4 1 6 121.39784 -0.00000 + 73 Torsion 5 4 1 7 66.29365 -0.00000 + 74 Torsion 5 4 6 8 96.36132 -0.00000 + 75 Torsion 6 1 2 7 -121.44981 0.00000 + 76 Torsion 6 2 1 7 121.44981 -0.00000 + 77 Torsion 6 4 1 7 -55.10418 0.00000 + 78 Torsion 7 1 6 8 -174.30181 0.00000 + 79 Torsion 7 2 6 8 -95.82377 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 305.5 - Time prior to 1st pass: 305.5 + Time after variat. SCF: 269.9 + Time prior to 1st pass: 270.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343292890 -5.19D+01 3.09D-05 1.94D-07 270.9 + 1.39D-05 2.40D-07 + d= 0,ls=0.0,diis 2 -31.9343294398 -1.51D-07 6.78D-06 4.13D-09 271.8 + 2.14D-06 2.48D-09 + d= 0,ls=0.0,diis 3 -31.9343294380 1.71D-09 5.63D-06 4.48D-09 272.7 + 8.64D-07 2.42D-09 - Total DFT energy = -31.934164520772 - One electron energy = -78.883904365730 - Coulomb energy = 35.352993177929 - Exchange-Corr. energy = -8.392311634830 - Nuclear repulsion energy = 19.989058301859 + Total DFT energy = -31.934329438043 + One electron energy = -78.906029723393 + Coulomb energy = 35.363476735285 + Exchange-Corr. energy = -8.392602752307 + Nuclear repulsion energy = 20.000826302372 - Numeric. integr. density = 14.999994801676 + Numeric. integr. density = 14.999999917882 - Total iterative time = 3.6s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.9D-07 hess= 1.0D-07 energy= -31.934329 mode=accept + new step= 1.00 predicted energy= -31.934329 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10329470 0.95716625 1.41834042 + 2 h 1.0000 -1.36221033 0.14898265 0.47755887 + 3 h 1.0000 -0.83131516 -3.17641429 -0.61270736 + 4 h 1.0000 1.36016287 -0.20063577 0.54072244 + 5 li 3.0000 2.10628510 1.00293393 -0.67407667 + 6 li 3.0000 -0.14984971 -1.26823502 0.09116944 + 7 li 3.0000 -1.72396932 1.49386370 -0.76413958 + 8 h 1.0000 -0.06482519 -3.29363953 -0.61441826 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0008263024 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2061587482 0.0670468279 0.0095176196 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934329438043 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7162,44 +7829,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000090 -0.000027 0.000037 - 2 h -2.594347 0.045749 0.994550 -0.000062 -0.000022 -0.000013 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000000 0.000003 - 4 h 2.604897 0.097501 0.994082 0.000290 -0.000051 -0.000053 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.195199 1.808782 2.680275 -0.000019 -0.000024 0.000041 + 2 h -2.574204 0.281536 0.902455 -0.000015 0.000007 0.000004 + 3 h -1.570958 -6.002553 -1.157849 -0.000206 0.000057 0.000008 + 4 h 2.570335 -0.379147 1.021817 0.000022 0.000024 0.000001 + 5 li 3.980302 1.895270 -1.273820 -0.000003 -0.000013 -0.000002 + 6 li -0.283175 -2.396617 0.172285 0.000051 0.000000 -0.000039 + 7 li -3.257830 2.822993 -1.444014 -0.000003 -0.000011 -0.000019 + 8 h -0.122502 -6.224076 -1.161082 0.000174 -0.000039 0.000005 + + no constraints, skipping 0.000000000000000E+000 - atom: 4 xyz: 1(-) wall time: 312.1 date: Fri Apr 8 13:05:16 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -31.93432944 -2.9D-07 0.00021 0.00002 0.00174 0.00468 275.3 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91988 0.00001 + 2 Stretch 1 4 1.92105 0.00000 + 3 Stretch 1 5 2.89694 0.00000 + 4 Stretch 1 6 2.60344 -0.00000 + 5 Stretch 1 7 2.89658 0.00001 + 6 Stretch 2 6 1.90463 -0.00000 + 7 Stretch 2 7 1.86585 -0.00000 + 8 Stretch 3 8 0.77540 0.00021 + 9 Stretch 4 5 1.86575 -0.00001 + 10 Stretch 4 6 1.90316 0.00001 + 11 Stretch 6 8 2.14647 -0.00002 + 12 Bend 1 2 6 85.79948 -0.00000 + 13 Bend 1 2 7 99.82745 0.00000 + 14 Bend 1 4 5 99.80563 0.00000 + 15 Bend 1 4 6 85.80756 -0.00000 + 16 Bend 1 5 4 40.80169 -0.00000 + 17 Bend 1 6 8 166.00167 0.00000 + 18 Bend 1 6 2 47.34608 0.00000 + 19 Bend 1 6 4 47.38469 0.00000 + 20 Bend 1 7 2 40.77451 -0.00000 + 21 Bend 2 1 4 91.25196 0.00000 + 22 Bend 2 1 5 100.39860 -0.00000 + 23 Bend 2 1 6 46.85444 -0.00000 + 24 Bend 2 1 7 39.39804 -0.00000 + 25 Bend 2 6 8 142.56294 -0.00001 + 26 Bend 2 6 4 92.27606 0.00000 + 27 Bend 3 8 6 79.48262 -0.00002 + 28 Bend 4 1 5 39.39268 -0.00000 + 29 Bend 4 1 6 46.80775 0.00000 + 30 Bend 4 1 7 100.38055 -0.00000 + 31 Bend 4 6 8 125.13759 0.00000 + 32 Bend 5 1 6 73.29346 -0.00000 + 33 Bend 5 1 7 83.62838 -0.00000 + 34 Bend 5 4 6 121.69275 -0.00000 + 35 Bend 6 1 7 73.31810 -0.00001 + 36 Bend 6 2 7 121.65066 -0.00000 + 37 Torsion 1 2 6 8 165.22666 0.00000 + 38 Torsion 1 2 6 4 -16.67351 -0.00000 + 39 Torsion 1 4 6 8 -164.74951 -0.00000 + 40 Torsion 1 4 6 2 16.66286 0.00000 + 41 Torsion 1 5 4 6 91.11846 -0.00000 + 42 Torsion 1 6 8 3 126.92409 -0.00000 + 43 Torsion 1 6 2 7 98.96151 0.00000 + 44 Torsion 1 6 4 5 -98.94178 -0.00000 + 45 Torsion 1 7 2 6 -91.11460 0.00000 + 46 Torsion 2 1 4 5 104.94338 -0.00000 + 47 Torsion 2 1 4 6 -16.51736 0.00000 + 48 Torsion 2 1 5 4 -79.13690 -0.00000 + 49 Torsion 2 1 6 8 -140.14728 0.00001 + 50 Torsion 2 1 6 4 157.07223 -0.00000 + 51 Torsion 2 6 8 3 -2.24399 -0.00000 + 52 Torsion 2 6 1 4 -157.07223 0.00000 + 53 Torsion 2 6 1 5 -122.65627 -0.00000 + 54 Torsion 2 6 1 7 -34.43362 -0.00000 + 55 Torsion 2 6 4 5 -82.27892 -0.00000 + 56 Torsion 2 7 1 4 79.16216 0.00000 + 57 Torsion 2 7 1 5 114.96716 0.00000 + 58 Torsion 2 7 1 6 40.54232 0.00000 + 59 Torsion 3 8 6 4 -179.92203 0.00000 + 60 Torsion 4 1 2 6 16.50437 0.00000 + 61 Torsion 4 1 2 7 -104.91280 0.00001 + 62 Torsion 4 1 6 8 62.78049 0.00001 + 63 Torsion 4 5 1 6 -40.48845 -0.00000 + 64 Torsion 4 5 1 7 -114.93982 0.00000 + 65 Torsion 4 6 1 5 34.41596 -0.00000 + 66 Torsion 4 6 1 7 122.63860 -0.00000 + 67 Torsion 4 6 2 7 82.28800 0.00000 + 68 Torsion 5 1 2 6 55.06982 -0.00000 + 69 Torsion 5 1 2 7 -66.34736 0.00000 + 70 Torsion 5 1 4 6 -121.46074 0.00000 + 71 Torsion 5 1 6 8 97.19644 0.00000 + 72 Torsion 5 4 1 6 121.46074 -0.00000 + 73 Torsion 5 4 1 7 66.36886 -0.00000 + 74 Torsion 5 4 6 8 96.30871 -0.00000 + 75 Torsion 6 1 2 7 -121.41718 0.00000 + 76 Torsion 6 2 1 7 121.41718 -0.00000 + 77 Torsion 6 4 1 7 -55.09187 0.00000 + 78 Torsion 7 1 6 8 -174.58091 0.00000 + 79 Torsion 7 2 6 8 -95.81184 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 312.3 - Time prior to 1st pass: 312.3 + Time after variat. SCF: 275.4 + Time prior to 1st pass: 275.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343295759 -5.19D+01 3.94D-05 1.86D-07 276.4 + 1.74D-05 2.84D-07 + d= 0,ls=0.0,diis 2 -31.9343297817 -2.06D-07 9.03D-06 9.43D-09 277.3 + 2.84D-06 6.12D-09 + d= 0,ls=0.0,diis 3 -31.9343297794 2.23D-09 7.45D-06 9.35D-09 278.2 + 1.28D-06 5.66D-09 - Total DFT energy = -31.934164557903 - One electron energy = -78.899189260760 - Coulomb energy = 35.361427729092 - Exchange-Corr. energy = -8.392678451252 - Nuclear repulsion energy = 19.996275425016 + Total DFT energy = -31.934329779441 + One electron energy = -78.902954845722 + Coulomb energy = 35.361965430673 + Exchange-Corr. energy = -8.392588126378 + Nuclear repulsion energy = 19.999247761985 - Numeric. integr. density = 14.999995432435 + Numeric. integr. density = 15.000000088066 - Total iterative time = 3.8s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-5.2D-07 hess= 1.8D-07 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10309481 0.95913636 1.41715278 + 2 h 1.0000 -1.36318802 0.14947729 0.47910560 + 3 h 1.0000 -0.83043110 -3.17704898 -0.61308497 + 4 h 1.0000 1.35981750 -0.20092599 0.54010617 + 5 li 3.0000 2.10797326 1.00101930 -0.67377165 + 6 li 3.0000 -0.15135035 -1.26831362 0.09248862 + 7 li 3.0000 -1.72456665 1.49352515 -0.76371982 + 8 h 1.0000 -0.06377647 -3.29284758 -0.61582744 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9992477620 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2038543523 0.0656798799 0.0127540357 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934329779441 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7209,44 +8051,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000092 0.000018 -0.000014 - 2 h -2.594347 0.045749 0.994550 0.000057 0.000015 0.000012 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000002 -0.000003 - 4 h 2.584897 0.097501 0.994082 -0.000287 0.000043 0.000052 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194821 1.812505 2.678030 -0.000045 0.000003 0.000041 + 2 h -2.576052 0.282471 0.905378 -0.000029 0.000006 0.000028 + 3 h -1.569287 -6.003752 -1.158563 -0.000172 0.000047 0.000007 + 4 h 2.569682 -0.379695 1.020653 0.000056 0.000033 -0.000029 + 5 li 3.983492 1.891652 -1.273244 0.000000 -0.000027 0.000015 + 6 li -0.286011 -2.396765 0.174778 0.000038 -0.000010 -0.000051 + 7 li -3.258958 2.822353 -1.443221 0.000012 -0.000019 -0.000013 + 8 h -0.120520 -6.222580 -1.163745 0.000141 -0.000034 0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 4 xyz: 2(+) wall time: 318.8 date: Fri Apr 8 13:05:23 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -31.93432978 -3.4D-07 0.00018 0.00002 0.00195 0.00372 280.7 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91976 0.00001 + 2 Stretch 1 4 1.92206 0.00001 + 3 Stretch 1 5 2.89711 0.00000 + 4 Stretch 1 6 2.60404 0.00001 + 5 Stretch 1 7 2.89519 0.00000 + 6 Stretch 2 6 1.90477 0.00000 + 7 Stretch 2 7 1.86592 -0.00001 + 8 Stretch 3 8 0.77536 0.00018 + 9 Stretch 4 5 1.86492 -0.00002 + 10 Stretch 4 6 1.90350 0.00002 + 11 Stretch 6 8 2.14665 -0.00002 + 12 Bend 1 2 6 85.82365 0.00000 + 13 Bend 1 2 7 99.76398 0.00000 + 14 Bend 1 4 5 99.80663 0.00001 + 15 Bend 1 4 6 85.79451 -0.00001 + 16 Bend 1 5 4 40.82458 0.00000 + 17 Bend 1 6 8 166.06913 0.00000 + 18 Bend 1 6 2 47.32966 0.00000 + 19 Bend 1 6 4 47.40190 0.00000 + 20 Bend 1 7 2 40.80449 0.00000 + 21 Bend 2 1 4 91.25389 0.00000 + 22 Bend 2 1 5 100.48633 -0.00000 + 23 Bend 2 1 6 46.84669 -0.00000 + 24 Bend 2 1 7 39.43153 -0.00000 + 25 Bend 2 6 8 142.64777 -0.00000 + 26 Bend 2 6 4 92.29042 0.00000 + 27 Bend 3 8 6 79.49288 -0.00002 + 28 Bend 4 1 5 39.36879 -0.00001 + 29 Bend 4 1 6 46.80359 0.00001 + 30 Bend 4 1 7 100.39500 -0.00000 + 31 Bend 4 6 8 125.03354 0.00000 + 32 Bend 5 1 6 73.31231 -0.00000 + 33 Bend 5 1 7 83.71536 0.00000 + 34 Bend 5 4 6 121.79158 -0.00000 + 35 Bend 6 1 7 73.32241 -0.00001 + 36 Bend 6 2 7 121.61295 -0.00001 + 37 Torsion 1 2 6 8 165.45903 0.00000 + 38 Torsion 1 2 6 4 -16.63270 -0.00000 + 39 Torsion 1 4 6 8 -164.93690 -0.00000 + 40 Torsion 1 4 6 2 16.61284 0.00000 + 41 Torsion 1 5 4 6 91.12183 -0.00001 + 42 Torsion 1 6 8 3 127.48685 -0.00000 + 43 Torsion 1 6 2 7 98.90089 0.00000 + 44 Torsion 1 6 4 5 -98.93721 -0.00000 + 45 Torsion 1 7 2 6 -91.09706 -0.00000 + 46 Torsion 2 1 4 5 105.08905 -0.00000 + 47 Torsion 2 1 4 6 -16.46996 0.00000 + 48 Torsion 2 1 5 4 -79.01797 -0.00000 + 49 Torsion 2 1 6 8 -140.74866 0.00001 + 50 Torsion 2 1 6 4 157.13677 0.00000 + 51 Torsion 2 6 8 3 -2.44693 -0.00000 + 52 Torsion 2 6 1 4 -157.13677 -0.00000 + 53 Torsion 2 6 1 5 -122.78583 -0.00001 + 54 Torsion 2 6 1 7 -34.47565 -0.00000 + 55 Torsion 2 6 4 5 -82.32437 -0.00000 + 56 Torsion 2 7 1 4 79.16096 0.00001 + 57 Torsion 2 7 1 5 114.97367 -0.00000 + 58 Torsion 2 7 1 6 40.55365 0.00000 + 59 Torsion 3 8 6 4 -179.89412 0.00000 + 60 Torsion 4 1 2 6 16.45801 0.00000 + 61 Torsion 4 1 2 7 -104.92345 0.00001 + 62 Torsion 4 1 6 8 62.11457 0.00001 + 63 Torsion 4 5 1 6 -40.42891 -0.00001 + 64 Torsion 4 5 1 7 -114.85979 0.00000 + 65 Torsion 4 6 1 5 34.35095 -0.00001 + 66 Torsion 4 6 1 7 122.66112 -0.00000 + 67 Torsion 4 6 2 7 82.26819 0.00000 + 68 Torsion 5 1 2 6 54.98202 -0.00001 + 69 Torsion 5 1 2 7 -66.39944 -0.00000 + 70 Torsion 5 1 4 6 -121.55901 0.00000 + 71 Torsion 5 1 6 8 96.46552 -0.00000 + 72 Torsion 5 4 1 6 121.55901 -0.00000 + 73 Torsion 5 4 1 7 66.48217 0.00000 + 74 Torsion 5 4 6 8 96.12589 -0.00000 + 75 Torsion 6 1 2 7 -121.38146 0.00001 + 76 Torsion 6 2 1 7 121.38146 -0.00001 + 77 Torsion 6 4 1 7 -55.07685 0.00000 + 78 Torsion 7 1 6 8 -175.22430 0.00000 + 79 Torsion 7 2 6 8 -95.64008 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 319.0 - Time prior to 1st pass: 319.0 + Time after variat. SCF: 280.8 + Time prior to 1st pass: 280.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343298061 -5.19D+01 2.92D-05 2.88D-07 281.8 + 1.48D-05 3.45D-07 + d= 0,ls=0.0,diis 2 -31.9343300059 -2.00D-07 5.13D-06 6.33D-09 282.7 + 2.36D-06 4.65D-09 + d= 0,ls=0.0,diis 3 -31.9343300056 3.49D-10 4.23D-06 5.59D-09 283.5 + 1.12D-06 4.13D-09 - Total DFT energy = -31.934164795921 - One electron energy = -78.889493205457 - Coulomb energy = 35.356293172944 - Exchange-Corr. energy = -8.392430944528 - Nuclear repulsion energy = 19.991466181121 + Total DFT energy = -31.934330005581 + One electron energy = -78.899397671433 + Coulomb energy = 35.360251332416 + Exchange-Corr. energy = -8.392600993644 + Nuclear repulsion energy = 19.997417327080 - Numeric. integr. density = 14.999995162878 + Numeric. integr. density = 15.000000203501 - Total iterative time = 3.7s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.4D-07 hess= 1.2D-07 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 33 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10285378 0.96073109 1.41626689 + 2 h 1.0000 -1.36372733 0.15020330 0.48008713 + 3 h 1.0000 -0.82979943 -3.17895764 -0.61151277 + 4 h 1.0000 1.35925612 -0.20118015 0.53990371 + 5 li 3.0000 2.10925604 0.99977306 -0.67342238 + 6 li 3.0000 -0.15252594 -1.26832307 0.09352682 + 7 li 3.0000 -1.72481357 1.49371556 -0.76350971 + 8 h 1.0000 -0.06292670 -3.29194023 -0.61889041 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9974173271 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2024153314 0.0676809009 0.0154438744 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330005581 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7256,44 +8273,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000046 -0.000067 0.000033 - 2 h -2.594347 0.045749 0.994550 0.000014 0.000018 0.000017 - 3 h -0.055571 5.922488 -1.947428 0.000002 -0.000009 -0.000011 - 4 h 2.594897 0.107501 0.994082 -0.000044 0.000241 0.000044 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194365 1.815519 2.676356 -0.000070 0.000023 0.000036 + 2 h -2.577071 0.283843 0.907233 -0.000027 0.000008 0.000048 + 3 h -1.568094 -6.007359 -1.155592 -0.000064 0.000018 0.000004 + 4 h 2.568622 -0.380175 1.020270 0.000064 0.000031 -0.000040 + 5 li 3.985916 1.889297 -1.272584 0.000009 -0.000027 0.000017 + 6 li -0.288232 -2.396783 0.176740 0.000034 -0.000011 -0.000057 + 7 li -3.259425 2.822713 -1.442824 0.000023 -0.000022 -0.000008 + 8 h -0.118914 -6.220865 -1.169533 0.000032 -0.000019 -0.000001 + + no constraints, skipping 0.000000000000000E+000 - atom: 4 xyz: 2(-) wall time: 325.5 date: Fri Apr 8 13:05:30 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 33 -31.93433001 -2.3D-07 0.00007 0.00001 0.00207 0.00578 286.1 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91944 0.00000 + 2 Stretch 1 4 1.92265 0.00002 + 3 Stretch 1 5 2.89724 0.00001 + 4 Stretch 1 6 2.60452 0.00002 + 5 Stretch 1 7 2.89411 -0.00001 + 6 Stretch 2 6 1.90490 0.00001 + 7 Stretch 2 7 1.86600 -0.00001 + 8 Stretch 3 8 0.77519 0.00007 + 9 Stretch 4 5 1.86466 -0.00002 + 10 Stretch 4 6 1.90356 0.00002 + 11 Stretch 6 8 2.14723 -0.00000 + 12 Bend 1 2 6 85.84877 0.00001 + 13 Bend 1 2 7 99.72216 -0.00000 + 14 Bend 1 4 5 99.79997 0.00001 + 15 Bend 1 4 6 85.79608 -0.00001 + 16 Bend 1 5 4 40.83880 0.00001 + 17 Bend 1 6 8 166.16296 0.00001 + 18 Bend 1 6 2 47.30978 -0.00000 + 19 Bend 1 6 4 47.40970 0.00000 + 20 Bend 1 7 2 40.82099 0.00000 + 21 Bend 2 1 4 91.24868 0.00000 + 22 Bend 2 1 5 100.54660 0.00000 + 23 Bend 2 1 6 46.84145 -0.00000 + 24 Bend 2 1 7 39.45684 -0.00000 + 25 Bend 2 6 8 142.71789 -0.00000 + 26 Bend 2 6 4 92.28781 0.00000 + 27 Bend 3 8 6 79.52558 -0.00001 + 28 Bend 4 1 5 39.36123 -0.00001 + 29 Bend 4 1 6 46.79422 0.00001 + 30 Bend 4 1 7 100.40853 -0.00000 + 31 Bend 4 6 8 124.95927 -0.00000 + 32 Bend 5 1 6 73.32936 -0.00000 + 33 Bend 5 1 7 83.77757 0.00000 + 34 Bend 5 4 6 121.86467 0.00000 + 35 Bend 6 1 7 73.33240 -0.00001 + 36 Bend 6 2 7 121.59813 -0.00001 + 37 Torsion 1 2 6 8 165.72682 0.00000 + 38 Torsion 1 2 6 4 -16.60460 -0.00000 + 39 Torsion 1 4 6 8 -165.14577 -0.00000 + 40 Torsion 1 4 6 2 16.57718 -0.00000 + 41 Torsion 1 5 4 6 91.13307 -0.00001 + 42 Torsion 1 6 8 3 127.74127 -0.00001 + 43 Torsion 1 6 2 7 98.86681 0.00000 + 44 Torsion 1 6 4 5 -98.93204 0.00000 + 45 Torsion 1 7 2 6 -91.09832 -0.00000 + 46 Torsion 2 1 4 5 105.19473 0.00000 + 47 Torsion 2 1 4 6 -16.43859 0.00000 + 48 Torsion 2 1 5 4 -78.92922 0.00000 + 49 Torsion 2 1 6 8 -141.35874 0.00001 + 50 Torsion 2 1 6 4 157.17940 0.00000 + 51 Torsion 2 6 8 3 -2.99474 -0.00000 + 52 Torsion 2 6 1 4 -157.17940 -0.00000 + 53 Torsion 2 6 1 5 -122.86945 -0.00001 + 54 Torsion 2 6 1 7 -34.49972 -0.00000 + 55 Torsion 2 6 4 5 -82.35486 -0.00000 + 56 Torsion 2 7 1 4 79.14587 0.00001 + 57 Torsion 2 7 1 5 114.97319 -0.00000 + 58 Torsion 2 7 1 6 40.55310 0.00000 + 59 Torsion 3 8 6 4 179.84810 0.00000 + 60 Torsion 4 1 2 6 16.42551 0.00000 + 61 Torsion 4 1 2 7 -104.94403 0.00001 + 62 Torsion 4 1 6 8 61.46186 0.00001 + 63 Torsion 4 5 1 6 -40.37817 -0.00001 + 64 Torsion 4 5 1 7 -114.80152 0.00000 + 65 Torsion 4 6 1 5 34.30995 -0.00001 + 66 Torsion 4 6 1 7 122.67968 -0.00000 + 67 Torsion 4 6 2 7 82.26221 0.00000 + 68 Torsion 5 1 2 6 54.92834 -0.00001 + 69 Torsion 5 1 2 7 -66.44121 -0.00000 + 70 Torsion 5 1 4 6 -121.63331 -0.00000 + 71 Torsion 5 1 6 8 95.77181 -0.00000 + 72 Torsion 5 4 1 6 121.63331 0.00000 + 73 Torsion 5 4 1 7 66.56567 0.00000 + 74 Torsion 5 4 6 8 95.92220 -0.00000 + 75 Torsion 6 1 2 7 -121.36954 0.00001 + 76 Torsion 6 2 1 7 121.36954 -0.00001 + 77 Torsion 6 4 1 7 -55.06765 0.00000 + 78 Torsion 7 1 6 8 -175.85846 0.00000 + 79 Torsion 7 2 6 8 -95.40637 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 325.7 - Time prior to 1st pass: 325.7 + Time after variat. SCF: 286.2 + Time prior to 1st pass: 286.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343300291 -5.19D+01 1.68D-05 1.90D-07 287.2 + 9.65D-06 2.01D-07 + d= 0,ls=0.0,diis 2 -31.9343301323 -1.03D-07 3.76D-06 2.05D-09 288.0 + 1.40D-06 1.36D-09 + d= 0,ls=0.0,diis 3 -31.9343301317 5.47D-10 3.16D-06 1.94D-09 288.9 + 6.84D-07 1.19D-09 - Total DFT energy = -31.934164724152 - One electron energy = -78.893598585493 - Coulomb energy = 35.358127925773 - Exchange-Corr. energy = -8.392559882922 - Nuclear repulsion energy = 19.993865818490 + Total DFT energy = -31.934330131723 + One electron energy = -78.897062688719 + Coulomb energy = 35.359107737168 + Exchange-Corr. energy = -8.392616470278 + Nuclear repulsion energy = 19.996241290106 - Numeric. integr. density = 14.999995049840 + Numeric. integr. density = 15.000000212907 - Total iterative time = 3.6s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.9D-07 hess= 6.0D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10272211 0.96141598 1.41586824 + 2 h 1.0000 -1.36387668 0.15079698 0.48026904 + 3 h 1.0000 -0.82938904 -3.18074166 -0.60960139 + 4 h 1.0000 1.35872070 -0.20142964 0.53993423 + 5 li 3.0000 2.10977169 0.99926826 -0.67320793 + 6 li 3.0000 -0.15316648 -1.26831185 0.09394495 + 7 li 3.0000 -1.72482875 1.49437470 -0.76336832 + 8 h 1.0000 -0.06238058 -3.29135085 -0.62138953 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9962412901 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2013883106 0.0708951193 0.0168623468 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330131723 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7303,44 +8495,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000047 0.000057 -0.000010 - 2 h -2.594347 0.045749 0.994550 -0.000019 -0.000025 -0.000018 - 3 h -0.055571 5.922488 -1.947428 -0.000003 0.000006 0.000011 - 4 h 2.594897 0.087501 0.994082 0.000048 -0.000249 -0.000047 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194117 1.816813 2.675603 -0.000080 0.000030 0.000033 + 2 h -2.577353 0.284965 0.907577 -0.000018 0.000010 0.000057 + 3 h -1.567318 -6.010730 -1.151980 0.000033 -0.000007 0.000000 + 4 h 2.567610 -0.380647 1.020328 0.000052 0.000023 -0.000037 + 5 li 3.986890 1.888343 -1.272179 0.000015 -0.000021 0.000012 + 6 li -0.289443 -2.396762 0.177530 0.000037 -0.000009 -0.000057 + 7 li -3.259454 2.823959 -1.442557 0.000027 -0.000020 -0.000006 + 8 h -0.117882 -6.219751 -1.174256 -0.000066 -0.000007 -0.000002 + + no constraints, skipping 0.000000000000000E+000 - atom: 4 xyz: 3(+) wall time: 332.1 date: Fri Apr 8 13:05:36 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 34 -31.93433013 -1.3D-07 0.00003 0.00001 0.00159 0.00472 291.5 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91921 -0.00000 + 2 Stretch 1 4 1.92276 0.00002 + 3 Stretch 1 5 2.89723 0.00001 + 4 Stretch 1 6 2.60474 0.00002 + 5 Stretch 1 7 2.89362 -0.00001 + 6 Stretch 2 6 1.90498 0.00001 + 7 Stretch 2 7 1.86604 -0.00001 + 8 Stretch 3 8 0.77503 -0.00003 + 9 Stretch 4 5 1.86480 -0.00001 + 10 Stretch 4 6 1.90340 0.00002 + 11 Stretch 6 8 2.14770 0.00001 + 12 Bend 1 2 6 85.86187 0.00001 + 13 Bend 1 2 7 99.70605 -0.00000 + 14 Bend 1 4 5 99.79075 0.00000 + 15 Bend 1 4 6 85.80604 -0.00001 + 16 Bend 1 5 4 40.84305 0.00001 + 17 Bend 1 6 8 166.22117 0.00001 + 18 Bend 1 6 2 47.29828 -0.00001 + 19 Bend 1 6 4 47.40885 0.00000 + 20 Bend 1 7 2 40.82571 0.00000 + 21 Bend 2 1 4 91.24064 0.00000 + 22 Bend 2 1 5 100.56690 0.00000 + 23 Bend 2 1 6 46.83985 -0.00000 + 24 Bend 2 1 7 39.46824 0.00000 + 25 Bend 2 6 8 142.76100 0.00000 + 26 Bend 2 6 4 92.27823 -0.00000 + 27 Bend 3 8 6 79.55270 0.00000 + 28 Bend 4 1 5 39.36619 -0.00001 + 29 Bend 4 1 6 46.78512 0.00000 + 30 Bend 4 1 7 100.42011 -0.00000 + 31 Bend 4 6 8 124.92077 0.00000 + 32 Bend 5 1 6 73.33924 -0.00000 + 33 Bend 5 1 7 83.80434 0.00000 + 34 Bend 5 4 6 121.89596 0.00000 + 35 Bend 6 1 7 73.34596 -0.00000 + 36 Bend 6 2 7 121.61125 -0.00001 + 37 Torsion 1 2 6 8 165.89639 0.00000 + 38 Torsion 1 2 6 4 -16.59662 -0.00000 + 39 Torsion 1 4 6 8 -165.27335 -0.00001 + 40 Torsion 1 4 6 2 16.56629 -0.00000 + 41 Torsion 1 5 4 6 91.14496 -0.00001 + 42 Torsion 1 6 8 3 127.76559 -0.00001 + 43 Torsion 1 6 2 7 98.85619 0.00000 + 44 Torsion 1 6 4 5 -98.92806 0.00000 + 45 Torsion 1 7 2 6 -91.10632 -0.00001 + 46 Torsion 2 1 4 5 105.23592 0.00000 + 47 Torsion 2 1 4 6 -16.43054 0.00000 + 48 Torsion 2 1 5 4 -78.89225 0.00000 + 49 Torsion 2 1 6 8 -141.74815 0.00001 + 50 Torsion 2 1 6 4 157.19017 0.00000 + 51 Torsion 2 6 8 3 -3.48183 -0.00000 + 52 Torsion 2 6 1 4 -157.19017 -0.00000 + 53 Torsion 2 6 1 5 -122.89205 -0.00001 + 54 Torsion 2 6 1 7 -34.50014 -0.00001 + 55 Torsion 2 6 4 5 -82.36177 -0.00000 + 56 Torsion 2 7 1 4 79.12284 0.00001 + 57 Torsion 2 7 1 5 114.96300 0.00000 + 58 Torsion 2 7 1 6 40.54049 0.00000 + 59 Torsion 3 8 6 4 179.55669 0.00000 + 60 Torsion 4 1 2 6 16.41540 0.00000 + 61 Torsion 4 1 2 7 -104.96920 0.00001 + 62 Torsion 4 1 6 8 61.06167 0.00001 + 63 Torsion 4 5 1 6 -40.35102 -0.00000 + 64 Torsion 4 5 1 7 -114.78074 0.00000 + 65 Torsion 4 6 1 5 34.29812 -0.00001 + 66 Torsion 4 6 1 7 122.69004 -0.00000 + 67 Torsion 4 6 2 7 82.25957 0.00000 + 68 Torsion 5 1 2 6 54.91713 -0.00001 + 69 Torsion 5 1 2 7 -66.46747 -0.00000 + 70 Torsion 5 1 4 6 -121.66646 -0.00000 + 71 Torsion 5 1 6 8 95.35979 -0.00000 + 72 Torsion 5 4 1 6 121.66646 0.00000 + 73 Torsion 5 4 1 7 66.59947 0.00000 + 74 Torsion 5 4 6 8 95.79859 -0.00000 + 75 Torsion 6 1 2 7 -121.38460 0.00001 + 76 Torsion 6 2 1 7 121.38460 -0.00001 + 77 Torsion 6 4 1 7 -55.06699 -0.00000 + 78 Torsion 7 1 6 8 -176.24829 0.00000 + 79 Torsion 7 2 6 8 -95.24742 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 332.2 - Time prior to 1st pass: 332.2 + Time after variat. SCF: 291.5 + Time prior to 1st pass: 291.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343301956 -5.19D+01 1.79D-05 1.33D-07 292.5 + 1.06D-05 1.43D-07 + d= 0,ls=0.0,diis 2 -31.9343302728 -7.72D-08 7.93D-06 4.06D-09 293.4 + 1.99D-06 2.29D-09 + d= 0,ls=0.0,diis 3 -31.9343302684 4.49D-09 6.02D-06 6.13D-09 294.3 + 1.12D-06 3.47D-09 - Total DFT energy = -31.934165115388 - One electron energy = -78.888896053682 - Coulomb energy = 35.355847549765 - Exchange-Corr. energy = -8.392403736277 - Nuclear repulsion energy = 19.991287124806 + Total DFT energy = -31.934330268354 + One electron energy = -78.894965859264 + Coulomb energy = 35.358122258071 + Exchange-Corr. energy = -8.392638632152 + Nuclear repulsion energy = 19.995151964991 - Numeric. integr. density = 14.999995607602 + Numeric. integr. density = 15.000000197383 - Total iterative time = 3.8s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.2D-07 hess= 8.5D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 35 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10273387 0.96199678 1.41546621 + 2 h 1.0000 -1.36398694 0.15146194 0.48025024 + 3 h 1.0000 -0.82875987 -3.18241472 -0.60817189 + 4 h 1.0000 1.35801279 -0.20182736 0.54001513 + 5 li 3.0000 2.11006908 0.99863885 -0.67315439 + 6 li 3.0000 -0.15390533 -1.26833541 0.09445546 + 7 li 3.0000 -1.72493265 1.49542542 -0.76307481 + 8 h 1.0000 -0.06165797 -3.29092359 -0.62333665 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9951519650 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1993715763 0.0745935694 0.0185839847 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330268354 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7350,44 +8717,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000037 0.000005 -0.000049 - 2 h -2.594347 0.045749 0.994550 0.000010 0.000013 0.000017 - 3 h -0.055571 5.922488 -1.947428 -0.000001 0.000002 0.000006 - 4 h 2.594897 0.097501 1.004082 -0.000051 0.000040 0.000174 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194139 1.817910 2.674843 -0.000083 0.000032 0.000029 + 2 h -2.577562 0.286222 0.907541 -0.000006 0.000007 0.000060 + 3 h -1.566129 -6.013892 -1.149278 0.000130 -0.000030 -0.000004 + 4 h 2.566272 -0.381398 1.020481 0.000030 0.000013 -0.000029 + 5 li 3.987452 1.887154 -1.272077 0.000021 -0.000013 0.000002 + 6 li -0.290839 -2.396806 0.178495 0.000045 -0.000001 -0.000051 + 7 li -3.259650 2.825944 -1.442002 0.000026 -0.000014 -0.000005 + 8 h -0.116517 -6.218944 -1.177935 -0.000164 0.000006 -0.000002 + + no constraints, skipping 0.000000000000000E+000 - atom: 4 xyz: 3(-) wall time: 338.8 date: Fri Apr 8 13:05:43 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 35 -31.93433027 -1.4D-07 0.00013 0.00002 0.00143 0.00368 296.9 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91908 -0.00001 + 2 Stretch 1 4 1.92266 0.00002 + 3 Stretch 1 5 2.89708 0.00002 + 4 Stretch 1 6 2.60486 0.00002 + 5 Stretch 1 7 2.89326 -0.00001 + 6 Stretch 2 6 1.90498 0.00001 + 7 Stretch 2 7 1.86611 -0.00000 + 8 Stretch 3 8 0.77489 -0.00013 + 9 Stretch 4 5 1.86507 -0.00000 + 10 Stretch 4 6 1.90312 0.00002 + 11 Stretch 6 8 2.14816 0.00002 + 12 Bend 1 2 6 85.87056 0.00001 + 13 Bend 1 2 7 99.69120 -0.00000 + 14 Bend 1 4 5 99.77771 0.00000 + 15 Bend 1 4 6 85.82193 -0.00001 + 16 Bend 1 5 4 40.84498 0.00000 + 17 Bend 1 6 8 166.26175 0.00001 + 18 Bend 1 6 2 47.29173 -0.00001 + 19 Bend 1 6 4 47.40387 0.00000 + 20 Bend 1 7 2 40.83081 0.00000 + 21 Bend 2 1 4 91.22820 0.00000 + 22 Bend 2 1 5 100.57766 0.00000 + 23 Bend 2 1 6 46.83772 -0.00000 + 24 Bend 2 1 7 39.47800 0.00000 + 25 Bend 2 6 8 142.81492 0.00000 + 26 Bend 2 6 4 92.26726 -0.00000 + 27 Bend 3 8 6 79.57802 0.00001 + 28 Bend 4 1 5 39.37731 -0.00001 + 29 Bend 4 1 6 46.77420 0.00000 + 30 Bend 4 1 7 100.43831 -0.00000 + 31 Bend 4 6 8 124.87276 0.00000 + 32 Bend 5 1 6 73.35041 -0.00000 + 33 Bend 5 1 7 83.82956 -0.00000 + 34 Bend 5 4 6 121.92186 0.00000 + 35 Bend 6 1 7 73.36747 -0.00000 + 36 Bend 6 2 7 121.64802 -0.00001 + 37 Torsion 1 2 6 8 166.05350 0.00000 + 38 Torsion 1 2 6 4 -16.59483 0.00000 + 39 Torsion 1 4 6 8 -165.38659 -0.00001 + 40 Torsion 1 4 6 2 16.56408 -0.00000 + 41 Torsion 1 5 4 6 91.16055 -0.00000 + 42 Torsion 1 6 8 3 127.88572 -0.00001 + 43 Torsion 1 6 2 7 98.84490 0.00000 + 44 Torsion 1 6 4 5 -98.92315 0.00000 + 45 Torsion 1 7 2 6 -91.11417 -0.00001 + 46 Torsion 2 1 4 5 105.26540 0.00000 + 47 Torsion 2 1 4 6 -16.42959 0.00000 + 48 Torsion 2 1 5 4 -78.86295 0.00000 + 49 Torsion 2 1 6 8 -142.16621 0.00001 + 50 Torsion 2 1 6 4 157.19058 0.00000 + 51 Torsion 2 6 8 3 -3.89193 -0.00000 + 52 Torsion 2 6 1 4 -157.19058 -0.00000 + 53 Torsion 2 6 1 5 -122.89750 -0.00001 + 54 Torsion 2 6 1 7 -34.48777 -0.00001 + 55 Torsion 2 6 4 5 -82.35907 -0.00000 + 56 Torsion 2 7 1 4 79.08355 0.00001 + 57 Torsion 2 7 1 5 114.93973 0.00000 + 58 Torsion 2 7 1 6 40.51326 0.00000 + 59 Torsion 3 8 6 4 179.33411 0.00000 + 60 Torsion 4 1 2 6 16.41201 -0.00000 + 61 Torsion 4 1 2 7 -105.01096 0.00001 + 62 Torsion 4 1 6 8 60.64321 0.00001 + 63 Torsion 4 5 1 6 -40.32452 -0.00000 + 64 Torsion 4 5 1 7 -114.76930 0.00000 + 65 Torsion 4 6 1 5 34.29308 -0.00001 + 66 Torsion 4 6 1 7 122.70281 -0.00000 + 67 Torsion 4 6 2 7 82.25006 0.00000 + 68 Torsion 5 1 2 6 54.91973 -0.00001 + 69 Torsion 5 1 2 7 -66.50324 -0.00000 + 70 Torsion 5 1 4 6 -121.69499 -0.00000 + 71 Torsion 5 1 6 8 94.93629 -0.00000 + 72 Torsion 5 4 1 6 121.69499 0.00000 + 73 Torsion 5 4 1 7 66.62573 -0.00000 + 74 Torsion 5 4 6 8 95.69026 -0.00001 + 75 Torsion 6 1 2 7 -121.42297 0.00001 + 76 Torsion 6 2 1 7 121.42297 -0.00001 + 77 Torsion 6 4 1 7 -55.06925 -0.00000 + 78 Torsion 7 1 6 8 -176.65398 0.00000 + 79 Torsion 7 2 6 8 -95.10160 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 339.0 - Time prior to 1st pass: 339.0 + Time after variat. SCF: 297.0 + Time prior to 1st pass: 297.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343303637 -5.19D+01 3.73D-05 1.72D-07 298.0 + 2.00D-05 2.08D-07 + d= 0,ls=0.0,diis 2 -31.9343304994 -1.36D-07 1.97D-05 2.38D-08 298.8 + 4.43D-06 1.27D-08 + d= 0,ls=0.0,diis 3 -31.9343304853 1.40D-08 1.35D-05 2.88D-08 299.7 + 2.36D-06 1.62D-08 + d= 0,ls=0.0,diis 4 -31.9343305335 -4.81D-08 1.58D-06 4.51D-10 300.6 + 3.77D-07 2.84D-10 + d= 0,ls=0.0,diis 5 -31.9343305342 -7.53D-10 4.47D-07 2.85D-11 301.5 + 1.18D-07 1.76D-11 - Total DFT energy = -31.934165097845 - One electron energy = -78.894177800657 - Coulomb energy = 35.358563650235 - Exchange-Corr. energy = -8.392586292095 - Nuclear repulsion energy = 19.994035344672 + Total DFT energy = -31.934330534203 + One electron energy = -78.891753339293 + Coulomb energy = 35.356577356085 + Exchange-Corr. energy = -8.392652504045 + Nuclear repulsion energy = 19.993497953050 - Numeric. integr. density = 14.999994641103 + Numeric. integr. density = 15.000000148697 - Total iterative time = 3.7s + Total iterative time = 4.5s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.1D-07 hess= 1.5D-07 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 36 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10299253 0.96292766 1.41463636 + 2 h 1.0000 -1.36436133 0.15259938 0.48015157 + 3 h 1.0000 -0.82726211 -3.18443939 -0.60754878 + 4 h 1.0000 1.35667536 -0.20276178 0.53994576 + 5 li 3.0000 2.11043703 0.99711251 -0.67330314 + 6 li 3.0000 -0.15549082 -1.26845962 0.09545715 + 7 li 3.0000 -1.72541335 1.49763902 -0.76216795 + 8 h 1.0000 -0.06000434 -3.29059587 -0.62472169 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9934979530 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1939307521 0.0802397812 0.0220987464 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330534203 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7397,44 +8943,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000035 -0.000014 0.000072 - 2 h -2.594347 0.045749 0.994550 -0.000015 -0.000020 -0.000018 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000004 -0.000006 - 4 h 2.594897 0.097501 0.984082 0.000056 -0.000050 -0.000176 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000000 0.000000 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.194628 1.819669 2.673275 -0.000078 0.000036 0.000024 + 2 h -2.578269 0.288371 0.907355 0.000008 -0.000001 0.000061 + 3 h -1.563299 -6.017718 -1.148101 0.000210 -0.000052 -0.000009 + 4 h 2.563745 -0.383164 1.020350 -0.000007 -0.000001 -0.000017 + 5 li 3.988148 1.884269 -1.272358 0.000027 -0.000003 -0.000009 + 6 li -0.293835 -2.397041 0.180388 0.000060 0.000005 -0.000043 + 7 li -3.260558 2.830127 -1.440289 0.000023 0.000001 -0.000005 + 8 h -0.113392 -6.218325 -1.180553 -0.000244 0.000014 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 5 xyz: 1(+) wall time: 345.4 date: Fri Apr 8 13:05:50 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 36 -31.93433053 -2.7D-07 0.00022 0.00003 0.00208 0.00418 304.1 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91912 -0.00001 + 2 Stretch 1 4 1.92240 0.00002 + 3 Stretch 1 5 2.89663 0.00002 + 4 Stretch 1 6 2.60502 0.00002 + 5 Stretch 1 7 2.89266 -0.00001 + 6 Stretch 2 6 1.90493 0.00001 + 7 Stretch 2 7 1.86624 0.00000 + 8 Stretch 3 8 0.77476 -0.00022 + 9 Stretch 4 5 1.86543 0.00001 + 10 Stretch 4 6 1.90261 0.00001 + 11 Stretch 6 8 2.14868 0.00004 + 12 Bend 1 2 6 85.87729 0.00001 + 13 Bend 1 2 7 99.65692 -0.00001 + 14 Bend 1 4 5 99.75339 0.00000 + 15 Bend 1 4 6 85.84965 0.00000 + 16 Bend 1 5 4 40.84957 0.00000 + 17 Bend 1 6 8 166.27555 0.00001 + 18 Bend 1 6 2 47.28980 -0.00001 + 19 Bend 1 6 4 47.39395 0.00000 + 20 Bend 1 7 2 40.84723 -0.00000 + 21 Bend 2 1 4 91.20554 -0.00000 + 22 Bend 2 1 5 100.59582 0.00000 + 23 Bend 2 1 6 46.83291 0.00000 + 24 Bend 2 1 7 39.49585 0.00001 + 25 Bend 2 6 8 142.93430 0.00001 + 26 Bend 2 6 4 92.25491 -0.00001 + 27 Bend 3 8 6 79.60761 0.00002 + 28 Bend 4 1 5 39.39704 -0.00000 + 29 Bend 4 1 6 46.75641 -0.00000 + 30 Bend 4 1 7 100.48044 -0.00000 + 31 Bend 4 6 8 124.75861 0.00000 + 32 Bend 5 1 6 73.37267 -0.00000 + 33 Bend 5 1 7 83.88275 -0.00000 + 34 Bend 5 4 6 121.97066 0.00000 + 35 Bend 6 1 7 73.41369 0.00000 + 36 Bend 6 2 7 121.73505 -0.00001 + 37 Torsion 1 2 6 8 166.26037 0.00000 + 38 Torsion 1 2 6 4 -16.59535 0.00000 + 39 Torsion 1 4 6 8 -165.52790 -0.00001 + 40 Torsion 1 4 6 2 16.56678 -0.00000 + 41 Torsion 1 5 4 6 91.18737 0.00000 + 42 Torsion 1 6 8 3 128.38746 -0.00001 + 43 Torsion 1 6 2 7 98.81073 -0.00000 + 44 Torsion 1 6 4 5 -98.91283 -0.00000 + 45 Torsion 1 7 2 6 -91.11678 -0.00001 + 46 Torsion 2 1 4 5 105.31691 0.00000 + 47 Torsion 2 1 4 6 -16.43146 0.00000 + 48 Torsion 2 1 5 4 -78.81122 0.00000 + 49 Torsion 2 1 6 8 -142.88735 0.00001 + 50 Torsion 2 1 6 4 157.18581 0.00000 + 51 Torsion 2 6 8 3 -4.25538 -0.00000 + 52 Torsion 2 6 1 4 -157.18581 -0.00000 + 53 Torsion 2 6 1 5 -122.90338 -0.00000 + 54 Torsion 2 6 1 7 -34.45592 -0.00001 + 55 Torsion 2 6 4 5 -82.34605 -0.00001 + 56 Torsion 2 7 1 4 79.00061 0.00000 + 57 Torsion 2 7 1 5 114.88482 -0.00000 + 58 Torsion 2 7 1 6 40.45132 0.00000 + 59 Torsion 3 8 6 4 179.21859 0.00000 + 60 Torsion 4 1 2 6 16.41029 -0.00000 + 61 Torsion 4 1 2 7 -105.10135 0.00000 + 62 Torsion 4 1 6 8 59.92684 0.00000 + 63 Torsion 4 5 1 6 -40.27671 0.00000 + 64 Torsion 4 5 1 7 -114.75420 -0.00000 + 65 Torsion 4 6 1 5 34.28243 -0.00000 + 66 Torsion 4 6 1 7 122.72989 -0.00000 + 67 Torsion 4 6 2 7 82.21537 0.00000 + 68 Torsion 5 1 2 6 54.92861 -0.00001 + 69 Torsion 5 1 2 7 -66.58302 0.00000 + 70 Torsion 5 1 4 6 -121.74837 -0.00000 + 71 Torsion 5 1 6 8 94.20927 0.00000 + 72 Torsion 5 4 1 6 121.74837 0.00000 + 73 Torsion 5 4 1 7 66.67314 -0.00000 + 74 Torsion 5 4 6 8 95.55927 -0.00001 + 75 Torsion 6 1 2 7 -121.51164 0.00001 + 76 Torsion 6 2 1 7 121.51164 -0.00001 + 77 Torsion 6 4 1 7 -55.07523 -0.00000 + 78 Torsion 7 1 6 8 -177.34327 -0.00000 + 79 Torsion 7 2 6 8 -94.92890 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 345.5 - Time prior to 1st pass: 345.5 + Time after variat. SCF: 304.2 + Time prior to 1st pass: 304.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343304304 -5.19D+01 7.16D-05 4.64D-07 305.1 + 3.56D-05 6.04D-07 + d= 0,ls=0.0,diis 2 -31.9343308261 -3.96D-07 3.79D-05 8.27D-08 306.0 + 8.40D-06 4.35D-08 + d= 0,ls=0.0,diis 3 -31.9343307820 4.41D-08 2.51D-05 9.88D-08 306.8 + 4.27D-06 5.55D-08 + d= 0,ls=0.0,diis 4 -31.9343309485 -1.66D-07 2.39D-06 1.12D-09 307.7 + 6.56D-07 7.25D-10 + d= 0,ls=0.0,diis 5 -31.9343309503 -1.81D-09 6.75D-07 7.60D-11 308.6 + 2.01D-07 5.14D-11 - Total DFT energy = -31.934165579990 - One electron energy = -78.878789261191 - Coulomb energy = 35.350886172830 - Exchange-Corr. energy = -8.392300540528 - Nuclear repulsion energy = 19.986038048899 + Total DFT energy = -31.934330950290 + One electron energy = -78.888902571379 + Coulomb energy = 35.355279532388 + Exchange-Corr. energy = -8.392671141095 + Nuclear repulsion energy = 19.991963229796 - Numeric. integr. density = 14.999995501158 + Numeric. integr. density = 15.000000189479 - Total iterative time = 3.6s + Total iterative time = 4.4s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-6.7D-07 hess= 2.6D-07 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 37 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10381914 0.96450308 1.41311866 + 2 h 1.0000 -1.36516116 0.15402635 0.48023588 + 3 h 1.0000 -0.82450652 -3.18537945 -0.61016056 + 4 h 1.0000 1.35467836 -0.20441672 0.53970290 + 5 li 3.0000 2.11078026 0.99393220 -0.67405067 + 6 li 3.0000 -0.15826793 -1.26884606 0.09778345 + 7 li 3.0000 -1.72665516 1.50070643 -0.76049842 + 8 h 1.0000 -0.05711400 -3.29050391 -0.62368193 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9919632298 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1831627613 0.0843067872 0.0286393787 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934330950290 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7444,44 +9169,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000028 0.000009 0.000046 - 2 h -2.594347 0.045749 0.994550 -0.000006 0.000000 0.000004 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 -0.000039 0.000021 0.000027 - 5 li 3.691324 -2.300289 -1.347195 0.000083 -0.000053 -0.000077 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.196190 1.822647 2.670407 -0.000061 0.000038 0.000017 + 2 h -2.579781 0.291068 0.907514 0.000021 -0.000027 0.000053 + 3 h -1.558091 -6.019494 -1.153036 0.000264 -0.000063 -0.000011 + 4 h 2.559971 -0.386292 1.019891 -0.000056 -0.000014 -0.000005 + 5 li 3.988796 1.878260 -1.273771 0.000032 0.000004 -0.000021 + 6 li -0.299083 -2.397771 0.184784 0.000075 0.000017 -0.000023 + 7 li -3.262905 2.835924 -1.437134 0.000018 0.000025 -0.000005 + 8 h -0.107930 -6.218151 -1.178588 -0.000293 0.000020 -0.000005 + + no constraints, skipping 0.000000000000000E+000 - atom: 5 xyz: 1(-) wall time: 351.8 date: Fri Apr 8 13:05:56 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 37 -31.93433095 -4.2D-07 0.00027 0.00003 0.00340 0.00603 311.2 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.91965 -0.00001 + 2 Stretch 1 4 1.92195 0.00001 + 3 Stretch 1 5 2.89569 0.00002 + 4 Stretch 1 6 2.60512 0.00001 + 5 Stretch 1 7 2.89184 -0.00001 + 6 Stretch 2 6 1.90458 0.00001 + 7 Stretch 2 7 1.86645 0.00001 + 8 Stretch 3 8 0.77468 -0.00027 + 9 Stretch 4 5 1.86572 0.00002 + 10 Stretch 4 6 1.90192 -0.00001 + 11 Stretch 6 8 2.14892 0.00004 + 12 Bend 1 2 6 85.87626 0.00001 + 13 Bend 1 2 7 99.59211 -0.00001 + 14 Bend 1 4 5 99.71527 -0.00000 + 15 Bend 1 4 6 85.88555 0.00001 + 16 Bend 1 5 4 40.85956 -0.00000 + 17 Bend 1 6 8 166.24023 0.00001 + 18 Bend 1 6 2 47.30446 -0.00001 + 19 Bend 1 6 4 47.37961 0.00000 + 20 Bend 1 7 2 40.88429 -0.00000 + 21 Bend 2 1 4 91.16963 -0.00001 + 22 Bend 2 1 5 100.62540 -0.00000 + 23 Bend 2 1 6 46.81927 0.00000 + 24 Bend 2 1 7 39.52361 0.00001 + 25 Bend 2 6 8 143.13805 0.00001 + 26 Bend 2 6 4 92.25302 -0.00001 + 27 Bend 3 8 6 79.62127 0.00002 + 28 Bend 4 1 5 39.42517 0.00000 + 29 Bend 4 1 6 46.73484 -0.00001 + 30 Bend 4 1 7 100.55362 -0.00000 + 31 Bend 4 6 8 124.54691 0.00000 + 32 Bend 5 1 6 73.41206 -0.00000 + 33 Bend 5 1 7 83.97601 -0.00001 + 34 Bend 5 4 6 122.05178 0.00000 + 35 Bend 6 1 7 73.48737 0.00001 + 36 Bend 6 2 7 121.88897 -0.00000 + 37 Torsion 1 2 6 8 166.52584 0.00000 + 38 Torsion 1 2 6 4 -16.59880 0.00000 + 39 Torsion 1 4 6 8 -165.69703 -0.00001 + 40 Torsion 1 4 6 2 16.57817 -0.00000 + 41 Torsion 1 5 4 6 91.22124 0.00001 + 42 Torsion 1 6 8 3 129.71540 -0.00001 + 43 Torsion 1 6 2 7 98.73732 -0.00000 + 44 Torsion 1 6 4 5 -98.89219 -0.00000 + 45 Torsion 1 7 2 6 -91.10309 -0.00001 + 46 Torsion 2 1 4 5 105.40073 0.00000 + 47 Torsion 2 1 4 6 -16.43479 0.00000 + 48 Torsion 2 1 5 4 -78.72692 0.00001 + 49 Torsion 2 1 6 8 -144.00813 0.00001 + 50 Torsion 2 1 6 4 157.17536 0.00000 + 51 Torsion 2 6 8 3 -4.23032 -0.00000 + 52 Torsion 2 6 1 4 -157.17536 -0.00000 + 53 Torsion 2 6 1 5 -122.91442 -0.00000 + 54 Torsion 2 6 1 7 -34.39877 -0.00001 + 55 Torsion 2 6 4 5 -82.31402 -0.00001 + 56 Torsion 2 7 1 4 78.86087 -0.00000 + 57 Torsion 2 7 1 5 114.78742 -0.00000 + 58 Torsion 2 7 1 6 40.34084 0.00000 + 59 Torsion 3 8 6 4 179.56122 0.00000 + 60 Torsion 4 1 2 6 16.41140 -0.00000 + 61 Torsion 4 1 2 7 -105.25495 -0.00000 + 62 Torsion 4 1 6 8 58.81650 0.00000 + 63 Torsion 4 5 1 6 -40.20388 0.00001 + 64 Torsion 4 5 1 7 -114.73108 -0.00000 + 65 Torsion 4 6 1 5 34.26094 0.00000 + 66 Torsion 4 6 1 7 122.77660 -0.00001 + 67 Torsion 4 6 2 7 82.13853 -0.00000 + 68 Torsion 5 1 2 6 54.94307 -0.00000 + 69 Torsion 5 1 2 7 -66.72328 -0.00000 + 70 Torsion 5 1 4 6 -121.83552 -0.00000 + 71 Torsion 5 1 6 8 93.07744 0.00000 + 72 Torsion 5 4 1 6 121.83552 0.00000 + 73 Torsion 5 4 1 7 66.75251 -0.00000 + 74 Torsion 5 4 6 8 95.41078 -0.00001 + 75 Torsion 6 1 2 7 -121.66635 0.00000 + 76 Torsion 6 2 1 7 121.66635 -0.00000 + 77 Torsion 6 4 1 7 -55.08301 -0.00001 + 78 Torsion 7 1 6 8 -178.40690 -0.00000 + 79 Torsion 7 2 6 8 -94.73684 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 352.0 - Time prior to 1st pass: 352.0 + Time after variat. SCF: 311.3 + Time prior to 1st pass: 311.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343303042 -5.19D+01 9.46D-05 1.32D-06 312.3 + 4.54D-05 1.53D-06 + d= 0,ls=0.0,diis 2 -31.9343312049 -9.01D-07 4.90D-05 1.19D-07 313.2 + 1.11D-05 6.34D-08 + d= 0,ls=0.0,diis 3 -31.9343310749 1.30D-07 3.37D-05 1.82D-07 314.1 + 5.82D-06 1.02D-07 + d= 0,ls=0.0,diis 4 -31.9343313793 -3.04D-07 2.97D-06 1.78D-09 315.0 + 8.81D-07 1.19D-09 + d= 0,ls=0.0,diis 5 -31.9343313821 -2.85D-09 7.85D-07 1.12D-10 315.9 + 2.42D-07 8.09D-11 - Total DFT energy = -31.934165556472 - One electron energy = -78.904304120082 - Coulomb energy = 35.363534415789 - Exchange-Corr. energy = -8.392689741644 - Nuclear repulsion energy = 19.999293889465 + Total DFT energy = -31.934331382138 + One electron energy = -78.887240807891 + Coulomb energy = 35.354532444443 + Exchange-Corr. energy = -8.392652117662 + Nuclear repulsion energy = 19.991029098972 - Numeric. integr. density = 14.999994716561 + Numeric. integr. density = 15.000000306795 - Total iterative time = 3.8s + Total iterative time = 4.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-7.4D-07 hess= 3.1D-07 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 38 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10506648 0.96608411 1.41124308 + 2 h 1.0000 -1.36645526 0.15546540 0.48042862 + 3 h 1.0000 -0.82090621 -3.18455153 -0.61611507 + 4 h 1.0000 1.35258180 -0.20655806 0.53901255 + 5 li 3.0000 2.11103292 0.98971225 -0.67518786 + 6 li 3.0000 -0.16180678 -1.26940455 0.10046918 + 7 li 3.0000 -1.72849703 1.50415640 -0.75816450 + 8 h 1.0000 -0.05344296 -3.29088211 -0.61923670 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9910290990 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1684958278 0.0852613400 0.0362242701 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331382138 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7491,44 +9395,223 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000029 -0.000019 -0.000023 - 2 h -2.594347 0.045749 0.994550 0.000001 -0.000008 -0.000004 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000002 -0.000001 - 4 h 2.594897 0.097501 0.994082 0.000043 -0.000029 -0.000029 - 5 li 3.671324 -2.300289 -1.347195 -0.000085 0.000056 0.000079 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.198547 1.825634 2.666863 -0.000034 0.000039 0.000013 + 2 h -2.582226 0.293787 0.907878 0.000017 -0.000058 0.000033 + 3 h -1.551288 -6.017930 -1.164289 0.000187 -0.000043 -0.000007 + 4 h 2.556009 -0.390338 1.018586 -0.000088 -0.000016 -0.000003 + 5 li 3.989274 1.870285 -1.275920 0.000029 0.000001 -0.000022 + 6 li -0.305770 -2.398827 0.189859 0.000085 0.000018 -0.000002 + 7 li -3.266386 2.842443 -1.432723 0.000012 0.000049 -0.000003 + 8 h -0.100993 -6.218865 -1.170188 -0.000208 0.000011 -0.000008 + + no constraints, skipping 0.000000000000000E+000 - atom: 5 xyz: 2(+) wall time: 358.6 date: Fri Apr 8 13:06:03 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 38 -31.93433138 -4.3D-07 0.00019 0.00002 0.00496 0.01127 318.6 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92065 -0.00001 + 2 Stretch 1 4 1.92150 0.00000 + 3 Stretch 1 5 2.89442 0.00001 + 4 Stretch 1 6 2.60514 0.00000 + 5 Stretch 1 7 2.89099 -0.00000 + 6 Stretch 2 6 1.90415 0.00000 + 7 Stretch 2 7 1.86659 0.00002 + 8 Stretch 3 8 0.77480 -0.00019 + 9 Stretch 4 5 1.86563 0.00002 + 10 Stretch 4 6 1.90140 -0.00002 + 11 Stretch 6 8 2.14851 0.00003 + 12 Bend 1 2 6 85.86093 0.00000 + 13 Bend 1 2 7 99.51090 -0.00001 + 14 Bend 1 4 5 99.67472 -0.00000 + 15 Bend 1 4 6 85.91330 0.00001 + 16 Bend 1 5 4 40.87592 -0.00000 + 17 Bend 1 6 8 166.10761 0.00000 + 18 Bend 1 6 2 47.33517 -0.00001 + 19 Bend 1 6 4 47.36686 0.00000 + 20 Bend 1 7 2 40.93676 -0.00000 + 21 Bend 2 1 4 91.13799 -0.00001 + 22 Bend 2 1 5 100.66587 -0.00000 + 23 Bend 2 1 6 46.80390 0.00000 + 24 Bend 2 1 7 39.55235 0.00001 + 25 Bend 2 6 8 143.39864 0.00000 + 26 Bend 2 6 4 92.26768 -0.00001 + 27 Bend 3 8 6 79.60515 0.00001 + 28 Bend 4 1 5 39.44936 0.00001 + 29 Bend 4 1 6 46.71984 -0.00001 + 30 Bend 4 1 7 100.64496 -0.00000 + 31 Bend 4 6 8 124.26488 0.00000 + 32 Bend 5 1 6 73.45958 -0.00001 + 33 Bend 5 1 7 84.09431 -0.00001 + 34 Bend 5 4 6 122.14803 0.00000 + 35 Bend 6 1 7 73.57111 0.00001 + 36 Bend 6 2 7 122.07131 0.00000 + 37 Torsion 1 2 6 8 166.70267 0.00000 + 38 Torsion 1 2 6 4 -16.60405 0.00000 + 39 Torsion 1 4 6 8 -165.78967 -0.00000 + 40 Torsion 1 4 6 2 16.59535 -0.00000 + 41 Torsion 1 5 4 6 91.24656 0.00001 + 42 Torsion 1 6 8 3 131.61349 -0.00000 + 43 Torsion 1 6 2 7 98.63612 -0.00001 + 44 Torsion 1 6 4 5 -98.86407 -0.00000 + 45 Torsion 1 7 2 6 -91.06668 -0.00000 + 46 Torsion 2 1 4 5 105.49781 0.00000 + 47 Torsion 2 1 4 6 -16.43883 0.00000 + 48 Torsion 2 1 5 4 -78.63407 0.00001 + 49 Torsion 2 1 6 8 -145.16775 0.00000 + 50 Torsion 2 1 6 4 157.16325 0.00000 + 51 Torsion 2 6 8 3 -3.60423 -0.00000 + 52 Torsion 2 6 1 4 -157.16325 -0.00000 + 53 Torsion 2 6 1 5 -122.93474 0.00000 + 54 Torsion 2 6 1 7 -34.32903 -0.00001 + 55 Torsion 2 6 4 5 -82.26872 -0.00001 + 56 Torsion 2 7 1 4 78.70552 -0.00001 + 57 Torsion 2 7 1 5 114.67376 -0.00001 + 58 Torsion 2 7 1 6 40.21269 -0.00000 + 59 Torsion 3 8 6 4 -179.60520 0.00000 + 60 Torsion 4 1 2 6 16.41553 -0.00001 + 61 Torsion 4 1 2 7 -105.43185 -0.00001 + 62 Torsion 4 1 6 8 57.66900 0.00000 + 63 Torsion 4 5 1 6 -40.12693 0.00001 + 64 Torsion 4 5 1 7 -114.70719 -0.00000 + 65 Torsion 4 6 1 5 34.22851 0.00000 + 66 Torsion 4 6 1 7 122.83422 -0.00001 + 67 Torsion 4 6 2 7 82.03207 -0.00001 + 68 Torsion 5 1 2 6 54.95531 -0.00000 + 69 Torsion 5 1 2 7 -66.89207 -0.00000 + 70 Torsion 5 1 4 6 -121.93664 -0.00000 + 71 Torsion 5 1 6 8 91.89751 0.00001 + 72 Torsion 5 4 1 6 121.93664 0.00000 + 73 Torsion 5 4 1 7 66.84689 -0.00001 + 74 Torsion 5 4 6 8 95.34626 -0.00001 + 75 Torsion 6 1 2 7 -121.84738 -0.00000 + 76 Torsion 6 2 1 7 121.84738 0.00000 + 77 Torsion 6 4 1 7 -55.08975 -0.00001 + 78 Torsion 7 1 6 8 -179.49678 -0.00000 + 79 Torsion 7 2 6 8 -94.66121 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 358.7 - Time prior to 1st pass: 358.7 + Time after variat. SCF: 318.7 + Time prior to 1st pass: 318.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343310479 -5.19D+01 5.54D-05 9.35D-07 319.7 + 2.70D-05 1.00D-06 + d= 0,ls=0.0,diis 2 -31.9343315818 -5.34D-07 2.33D-05 2.54D-08 320.6 + 5.91D-06 1.40D-08 + d= 0,ls=0.0,diis 3 -31.9343315434 3.84D-08 1.70D-05 4.52D-08 321.5 + 2.98D-06 2.53D-08 + d= 0,ls=0.0,diis 4 -31.9343316184 -7.49D-08 1.70D-06 5.67D-10 322.4 + 5.23D-07 3.82D-10 + d= 0,ls=0.0,diis 5 -31.9343316192 -8.93D-10 3.44D-07 2.83D-11 323.3 + 1.13D-07 2.23D-11 - Total DFT energy = -31.934165404307 - One electron energy = -78.900132372389 - Coulomb energy = 35.361422468900 - Exchange-Corr. energy = -8.392647849181 - Nuclear repulsion energy = 19.997192348362 + Total DFT energy = -31.934331619245 + One electron energy = -78.888120272137 + Coulomb energy = 35.354961597575 + Exchange-Corr. energy = -8.392620809103 + Nuclear repulsion energy = 19.991447864420 - Numeric. integr. density = 14.999995106852 + Numeric. integr. density = 15.000000446449 - Total iterative time = 3.7s + Total iterative time = 4.6s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.9D-07 hess= 1.5D-07 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 39 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10596847 0.96676316 1.41026068 + 2 h 1.0000 -1.36729560 0.15594949 0.48073463 + 3 h 1.0000 -0.81890611 -3.18235147 -0.62159378 + 4 h 1.0000 1.35189488 -0.20768176 0.53852647 + 5 li 3.0000 2.11099424 0.98724898 -0.67602473 + 6 li 3.0000 -0.16370908 -1.26977158 0.10207493 + 7 li 3.0000 -1.72973767 1.50525120 -0.75693748 + 8 h 1.0000 -0.05163616 -3.29138610 -0.61459144 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9914478644 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1598800493 0.0812685081 0.0400548035 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331619245 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7538,44 +9621,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000002 -0.000002 0.000014 - 2 h -2.594347 0.045749 0.994550 -0.000009 -0.000006 -0.000015 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000001 0.000004 - 4 h 2.594897 0.097501 0.994082 0.000045 -0.000115 -0.000084 - 5 li 3.681324 -2.290289 -1.347195 -0.000056 0.000122 0.000091 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.200251 1.826917 2.665006 -0.000014 0.000037 0.000013 + 2 h -2.583814 0.294702 0.908457 0.000001 -0.000072 0.000014 + 3 h -1.547508 -6.013772 -1.174642 0.000054 -0.000009 -0.000004 + 4 h 2.554711 -0.392462 1.017667 -0.000081 -0.000007 -0.000012 + 5 li 3.989201 1.865630 -1.277502 0.000020 -0.000009 -0.000012 + 6 li -0.309365 -2.399520 0.192894 0.000079 0.000011 0.000007 + 7 li -3.268730 2.844512 -1.430404 0.000009 0.000053 0.000000 + 8 h -0.097578 -6.219818 -1.161409 -0.000068 -0.000005 -0.000007 + + no constraints, skipping 0.000000000000000E+000 - atom: 5 xyz: 2(-) wall time: 365.1 date: Fri Apr 8 13:06:09 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 39 -31.93433162 -2.4D-07 0.00005 0.00001 0.00360 0.01036 325.9 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92144 -0.00000 + 2 Stretch 1 4 1.92135 -0.00000 + 3 Stretch 1 5 2.89364 0.00001 + 4 Stretch 1 6 2.60503 -0.00000 + 5 Stretch 1 7 2.89077 0.00000 + 6 Stretch 2 6 1.90386 0.00000 + 7 Stretch 2 7 1.86650 0.00002 + 8 Stretch 3 8 0.77501 -0.00005 + 9 Stretch 4 5 1.86527 0.00001 + 10 Stretch 4 6 1.90147 -0.00002 + 11 Stretch 6 8 2.14781 0.00002 + 12 Bend 1 2 6 85.84216 0.00000 + 13 Bend 1 2 7 99.47518 -0.00001 + 14 Bend 1 4 5 99.65671 -0.00000 + 15 Bend 1 4 6 85.91120 0.00001 + 16 Bend 1 5 4 40.88796 -0.00000 + 17 Bend 1 6 8 165.99203 0.00000 + 18 Bend 1 6 2 47.36212 -0.00000 + 19 Bend 1 6 4 47.36440 0.00000 + 20 Bend 1 7 2 40.96627 -0.00000 + 21 Bend 2 1 4 91.13338 -0.00001 + 22 Bend 2 1 5 100.68938 -0.00000 + 23 Bend 2 1 6 46.79572 0.00000 + 24 Bend 2 1 7 39.55855 0.00001 + 25 Bend 2 6 8 143.53398 -0.00000 + 26 Bend 2 6 4 92.28999 -0.00000 + 27 Bend 3 8 6 79.56815 0.00000 + 28 Bend 4 1 5 39.45534 0.00000 + 29 Bend 4 1 6 46.72440 -0.00001 + 30 Bend 4 1 7 100.69092 -0.00000 + 31 Bend 4 6 8 124.10713 0.00000 + 32 Bend 5 1 6 73.48563 -0.00001 + 33 Bend 5 1 7 84.15546 -0.00001 + 34 Bend 5 4 6 122.19136 0.00000 + 35 Bend 6 1 7 73.60302 0.00001 + 36 Bend 6 2 7 122.15617 0.00000 + 37 Torsion 1 2 6 8 166.70996 0.00000 + 38 Torsion 1 2 6 4 -16.60758 0.00000 + 39 Torsion 1 4 6 8 -165.77379 -0.00000 + 40 Torsion 1 4 6 2 16.60695 -0.00000 + 41 Torsion 1 5 4 6 91.24061 0.00001 + 42 Torsion 1 6 8 3 132.85726 -0.00000 + 43 Torsion 1 6 2 7 98.58407 -0.00001 + 44 Torsion 1 6 4 5 -98.84258 -0.00001 + 45 Torsion 1 7 2 6 -91.03690 0.00000 + 46 Torsion 2 1 4 5 105.53944 0.00000 + 47 Torsion 2 1 4 6 -16.44044 0.00000 + 48 Torsion 2 1 5 4 -78.59913 0.00001 + 49 Torsion 2 1 6 8 -145.63603 0.00000 + 50 Torsion 2 1 6 4 157.15769 0.00000 + 51 Torsion 2 6 8 3 -2.82447 -0.00000 + 52 Torsion 2 6 1 4 -157.15769 -0.00000 + 53 Torsion 2 6 1 5 -122.94784 0.00000 + 54 Torsion 2 6 1 7 -34.29270 -0.00001 + 55 Torsion 2 6 4 5 -82.23563 -0.00001 + 56 Torsion 2 7 1 4 78.64223 -0.00001 + 57 Torsion 2 7 1 5 114.62539 -0.00001 + 58 Torsion 2 7 1 6 40.15489 -0.00000 + 59 Torsion 3 8 6 4 -178.81991 0.00000 + 60 Torsion 4 1 2 6 16.42066 -0.00000 + 61 Torsion 4 1 2 7 -105.50926 -0.00001 + 62 Torsion 4 1 6 8 57.20629 0.00000 + 63 Torsion 4 5 1 6 -40.10132 0.00001 + 64 Torsion 4 5 1 7 -114.69713 -0.00000 + 65 Torsion 4 6 1 5 34.20985 0.00000 + 66 Torsion 4 6 1 7 122.86499 -0.00000 + 67 Torsion 4 6 2 7 81.97649 -0.00001 + 68 Torsion 5 1 2 6 54.96055 -0.00000 + 69 Torsion 5 1 2 7 -66.96938 -0.00001 + 70 Torsion 5 1 4 6 -121.97988 -0.00000 + 71 Torsion 5 1 6 8 91.41614 0.00000 + 72 Torsion 5 4 1 6 121.97988 0.00000 + 73 Torsion 5 4 1 7 66.89272 -0.00001 + 74 Torsion 5 4 6 8 95.38363 -0.00001 + 75 Torsion 6 1 2 7 -121.92992 -0.00000 + 76 Torsion 6 2 1 7 121.92992 0.00000 + 77 Torsion 6 4 1 7 -55.08715 -0.00001 + 78 Torsion 7 1 6 8 -179.92872 -0.00000 + 79 Torsion 7 2 6 8 -94.70597 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 365.3 - Time prior to 1st pass: 365.3 + Time after variat. SCF: 326.0 + Time prior to 1st pass: 326.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343316482 -5.19D+01 1.71D-05 1.72D-07 327.0 + 9.52D-06 1.76D-07 + d= 0,ls=0.0,diis 2 -31.9343317381 -8.99D-08 3.41D-06 1.12D-09 327.9 + 1.48D-06 8.25D-10 + d= 0,ls=0.0,diis 3 -31.9343317380 1.09D-10 2.87D-06 9.87D-10 328.8 + 6.06D-07 5.72D-10 - Total DFT energy = -31.934165383349 - One electron energy = -78.882952727926 - Coulomb energy = 35.352994286088 - Exchange-Corr. energy = -8.392342447625 - Nuclear repulsion energy = 19.988135506115 + Total DFT energy = -31.934331737964 + One electron energy = -78.889543545889 + Coulomb energy = 35.355573098051 + Exchange-Corr. energy = -8.392587994430 + Nuclear repulsion energy = 19.992226704304 - Numeric. integr. density = 14.999995116916 + Numeric. integr. density = 15.000000507058 - Total iterative time = 3.7s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.7D-07 hess= 5.0D-08 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 40 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10633445 0.96673133 1.41005123 + 2 h 1.0000 -1.36758586 0.15595246 0.48087723 + 3 h 1.0000 -0.81843461 -3.18086116 -0.62386572 + 4 h 1.0000 1.35208175 -0.20799112 0.53833321 + 5 li 3.0000 2.11090052 0.98663454 -0.67626533 + 6 li 3.0000 -0.16424156 -1.26988721 0.10247078 + 7 li 3.0000 -1.73018008 1.50496017 -0.75672044 + 8 h 1.0000 -0.05130165 -3.29151709 -0.61243167 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9922267043 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1572245125 0.0772889914 0.0406702793 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331737964 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7585,44 +9843,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000001 -0.000008 0.000009 - 2 h -2.594347 0.045749 0.994550 0.000004 -0.000002 0.000014 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000003 -0.000004 - 4 h 2.594897 0.097501 0.994082 -0.000040 0.000106 0.000081 - 5 li 3.681324 -2.310289 -1.347195 0.000053 -0.000119 -0.000088 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.200943 1.826857 2.664610 -0.000005 0.000033 0.000016 + 2 h -2.584363 0.294707 0.908726 -0.000013 -0.000067 0.000002 + 3 h -1.546617 -6.010956 -1.178935 -0.000039 0.000015 -0.000003 + 4 h 2.555064 -0.393046 1.017302 -0.000058 0.000002 -0.000020 + 5 li 3.989024 1.864469 -1.277956 0.000014 -0.000015 -0.000002 + 6 li -0.310372 -2.399739 0.193642 0.000066 0.000003 0.000008 + 7 li -3.269566 2.843962 -1.429994 0.000008 0.000045 0.000003 + 8 h -0.096946 -6.220065 -1.157328 0.000028 -0.000016 -0.000004 + + no constraints, skipping 0.000000000000000E+000 - atom: 5 xyz: 3(+) wall time: 371.7 date: Fri Apr 8 13:06:16 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 40 -31.93433174 -1.2D-07 0.00004 0.00001 0.00145 0.00429 331.3 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92176 0.00000 + 2 Stretch 1 4 1.92139 0.00000 + 3 Stretch 1 5 2.89334 0.00000 + 4 Stretch 1 6 2.60489 0.00000 + 5 Stretch 1 7 2.89091 0.00000 + 6 Stretch 2 6 1.90375 0.00000 + 7 Stretch 2 7 1.86626 0.00002 + 8 Stretch 3 8 0.77516 0.00004 + 9 Stretch 4 5 1.86499 0.00000 + 10 Stretch 4 6 1.90180 -0.00002 + 11 Stretch 6 8 2.14728 0.00000 + 12 Bend 1 2 6 85.83074 -0.00000 + 13 Bend 1 2 7 99.47871 -0.00001 + 14 Bend 1 4 5 99.65084 -0.00000 + 15 Bend 1 4 6 85.89506 0.00001 + 16 Bend 1 5 4 40.89516 -0.00000 + 17 Bend 1 6 8 165.93931 0.00000 + 18 Bend 1 6 2 47.37484 0.00000 + 19 Bend 1 6 4 47.36796 0.00000 + 20 Bend 1 7 2 40.97149 0.00000 + 21 Bend 2 1 4 91.14390 -0.00001 + 22 Bend 2 1 5 100.69784 -0.00000 + 23 Bend 2 1 6 46.79442 0.00000 + 24 Bend 2 1 7 39.54979 0.00001 + 25 Bend 2 6 8 143.56784 -0.00000 + 26 Bend 2 6 4 92.30528 0.00000 + 27 Bend 3 8 6 79.54049 -0.00001 + 28 Bend 4 1 5 39.45400 0.00000 + 29 Bend 4 1 6 46.73698 -0.00001 + 30 Bend 4 1 7 100.69988 -0.00000 + 31 Bend 4 6 8 124.05977 0.00000 + 32 Bend 5 1 6 73.49563 -0.00001 + 33 Bend 5 1 7 84.16836 -0.00000 + 34 Bend 5 4 6 122.19545 0.00000 + 35 Bend 6 1 7 73.59874 0.00001 + 36 Bend 6 2 7 122.16621 0.00000 + 37 Torsion 1 2 6 8 166.66664 0.00000 + 38 Torsion 1 2 6 4 -16.60976 0.00000 + 39 Torsion 1 4 6 8 -165.73639 -0.00000 + 40 Torsion 1 4 6 2 16.61165 -0.00000 + 41 Torsion 1 5 4 6 91.21835 0.00001 + 42 Torsion 1 6 8 3 133.26091 -0.00000 + 43 Torsion 1 6 2 7 98.58133 -0.00001 + 44 Torsion 1 6 4 5 -98.82564 -0.00001 + 45 Torsion 1 7 2 6 -91.02728 0.00001 + 46 Torsion 2 1 4 5 105.54024 0.00000 + 47 Torsion 2 1 4 6 -16.44115 0.00000 + 48 Torsion 2 1 5 4 -78.60491 0.00001 + 49 Torsion 2 1 6 8 -145.68633 0.00000 + 50 Torsion 2 1 6 4 157.15625 0.00000 + 51 Torsion 2 6 8 3 -2.43651 -0.00000 + 52 Torsion 2 6 1 4 -157.15625 -0.00000 + 53 Torsion 2 6 1 5 -122.95016 -0.00000 + 54 Torsion 2 6 1 7 -34.28270 -0.00000 + 55 Torsion 2 6 4 5 -82.21400 -0.00001 + 56 Torsion 2 7 1 4 78.64414 -0.00001 + 57 Torsion 2 7 1 5 114.62790 -0.00001 + 58 Torsion 2 7 1 6 40.15044 -0.00000 + 59 Torsion 3 8 6 4 -178.48390 0.00000 + 60 Torsion 4 1 2 6 16.42522 -0.00000 + 61 Torsion 4 1 2 7 -105.51322 -0.00001 + 62 Torsion 4 1 6 8 57.15742 0.00000 + 63 Torsion 4 5 1 6 -40.10800 0.00001 + 64 Torsion 4 5 1 7 -114.69550 -0.00000 + 65 Torsion 4 6 1 5 34.20609 0.00000 + 66 Torsion 4 6 1 7 122.87354 -0.00000 + 67 Torsion 4 6 2 7 81.97157 -0.00001 + 68 Torsion 5 1 2 6 54.96491 -0.00000 + 69 Torsion 5 1 2 7 -66.97353 -0.00001 + 70 Torsion 5 1 4 6 -121.98139 -0.00000 + 71 Torsion 5 1 6 8 91.36351 0.00000 + 72 Torsion 5 4 1 6 121.98139 0.00000 + 73 Torsion 5 4 1 7 66.90153 -0.00000 + 74 Torsion 5 4 6 8 95.43797 -0.00001 + 75 Torsion 6 1 2 7 -121.93844 -0.00000 + 76 Torsion 6 2 1 7 121.93844 0.00000 + 77 Torsion 6 4 1 7 -55.07986 -0.00001 + 78 Torsion 7 1 6 8 -179.96903 -0.00000 + 79 Torsion 7 2 6 8 -94.75204 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 371.9 - Time prior to 1st pass: 371.9 + Time after variat. SCF: 331.4 + Time prior to 1st pass: 331.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343318148 -5.19D+01 1.16D-05 6.48D-08 332.5 + 7.28D-06 6.69D-08 + d= 0,ls=0.0,diis 2 -31.9343318510 -3.62D-08 4.17D-06 1.80D-09 333.4 + 1.42D-06 1.52D-09 + d= 0,ls=0.0,diis 3 -31.9343318505 4.79D-10 2.76D-06 1.94D-09 334.3 + 7.21D-07 1.48D-09 - Total DFT energy = -31.934165353161 - One electron energy = -78.900327551305 - Coulomb energy = 35.361605542551 - Exchange-Corr. energy = -8.392695487524 - Nuclear repulsion energy = 19.997252143116 + Total DFT energy = -31.934331850529 + One electron energy = -78.890624019621 + Coulomb energy = 35.356086617358 + Exchange-Corr. energy = -8.392583301064 + Nuclear repulsion energy = 19.992788852798 - Numeric. integr. density = 14.999995124476 + Numeric. integr. density = 15.000000561820 - Total iterative time = 3.6s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.4D-07 hess= 3.0D-08 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 41 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10664517 0.96667423 1.40990337 + 2 h 1.0000 -1.36776613 0.15613000 0.48103902 + 3 h 1.0000 -0.81816122 -3.18004368 -0.62519102 + 4 h 1.0000 1.35233971 -0.20825226 0.53820743 + 5 li 3.0000 2.11089109 0.98636710 -0.67632135 + 6 li 3.0000 -0.16479889 -1.26989973 0.10268580 + 7 li 3.0000 -1.73048162 1.50452709 -0.75666817 + 8 h 1.0000 -0.05109515 -3.29148084 -0.61120580 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9927888528 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1551171861 0.0743782843 0.0409099255 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934331850529 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7632,44 +10065,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000043 -0.000005 -0.000015 - 2 h -2.594347 0.045749 0.994550 -0.000009 -0.000019 0.000010 - 3 h -0.055571 5.922488 -1.947428 -0.000001 -0.000002 -0.000002 - 4 h 2.594897 0.097501 0.994082 0.000046 -0.000089 -0.000096 - 5 li 3.681324 -2.300289 -1.337195 -0.000079 0.000091 0.000132 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.201530 1.826749 2.664331 -0.000000 0.000030 0.000014 + 2 h -2.584703 0.295043 0.909032 -0.000023 -0.000055 -0.000007 + 3 h -1.546101 -6.009411 -1.181440 -0.000097 0.000029 -0.000003 + 4 h 2.555551 -0.393540 1.017065 -0.000033 0.000007 -0.000025 + 5 li 3.989006 1.863964 -1.278062 0.000008 -0.000016 0.000008 + 6 li -0.311425 -2.399763 0.194048 0.000050 -0.000004 0.000007 + 7 li -3.270136 2.843144 -1.429895 0.000008 0.000032 0.000009 + 8 h -0.096556 -6.219997 -1.155011 0.000088 -0.000023 -0.000002 + + no constraints, skipping 0.000000000000000E+000 - atom: 5 xyz: 3(-) wall time: 378.1 date: Fri Apr 8 13:06:22 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 41 -31.93433185 -1.1D-07 0.00010 0.00001 0.00087 0.00250 336.9 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92189 0.00001 + 2 Stretch 1 4 1.92147 0.00000 + 3 Stretch 1 5 2.89305 -0.00000 + 4 Stretch 1 6 2.60476 0.00000 + 5 Stretch 1 7 2.89108 0.00000 + 6 Stretch 2 6 1.90364 0.00000 + 7 Stretch 2 7 1.86592 0.00001 + 8 Stretch 3 8 0.77524 0.00010 + 9 Stretch 4 5 1.86483 -0.00000 + 10 Stretch 4 6 1.90223 -0.00001 + 11 Stretch 6 8 2.14694 -0.00001 + 12 Bend 1 2 6 85.82479 -0.00000 + 13 Bend 1 2 7 99.49421 -0.00001 + 14 Bend 1 4 5 99.63995 0.00000 + 15 Bend 1 4 6 85.87546 0.00000 + 16 Bend 1 5 4 40.90381 0.00000 + 17 Bend 1 6 8 165.89929 0.00000 + 18 Bend 1 6 2 47.38162 0.00000 + 19 Bend 1 6 4 47.37214 0.00000 + 20 Bend 1 7 2 40.96965 0.00000 + 21 Bend 2 1 4 91.15828 -0.00001 + 22 Bend 2 1 5 100.70940 -0.00000 + 23 Bend 2 1 6 46.79359 -0.00000 + 24 Bend 2 1 7 39.53614 0.00000 + 25 Bend 2 6 8 143.60275 -0.00000 + 26 Bend 2 6 4 92.31619 0.00000 + 27 Bend 3 8 6 79.52801 -0.00001 + 28 Bend 4 1 5 39.45624 -0.00000 + 29 Bend 4 1 6 46.75240 -0.00001 + 30 Bend 4 1 7 100.70463 -0.00000 + 31 Bend 4 6 8 124.01497 0.00000 + 32 Bend 5 1 6 73.50941 -0.00000 + 33 Bend 5 1 7 84.17759 -0.00000 + 34 Bend 5 4 6 122.19704 0.00000 + 35 Bend 6 1 7 73.58637 0.00000 + 36 Bend 6 2 7 122.16383 0.00000 + 37 Torsion 1 2 6 8 166.64389 0.00000 + 38 Torsion 1 2 6 4 -16.60970 -0.00000 + 39 Torsion 1 4 6 8 -165.71624 -0.00000 + 40 Torsion 1 4 6 2 16.61230 0.00000 + 41 Torsion 1 5 4 6 91.18831 0.00001 + 42 Torsion 1 6 8 3 133.53577 -0.00000 + 43 Torsion 1 6 2 7 98.59586 -0.00001 + 44 Torsion 1 6 4 5 -98.80054 -0.00000 + 45 Torsion 1 7 2 6 -91.02954 0.00001 + 46 Torsion 2 1 4 5 105.54005 0.00000 + 47 Torsion 2 1 4 6 -16.43968 0.00000 + 48 Torsion 2 1 5 4 -78.61460 0.00001 + 49 Torsion 2 1 6 8 -145.76199 0.00000 + 50 Torsion 2 1 6 4 157.15813 0.00000 + 51 Torsion 2 6 8 3 -2.21767 -0.00000 + 52 Torsion 2 6 1 4 -157.15813 -0.00000 + 53 Torsion 2 6 1 5 -122.95226 -0.00000 + 54 Torsion 2 6 1 7 -34.27520 -0.00000 + 55 Torsion 2 6 4 5 -82.18824 -0.00000 + 56 Torsion 2 7 1 4 78.65558 -0.00001 + 57 Torsion 2 7 1 5 114.64402 -0.00001 + 58 Torsion 2 7 1 6 40.15445 -0.00000 + 59 Torsion 3 8 6 4 -178.29468 0.00000 + 60 Torsion 4 1 2 6 16.42826 -0.00000 + 61 Torsion 4 1 2 7 -105.50714 -0.00000 + 62 Torsion 4 1 6 8 57.07987 0.00000 + 63 Torsion 4 5 1 6 -40.11766 0.00000 + 64 Torsion 4 5 1 7 -114.68935 -0.00000 + 65 Torsion 4 6 1 5 34.20587 -0.00000 + 66 Torsion 4 6 1 7 122.88293 -0.00000 + 67 Torsion 4 6 2 7 81.98616 -0.00001 + 68 Torsion 5 1 2 6 54.97190 -0.00000 + 69 Torsion 5 1 2 7 -66.96350 -0.00001 + 70 Torsion 5 1 4 6 -121.97973 -0.00000 + 71 Torsion 5 1 6 8 91.28574 0.00000 + 72 Torsion 5 4 1 6 121.97973 0.00000 + 73 Torsion 5 4 1 7 66.91249 -0.00000 + 74 Torsion 5 4 6 8 95.48321 -0.00001 + 75 Torsion 6 1 2 7 -121.93540 -0.00000 + 76 Torsion 6 2 1 7 121.93540 0.00000 + 77 Torsion 6 4 1 7 -55.06724 -0.00000 + 78 Torsion 7 1 6 8 179.96280 0.00000 + 79 Torsion 7 2 6 8 -94.76024 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 378.3 - Time prior to 1st pass: 378.3 + Time after variat. SCF: 337.0 + Time prior to 1st pass: 337.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343319759 -5.19D+01 1.18D-05 4.11D-08 338.0 + 9.19D-06 4.37D-08 + d= 0,ls=0.0,diis 2 -31.9343320051 -2.91D-08 3.72D-06 5.95D-09 338.9 + 2.11D-06 5.42D-09 + d= 0,ls=0.0,diis 3 -31.9343320087 -3.60D-09 2.39D-06 2.76D-09 339.7 + 8.85D-07 2.38D-09 - Total DFT energy = -31.934165316782 - One electron energy = -78.882759644376 - Coulomb energy = 35.352813236922 - Exchange-Corr. energy = -8.392295169468 - Nuclear repulsion energy = 19.988076260140 + Total DFT energy = -31.934332008671 + One electron energy = -78.891755484668 + Coulomb energy = 35.356574813268 + Exchange-Corr. energy = -8.392585377673 + Nuclear repulsion energy = 19.993434040402 - Numeric. integr. density = 14.999995120289 + Numeric. integr. density = 15.000000639055 - Total iterative time = 3.6s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.2D-07 hess= 5.7D-08 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 42 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10704782 0.96649305 1.40977922 + 2 h 1.0000 -1.36784175 0.15668509 0.48118044 + 3 h 1.0000 -0.81793263 -3.17975463 -0.62578580 + 4 h 1.0000 1.35269100 -0.20864871 0.53821501 + 5 li 3.0000 2.11085478 0.98631610 -0.67625742 + 6 li 3.0000 -0.16563390 -1.26983983 0.10282654 + 7 li 3.0000 -1.73076144 1.50391279 -0.75678455 + 8 h 1.0000 -0.05085092 -3.29114194 -0.61072416 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9934340404 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1522882585 0.0714054372 0.0407744001 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332008671 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7679,44 +10287,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000042 -0.000005 0.000038 - 2 h -2.594347 0.045749 0.994550 0.000004 0.000011 -0.000010 - 3 h -0.055571 5.922488 -1.947428 0.000001 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 -0.000040 0.000079 0.000094 - 5 li 3.681324 -2.300289 -1.357195 0.000076 -0.000088 -0.000130 - 6 li -0.023366 2.433125 0.175263 0.000000 0.000000 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.202291 1.826407 2.664096 0.000003 0.000019 0.000010 + 2 h -2.584846 0.296092 0.909299 -0.000028 -0.000027 -0.000021 + 3 h -1.545669 -6.008865 -1.182564 -0.000116 0.000034 -0.000003 + 4 h 2.556215 -0.394289 1.017079 -0.000002 0.000010 -0.000025 + 5 li 3.988937 1.863867 -1.277941 0.000003 -0.000011 0.000016 + 6 li -0.313003 -2.399649 0.194314 0.000025 -0.000010 0.000006 + 7 li -3.270665 2.841983 -1.430115 0.000007 0.000007 0.000017 + 8 h -0.096094 -6.219356 -1.154101 0.000108 -0.000022 -0.000000 + + no constraints, skipping 0.000000000000000E+000 - atom: 6 xyz: 1(+) wall time: 384.6 date: Fri Apr 8 13:06:29 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 42 -31.93433201 -1.6D-07 0.00012 0.00001 0.00066 0.00158 342.3 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92182 0.00001 + 2 Stretch 1 4 1.92151 0.00000 + 3 Stretch 1 5 2.89261 -0.00000 + 4 Stretch 1 6 2.60455 0.00000 + 5 Stretch 1 7 2.89143 -0.00000 + 6 Stretch 2 6 1.90353 0.00000 + 7 Stretch 2 7 1.86529 -0.00000 + 8 Stretch 3 8 0.77527 0.00012 + 9 Stretch 4 5 1.86486 -0.00001 + 10 Stretch 4 6 1.90289 0.00000 + 11 Stretch 6 8 2.14662 -0.00001 + 12 Bend 1 2 6 85.82119 -0.00000 + 13 Bend 1 2 7 99.53551 -0.00000 + 14 Bend 1 4 5 99.61701 0.00000 + 15 Bend 1 4 6 85.84742 -0.00000 + 16 Bend 1 5 4 40.91571 0.00000 + 17 Bend 1 6 8 165.85991 0.00000 + 18 Bend 1 6 2 47.38405 0.00000 + 19 Bend 1 6 4 47.37622 0.00000 + 20 Bend 1 7 2 40.95581 0.00000 + 21 Bend 2 1 4 91.18258 -0.00000 + 22 Bend 2 1 5 100.72331 -0.00000 + 23 Bend 2 1 6 46.79476 -0.00000 + 24 Bend 2 1 7 39.50869 -0.00000 + 25 Bend 2 6 8 143.65859 -0.00001 + 26 Bend 2 6 4 92.32263 0.00000 + 27 Bend 3 8 6 79.52912 -0.00001 + 28 Bend 4 1 5 39.46728 -0.00000 + 29 Bend 4 1 6 46.77635 -0.00000 + 30 Bend 4 1 7 100.70998 -0.00000 + 31 Bend 4 6 8 123.95254 0.00000 + 32 Bend 5 1 6 73.53279 -0.00000 + 33 Bend 5 1 7 84.18376 0.00000 + 34 Bend 5 4 6 122.19007 0.00000 + 35 Bend 6 1 7 73.56344 -0.00000 + 36 Bend 6 2 7 122.15661 0.00000 + 37 Torsion 1 2 6 8 166.65040 0.00000 + 38 Torsion 1 2 6 4 -16.61020 -0.00000 + 39 Torsion 1 4 6 8 -165.71641 -0.00000 + 40 Torsion 1 4 6 2 16.61235 0.00000 + 41 Torsion 1 5 4 6 91.13899 0.00000 + 42 Torsion 1 6 8 3 133.77779 -0.00000 + 43 Torsion 1 6 2 7 98.64225 -0.00001 + 44 Torsion 1 6 4 5 -98.75571 -0.00000 + 45 Torsion 1 7 2 6 -91.05004 0.00001 + 46 Torsion 2 1 4 5 105.52838 0.00000 + 47 Torsion 2 1 4 6 -16.43946 -0.00000 + 48 Torsion 2 1 5 4 -78.64135 0.00000 + 49 Torsion 2 1 6 8 -145.93822 0.00000 + 50 Torsion 2 1 6 4 157.15911 -0.00000 + 51 Torsion 2 6 8 3 -2.15212 -0.00000 + 52 Torsion 2 6 1 4 -157.15911 0.00000 + 53 Torsion 2 6 1 5 -122.94378 -0.00000 + 54 Torsion 2 6 1 7 -34.26015 0.00000 + 55 Torsion 2 6 4 5 -82.14336 0.00000 + 56 Torsion 2 7 1 4 78.67642 -0.00000 + 57 Torsion 2 7 1 5 114.67761 -0.00000 + 58 Torsion 2 7 1 6 40.16482 -0.00000 + 59 Torsion 3 8 6 4 -178.22358 0.00000 + 60 Torsion 4 1 2 6 16.43436 0.00000 + 61 Torsion 4 1 2 7 -105.49394 -0.00000 + 62 Torsion 4 1 6 8 56.90267 0.00000 + 63 Torsion 4 5 1 6 -40.13706 0.00000 + 64 Torsion 4 5 1 7 -114.68256 0.00000 + 65 Torsion 4 6 1 5 34.21533 -0.00000 + 66 Torsion 4 6 1 7 122.89896 0.00000 + 67 Torsion 4 6 2 7 82.03205 -0.00001 + 68 Torsion 5 1 2 6 54.99338 -0.00000 + 69 Torsion 5 1 2 7 -66.93492 -0.00000 + 70 Torsion 5 1 4 6 -121.96784 -0.00000 + 71 Torsion 5 1 6 8 91.11800 -0.00000 + 72 Torsion 5 4 1 6 121.96784 0.00000 + 73 Torsion 5 4 1 7 66.92366 0.00000 + 74 Torsion 5 4 6 8 95.52788 -0.00000 + 75 Torsion 6 1 2 7 -121.92830 -0.00000 + 76 Torsion 6 2 1 7 121.92830 0.00000 + 77 Torsion 6 4 1 7 -55.04418 0.00000 + 78 Torsion 7 1 6 8 179.80163 0.00000 + 79 Torsion 7 2 6 8 -94.70735 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 384.7 - Time prior to 1st pass: 384.7 + Time after variat. SCF: 342.4 + Time prior to 1st pass: 342.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343320647 -5.19D+01 1.57D-05 7.76D-08 343.4 + 1.29D-05 8.56D-08 + d= 0,ls=0.0,diis 2 -31.9343321238 -5.90D-08 4.82D-06 4.68D-09 344.3 + 2.39D-06 4.04D-09 + d= 0,ls=0.0,diis 3 -31.9343321253 -1.56D-09 3.68D-06 3.04D-09 345.2 + 9.58D-07 2.41D-09 - Total DFT energy = -31.934165024986 - One electron energy = -78.891663745861 - Coulomb energy = 35.357271332007 - Exchange-Corr. energy = -8.392498170919 - Nuclear repulsion energy = 19.992725559787 + Total DFT energy = -31.934332125343 + One electron energy = -78.891453650462 + Coulomb energy = 35.356431689237 + Exchange-Corr. energy = -8.392606435687 + Nuclear repulsion energy = 19.993296271570 - Numeric. integr. density = 14.999995109586 + Numeric. integr. density = 15.000000699998 - Total iterative time = 3.7s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.7D-07 hess= 5.6D-08 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 43 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10744954 0.96656068 1.40941346 + 2 h 1.0000 -1.36800792 0.15779072 0.48125408 + 3 h 1.0000 -0.81721739 -3.18080303 -0.62533468 + 4 h 1.0000 1.35246163 -0.20940490 0.53818276 + 5 li 3.0000 2.11097064 0.98587388 -0.67613616 + 6 li 3.0000 -0.16708322 -1.26974613 0.10302618 + 7 li 3.0000 -1.73106243 1.50432819 -0.75658510 + 8 h 1.0000 -0.04993789 -3.29057749 -0.61137124 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9932962716 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1476292286 0.0719138069 0.0413586097 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332125343 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7726,44 +10509,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000019 -0.000004 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000096 -0.000056 0.000017 - 3 h -0.055571 5.922488 -1.947428 -0.000004 -0.000001 0.000000 - 4 h 2.594897 0.097501 0.994082 -0.000094 0.000049 -0.000018 - 5 li 3.681324 -2.300289 -1.347195 -0.000009 0.000022 0.000002 - 6 li -0.013366 2.433125 0.175263 0.000192 0.000008 -0.000007 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.203050 1.826535 2.663405 0.000003 0.000009 0.000002 + 2 h -2.585160 0.298181 0.909438 -0.000023 -0.000001 -0.000030 + 3 h -1.544317 -6.010846 -1.181711 -0.000078 0.000023 -0.000003 + 4 h 2.555782 -0.395718 1.017018 0.000011 0.000006 -0.000017 + 5 li 3.989156 1.863031 -1.277712 0.000004 0.000000 0.000016 + 6 li -0.315741 -2.399472 0.194691 0.000005 -0.000010 0.000007 + 7 li -3.271234 2.842768 -1.429739 0.000007 -0.000013 0.000027 + 8 h -0.094369 -6.218290 -1.155324 0.000071 -0.000014 -0.000001 + + no constraints, skipping 0.000000000000000E+000 - atom: 6 xyz: 1(-) wall time: 391.1 date: Fri Apr 8 13:06:35 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 43 -31.93433213 -1.2D-07 0.00008 0.00001 0.00111 0.00275 347.9 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92160 0.00001 + 2 Stretch 1 4 1.92146 0.00000 + 3 Stretch 1 5 2.89206 -0.00000 + 4 Stretch 1 6 2.60444 0.00000 + 5 Stretch 1 7 2.89152 -0.00001 + 6 Stretch 2 6 1.90345 -0.00000 + 7 Stretch 2 7 1.86473 -0.00001 + 8 Stretch 3 8 0.77522 0.00008 + 9 Stretch 4 5 1.86510 -0.00000 + 10 Stretch 4 6 1.90334 0.00001 + 11 Stretch 6 8 2.14659 -0.00001 + 12 Bend 1 2 6 85.82472 -0.00000 + 13 Bend 1 2 7 99.56702 -0.00000 + 14 Bend 1 4 5 99.58456 0.00000 + 15 Bend 1 4 6 85.83205 -0.00000 + 16 Bend 1 5 4 40.92850 0.00000 + 17 Bend 1 6 8 165.82029 0.00000 + 18 Bend 1 6 2 47.38008 0.00000 + 19 Bend 1 6 4 47.37585 -0.00000 + 20 Bend 1 7 2 40.94417 0.00001 + 21 Bend 2 1 4 91.19861 0.00000 + 22 Bend 2 1 5 100.74393 0.00000 + 23 Bend 2 1 6 46.79520 -0.00000 + 24 Bend 2 1 7 39.48881 -0.00000 + 25 Bend 2 6 8 143.76468 -0.00000 + 26 Bend 2 6 4 92.31900 0.00000 + 27 Bend 3 8 6 79.55288 -0.00001 + 28 Bend 4 1 5 39.48694 -0.00000 + 29 Bend 4 1 6 46.79209 0.00000 + 30 Bend 4 1 7 100.72867 0.00000 + 31 Bend 4 6 8 123.84705 0.00000 + 32 Bend 5 1 6 73.56298 0.00000 + 33 Bend 5 1 7 84.20613 0.00000 + 34 Bend 5 4 6 122.19820 0.00000 + 35 Bend 6 1 7 73.55635 -0.00000 + 36 Bend 6 2 7 122.17409 0.00000 + 37 Torsion 1 2 6 8 166.73244 0.00000 + 38 Torsion 1 2 6 4 -16.60830 -0.00000 + 39 Torsion 1 4 6 8 -165.76755 -0.00000 + 40 Torsion 1 4 6 2 16.60946 0.00000 + 41 Torsion 1 5 4 6 91.10154 -0.00000 + 42 Torsion 1 6 8 3 134.07737 0.00000 + 43 Torsion 1 6 2 7 98.68208 -0.00000 + 44 Torsion 1 6 4 5 -98.70793 0.00000 + 45 Torsion 1 7 2 6 -91.07733 0.00000 + 46 Torsion 2 1 4 5 105.53513 0.00000 + 47 Torsion 2 1 4 6 -16.43795 -0.00000 + 48 Torsion 2 1 5 4 -78.64980 0.00000 + 49 Torsion 2 1 6 8 -146.37296 0.00000 + 50 Torsion 2 1 6 4 157.16159 -0.00000 + 51 Torsion 2 6 8 3 -2.33966 -0.00000 + 52 Torsion 2 6 1 4 -157.16159 0.00000 + 53 Torsion 2 6 1 5 -122.93832 -0.00000 + 54 Torsion 2 6 1 7 -34.23715 0.00000 + 55 Torsion 2 6 4 5 -82.09847 0.00000 + 56 Torsion 2 7 1 4 78.67008 0.00000 + 57 Torsion 2 7 1 5 114.69524 0.00000 + 58 Torsion 2 7 1 6 40.15701 -0.00000 + 59 Torsion 3 8 6 4 -178.31949 0.00000 + 60 Torsion 4 1 2 6 16.43709 0.00000 + 61 Torsion 4 1 2 7 -105.51007 0.00000 + 62 Torsion 4 1 6 8 56.46545 0.00000 + 63 Torsion 4 5 1 6 -40.13926 -0.00000 + 64 Torsion 4 5 1 7 -114.67042 0.00000 + 65 Torsion 4 6 1 5 34.22328 -0.00000 + 66 Torsion 4 6 1 7 122.92444 0.00000 + 67 Torsion 4 6 2 7 82.07378 -0.00000 + 68 Torsion 5 1 2 6 55.01675 -0.00000 + 69 Torsion 5 1 2 7 -66.93041 -0.00000 + 70 Torsion 5 1 4 6 -121.97308 -0.00000 + 71 Torsion 5 1 6 8 90.68873 -0.00000 + 72 Torsion 5 4 1 6 121.97308 0.00000 + 73 Torsion 5 4 1 7 66.95041 0.00001 + 74 Torsion 5 4 6 8 95.52452 -0.00000 + 75 Torsion 6 1 2 7 -121.94716 -0.00000 + 76 Torsion 6 2 1 7 121.94716 0.00000 + 77 Torsion 6 4 1 7 -55.02266 0.00000 + 78 Torsion 7 1 6 8 179.38989 0.00000 + 79 Torsion 7 2 6 8 -94.58548 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 391.3 - Time prior to 1st pass: 391.3 + Time after variat. SCF: 348.0 + Time prior to 1st pass: 348.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25920906 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343331312 -5.19D+01 1.47D-05 9.10D-08 349.0 + 1.28D-05 9.67D-08 + d= 0,ls=0.0,diis 2 -31.9343331958 -6.47D-08 3.94D-06 1.96D-09 349.9 + 1.74D-06 1.36D-09 + d= 0,ls=0.0,diis 3 -31.9343331961 -2.87D-10 3.08D-06 1.31D-09 350.8 + 5.99D-07 7.37D-10 - Total DFT energy = -31.934165005054 - One electron energy = -78.891407805691 - Coulomb energy = 35.357140386659 - Exchange-Corr. energy = -8.392492488197 - Nuclear repulsion energy = 19.992594902176 + Total DFT energy = -31.934333196120 + One electron energy = -78.890304208216 + Coulomb energy = 35.355941219896 + Exchange-Corr. energy = -8.392641395662 + Nuclear repulsion energy = 19.992671187862 - Numeric. integr. density = 14.999995111926 + Numeric. integr. density = 15.000000733559 - Total iterative time = 3.8s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-9.6D-08 hess=-9.7D-07 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 44 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10772669 0.96675981 1.40904276 + 2 h 1.0000 -1.36818820 0.15889726 0.48124771 + 3 h 1.0000 -0.81633964 -3.18233871 -0.62453107 + 4 h 1.0000 1.35187562 -0.21014299 0.53816522 + 5 li 3.0000 2.11104328 0.98521352 -0.67610076 + 6 li 3.0000 -0.16842587 -1.26965507 0.10321476 + 7 li 3.0000 -1.73127697 1.50543507 -0.75621702 + 8 h 1.0000 -0.04884195 -3.29014697 -0.61237231 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9926711879 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1430659066 0.0746981701 0.0421952583 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333196120 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7773,44 +10731,211 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000018 -0.000006 0.000012 - 2 h -2.594347 0.045749 0.994550 0.000092 0.000050 -0.000018 - 3 h -0.055571 5.922488 -1.947428 0.000004 -0.000001 0.000000 - 4 h 2.594897 0.097501 0.994082 0.000097 -0.000056 0.000017 - 5 li 3.681324 -2.300289 -1.347195 0.000007 -0.000019 -0.000001 - 6 li -0.033366 2.433125 0.175263 -0.000194 0.000011 -0.000009 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.203574 1.826911 2.662705 0.000002 0.000005 -0.000008 + 2 h -2.585501 0.300272 0.909426 -0.000013 0.000012 -0.000033 + 3 h -1.542658 -6.013748 -1.180193 -0.000018 0.000005 -0.000004 + 4 h 2.554674 -0.397113 1.016985 0.000007 -0.000002 -0.000008 + 5 li 3.989293 1.861784 -1.277645 0.000006 0.000010 0.000013 + 6 li -0.318279 -2.399300 0.195048 -0.000000 -0.000006 0.000010 + 7 li -3.271639 2.844860 -1.429043 0.000005 -0.000020 0.000032 + 8 h -0.092298 -6.217476 -1.157216 0.000011 -0.000005 -0.000004 + + no constraints, skipping 0.000000000000000E+000 - atom: 6 xyz: 2(+) wall time: 397.8 date: Fri Apr 8 13:06:42 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 44 -31.93433320 -1.1D-06 0.00002 0.00000 0.00135 0.00290 353.5 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92140 0.00001 + 2 Stretch 1 4 1.92131 -0.00000 + 3 Stretch 1 5 2.89162 -0.00000 + 4 Stretch 1 6 2.60442 0.00000 + 5 Stretch 1 7 2.89145 -0.00001 + 6 Stretch 2 6 1.90344 0.00000 + 7 Stretch 2 7 1.86449 -0.00002 + 8 Stretch 3 8 0.77513 0.00002 + 9 Stretch 4 5 1.86538 0.00000 + 10 Stretch 4 6 1.90343 0.00001 + 11 Stretch 6 8 2.14680 0.00000 + 12 Bend 1 2 6 85.83010 -0.00000 + 13 Bend 1 2 7 99.57969 -0.00000 + 14 Bend 1 4 5 99.55915 -0.00000 + 15 Bend 1 4 6 85.83281 -0.00000 + 16 Bend 1 5 4 40.93602 -0.00000 + 17 Bend 1 6 8 165.78899 0.00000 + 18 Bend 1 6 2 47.37421 0.00000 + 19 Bend 1 6 4 47.37160 -0.00000 + 20 Bend 1 7 2 40.93821 0.00001 + 21 Bend 2 1 4 91.20272 0.00000 + 22 Bend 2 1 5 100.75766 0.00000 + 23 Bend 2 1 6 46.79569 -0.00000 + 24 Bend 2 1 7 39.48210 -0.00000 + 25 Bend 2 6 8 143.86824 -0.00000 + 26 Bend 2 6 4 92.30958 0.00000 + 27 Bend 3 8 6 79.58202 -0.00000 + 28 Bend 4 1 5 39.50483 0.00000 + 29 Bend 4 1 6 46.79559 0.00000 + 30 Bend 4 1 7 100.75082 0.00000 + 31 Bend 4 6 8 123.74921 0.00000 + 32 Bend 5 1 6 73.58382 0.00000 + 33 Bend 5 1 7 84.22903 0.00000 + 34 Bend 5 4 6 122.20884 0.00000 + 35 Bend 6 1 7 73.56495 -0.00000 + 36 Bend 6 2 7 122.20508 0.00000 + 37 Torsion 1 2 6 8 166.82903 0.00000 + 38 Torsion 1 2 6 4 -16.60604 -0.00000 + 39 Torsion 1 4 6 8 -165.82851 -0.00000 + 40 Torsion 1 4 6 2 16.60676 0.00000 + 41 Torsion 1 5 4 6 91.08828 -0.00000 + 42 Torsion 1 6 8 3 134.32838 0.00000 + 43 Torsion 1 6 2 7 98.70111 -0.00000 + 44 Torsion 1 6 4 5 -98.67861 0.00000 + 45 Torsion 1 7 2 6 -91.09737 0.00000 + 46 Torsion 2 1 4 5 105.54635 0.00000 + 47 Torsion 2 1 4 6 -16.43714 -0.00000 + 48 Torsion 2 1 5 4 -78.64681 -0.00000 + 49 Torsion 2 1 6 8 -146.81910 -0.00000 + 50 Torsion 2 1 6 4 157.16298 -0.00000 + 51 Torsion 2 6 8 3 -2.59834 -0.00000 + 52 Torsion 2 6 1 4 -157.16298 0.00000 + 53 Torsion 2 6 1 5 -122.93354 -0.00000 + 54 Torsion 2 6 1 7 -34.21609 0.00000 + 55 Torsion 2 6 4 5 -82.07185 0.00000 + 56 Torsion 2 7 1 4 78.64560 0.00000 + 57 Torsion 2 7 1 5 114.69154 0.00000 + 58 Torsion 2 7 1 6 40.13815 -0.00000 + 59 Torsion 3 8 6 4 -178.46931 0.00000 + 60 Torsion 4 1 2 6 16.43711 0.00000 + 61 Torsion 4 1 2 7 -105.54255 -0.00000 + 62 Torsion 4 1 6 8 56.01792 0.00000 + 63 Torsion 4 5 1 6 -40.13137 -0.00000 + 64 Torsion 4 5 1 7 -114.66464 0.00000 + 65 Torsion 4 6 1 5 34.22944 -0.00000 + 66 Torsion 4 6 1 7 122.94689 0.00000 + 67 Torsion 4 6 2 7 82.09507 -0.00000 + 68 Torsion 5 1 2 6 55.03368 0.00000 + 69 Torsion 5 1 2 7 -66.94598 -0.00000 + 70 Torsion 5 1 4 6 -121.98349 -0.00000 + 71 Torsion 5 1 6 8 90.24736 -0.00000 + 72 Torsion 5 4 1 6 121.98349 0.00000 + 73 Torsion 5 4 1 7 66.97198 0.00001 + 74 Torsion 5 4 6 8 95.49289 0.00000 + 75 Torsion 6 1 2 7 -121.97966 -0.00000 + 76 Torsion 6 2 1 7 121.97966 0.00000 + 77 Torsion 6 4 1 7 -55.01151 0.00000 + 78 Torsion 7 1 6 8 178.96481 0.00000 + 79 Torsion 7 2 6 8 -94.46986 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 398.0 - Time prior to 1st pass: 398.0 + Time after variat. SCF: 353.5 + Time prior to 1st pass: 353.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25920906 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343332034 -5.19D+01 6.76D-06 2.19D-08 354.5 + 2.67D-06 2.22D-08 + d= 0,ls=0.0,diis 2 -31.9343332139 -1.05D-08 4.47D-06 6.43D-10 355.4 + 9.13D-07 3.51D-10 + d= 0,ls=0.0,diis 3 -31.9343332125 1.33D-09 3.00D-06 1.36D-09 356.3 + 5.07D-07 7.50D-10 - Total DFT energy = -31.934164179210 - One electron energy = -78.878734283635 - Coulomb energy = 35.350590234180 - Exchange-Corr. energy = -8.392192190776 - Nuclear repulsion energy = 19.986172061020 + Total DFT energy = -31.934333212534 + One electron energy = -78.890310260015 + Coulomb energy = 35.355956926250 + Exchange-Corr. energy = -8.392658736796 + Nuclear repulsion energy = 19.992678858028 - Numeric. integr. density = 14.999995261898 + Numeric. integr. density = 15.000000721312 - Total iterative time = 3.8s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.6D-08 hess= 1.0D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 45 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10769388 0.96670138 1.40911602 + 2 h 1.0000 -1.36809526 0.15908989 0.48119774 + 3 h 1.0000 -0.81629152 -3.18286470 -0.62375920 + 4 h 1.0000 1.35172904 -0.21021956 0.53832853 + 5 li 3.0000 2.11087767 0.98517367 -0.67613234 + 6 li 3.0000 -0.16847140 -1.26962240 0.10317052 + 7 li 3.0000 -1.73115380 1.50568346 -0.75632134 + 8 h 1.0000 -0.04871565 -3.28991982 -0.61315064 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9926788580 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1426094612 0.0753889880 0.0417912960 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934333212534 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7820,44 +10945,211 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000076 0.000067 - 2 h -2.594347 0.045749 0.994550 -0.000038 -0.000093 0.000024 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000032 0.000007 - 4 h 2.594897 0.097501 0.994082 0.000038 -0.000091 0.000023 - 5 li 3.681324 -2.300289 -1.347195 0.000011 -0.000005 -0.000005 - 6 li -0.023366 2.443125 0.175263 -0.000002 0.000346 -0.000124 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.203512 1.826801 2.662843 0.000003 0.000004 -0.000010 + 2 h -2.585325 0.300636 0.909332 -0.000006 0.000013 -0.000029 + 3 h -1.542567 -6.014742 -1.178734 0.000010 -0.000002 -0.000004 + 4 h 2.554397 -0.397257 1.017293 -0.000001 -0.000006 -0.000002 + 5 li 3.988980 1.861708 -1.277705 0.000006 0.000013 0.000010 + 6 li -0.318365 -2.399238 0.194964 0.000003 -0.000006 0.000010 + 7 li -3.271406 2.845329 -1.429240 0.000003 -0.000016 0.000030 + 8 h -0.092059 -6.217047 -1.158687 -0.000018 -0.000001 -0.000005 + + no constraints, skipping 0.000000000000000E+000 - atom: 6 xyz: 2(-) wall time: 404.5 date: Fri Apr 8 13:06:49 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 45 -31.93433321 -1.6D-08 0.00002 0.00000 0.00052 0.00147 358.9 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92126 0.00000 + 2 Stretch 1 4 1.92121 -0.00000 + 3 Stretch 1 5 2.89160 -0.00000 + 4 Stretch 1 6 2.60440 0.00000 + 5 Stretch 1 7 2.89154 -0.00001 + 6 Stretch 2 6 1.90348 0.00000 + 7 Stretch 2 7 1.86456 -0.00002 + 8 Stretch 3 8 0.77508 -0.00001 + 9 Stretch 4 5 1.86553 0.00000 + 10 Stretch 4 6 1.90334 0.00001 + 11 Stretch 6 8 2.14687 0.00000 + 12 Bend 1 2 6 85.83248 -0.00000 + 13 Bend 1 2 7 99.58662 -0.00000 + 14 Bend 1 4 5 99.55707 -0.00000 + 15 Bend 1 4 6 85.83758 -0.00000 + 16 Bend 1 5 4 40.93393 -0.00000 + 17 Bend 1 6 8 165.79868 0.00000 + 18 Bend 1 6 2 47.37021 0.00000 + 19 Bend 1 6 4 47.36905 -0.00000 + 20 Bend 1 7 2 40.93194 0.00000 + 21 Bend 2 1 4 91.20183 0.00000 + 22 Bend 2 1 5 100.75022 0.00000 + 23 Bend 2 1 6 46.79731 -0.00000 + 24 Bend 2 1 7 39.48143 -0.00000 + 25 Bend 2 6 8 143.87641 -0.00000 + 26 Bend 2 6 4 92.30300 -0.00000 + 27 Bend 3 8 6 79.59219 0.00000 + 28 Bend 4 1 5 39.50900 0.00000 + 29 Bend 4 1 6 46.79337 0.00000 + 30 Bend 4 1 7 100.75114 0.00000 + 31 Bend 4 6 8 123.74632 0.00000 + 32 Bend 5 1 6 73.58081 0.00000 + 33 Bend 5 1 7 84.22113 0.00000 + 34 Bend 5 4 6 122.19768 0.00000 + 35 Bend 6 1 7 73.56672 -0.00000 + 36 Bend 6 2 7 122.20684 0.00000 + 37 Torsion 1 2 6 8 166.85964 0.00000 + 38 Torsion 1 2 6 4 -16.60633 -0.00000 + 39 Torsion 1 4 6 8 -165.84994 -0.00000 + 40 Torsion 1 4 6 2 16.60665 0.00000 + 41 Torsion 1 5 4 6 91.09065 -0.00000 + 42 Torsion 1 6 8 3 134.26120 0.00000 + 43 Torsion 1 6 2 7 98.71084 -0.00000 + 44 Torsion 1 6 4 5 -98.67889 0.00000 + 45 Torsion 1 7 2 6 -91.10493 0.00000 + 46 Torsion 2 1 4 5 105.53422 0.00000 + 47 Torsion 2 1 4 6 -16.43864 -0.00000 + 48 Torsion 2 1 5 4 -78.65667 -0.00000 + 49 Torsion 2 1 6 8 -146.88692 -0.00000 + 50 Torsion 2 1 6 4 157.16147 -0.00000 + 51 Torsion 2 6 8 3 -2.75545 -0.00000 + 52 Torsion 2 6 1 4 -157.16147 0.00000 + 53 Torsion 2 6 1 5 -122.92347 0.00000 + 54 Torsion 2 6 1 7 -34.21422 0.00000 + 55 Torsion 2 6 4 5 -82.07224 0.00000 + 56 Torsion 2 7 1 4 78.64344 -0.00000 + 57 Torsion 2 7 1 5 114.69019 0.00000 + 58 Torsion 2 7 1 6 40.13779 -0.00000 + 59 Torsion 3 8 6 4 -178.58938 0.00000 + 60 Torsion 4 1 2 6 16.43754 0.00000 + 61 Torsion 4 1 2 7 -105.54440 -0.00000 + 62 Torsion 4 1 6 8 55.95160 0.00000 + 63 Torsion 4 5 1 6 -40.13596 0.00000 + 64 Torsion 4 5 1 7 -114.67333 0.00000 + 65 Torsion 4 6 1 5 34.23800 -0.00000 + 66 Torsion 4 6 1 7 122.94726 0.00000 + 67 Torsion 4 6 2 7 82.10451 -0.00000 + 68 Torsion 5 1 2 6 55.03972 0.00000 + 69 Torsion 5 1 2 7 -66.94223 0.00000 + 70 Torsion 5 1 4 6 -121.97286 -0.00000 + 71 Torsion 5 1 6 8 90.18960 0.00000 + 72 Torsion 5 4 1 6 121.97286 0.00000 + 73 Torsion 5 4 1 7 66.96085 0.00001 + 74 Torsion 5 4 6 8 95.47117 0.00000 + 75 Torsion 6 1 2 7 -121.98195 -0.00000 + 76 Torsion 6 2 1 7 121.98195 0.00000 + 77 Torsion 6 4 1 7 -55.01200 0.00000 + 78 Torsion 7 1 6 8 178.89886 0.00000 + 79 Torsion 7 2 6 8 -94.42953 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 404.7 - Time prior to 1st pass: 404.7 + Time after variat. SCF: 359.0 + Time prior to 1st pass: 359.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322056 -5.19D+01 1.01D-05 1.90D-08 360.0 + 3.38D-06 1.87D-08 + d= 0,ls=0.0,diis 2 -31.9343322161 -1.05D-08 5.87D-06 1.74D-09 360.9 + 1.19D-06 9.54D-10 + d= 0,ls=0.0,diis 3 -31.9343322148 1.26D-09 4.05D-06 2.17D-09 361.8 + 6.86D-07 1.22D-09 - Total DFT energy = -31.934164410235 - One electron energy = -78.904411468172 - Coulomb energy = 35.363856670832 - Exchange-Corr. energy = -8.392799283228 - Nuclear repulsion energy = 19.999189670333 + Total DFT energy = -31.934332214849 + One electron energy = -78.890927121070 + Coulomb energy = 35.356264679646 + Exchange-Corr. energy = -8.392673636769 + Nuclear repulsion energy = 19.993003863343 - Numeric. integr. density = 14.999994939090 + Numeric. integr. density = 15.000000712357 - Total iterative time = 3.6s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.8D-08 hess= 1.0D-06 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 46 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10762894 0.96661806 1.40932341 + 2 h 1.0000 -1.36794472 0.15917653 0.48129515 + 3 h 1.0000 -0.81628565 -3.18315243 -0.62318544 + 4 h 1.0000 1.35162108 -0.21020583 0.53860675 + 5 li 3.0000 2.11052108 0.98505047 -0.67630326 + 6 li 3.0000 -0.16836557 -1.26954944 0.10316167 + 7 li 3.0000 -1.73092078 1.50575490 -0.75661191 + 8 h 1.0000 -0.04868142 -3.28967035 -0.61383709 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9930038633 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1422969526 0.0751542071 0.0407974982 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332214849 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7867,44 +11159,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000000 0.000067 -0.000044 - 2 h -2.594347 0.045749 0.994550 0.000034 0.000086 -0.000025 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000029 -0.000006 - 4 h 2.594897 0.097501 0.994082 -0.000034 0.000084 -0.000025 - 5 li 3.681324 -2.300289 -1.347195 -0.000013 0.000007 0.000006 - 6 li -0.023366 2.423125 0.175263 0.000000 -0.000325 0.000108 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.203389 1.826643 2.663235 0.000001 0.000002 -0.000013 + 2 h -2.585041 0.300800 0.909516 0.000003 0.000008 -0.000021 + 3 h -1.542556 -6.015286 -1.177650 0.000049 -0.000009 -0.000004 + 4 h 2.554193 -0.397231 1.017819 -0.000010 -0.000009 0.000004 + 5 li 3.988307 1.861475 -1.278028 0.000005 0.000015 0.000006 + 6 li -0.318165 -2.399101 0.194947 0.000008 -0.000003 0.000009 + 7 li -3.270966 2.845464 -1.429789 0.000001 -0.000008 0.000023 + 8 h -0.091995 -6.216576 -1.159984 -0.000057 0.000005 -0.000005 + + no constraints, skipping 0.000000000000000E+000 - atom: 6 xyz: 3(+) wall time: 410.9 date: Fri Apr 8 13:06:55 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 46 -31.93433221 1.0D-06 0.00005 0.00001 0.00047 0.00130 364.5 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92107 0.00000 + 2 Stretch 1 4 1.92109 -0.00000 + 3 Stretch 1 5 2.89167 -0.00000 + 4 Stretch 1 6 2.60436 0.00000 + 5 Stretch 1 7 2.89175 -0.00001 + 6 Stretch 2 6 1.90348 -0.00000 + 7 Stretch 2 7 1.86479 -0.00001 + 8 Stretch 3 8 0.77502 -0.00005 + 9 Stretch 4 5 1.86563 0.00001 + 10 Stretch 4 6 1.90320 0.00000 + 11 Stretch 6 8 2.14693 0.00001 + 12 Bend 1 2 6 85.83575 0.00000 + 13 Bend 1 2 7 99.59507 -0.00000 + 14 Bend 1 4 5 99.56103 -0.00000 + 15 Bend 1 4 6 85.84295 0.00000 + 16 Bend 1 5 4 40.92905 -0.00000 + 17 Bend 1 6 8 165.81202 0.00000 + 18 Bend 1 6 2 47.36556 -0.00000 + 19 Bend 1 6 4 47.36666 -0.00000 + 20 Bend 1 7 2 40.92230 0.00000 + 21 Bend 2 1 4 91.20073 0.00000 + 22 Bend 2 1 5 100.73548 0.00000 + 23 Bend 2 1 6 46.79869 -0.00000 + 24 Bend 2 1 7 39.48263 -0.00000 + 25 Bend 2 6 8 143.87462 -0.00000 + 26 Bend 2 6 4 92.29668 -0.00000 + 27 Bend 3 8 6 79.60070 0.00000 + 28 Bend 4 1 5 39.50992 0.00000 + 29 Bend 4 1 6 46.79039 0.00000 + 30 Bend 4 1 7 100.74472 0.00000 + 31 Bend 4 6 8 123.75364 0.00000 + 32 Bend 5 1 6 73.56936 0.00000 + 33 Bend 5 1 7 84.20122 0.00000 + 34 Bend 5 4 6 122.17350 0.00000 + 35 Bend 6 1 7 73.56402 -0.00000 + 36 Bend 6 2 7 122.19475 0.00000 + 37 Torsion 1 2 6 8 166.87990 0.00000 + 38 Torsion 1 2 6 4 -16.60412 0.00000 + 39 Torsion 1 4 6 8 -165.86587 -0.00000 + 40 Torsion 1 4 6 2 16.60382 0.00000 + 41 Torsion 1 5 4 6 91.09522 0.00000 + 42 Torsion 1 6 8 3 134.17713 0.00000 + 43 Torsion 1 6 2 7 98.72259 -0.00000 + 44 Torsion 1 6 4 5 -98.68638 0.00000 + 45 Torsion 1 7 2 6 -91.11199 -0.00000 + 46 Torsion 2 1 4 5 105.51169 0.00000 + 47 Torsion 2 1 4 6 -16.43755 -0.00000 + 48 Torsion 2 1 5 4 -78.67407 0.00000 + 49 Torsion 2 1 6 8 -146.90755 -0.00000 + 50 Torsion 2 1 6 4 157.16356 -0.00000 + 51 Torsion 2 6 8 3 -2.87526 -0.00000 + 52 Torsion 2 6 1 4 -157.16356 0.00000 + 53 Torsion 2 6 1 5 -122.91247 0.00000 + 54 Torsion 2 6 1 7 -34.22066 0.00000 + 55 Torsion 2 6 4 5 -82.08257 0.00000 + 56 Torsion 2 7 1 4 78.65036 -0.00000 + 57 Torsion 2 7 1 5 114.69172 0.00000 + 58 Torsion 2 7 1 6 40.14566 -0.00000 + 59 Torsion 3 8 6 4 -178.68712 0.00000 + 60 Torsion 4 1 2 6 16.43525 0.00000 + 61 Torsion 4 1 2 7 -105.53511 -0.00000 + 62 Torsion 4 1 6 8 55.92888 0.00000 + 63 Torsion 4 5 1 6 -40.14887 0.00000 + 64 Torsion 4 5 1 7 -114.68924 0.00000 + 65 Torsion 4 6 1 5 34.25109 0.00000 + 66 Torsion 4 6 1 7 122.94290 0.00000 + 67 Torsion 4 6 2 7 82.11847 -0.00000 + 68 Torsion 5 1 2 6 55.04108 0.00000 + 69 Torsion 5 1 2 7 -66.92928 0.00000 + 70 Torsion 5 1 4 6 -121.94923 -0.00000 + 71 Torsion 5 1 6 8 90.17997 0.00000 + 72 Torsion 5 4 1 6 121.94923 0.00000 + 73 Torsion 5 4 1 7 66.93607 0.00000 + 74 Torsion 5 4 6 8 95.44774 0.00000 + 75 Torsion 6 1 2 7 -121.97035 -0.00000 + 76 Torsion 6 2 1 7 121.97035 0.00000 + 77 Torsion 6 4 1 7 -55.01316 0.00000 + 78 Torsion 7 1 6 8 178.87178 0.00000 + 79 Torsion 7 2 6 8 -94.39752 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 411.1 - Time prior to 1st pass: 411.1 + Time after variat. SCF: 364.6 + Time prior to 1st pass: 364.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322402 -5.19D+01 1.13D-05 1.29D-08 365.6 + 5.84D-06 1.32D-08 + d= 0,ls=0.0,diis 2 -31.9343322510 -1.08D-08 5.82D-06 2.58D-09 366.5 + 1.35D-06 1.58D-09 + d= 0,ls=0.0,diis 3 -31.9343322513 -2.94D-10 3.76D-06 1.92D-09 367.4 + 6.89D-07 1.16D-09 - Total DFT energy = -31.934165418904 - One electron energy = -78.892695967818 - Coulomb energy = 35.357906236800 - Exchange-Corr. energy = -8.392577201275 - Nuclear repulsion energy = 19.993201513390 + Total DFT energy = -31.934332251295 + One electron energy = -78.891489381721 + Coulomb energy = 35.356542283508 + Exchange-Corr. energy = -8.392683172708 + Nuclear repulsion energy = 19.993298019626 - Numeric. integr. density = 14.999994863896 + Numeric. integr. density = 15.000000743586 - Total iterative time = 3.6s + Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-5.1D-08 hess= 1.5D-08 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 47 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10769913 0.96665093 1.40943332 + 2 h 1.0000 -1.36801872 0.15963215 0.48164760 + 3 h 1.0000 -0.81572278 -3.18345840 -0.62333548 + 4 h 1.0000 1.35129544 -0.21047155 0.53880728 + 5 li 3.0000 2.11005830 0.98425480 -0.67667088 + 6 li 3.0000 -0.16885486 -1.26938819 0.10326732 + 7 li 3.0000 -1.73080567 1.50625633 -0.75673098 + 8 h 1.0000 -0.04807787 -3.28945414 -0.61396888 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9932980196 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1393989688 0.0747757883 0.0397727724 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332251295 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7914,44 +11381,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000000 0.000076 0.000004 - 2 h -2.594347 0.045749 0.994550 0.000006 0.000008 -0.000044 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000029 -0.000022 - 4 h 2.594897 0.097501 0.994082 -0.000006 0.000008 -0.000045 - 5 li 3.681324 -2.300289 -1.347195 0.000006 -0.000005 -0.000002 - 6 li -0.023366 2.433125 0.185263 0.000000 -0.000103 0.000115 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.203522 1.826705 2.663443 0.000001 0.000000 -0.000017 + 2 h -2.585181 0.301661 0.910182 0.000012 0.000001 -0.000010 + 3 h -1.541493 -6.015864 -1.177933 0.000070 -0.000015 -0.000004 + 4 h 2.553578 -0.397734 1.018198 -0.000015 -0.000010 0.000008 + 5 li 3.987432 1.859972 -1.278723 0.000001 0.000012 0.000007 + 6 li -0.319089 -2.398796 0.195147 0.000011 0.000001 0.000007 + 7 li -3.270748 2.846412 -1.430014 -0.000003 0.000002 0.000015 + 8 h -0.090854 -6.216167 -1.160233 -0.000078 0.000008 -0.000006 + + no constraints, skipping 0.000000000000000E+000 - atom: 6 xyz: 3(-) wall time: 417.3 date: Fri Apr 8 13:07:02 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 47 -31.93433225 -3.6D-08 0.00007 0.00001 0.00067 0.00151 370.0 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92089 -0.00000 + 2 Stretch 1 4 1.92097 -0.00000 + 3 Stretch 1 5 2.89164 -0.00000 + 4 Stretch 1 6 2.60431 -0.00000 + 5 Stretch 1 7 2.89198 -0.00001 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86510 -0.00000 + 8 Stretch 3 8 0.77498 -0.00007 + 9 Stretch 4 5 1.86560 0.00000 + 10 Stretch 4 6 1.90312 -0.00000 + 11 Stretch 6 8 2.14702 0.00001 + 12 Bend 1 2 6 85.83868 0.00000 + 13 Bend 1 2 7 99.60157 -0.00000 + 14 Bend 1 4 5 99.56466 -0.00000 + 15 Bend 1 4 6 85.84652 0.00000 + 16 Bend 1 5 4 40.92608 -0.00000 + 17 Bend 1 6 8 165.78859 0.00000 + 18 Bend 1 6 2 47.36100 -0.00000 + 19 Bend 1 6 4 47.36440 -0.00000 + 20 Bend 1 7 2 40.91264 0.00000 + 21 Bend 2 1 4 91.20320 0.00000 + 22 Bend 2 1 5 100.72496 0.00000 + 23 Bend 2 1 6 46.80033 0.00000 + 24 Bend 2 1 7 39.48579 0.00000 + 25 Bend 2 6 8 143.91965 -0.00000 + 26 Bend 2 6 4 92.29234 -0.00000 + 27 Bend 3 8 6 79.60885 0.00000 + 28 Bend 4 1 5 39.50926 0.00000 + 29 Bend 4 1 6 46.78908 -0.00000 + 30 Bend 4 1 7 100.74372 0.00000 + 31 Bend 4 6 8 123.71279 0.00000 + 32 Bend 5 1 6 73.55685 0.00000 + 33 Bend 5 1 7 84.18687 0.00000 + 34 Bend 5 4 6 122.14665 0.00000 + 35 Bend 6 1 7 73.56231 0.00000 + 36 Bend 6 2 7 122.18099 0.00000 + 37 Torsion 1 2 6 8 166.89422 0.00000 + 38 Torsion 1 2 6 4 -16.59603 0.00000 + 39 Torsion 1 4 6 8 -165.87517 -0.00000 + 40 Torsion 1 4 6 2 16.59509 -0.00000 + 41 Torsion 1 5 4 6 91.09694 0.00000 + 42 Torsion 1 6 8 3 134.30474 -0.00000 + 43 Torsion 1 6 2 7 98.73179 -0.00000 + 44 Torsion 1 6 4 5 -98.69230 0.00000 + 45 Torsion 1 7 2 6 -91.11712 -0.00000 + 46 Torsion 2 1 4 5 105.49194 0.00000 + 47 Torsion 2 1 4 6 -16.43068 0.00000 + 48 Torsion 2 1 5 4 -78.69121 0.00000 + 49 Torsion 2 1 6 8 -147.04784 0.00000 + 50 Torsion 2 1 6 4 157.17403 0.00000 + 51 Torsion 2 6 8 3 -2.89461 -0.00000 + 52 Torsion 2 6 1 4 -157.17403 -0.00000 + 53 Torsion 2 6 1 5 -122.90967 0.00000 + 54 Torsion 2 6 1 7 -34.22930 0.00000 + 55 Torsion 2 6 4 5 -82.09721 0.00000 + 56 Torsion 2 7 1 4 78.65705 -0.00000 + 57 Torsion 2 7 1 5 114.69148 0.00000 + 58 Torsion 2 7 1 6 40.15443 -0.00000 + 59 Torsion 3 8 6 4 -178.70096 -0.00000 + 60 Torsion 4 1 2 6 16.42756 -0.00000 + 61 Torsion 4 1 2 7 -105.52941 -0.00000 + 62 Torsion 4 1 6 8 55.77813 -0.00000 + 63 Torsion 4 5 1 6 -40.16494 0.00000 + 64 Torsion 4 5 1 7 -114.70781 0.00000 + 65 Torsion 4 6 1 5 34.26436 0.00000 + 66 Torsion 4 6 1 7 122.94474 0.00000 + 67 Torsion 4 6 2 7 82.13576 0.00000 + 68 Torsion 5 1 2 6 55.03554 0.00000 + 69 Torsion 5 1 2 7 -66.92144 0.00000 + 70 Torsion 5 1 4 6 -121.92262 -0.00000 + 71 Torsion 5 1 6 8 90.04249 0.00000 + 72 Torsion 5 4 1 6 121.92262 0.00000 + 73 Torsion 5 4 1 7 66.91216 0.00000 + 74 Torsion 5 4 6 8 95.43253 0.00000 + 75 Torsion 6 1 2 7 -121.95698 -0.00000 + 76 Torsion 6 2 1 7 121.95698 0.00000 + 77 Torsion 6 4 1 7 -55.01047 0.00000 + 78 Torsion 7 1 6 8 178.72286 0.00000 + 79 Torsion 7 2 6 8 -94.37399 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 417.5 - Time prior to 1st pass: 417.5 + Time after variat. SCF: 370.1 + Time prior to 1st pass: 370.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322564 -5.19D+01 2.31D-05 4.60D-08 371.1 + 1.13D-05 4.79D-08 + d= 0,ls=0.0,diis 2 -31.9343322949 -3.85D-08 1.19D-05 9.84D-09 372.0 + 2.70D-06 5.55D-09 + d= 0,ls=0.0,diis 3 -31.9343322956 -7.28D-10 7.50D-06 7.70D-09 372.9 + 1.40D-06 4.62D-09 - Total DFT energy = -31.934165317068 - One electron energy = -78.890349310012 - Coulomb energy = 35.356491429797 - Exchange-Corr. energy = -8.392411926280 - Nuclear repulsion energy = 19.992104489427 + Total DFT energy = -31.934332295605 + One electron energy = -78.893236728329 + Coulomb energy = 35.357388282819 + Exchange-Corr. energy = -8.392689242453 + Nuclear repulsion energy = 19.994205392357 - Numeric. integr. density = 14.999995351410 + Numeric. integr. density = 15.000000790235 - Total iterative time = 3.6s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-8.5D-08 hess= 4.1D-08 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 48 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10784645 0.96657011 1.40966322 + 2 h 1.0000 -1.36826635 0.16038182 0.48235434 + 3 h 1.0000 -0.81469153 -3.18356351 -0.62389338 + 4 h 1.0000 1.35084417 -0.21100795 0.53901711 + 5 li 3.0000 2.10924412 0.98280328 -0.67731585 + 6 li 3.0000 -0.16985281 -1.26908775 0.10329995 + 7 li 3.0000 -1.73059235 1.50693309 -0.75695248 + 8 h 1.0000 -0.04695872 -3.28900716 -0.61372363 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9942053924 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1339131292 0.0726776760 0.0374902243 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332295605 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7961,44 +11603,219 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000085 0.000019 - 2 h -2.594347 0.045749 0.994550 -0.000011 -0.000016 0.000044 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000031 0.000023 - 4 h 2.594897 0.097501 0.994082 0.000011 -0.000016 0.000043 - 5 li 3.681324 -2.300289 -1.347195 -0.000008 0.000007 0.000004 - 6 li -0.023366 2.433125 0.165263 -0.000002 0.000125 -0.000131 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000000 0.000000 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.203800 1.826553 2.663877 0.000001 -0.000001 -0.000023 + 2 h -2.585648 0.303078 0.911518 0.000021 -0.000007 0.000009 + 3 h -1.539544 -6.016063 -1.178988 0.000054 -0.000013 -0.000005 + 4 h 2.552725 -0.398747 1.018595 -0.000012 -0.000007 0.000010 + 5 li 3.985893 1.857229 -1.279941 -0.000008 0.000006 0.000013 + 6 li -0.320975 -2.398228 0.195209 0.000012 0.000002 0.000001 + 7 li -3.270345 2.847691 -1.430433 -0.000009 0.000015 0.000001 + 8 h -0.088739 -6.215322 -1.159769 -0.000060 0.000007 -0.000006 + + no constraints, skipping 0.000000000000000E+000 - atom: 7 xyz: 1(+) wall time: 423.8 date: Fri Apr 8 13:07:08 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 48 -31.93433230 -4.4D-08 0.00006 0.00001 0.00119 0.00275 375.5 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92061 -0.00001 + 2 Stretch 1 4 1.92087 -0.00001 + 3 Stretch 1 5 2.89160 -0.00001 + 4 Stretch 1 6 2.60420 -0.00000 + 5 Stretch 1 7 2.89242 0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86557 0.00001 + 8 Stretch 3 8 0.77501 -0.00006 + 9 Stretch 4 5 1.86543 -0.00000 + 10 Stretch 4 6 1.90313 -0.00000 + 11 Stretch 6 8 2.14693 0.00001 + 12 Bend 1 2 6 85.84207 0.00000 + 13 Bend 1 2 7 99.61526 -0.00000 + 14 Bend 1 4 5 99.57251 -0.00000 + 15 Bend 1 4 6 85.84461 0.00000 + 16 Bend 1 5 4 40.92310 0.00000 + 17 Bend 1 6 8 165.72550 0.00000 + 18 Bend 1 6 2 47.35488 -0.00000 + 19 Bend 1 6 4 47.36358 -0.00000 + 20 Bend 1 7 2 40.89600 -0.00000 + 21 Bend 2 1 4 91.21298 0.00000 + 22 Bend 2 1 5 100.71025 0.00000 + 23 Bend 2 1 6 46.80305 0.00000 + 24 Bend 2 1 7 39.48874 0.00000 + 25 Bend 2 6 8 144.00749 0.00000 + 26 Bend 2 6 4 92.29034 -0.00000 + 27 Bend 3 8 6 79.61111 0.00000 + 28 Bend 4 1 5 39.50440 0.00000 + 29 Bend 4 1 6 46.79180 -0.00000 + 30 Bend 4 1 7 100.73759 0.00000 + 31 Bend 4 6 8 123.62826 0.00000 + 32 Bend 5 1 6 73.53529 0.00000 + 33 Bend 5 1 7 84.16005 0.00000 + 34 Bend 5 4 6 122.09851 0.00000 + 35 Bend 6 1 7 73.55135 0.00000 + 36 Bend 6 2 7 122.14306 0.00000 + 37 Torsion 1 2 6 8 166.88503 0.00000 + 38 Torsion 1 2 6 4 -16.58014 0.00000 + 39 Torsion 1 4 6 8 -165.86720 -0.00000 + 40 Torsion 1 4 6 2 16.57775 -0.00000 + 41 Torsion 1 5 4 6 91.09091 0.00000 + 42 Torsion 1 6 8 3 134.56247 -0.00000 + 43 Torsion 1 6 2 7 98.74921 0.00000 + 44 Torsion 1 6 4 5 -98.69929 0.00000 + 45 Torsion 1 7 2 6 -91.12293 -0.00000 + 46 Torsion 2 1 4 5 105.45764 0.00000 + 47 Torsion 2 1 4 6 -16.41602 0.00000 + 48 Torsion 2 1 5 4 -78.72380 0.00000 + 49 Torsion 2 1 6 8 -147.26076 0.00000 + 50 Torsion 2 1 6 4 157.19612 0.00000 + 51 Torsion 2 6 8 3 -2.83501 0.00000 + 52 Torsion 2 6 1 4 -157.19612 -0.00000 + 53 Torsion 2 6 1 5 -122.91067 0.00000 + 54 Torsion 2 6 1 7 -34.24992 -0.00000 + 55 Torsion 2 6 4 5 -82.12153 0.00000 + 56 Torsion 2 7 1 4 78.68212 -0.00000 + 57 Torsion 2 7 1 5 114.70142 -0.00000 + 58 Torsion 2 7 1 6 40.17914 -0.00000 + 59 Torsion 3 8 6 4 -178.67559 -0.00000 + 60 Torsion 4 1 2 6 16.41290 -0.00000 + 61 Torsion 4 1 2 7 -105.50638 -0.00000 + 62 Torsion 4 1 6 8 55.54312 -0.00000 + 63 Torsion 4 5 1 6 -40.19822 0.00000 + 64 Torsion 4 5 1 7 -114.73765 -0.00000 + 65 Torsion 4 6 1 5 34.28545 0.00000 + 66 Torsion 4 6 1 7 122.94620 0.00000 + 67 Torsion 4 6 2 7 82.16907 0.00000 + 68 Torsion 5 1 2 6 55.02153 0.00000 + 69 Torsion 5 1 2 7 -66.89776 -0.00000 + 70 Torsion 5 1 4 6 -121.87365 -0.00000 + 71 Torsion 5 1 6 8 89.82857 0.00000 + 72 Torsion 5 4 1 6 121.87365 0.00000 + 73 Torsion 5 4 1 7 66.87082 -0.00000 + 74 Torsion 5 4 6 8 95.43352 0.00000 + 75 Torsion 6 1 2 7 -121.91929 -0.00000 + 76 Torsion 6 2 1 7 121.91929 0.00000 + 77 Torsion 6 4 1 7 -55.00283 -0.00000 + 78 Torsion 7 1 6 8 178.48932 -0.00000 + 79 Torsion 7 2 6 8 -94.36577 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 424.0 - Time prior to 1st pass: 424.0 + Time after variat. SCF: 375.6 + Time prior to 1st pass: 375.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322917 -5.19D+01 2.02D-05 6.54D-08 376.6 + 9.46D-06 6.65D-08 + d= 0,ls=0.0,diis 2 -31.9343323343 -4.26D-08 9.11D-06 5.40D-09 377.5 + 2.18D-06 2.94D-09 + d= 0,ls=0.0,diis 3 -31.9343323323 2.03D-09 6.19D-06 5.73D-09 378.4 + 1.23D-06 3.42D-09 - Total DFT energy = -31.934165566386 - One electron energy = -78.904130379427 - Coulomb energy = 35.363448645996 - Exchange-Corr. energy = -8.392686545397 - Nuclear repulsion energy = 19.999202712441 + Total DFT energy = -31.934332332291 + One electron energy = -78.895016887875 + Coulomb energy = 35.358204825460 + Exchange-Corr. energy = -8.392682454819 + Nuclear repulsion energy = 19.995162184943 - Numeric. integr. density = 14.999994716852 + Numeric. integr. density = 15.000000840236 - Total iterative time = 3.6s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.9D-08 hess= 1.3D-08 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 49 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10802923 0.96644742 1.40988717 + 2 h 1.0000 -1.36849949 0.16077966 0.48296837 + 3 h 1.0000 -0.81399059 -3.18299274 -0.62521678 + 4 h 1.0000 1.35070963 -0.21132578 0.53908100 + 5 li 3.0000 2.10865577 0.98182501 -0.67785656 + 6 li 3.0000 -0.17055788 -1.26886058 0.10334445 + 7 li 3.0000 -1.73046564 1.50701146 -0.75713571 + 8 h 1.0000 -0.04630807 -3.28886253 -0.61262267 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9951621849 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1301944474 0.0696714364 0.0357687652 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332332291 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8008,44 +11825,211 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000028 -0.000019 -0.000024 - 2 h -2.594347 0.045749 0.994550 -0.000042 -0.000027 -0.000027 - 3 h -0.055571 5.922488 -1.947428 0.000000 -0.000002 -0.000001 - 4 h 2.594897 0.097501 0.994082 -0.000001 -0.000008 -0.000004 - 5 li 3.681324 -2.300289 -1.347195 -0.000005 -0.000001 -0.000002 - 6 li -0.023366 2.433125 0.175263 -0.000008 0.000001 -0.000017 - 7 li -3.623066 -2.373263 -1.346610 0.000083 0.000054 0.000077 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.204146 1.826321 2.664300 0.000004 -0.000004 -0.000024 + 2 h -2.586089 0.303830 0.912678 0.000021 -0.000011 0.000018 + 3 h -1.538219 -6.014984 -1.181488 0.000026 -0.000006 -0.000004 + 4 h 2.552471 -0.399348 1.018715 -0.000000 -0.000003 0.000007 + 5 li 3.984782 1.855380 -1.280963 -0.000016 -0.000001 0.000021 + 6 li -0.322308 -2.397799 0.195293 0.000007 0.000002 -0.000004 + 7 li -3.270106 2.847839 -1.430779 -0.000012 0.000019 -0.000008 + 8 h -0.087510 -6.215049 -1.157689 -0.000030 0.000004 -0.000005 + + no constraints, skipping 0.000000000000000E+000 - atom: 7 xyz: 1(-) wall time: 430.2 date: Fri Apr 8 13:07:14 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 49 -31.93433233 -3.7D-08 0.00003 0.00000 0.00104 0.00250 381.1 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92052 -0.00001 + 2 Stretch 1 4 1.92086 -0.00000 + 3 Stretch 1 5 2.89161 -0.00001 + 4 Stretch 1 6 2.60409 -0.00000 + 5 Stretch 1 7 2.89279 0.00001 + 6 Stretch 2 6 1.90343 -0.00000 + 7 Stretch 2 7 1.86580 0.00001 + 8 Stretch 3 8 0.77505 -0.00003 + 9 Stretch 4 5 1.86522 -0.00001 + 10 Stretch 4 6 1.90329 -0.00000 + 11 Stretch 6 8 2.14673 0.00000 + 12 Bend 1 2 6 85.84132 0.00000 + 13 Bend 1 2 7 99.62802 0.00000 + 14 Bend 1 4 5 99.58116 -0.00000 + 15 Bend 1 4 6 85.83589 0.00000 + 16 Bend 1 5 4 40.92126 0.00000 + 17 Bend 1 6 8 165.66231 0.00000 + 18 Bend 1 6 2 47.35476 -0.00000 + 19 Bend 1 6 4 47.36523 -0.00000 + 20 Bend 1 7 2 40.88539 -0.00000 + 21 Bend 2 1 4 91.22384 0.00000 + 22 Bend 2 1 5 100.70126 0.00000 + 23 Bend 2 1 6 46.80392 0.00000 + 24 Bend 2 1 7 39.48659 0.00000 + 25 Bend 2 6 8 144.06565 0.00000 + 26 Bend 2 6 4 92.29511 -0.00000 + 27 Bend 3 8 6 79.60447 0.00000 + 28 Bend 4 1 5 39.49759 0.00000 + 29 Bend 4 1 6 46.79888 -0.00000 + 30 Bend 4 1 7 100.72708 0.00000 + 31 Bend 4 6 8 123.56812 0.00000 + 32 Bend 5 1 6 73.52090 0.00000 + 33 Bend 5 1 7 84.13776 0.00000 + 34 Bend 5 4 6 122.06356 0.00000 + 35 Bend 6 1 7 73.53451 0.00000 + 36 Bend 6 2 7 122.10468 0.00000 + 37 Torsion 1 2 6 8 166.83350 0.00000 + 38 Torsion 1 2 6 4 -16.56950 0.00000 + 39 Torsion 1 4 6 8 -165.82945 -0.00000 + 40 Torsion 1 4 6 2 16.56663 -0.00000 + 41 Torsion 1 5 4 6 91.07964 0.00000 + 42 Torsion 1 6 8 3 134.81884 -0.00000 + 43 Torsion 1 6 2 7 98.76292 0.00000 + 44 Torsion 1 6 4 5 -98.70328 0.00000 + 45 Torsion 1 7 2 6 -91.12311 -0.00000 + 46 Torsion 2 1 4 5 105.43174 0.00000 + 47 Torsion 2 1 4 6 -16.40529 0.00000 + 48 Torsion 2 1 5 4 -78.75003 0.00000 + 49 Torsion 2 1 6 8 -147.32962 0.00000 + 50 Torsion 2 1 6 4 157.21187 0.00000 + 51 Torsion 2 6 8 3 -2.60365 0.00000 + 52 Torsion 2 6 1 4 -157.21187 -0.00000 + 53 Torsion 2 6 1 5 -122.91363 -0.00000 + 54 Torsion 2 6 1 7 -34.26798 -0.00000 + 55 Torsion 2 6 4 5 -82.13665 0.00000 + 56 Torsion 2 7 1 4 78.71232 -0.00000 + 57 Torsion 2 7 1 5 114.71832 -0.00000 + 58 Torsion 2 7 1 6 40.20444 -0.00000 + 59 Torsion 3 8 6 4 -178.52176 -0.00000 + 60 Torsion 4 1 2 6 16.40390 -0.00000 + 61 Torsion 4 1 2 7 -105.47659 -0.00000 + 62 Torsion 4 1 6 8 55.45852 -0.00000 + 63 Torsion 4 5 1 6 -40.22668 0.00000 + 64 Torsion 4 5 1 7 -114.75509 -0.00000 + 65 Torsion 4 6 1 5 34.29824 0.00000 + 66 Torsion 4 6 1 7 122.94388 -0.00000 + 67 Torsion 4 6 2 7 82.19342 0.00000 + 68 Torsion 5 1 2 6 55.01029 -0.00000 + 69 Torsion 5 1 2 7 -66.87021 -0.00000 + 70 Torsion 5 1 4 6 -121.83703 -0.00000 + 71 Torsion 5 1 6 8 89.75675 0.00000 + 72 Torsion 5 4 1 6 121.83703 0.00000 + 73 Torsion 5 4 1 7 66.84200 -0.00000 + 74 Torsion 5 4 6 8 95.46727 0.00000 + 75 Torsion 6 1 2 7 -121.88049 -0.00000 + 76 Torsion 6 2 1 7 121.88049 0.00000 + 77 Torsion 6 4 1 7 -54.99503 -0.00000 + 78 Torsion 7 1 6 8 178.40240 -0.00000 + 79 Torsion 7 2 6 8 -94.40358 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 430.4 - Time prior to 1st pass: 430.4 + Time after variat. SCF: 381.2 + Time prior to 1st pass: 381.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343323459 -5.19D+01 8.68D-06 2.06D-08 382.1 + 4.75D-06 2.07D-08 + d= 0,ls=0.0,diis 2 -31.9343323585 -1.26D-08 2.79D-06 7.37D-10 383.1 + 8.12D-07 4.05D-10 + d= 0,ls=0.0,diis 3 -31.9343323585 5.13D-11 1.88D-06 6.27D-10 383.9 + 4.14D-07 3.42D-10 - Total DFT energy = -31.934165591495 - One electron energy = -78.878962123599 - Coulomb energy = 35.350971499142 - Exchange-Corr. energy = -8.392303717181 - Nuclear repulsion energy = 19.986128750142 + Total DFT energy = -31.934332358479 + One electron energy = -78.895934564413 + Coulomb energy = 35.358638212119 + Exchange-Corr. energy = -8.392675932110 + Nuclear repulsion energy = 19.995639925924 - Numeric. integr. density = 14.999995501130 + Numeric. integr. density = 15.000000868251 - Total iterative time = 3.6s + Total iterative time = 2.7s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.3D-08 hess=-3.2D-09 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 50 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10809557 0.96638747 1.40999362 + 2 h 1.0000 -1.36867824 0.16087731 0.48327096 + 3 h 1.0000 -0.81372608 -3.18252693 -0.62596751 + 4 h 1.0000 1.35071403 -0.21143592 0.53900988 + 5 li 3.0000 2.10851312 0.98145330 -0.67808406 + 6 li 3.0000 -0.17088588 -1.26877628 0.10335611 + 7 li 3.0000 -1.73038383 1.50683981 -0.75719574 + 8 h 1.0000 -0.04607572 -3.28879684 -0.61193396 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9956399259 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1289755522 0.0677098543 0.0351283763 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332358479 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8055,44 +12039,209 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000029 0.000010 0.000046 - 2 h -2.594347 0.045749 0.994550 0.000037 0.000020 0.000026 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 0.000006 0.000000 0.000003 - 5 li 3.681324 -2.300289 -1.347195 0.000003 0.000003 0.000003 - 6 li -0.023366 2.433125 0.175263 0.000006 0.000021 0.000000 - 7 li -3.643066 -2.373263 -1.346610 -0.000081 -0.000053 -0.000076 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.204271 1.826208 2.664502 0.000004 -0.000005 -0.000022 + 2 h -2.586427 0.304014 0.913250 0.000017 -0.000010 0.000018 + 3 h -1.537719 -6.014104 -1.182907 -0.000001 0.000002 -0.000004 + 4 h 2.552479 -0.399556 1.018581 0.000009 0.000000 0.000002 + 5 li 3.984512 1.854678 -1.281393 -0.000018 -0.000005 0.000024 + 6 li -0.322927 -2.397640 0.195315 0.000002 0.000001 -0.000006 + 7 li -3.269951 2.847514 -1.430892 -0.000011 0.000016 -0.000009 + 8 h -0.087070 -6.214925 -1.156388 -0.000002 0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 7 xyz: 2(+) wall time: 436.7 date: Fri Apr 8 13:07:21 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 50 -31.93433236 -2.6D-08 0.00001 0.00000 0.00053 0.00142 386.5 + ok ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92055 -0.00000 + 2 Stretch 1 4 1.92093 -0.00000 + 3 Stretch 1 5 2.89171 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89289 0.00001 + 6 Stretch 2 6 1.90341 -0.00000 + 7 Stretch 2 7 1.86580 0.00001 + 8 Stretch 3 8 0.77510 0.00000 + 9 Stretch 4 5 1.86509 -0.00001 + 10 Stretch 4 6 1.90343 -0.00000 + 11 Stretch 6 8 2.14656 -0.00000 + 12 Bend 1 2 6 85.83986 0.00000 + 13 Bend 1 2 7 99.63156 0.00000 + 14 Bend 1 4 5 99.58746 -0.00000 + 15 Bend 1 4 6 85.82866 0.00000 + 16 Bend 1 5 4 40.92054 0.00000 + 17 Bend 1 6 8 165.63098 0.00000 + 18 Bend 1 6 2 47.35636 -0.00000 + 19 Bend 1 6 4 47.36778 -0.00000 + 20 Bend 1 7 2 40.88397 -0.00000 + 21 Bend 2 1 4 91.22944 0.00000 + 22 Bend 2 1 5 100.70104 0.00000 + 23 Bend 2 1 6 46.80378 0.00000 + 24 Bend 2 1 7 39.48446 0.00000 + 25 Bend 2 6 8 144.08890 0.00000 + 26 Bend 2 6 4 92.30035 -0.00000 + 27 Bend 3 8 6 79.59672 -0.00000 + 28 Bend 4 1 5 39.49199 -0.00000 + 29 Bend 4 1 6 46.80356 0.00000 + 30 Bend 4 1 7 100.71828 0.00000 + 31 Bend 4 6 8 123.54118 0.00000 + 32 Bend 5 1 6 73.51645 0.00000 + 33 Bend 5 1 7 84.12908 0.00000 + 34 Bend 5 4 6 122.05482 0.00000 + 35 Bend 6 1 7 73.52317 0.00000 + 36 Bend 6 2 7 122.08178 0.00000 + 37 Torsion 1 2 6 8 166.80109 0.00000 + 38 Torsion 1 2 6 4 -16.56598 0.00000 + 39 Torsion 1 4 6 8 -165.80588 -0.00000 + 40 Torsion 1 4 6 2 16.56285 -0.00000 + 41 Torsion 1 5 4 6 91.07340 -0.00000 + 42 Torsion 1 6 8 3 134.94605 -0.00000 + 43 Torsion 1 6 2 7 98.76567 0.00000 + 44 Torsion 1 6 4 5 -98.70603 0.00000 + 45 Torsion 1 7 2 6 -91.11944 -0.00000 + 46 Torsion 2 1 4 5 105.42612 0.00000 + 47 Torsion 2 1 4 6 -16.40105 0.00000 + 48 Torsion 2 1 5 4 -78.75701 0.00000 + 49 Torsion 2 1 6 8 -147.33998 0.00000 + 50 Torsion 2 1 6 4 157.21791 0.00000 + 51 Torsion 2 6 8 3 -2.46044 0.00000 + 52 Torsion 2 6 1 4 -157.21791 -0.00000 + 53 Torsion 2 6 1 5 -122.91923 -0.00000 + 54 Torsion 2 6 1 7 -34.27842 -0.00000 + 55 Torsion 2 6 4 5 -82.14318 0.00000 + 56 Torsion 2 7 1 4 78.73176 0.00000 + 57 Torsion 2 7 1 5 114.73139 -0.00000 + 58 Torsion 2 7 1 6 40.21945 -0.00000 + 59 Torsion 3 8 6 4 -178.42295 -0.00000 + 60 Torsion 4 1 2 6 16.40100 -0.00000 + 61 Torsion 4 1 2 7 -105.45611 -0.00000 + 62 Torsion 4 1 6 8 55.44211 0.00000 + 63 Torsion 4 5 1 6 -40.23669 -0.00000 + 64 Torsion 4 5 1 7 -114.75580 -0.00000 + 65 Torsion 4 6 1 5 34.29868 -0.00000 + 66 Torsion 4 6 1 7 122.93949 -0.00000 + 67 Torsion 4 6 2 7 82.19969 0.00000 + 68 Torsion 5 1 2 6 55.00317 -0.00000 + 69 Torsion 5 1 2 7 -66.85394 -0.00000 + 70 Torsion 5 1 4 6 -121.82718 -0.00000 + 71 Torsion 5 1 6 8 89.74079 -0.00000 + 72 Torsion 5 4 1 6 121.82718 0.00000 + 73 Torsion 5 4 1 7 66.83526 -0.00000 + 74 Torsion 5 4 6 8 95.48810 0.00000 + 75 Torsion 6 1 2 7 -121.85711 -0.00000 + 76 Torsion 6 2 1 7 121.85711 0.00000 + 77 Torsion 6 4 1 7 -54.99192 -0.00000 + 78 Torsion 7 1 6 8 178.38160 -0.00000 + 79 Torsion 7 2 6 8 -94.43325 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 436.9 - Time prior to 1st pass: 436.9 + Time after variat. SCF: 386.6 + Time prior to 1st pass: 386.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343323667 -5.19D+01 5.91D-06 1.33D-08 387.6 + 3.38D-06 1.32D-08 + d= 0,ls=0.0,diis 2 -31.9343323744 -7.71D-09 1.23D-06 1.83D-10 388.5 + 5.00D-07 1.31D-10 - Total DFT energy = -31.934165396251 - One electron energy = -78.900385690430 - Coulomb energy = 35.361548239383 - Exchange-Corr. energy = -8.392651765864 - Nuclear repulsion energy = 19.997323820660 + Total DFT energy = -31.934332374410 + One electron energy = -78.896167088436 + Coulomb energy = 35.358776111960 + Exchange-Corr. energy = -8.392669794868 + Nuclear repulsion energy = 19.995728396934 - Numeric. integr. density = 14.999995098424 + Numeric. integr. density = 15.000000884389 - Total iterative time = 3.6s + Total iterative time = 1.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.8D-08 hess= 2.0D-09 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 51 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10813517 0.96638934 1.41005663 + 2 h 1.0000 -1.36886809 0.16096377 0.48345877 + 3 h 1.0000 -0.81353162 -3.18226835 -0.62659318 + 4 h 1.0000 1.35067576 -0.21148992 0.53887632 + 5 li 3.0000 2.10854243 0.98126047 -0.67824183 + 6 li 3.0000 -0.17116912 -1.26872238 0.10337519 + 7 li 3.0000 -1.73030294 1.50674029 -0.75713420 + 8 h 1.0000 -0.04590862 -3.28885129 -0.61134840 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9957283969 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1284712419 0.0668156912 0.0350749338 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332374410 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8102,176 +12251,144 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000002 -0.000002 0.000013 - 2 h -2.594347 0.045749 0.994550 -0.000044 -0.000116 -0.000084 - 3 h -0.055571 5.922488 -1.947428 -0.000000 0.000001 0.000004 - 4 h 2.594897 0.097501 0.994082 0.000009 -0.000006 -0.000015 - 5 li 3.681324 -2.300289 -1.347195 0.000002 -0.000003 0.000011 - 6 li -0.023366 2.433125 0.175263 -0.000021 0.000002 -0.000013 - 7 li -3.633066 -2.363263 -1.346610 0.000055 0.000124 0.000092 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 + 1 li 0.204346 1.826211 2.664621 0.000001 -0.000005 -0.000021 + 2 h -2.586786 0.304177 0.913605 0.000011 -0.000007 0.000016 + 3 h -1.537352 -6.013615 -1.184089 -0.000025 0.000007 -0.000004 + 4 h 2.552407 -0.399658 1.018329 0.000015 0.000002 -0.000001 + 5 li 3.984567 1.854313 -1.281691 -0.000016 -0.000005 0.000024 + 6 li -0.323463 -2.397538 0.195351 -0.000002 0.000000 -0.000006 + 7 li -3.269798 2.847326 -1.430776 -0.000008 0.000010 -0.000006 + 8 h -0.086755 -6.215028 -1.155281 0.000023 -0.000002 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 7 xyz: 2(-) wall time: 443.3 date: Fri Apr 8 13:07:27 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 51 -31.93433237 -1.6D-08 0.00003 0.00000 0.00041 0.00118 391.1 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92063 -0.00000 + 2 Stretch 1 4 1.92101 -0.00000 + 3 Stretch 1 5 2.89186 -0.00001 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89284 0.00000 + 6 Stretch 2 6 1.90340 -0.00000 + 7 Stretch 2 7 1.86570 0.00001 + 8 Stretch 3 8 0.77514 0.00003 + 9 Stretch 4 5 1.86504 -0.00001 + 10 Stretch 4 6 1.90353 0.00000 + 11 Stretch 6 8 2.14650 -0.00000 + 12 Bend 1 2 6 85.83811 0.00000 + 13 Bend 1 2 7 99.63021 0.00000 + 14 Bend 1 4 5 99.59353 -0.00000 + 15 Bend 1 4 6 85.82431 -0.00000 + 16 Bend 1 5 4 40.91895 0.00000 + 17 Bend 1 6 8 165.60580 0.00000 + 18 Bend 1 6 2 47.35855 -0.00000 + 19 Bend 1 6 4 47.36951 -0.00000 + 20 Bend 1 7 2 40.88701 -0.00000 + 21 Bend 2 1 4 91.23170 0.00000 + 22 Bend 2 1 5 100.70361 0.00000 + 23 Bend 2 1 6 46.80334 0.00000 + 24 Bend 2 1 7 39.48277 0.00000 + 25 Bend 2 6 8 144.10680 -0.00000 + 26 Bend 2 6 4 92.30427 -0.00000 + 27 Bend 3 8 6 79.59245 -0.00000 + 28 Bend 4 1 5 39.48753 -0.00000 + 29 Bend 4 1 6 46.80618 0.00000 + 30 Bend 4 1 7 100.71057 0.00000 + 31 Bend 4 6 8 123.52046 0.00000 + 32 Bend 5 1 6 73.51604 0.00000 + 33 Bend 5 1 7 84.12602 0.00000 + 34 Bend 5 4 6 122.05738 0.00000 + 35 Bend 6 1 7 73.51558 0.00000 + 36 Bend 6 2 7 122.06783 0.00000 + 37 Torsion 1 2 6 8 166.77548 0.00000 + 38 Torsion 1 2 6 4 -16.56595 0.00000 + 39 Torsion 1 4 6 8 -165.78618 -0.00000 + 40 Torsion 1 4 6 2 16.56295 -0.00000 + 41 Torsion 1 5 4 6 91.07248 -0.00000 + 42 Torsion 1 6 8 3 135.05125 -0.00000 + 43 Torsion 1 6 2 7 98.76266 0.00000 + 44 Torsion 1 6 4 5 -98.71053 0.00000 + 45 Torsion 1 7 2 6 -91.11396 -0.00000 + 46 Torsion 2 1 4 5 105.42881 0.00000 + 47 Torsion 2 1 4 6 -16.40041 0.00000 + 48 Torsion 2 1 5 4 -78.75547 0.00000 + 49 Torsion 2 1 6 8 -147.34884 0.00000 + 50 Torsion 2 1 6 4 157.21868 0.00000 + 51 Torsion 2 6 8 3 -2.34337 0.00000 + 52 Torsion 2 6 1 4 -157.21868 -0.00000 + 53 Torsion 2 6 1 5 -122.92448 -0.00000 + 54 Torsion 2 6 1 7 -34.28467 -0.00000 + 55 Torsion 2 6 4 5 -82.14758 0.00000 + 56 Torsion 2 7 1 4 78.74453 0.00000 + 57 Torsion 2 7 1 5 114.74115 -0.00000 + 58 Torsion 2 7 1 6 40.22860 -0.00000 + 59 Torsion 3 8 6 4 -178.33761 0.00000 + 60 Torsion 4 1 2 6 16.40119 -0.00000 + 61 Torsion 4 1 2 7 -105.44146 -0.00000 + 62 Torsion 4 1 6 8 55.43247 0.00000 + 63 Torsion 4 5 1 6 -40.23780 -0.00000 + 64 Torsion 4 5 1 7 -114.74986 -0.00000 + 65 Torsion 4 6 1 5 34.29420 -0.00000 + 66 Torsion 4 6 1 7 122.93401 -0.00000 + 67 Torsion 4 6 2 7 82.19671 0.00000 + 68 Torsion 5 1 2 6 54.99883 -0.00000 + 69 Torsion 5 1 2 7 -66.84382 -0.00000 + 70 Torsion 5 1 4 6 -121.82922 -0.00000 + 71 Torsion 5 1 6 8 89.72668 -0.00000 + 72 Torsion 5 4 1 6 121.82922 0.00000 + 73 Torsion 5 4 1 7 66.83752 -0.00000 + 74 Torsion 5 4 6 8 95.50329 0.00000 + 75 Torsion 6 1 2 7 -121.84265 -0.00000 + 76 Torsion 6 2 1 7 121.84265 0.00000 + 77 Torsion 6 4 1 7 -54.99170 -0.00000 + 78 Torsion 7 1 6 8 178.36649 0.00000 + 79 Torsion 7 2 6 8 -94.46186 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 443.5 - Time prior to 1st pass: 443.5 + Time after variat. SCF: 391.2 + Time prior to 1st pass: 391.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343323805 -5.19D+01 2.11D-06 5.61D-10 392.2 + 1.07D-06 6.53D-10 + d= 0,ls=0.0,diis 2 -31.9343323809 -3.71D-10 1.32D-06 1.54D-10 393.1 + 3.35D-07 1.07D-10 - Total DFT energy = -31.934165369797 - One electron energy = -78.882700304982 - Coulomb energy = 35.352868974664 - Exchange-Corr. energy = -8.392338553661 - Nuclear repulsion energy = 19.988004514181 + Total DFT energy = -31.934332380851 + One electron energy = -78.896071377143 + Coulomb energy = 35.358725912113 + Exchange-Corr. energy = -8.392669769875 + Nuclear repulsion energy = 19.995682854054 - Numeric. integr. density = 14.999995125200 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000003 -0.000008 0.000010 - 2 h -2.594347 0.045749 0.994550 0.000038 0.000107 0.000082 - 3 h -0.055571 5.922488 -1.947428 -0.000000 -0.000003 -0.000003 - 4 h 2.594897 0.097501 0.994082 -0.000004 -0.000002 0.000014 - 5 li 3.681324 -2.300289 -1.347195 -0.000004 0.000005 -0.000010 - 6 li -0.023366 2.433125 0.175263 0.000019 0.000019 -0.000003 - 7 li -3.633066 -2.383263 -1.346610 -0.000053 -0.000121 -0.000090 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(+) wall time: 449.8 date: Fri Apr 8 13:07:34 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 449.9 - Time prior to 1st pass: 449.9 - - - Total DFT energy = -31.934165358178 - One electron energy = -78.900325472536 - Coulomb energy = 35.361604474677 - Exchange-Corr. energy = -8.392695442288 - Nuclear repulsion energy = 19.997251081968 - - Numeric. integr. density = 14.999995124967 - - Total iterative time = 3.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000042 -0.000005 -0.000015 - 2 h -2.594347 0.045749 0.994550 -0.000044 -0.000089 -0.000096 - 3 h -0.055571 5.922488 -1.947428 0.000001 -0.000002 -0.000002 - 4 h 2.594897 0.097501 0.994082 0.000009 -0.000019 0.000009 - 5 li 3.681324 -2.300289 -1.347195 0.000000 0.000011 -0.000014 - 6 li -0.023366 2.433125 0.175263 -0.000002 0.000009 -0.000012 - 7 li -3.633066 -2.373263 -1.336610 0.000077 0.000093 0.000132 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(-) wall time: 456.3 date: Fri Apr 8 13:07:40 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 456.4 - Time prior to 1st pass: 456.4 - - - Total DFT energy = -31.934165312174 - One electron energy = -78.882761725746 - Coulomb energy = 35.352814313788 - Exchange-Corr. energy = -8.392295216924 - Nuclear repulsion energy = 19.988077316708 - - Numeric. integr. density = 14.999995119800 - - Total iterative time = 3.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7511 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000043 -0.000004 0.000038 - 2 h -2.594347 0.045749 0.994550 0.000038 0.000080 0.000095 - 3 h -0.055571 5.922488 -1.947428 -0.000001 -0.000001 0.000002 - 4 h 2.594897 0.097501 0.994082 -0.000004 0.000011 -0.000010 - 5 li 3.681324 -2.300289 -1.347195 -0.000002 -0.000009 0.000016 - 6 li -0.023366 2.433125 0.175263 -0.000000 0.000013 -0.000004 - 7 li -3.633066 -2.373263 -1.356610 -0.000074 -0.000090 -0.000130 - 8 h -0.065396 6.437282 -0.576742 0.000000 0.000000 0.000000 - - atom: 8 xyz: 1(+) wall time: 463.0 date: Fri Apr 8 13:07:47 2022 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 463.2 - Time prior to 1st pass: 463.2 - - - Total DFT energy = -31.934165982182 - One electron energy = -78.891623309633 - Coulomb energy = 35.357250115518 - Exchange-Corr. energy = -8.392502179177 - Nuclear repulsion energy = 19.992709391111 - - Numeric. integr. density = 14.999995105893 + Numeric. integr. density = 15.000000871309 Total iterative time = 1.9s @@ -8280,7 +12397,61 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-8.5D-09 hess= 2.0D-09 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 52 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10813686 0.96633524 1.41010767 + 2 h 1.0000 -1.36892401 0.16103080 0.48340812 + 3 h 1.0000 -0.81344073 -3.18237174 -0.62653641 + 4 h 1.0000 1.35059118 -0.21153179 0.53883954 + 5 li 3.0000 2.10851635 0.98122663 -0.67829382 + 6 li 3.0000 -0.17125856 -1.26870612 0.10332802 + 7 li 3.0000 -1.73023796 1.50689803 -0.75707367 + 8 h 1.0000 -0.04581017 -3.28885914 -0.61133016 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9956828541 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1282866069 0.0671409923 0.0351218678 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332380851 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8290,35 +12461,144 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000002 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000005 0.000001 - 3 h -0.055571 5.922488 -1.947428 0.000002 0.000003 0.000011 - 4 h 2.594897 0.097501 0.994082 0.000002 -0.000003 -0.000002 - 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 -0.000004 0.000011 -0.000008 - 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 - 8 h -0.055396 6.437282 -0.576742 0.000001 -0.000004 -0.000015 + 1 li 0.204349 1.826109 2.664717 0.000002 -0.000005 -0.000019 + 2 h -2.586891 0.304304 0.913509 0.000009 -0.000006 0.000014 + 3 h -1.537180 -6.013811 -1.183982 -0.000020 0.000006 -0.000004 + 4 h 2.552247 -0.399737 1.018259 0.000013 0.000002 -0.000000 + 5 li 3.984518 1.854249 -1.281789 -0.000014 -0.000005 0.000022 + 6 li -0.323632 -2.397507 0.195262 -0.000001 0.000001 -0.000006 + 7 li -3.269676 2.847624 -1.430662 -0.000007 0.000009 -0.000005 + 8 h -0.086569 -6.215043 -1.155246 0.000018 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 8 xyz: 1(-) wall time: 467.7 date: Fri Apr 8 13:07:52 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 52 -31.93433238 -6.4D-09 0.00002 0.00000 0.00013 0.00030 395.7 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92068 -0.00000 + 2 Stretch 1 4 1.92098 -0.00000 + 3 Stretch 1 5 2.89191 -0.00001 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89284 0.00000 + 6 Stretch 2 6 1.90342 -0.00000 + 7 Stretch 2 7 1.86566 0.00001 + 8 Stretch 3 8 0.77513 0.00002 + 9 Stretch 4 5 1.86508 -0.00001 + 10 Stretch 4 6 1.90350 0.00000 + 11 Stretch 6 8 2.14651 -0.00000 + 12 Bend 1 2 6 85.83641 0.00000 + 13 Bend 1 2 7 99.62944 0.00000 + 14 Bend 1 4 5 99.59559 -0.00000 + 15 Bend 1 4 6 85.82563 -0.00000 + 16 Bend 1 5 4 40.91709 0.00000 + 17 Bend 1 6 8 165.59777 0.00000 + 18 Bend 1 6 2 47.35983 -0.00000 + 19 Bend 1 6 4 47.36889 -0.00000 + 20 Bend 1 7 2 40.88836 -0.00000 + 21 Bend 2 1 4 91.23055 0.00000 + 22 Bend 2 1 5 100.70086 0.00000 + 23 Bend 2 1 6 46.80376 0.00000 + 24 Bend 2 1 7 39.48220 0.00000 + 25 Bend 2 6 8 144.11358 -0.00000 + 26 Bend 2 6 4 92.30399 -0.00000 + 27 Bend 3 8 6 79.59301 -0.00000 + 28 Bend 4 1 5 39.48732 -0.00000 + 29 Bend 4 1 6 46.80548 0.00000 + 30 Bend 4 1 7 100.70888 0.00000 + 31 Bend 4 6 8 123.51405 0.00000 + 32 Bend 5 1 6 73.51540 0.00000 + 33 Bend 5 1 7 84.12340 0.00000 + 34 Bend 5 4 6 122.05736 0.00000 + 35 Bend 6 1 7 73.51620 0.00000 + 36 Bend 6 2 7 122.06980 0.00000 + 37 Torsion 1 2 6 8 166.77056 0.00000 + 38 Torsion 1 2 6 4 -16.56882 0.00000 + 39 Torsion 1 4 6 8 -165.78079 -0.00000 + 40 Torsion 1 4 6 2 16.56634 -0.00000 + 41 Torsion 1 5 4 6 91.07536 -0.00000 + 42 Torsion 1 6 8 3 135.05480 -0.00000 + 43 Torsion 1 6 2 7 98.76073 0.00000 + 44 Torsion 1 6 4 5 -98.71380 0.00000 + 45 Torsion 1 7 2 6 -91.11180 -0.00000 + 46 Torsion 2 1 4 5 105.42591 0.00000 + 47 Torsion 2 1 4 6 -16.40353 0.00000 + 48 Torsion 2 1 5 4 -78.75701 -0.00000 + 49 Torsion 2 1 6 8 -147.36146 0.00000 + 50 Torsion 2 1 6 4 157.21438 0.00000 + 51 Torsion 2 6 8 3 -2.34823 0.00000 + 52 Torsion 2 6 1 4 -157.21438 -0.00000 + 53 Torsion 2 6 1 5 -122.92032 -0.00000 + 54 Torsion 2 6 1 7 -34.28334 -0.00000 + 55 Torsion 2 6 4 5 -82.14745 0.00000 + 56 Torsion 2 7 1 4 78.74456 0.00000 + 57 Torsion 2 7 1 5 114.74046 -0.00000 + 58 Torsion 2 7 1 6 40.22787 -0.00000 + 59 Torsion 3 8 6 4 -178.34523 0.00000 + 60 Torsion 4 1 2 6 16.40400 -0.00000 + 61 Torsion 4 1 2 7 -105.44037 -0.00000 + 62 Torsion 4 1 6 8 55.42415 0.00000 + 63 Torsion 4 5 1 6 -40.23728 -0.00000 + 64 Torsion 4 5 1 7 -114.75074 -0.00000 + 65 Torsion 4 6 1 5 34.29406 -0.00000 + 66 Torsion 4 6 1 7 122.93104 0.00000 + 67 Torsion 4 6 2 7 82.19191 0.00000 + 68 Torsion 5 1 2 6 55.00166 -0.00000 + 69 Torsion 5 1 2 7 -66.84271 -0.00000 + 70 Torsion 5 1 4 6 -121.82944 -0.00000 + 71 Torsion 5 1 6 8 89.71822 -0.00000 + 72 Torsion 5 4 1 6 121.82944 0.00000 + 73 Torsion 5 4 1 7 66.83519 -0.00000 + 74 Torsion 5 4 6 8 95.50542 0.00000 + 75 Torsion 6 1 2 7 -121.84438 -0.00000 + 76 Torsion 6 2 1 7 121.84438 0.00000 + 77 Torsion 6 4 1 7 -54.99426 -0.00000 + 78 Torsion 7 1 6 8 178.35519 0.00000 + 79 Torsion 7 2 6 8 -94.46871 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 467.9 - Time prior to 1st pass: 467.9 + Time after variat. SCF: 395.8 + Time prior to 1st pass: 395.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343323869 -5.19D+01 3.58D-06 5.74D-10 396.7 + 1.15D-06 5.62D-10 + d= 0,ls=0.0,diis 2 -31.9343323870 -5.07D-11 2.19D-06 4.08D-10 397.7 + 4.03D-07 2.33D-10 - Total DFT energy = -31.934165994100 - One electron energy = -78.891413972934 - Coulomb energy = 35.357141405522 - Exchange-Corr. energy = -8.392475992033 - Nuclear repulsion energy = 19.992582565344 + Total DFT energy = -31.934332386966 + One electron energy = -78.896086031345 + Coulomb energy = 35.358727338356 + Exchange-Corr. energy = -8.392668421062 + Nuclear repulsion energy = 19.995694727086 - Numeric. integr. density = 14.999995108476 + Numeric. integr. density = 15.000000872987 Total iterative time = 1.9s @@ -8327,7 +12607,61 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-7.0D-09 hess= 9.1D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 53 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10814435 0.96631845 1.41016517 + 2 h 1.0000 -1.36898109 0.16110689 0.48343960 + 3 h 1.0000 -0.81334333 -3.18242140 -0.62656257 + 4 h 1.0000 1.35051802 -0.21156928 0.53883065 + 5 li 3.0000 2.10847429 0.98113532 -0.67837992 + 6 li 3.0000 -0.17137634 -1.26867950 0.10334274 + 7 li 3.0000 -1.73016013 1.50696128 -0.75706582 + 8 h 1.0000 -0.04570281 -3.28882984 -0.61132057 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9956947271 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1280049426 0.0670721024 0.0350991041 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332386966 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8337,44 +12671,207 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 -0.000001 -0.000005 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000002 -0.000001 - 3 h -0.055571 5.922488 -1.947428 -0.000002 -0.000015 -0.000034 - 4 h 2.594897 0.097501 0.994082 0.000003 -0.000005 0.000001 - 5 li 3.681324 -2.300289 -1.347195 -0.000001 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 0.000002 0.000010 -0.000008 - 7 li -3.633066 -2.373263 -1.346610 0.000001 0.000001 0.000000 - 8 h -0.075396 6.437282 -0.576742 0.000000 0.000015 0.000031 + 1 li 0.204363 1.826077 2.664826 0.000002 -0.000006 -0.000018 + 2 h -2.586999 0.304448 0.913568 0.000008 -0.000006 0.000013 + 3 h -1.536996 -6.013904 -1.184032 -0.000019 0.000006 -0.000004 + 4 h 2.552109 -0.399808 1.018242 0.000012 0.000002 -0.000000 + 5 li 3.984439 1.854077 -1.281952 -0.000013 -0.000005 0.000021 + 6 li -0.323854 -2.397457 0.195289 -0.000000 0.000001 -0.000005 + 7 li -3.269529 2.847744 -1.430647 -0.000007 0.000009 -0.000004 + 8 h -0.086366 -6.214987 -1.155228 0.000017 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 8 xyz: 2(+) wall time: 472.7 date: Fri Apr 8 13:07:57 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 53 -31.93433239 -6.1D-09 0.00002 0.00000 0.00011 0.00022 400.2 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92070 -0.00000 + 2 Stretch 1 4 1.92097 -0.00000 + 3 Stretch 1 5 2.89198 -0.00001 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89284 0.00000 + 6 Stretch 2 6 1.90342 -0.00000 + 7 Stretch 2 7 1.86564 0.00001 + 8 Stretch 3 8 0.77513 0.00002 + 9 Stretch 4 5 1.86511 -0.00001 + 10 Stretch 4 6 1.90350 0.00000 + 11 Stretch 6 8 2.14652 -0.00000 + 12 Bend 1 2 6 85.83560 0.00000 + 13 Bend 1 2 7 99.62965 0.00000 + 14 Bend 1 4 5 99.59816 -0.00000 + 15 Bend 1 4 6 85.82594 -0.00000 + 16 Bend 1 5 4 40.91528 0.00000 + 17 Bend 1 6 8 165.59113 0.00000 + 18 Bend 1 6 2 47.36057 -0.00000 + 19 Bend 1 6 4 47.36866 -0.00000 + 20 Bend 1 7 2 40.88880 -0.00000 + 21 Bend 2 1 4 91.23006 0.00000 + 22 Bend 2 1 5 100.69845 0.00000 + 23 Bend 2 1 6 46.80383 0.00000 + 24 Bend 2 1 7 39.48155 0.00000 + 25 Bend 2 6 8 144.12193 -0.00000 + 26 Bend 2 6 4 92.30403 -0.00000 + 27 Bend 3 8 6 79.59346 -0.00000 + 28 Bend 4 1 5 39.48656 -0.00000 + 29 Bend 4 1 6 46.80539 0.00000 + 30 Bend 4 1 7 100.70557 0.00000 + 31 Bend 4 6 8 123.50561 0.00000 + 32 Bend 5 1 6 73.51414 0.00000 + 33 Bend 5 1 7 84.11937 0.00000 + 34 Bend 5 4 6 122.05583 0.00000 + 35 Bend 6 1 7 73.51454 0.00000 + 36 Bend 6 2 7 122.06700 0.00000 + 37 Torsion 1 2 6 8 166.77088 0.00000 + 38 Torsion 1 2 6 4 -16.57033 0.00000 + 39 Torsion 1 4 6 8 -165.77960 -0.00000 + 40 Torsion 1 4 6 2 16.56812 -0.00000 + 41 Torsion 1 5 4 6 91.07707 -0.00000 + 42 Torsion 1 6 8 3 135.07832 -0.00000 + 43 Torsion 1 6 2 7 98.76040 0.00000 + 44 Torsion 1 6 4 5 -98.71698 0.00000 + 45 Torsion 1 7 2 6 -91.11045 -0.00000 + 46 Torsion 2 1 4 5 105.42288 0.00000 + 47 Torsion 2 1 4 6 -16.40510 0.00000 + 48 Torsion 2 1 5 4 -78.75897 -0.00000 + 49 Torsion 2 1 6 8 -147.38630 0.00000 + 50 Torsion 2 1 6 4 157.21217 0.00000 + 51 Torsion 2 6 8 3 -2.34913 0.00000 + 52 Torsion 2 6 1 4 -157.21217 -0.00000 + 53 Torsion 2 6 1 5 -122.91786 -0.00000 + 54 Torsion 2 6 1 7 -34.28440 -0.00000 + 55 Torsion 2 6 4 5 -82.14887 0.00000 + 56 Torsion 2 7 1 4 78.74771 0.00000 + 57 Torsion 2 7 1 5 114.74235 -0.00000 + 58 Torsion 2 7 1 6 40.22990 -0.00000 + 59 Torsion 3 8 6 4 -178.34432 0.00000 + 60 Torsion 4 1 2 6 16.40553 -0.00000 + 61 Torsion 4 1 2 7 -105.43588 -0.00000 + 62 Torsion 4 1 6 8 55.40153 0.00000 + 63 Torsion 4 5 1 6 -40.23829 -0.00000 + 64 Torsion 4 5 1 7 -114.75117 -0.00000 + 65 Torsion 4 6 1 5 34.29431 -0.00000 + 66 Torsion 4 6 1 7 122.92777 0.00000 + 67 Torsion 4 6 2 7 82.19007 0.00000 + 68 Torsion 5 1 2 6 55.00276 -0.00000 + 69 Torsion 5 1 2 7 -66.83865 -0.00000 + 70 Torsion 5 1 4 6 -121.82798 -0.00000 + 71 Torsion 5 1 6 8 89.69584 -0.00000 + 72 Torsion 5 4 1 6 121.82798 0.00000 + 73 Torsion 5 4 1 7 66.83229 -0.00000 + 74 Torsion 5 4 6 8 95.50342 0.00000 + 75 Torsion 6 1 2 7 -121.84141 -0.00000 + 76 Torsion 6 2 1 7 121.84141 0.00000 + 77 Torsion 6 4 1 7 -54.99569 -0.00000 + 78 Torsion 7 1 6 8 178.32930 0.00000 + 79 Torsion 7 2 6 8 -94.46871 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 472.9 - Time prior to 1st pass: 472.9 + Time after variat. SCF: 400.3 + Time prior to 1st pass: 400.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343323927 -5.19D+01 3.76D-06 4.48D-10 401.3 + 9.44D-07 4.10D-10 + d= 0,ls=0.0,diis 2 -31.9343323925 1.81D-10 2.21D-06 4.72D-10 402.2 + 3.91D-07 2.60D-10 - Total DFT energy = -31.934163445207 - One electron energy = -78.883460117666 - Coulomb energy = 35.353309538710 - Exchange-Corr. energy = -8.391931752782 - Nuclear repulsion energy = 19.987918886532 + Total DFT energy = -31.934332392530 + One electron energy = -78.896091806571 + Coulomb energy = 35.358724706956 + Exchange-Corr. energy = -8.392667082305 + Nuclear repulsion energy = 19.995701789390 - Numeric. integr. density = 14.999995210101 + Numeric. integr. density = 15.000000875494 - Total iterative time = 3.6s + Total iterative time = 1.9s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-6.0D-09 hess= 4.6D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 54 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10814683 0.96630841 1.41021819 + 2 h 1.0000 -1.36902711 0.16116854 0.48346832 + 3 h 1.0000 -0.81326711 -3.18246497 -0.62657653 + 4 h 1.0000 1.35045575 -0.21159491 0.53882903 + 5 li 3.0000 2.10843767 0.98105960 -0.67845773 + 6 li 3.0000 -0.17146816 -1.26865982 0.10336495 + 7 li 3.0000 -1.73008735 1.50700491 -0.75706575 + 8 h 1.0000 -0.04561756 -3.28879984 -0.61133120 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9957017894 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1278039475 0.0669872196 0.0350896115 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332392530 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8384,44 +12881,207 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000002 0.000012 - 2 h -2.594347 0.045749 0.994550 -0.000002 -0.000004 0.000000 - 3 h -0.055571 5.922488 -1.947428 0.000008 -0.000462 -0.001092 - 4 h 2.594897 0.097501 0.994082 0.000002 -0.000004 -0.000000 - 5 li 3.681324 -2.300289 -1.347195 -0.000000 0.000001 0.000000 - 6 li -0.023366 2.433125 0.175263 -0.000000 -0.000034 -0.000017 - 7 li -3.633066 -2.373263 -1.346610 0.000000 0.000001 -0.000000 - 8 h -0.065396 6.447282 -0.576742 -0.000008 0.000505 0.001098 + 1 li 0.204368 1.826058 2.664926 0.000002 -0.000005 -0.000017 + 2 h -2.587086 0.304564 0.913623 0.000007 -0.000005 0.000012 + 3 h -1.536852 -6.013987 -1.184058 -0.000018 0.000005 -0.000004 + 4 h 2.551991 -0.399856 1.018239 0.000011 0.000001 -0.000000 + 5 li 3.984369 1.853934 -1.282099 -0.000012 -0.000004 0.000020 + 6 li -0.324028 -2.397419 0.195331 -0.000000 0.000002 -0.000005 + 7 li -3.269391 2.847826 -1.430647 -0.000006 0.000008 -0.000003 + 8 h -0.086205 -6.214931 -1.155248 0.000017 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 8 xyz: 2(-) wall time: 479.4 date: Fri Apr 8 13:08:04 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 54 -31.93433239 -5.6D-09 0.00002 0.00000 0.00009 0.00017 404.9 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92072 -0.00000 + 2 Stretch 1 4 1.92097 -0.00000 + 3 Stretch 1 5 2.89205 -0.00001 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89285 0.00000 + 6 Stretch 2 6 1.90343 -0.00000 + 7 Stretch 2 7 1.86563 0.00001 + 8 Stretch 3 8 0.77513 0.00002 + 9 Stretch 4 5 1.86514 -0.00001 + 10 Stretch 4 6 1.90349 0.00000 + 11 Stretch 6 8 2.14653 -0.00000 + 12 Bend 1 2 6 85.83496 0.00000 + 13 Bend 1 2 7 99.62980 0.00000 + 14 Bend 1 4 5 99.60058 -0.00000 + 15 Bend 1 4 6 85.82635 -0.00000 + 16 Bend 1 5 4 40.91358 0.00000 + 17 Bend 1 6 8 165.58664 0.00000 + 18 Bend 1 6 2 47.36113 -0.00000 + 19 Bend 1 6 4 47.36845 -0.00000 + 20 Bend 1 7 2 40.88918 -0.00000 + 21 Bend 2 1 4 91.22951 0.00000 + 22 Bend 2 1 5 100.69613 0.00000 + 23 Bend 2 1 6 46.80391 0.00000 + 24 Bend 2 1 7 39.48102 0.00000 + 25 Bend 2 6 8 144.12836 -0.00000 + 26 Bend 2 6 4 92.30391 -0.00000 + 27 Bend 3 8 6 79.59405 -0.00000 + 28 Bend 4 1 5 39.48584 -0.00000 + 29 Bend 4 1 6 46.80520 0.00000 + 30 Bend 4 1 7 100.70246 0.00000 + 31 Bend 4 6 8 123.49918 0.00000 + 32 Bend 5 1 6 73.51291 0.00000 + 33 Bend 5 1 7 84.11558 0.00000 + 34 Bend 5 4 6 122.05447 0.00000 + 35 Bend 6 1 7 73.51310 0.00000 + 36 Bend 6 2 7 122.06445 0.00000 + 37 Torsion 1 2 6 8 166.77270 0.00000 + 38 Torsion 1 2 6 4 -16.57180 0.00000 + 39 Torsion 1 4 6 8 -165.77969 -0.00000 + 40 Torsion 1 4 6 2 16.56979 -0.00000 + 41 Torsion 1 5 4 6 91.07884 -0.00000 + 42 Torsion 1 6 8 3 135.09692 -0.00000 + 43 Torsion 1 6 2 7 98.76012 0.00000 + 44 Torsion 1 6 4 5 -98.72007 0.00000 + 45 Torsion 1 7 2 6 -91.10932 -0.00000 + 46 Torsion 2 1 4 5 105.42009 0.00000 + 47 Torsion 2 1 4 6 -16.40662 0.00000 + 48 Torsion 2 1 5 4 -78.76071 -0.00000 + 49 Torsion 2 1 6 8 -147.40810 0.00000 + 50 Torsion 2 1 6 4 157.21001 0.00000 + 51 Torsion 2 6 8 3 -2.35319 0.00000 + 52 Torsion 2 6 1 4 -157.21001 -0.00000 + 53 Torsion 2 6 1 5 -122.91552 -0.00000 + 54 Torsion 2 6 1 7 -34.28538 -0.00000 + 55 Torsion 2 6 4 5 -82.15027 0.00000 + 56 Torsion 2 7 1 4 78.75055 0.00000 + 57 Torsion 2 7 1 5 114.74398 -0.00000 + 58 Torsion 2 7 1 6 40.23173 -0.00000 + 59 Torsion 3 8 6 4 -178.34474 -0.00000 + 60 Torsion 4 1 2 6 16.40698 -0.00000 + 61 Torsion 4 1 2 7 -105.43175 -0.00000 + 62 Torsion 4 1 6 8 55.38188 0.00000 + 63 Torsion 4 5 1 6 -40.23911 -0.00000 + 64 Torsion 4 5 1 7 -114.75157 -0.00000 + 65 Torsion 4 6 1 5 34.29449 -0.00000 + 66 Torsion 4 6 1 7 122.92463 0.00000 + 67 Torsion 4 6 2 7 82.18833 0.00000 + 68 Torsion 5 1 2 6 55.00378 -0.00000 + 69 Torsion 5 1 2 7 -66.83495 -0.00000 + 70 Torsion 5 1 4 6 -121.82671 -0.00000 + 71 Torsion 5 1 6 8 89.67638 -0.00000 + 72 Torsion 5 4 1 6 121.82671 0.00000 + 73 Torsion 5 4 1 7 66.82957 -0.00000 + 74 Torsion 5 4 6 8 95.50025 0.00000 + 75 Torsion 6 1 2 7 -121.83873 -0.00000 + 76 Torsion 6 2 1 7 121.83873 0.00000 + 77 Torsion 6 4 1 7 -54.99714 -0.00000 + 78 Torsion 7 1 6 8 178.30651 0.00000 + 79 Torsion 7 2 6 8 -94.46717 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 479.6 - Time prior to 1st pass: 479.6 + Time after variat. SCF: 405.0 + Time prior to 1st pass: 405.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343323980 -5.19D+01 3.91D-06 3.80D-10 406.0 + 8.74D-07 3.72D-10 + d= 0,ls=0.0,diis 2 -31.9343323979 1.28D-10 2.08D-06 4.24D-10 406.9 + 3.68D-07 2.27D-10 - Total DFT energy = -31.934163522569 - One electron energy = -78.899617674479 - Coulomb energy = 35.361103611942 - Exchange-Corr. energy = -8.393050920335 - Nuclear repulsion energy = 19.997401460303 + Total DFT energy = -31.934332397864 + One electron energy = -78.896155025904 + Coulomb energy = 35.358755695356 + Exchange-Corr. energy = -8.392667008386 + Nuclear repulsion energy = 19.995733941070 - Numeric. integr. density = 14.999995022057 + Numeric. integr. density = 15.000000879889 - Total iterative time = 3.7s + Total iterative time = 1.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-5.3D-09 hess=-3.2D-11 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 55 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10814485 0.96629589 1.41028218 + 2 h 1.0000 -1.36906135 0.16121794 0.48350783 + 3 h 1.0000 -0.81321116 -3.18248376 -0.62659791 + 4 h 1.0000 1.35040962 -0.21160508 0.53884258 + 5 li 3.0000 2.10838883 0.98099246 -0.67854060 + 6 li 3.0000 -0.17153313 -1.26863968 0.10339056 + 7 li 3.0000 -1.73000878 1.50701164 -0.75708881 + 8 h 1.0000 -0.04555590 -3.28876749 -0.61134654 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9957339411 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1276632733 0.0667877162 0.0350278928 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332397864 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8431,44 +13091,207 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000001 -0.000008 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000003 -0.000003 -0.000001 - 3 h -0.055571 5.922488 -1.947428 -0.000008 0.000444 0.001092 - 4 h 2.594897 0.097501 0.994082 0.000003 -0.000004 -0.000001 - 5 li 3.681324 -2.300289 -1.347195 -0.000002 0.000001 0.000001 - 6 li -0.023366 2.433125 0.175263 -0.000001 0.000057 0.000000 - 7 li -3.633066 -2.373263 -1.346610 0.000002 0.000000 0.000001 - 8 h -0.065396 6.427282 -0.576742 0.000010 -0.000488 -0.001103 + 1 li 0.204364 1.826034 2.665047 0.000002 -0.000005 -0.000016 + 2 h -2.587151 0.304658 0.913697 0.000006 -0.000005 0.000012 + 3 h -1.536746 -6.014022 -1.184098 -0.000017 0.000005 -0.000004 + 4 h 2.551904 -0.399876 1.018265 0.000010 0.000001 0.000000 + 5 li 3.984277 1.853807 -1.282256 -0.000012 -0.000004 0.000019 + 6 li -0.324151 -2.397381 0.195380 0.000000 0.000002 -0.000004 + 7 li -3.269243 2.847839 -1.430690 -0.000006 0.000007 -0.000003 + 8 h -0.086088 -6.214869 -1.155277 0.000016 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 8 xyz: 3(+) wall time: 485.9 date: Fri Apr 8 13:08:10 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 55 -31.93433240 -5.3D-09 0.00002 0.00000 0.00008 0.00016 409.4 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92073 -0.00000 + 2 Stretch 1 4 1.92096 -0.00000 + 3 Stretch 1 5 2.89212 -0.00001 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89287 0.00000 + 6 Stretch 2 6 1.90343 -0.00000 + 7 Stretch 2 7 1.86562 0.00001 + 8 Stretch 3 8 0.77513 0.00002 + 9 Stretch 4 5 1.86517 -0.00001 + 10 Stretch 4 6 1.90348 0.00000 + 11 Stretch 6 8 2.14654 -0.00000 + 12 Bend 1 2 6 85.83443 0.00000 + 13 Bend 1 2 7 99.63063 0.00000 + 14 Bend 1 4 5 99.60338 -0.00000 + 15 Bend 1 4 6 85.82660 -0.00000 + 16 Bend 1 5 4 40.91173 0.00000 + 17 Bend 1 6 8 165.58353 0.00000 + 18 Bend 1 6 2 47.36149 -0.00000 + 19 Bend 1 6 4 47.36829 -0.00000 + 20 Bend 1 7 2 40.88903 -0.00000 + 21 Bend 2 1 4 91.22922 0.00000 + 22 Bend 2 1 5 100.69331 0.00000 + 23 Bend 2 1 6 46.80409 0.00000 + 24 Bend 2 1 7 39.48034 0.00000 + 25 Bend 2 6 8 144.13293 -0.00000 + 26 Bend 2 6 4 92.30370 -0.00000 + 27 Bend 3 8 6 79.59449 -0.00000 + 28 Bend 4 1 5 39.48489 -0.00000 + 29 Bend 4 1 6 46.80512 0.00000 + 30 Bend 4 1 7 100.69881 0.00000 + 31 Bend 4 6 8 123.49473 0.00000 + 32 Bend 5 1 6 73.51109 0.00000 + 33 Bend 5 1 7 84.11082 0.00000 + 34 Bend 5 4 6 122.05191 0.00000 + 35 Bend 6 1 7 73.51109 0.00000 + 36 Bend 6 2 7 122.06058 0.00000 + 37 Torsion 1 2 6 8 166.77408 0.00000 + 38 Torsion 1 2 6 4 -16.57307 0.00000 + 39 Torsion 1 4 6 8 -165.77975 -0.00000 + 40 Torsion 1 4 6 2 16.57121 -0.00000 + 41 Torsion 1 5 4 6 91.08043 -0.00000 + 42 Torsion 1 6 8 3 135.11040 -0.00000 + 43 Torsion 1 6 2 7 98.76069 0.00000 + 44 Torsion 1 6 4 5 -98.72346 0.00000 + 45 Torsion 1 7 2 6 -91.10850 -0.00000 + 46 Torsion 2 1 4 5 105.41622 0.00000 + 47 Torsion 2 1 4 6 -16.40798 0.00000 + 48 Torsion 2 1 5 4 -78.76342 -0.00000 + 49 Torsion 2 1 6 8 -147.42362 0.00000 + 50 Torsion 2 1 6 4 157.20815 0.00000 + 51 Torsion 2 6 8 3 -2.35591 0.00000 + 52 Torsion 2 6 1 4 -157.20815 -0.00000 + 53 Torsion 2 6 1 5 -122.91301 -0.00000 + 54 Torsion 2 6 1 7 -34.28691 -0.00000 + 55 Torsion 2 6 4 5 -82.15225 0.00000 + 56 Torsion 2 7 1 4 78.75443 0.00000 + 57 Torsion 2 7 1 5 114.74620 -0.00000 + 58 Torsion 2 7 1 6 40.23447 -0.00000 + 59 Torsion 3 8 6 4 -178.34448 -0.00000 + 60 Torsion 4 1 2 6 16.40826 -0.00000 + 61 Torsion 4 1 2 7 -105.42647 -0.00000 + 62 Torsion 4 1 6 8 55.36823 0.00000 + 63 Torsion 4 5 1 6 -40.24082 -0.00000 + 64 Torsion 4 5 1 7 -114.75256 -0.00000 + 65 Torsion 4 6 1 5 34.29514 -0.00000 + 66 Torsion 4 6 1 7 122.92123 0.00000 + 67 Torsion 4 6 2 7 82.18761 0.00000 + 68 Torsion 5 1 2 6 55.00457 -0.00000 + 69 Torsion 5 1 2 7 -66.83017 -0.00000 + 70 Torsion 5 1 4 6 -121.82420 -0.00000 + 71 Torsion 5 1 6 8 89.66337 -0.00000 + 72 Torsion 5 4 1 6 121.82420 0.00000 + 73 Torsion 5 4 1 7 66.82576 -0.00000 + 74 Torsion 5 4 6 8 95.49679 0.00000 + 75 Torsion 6 1 2 7 -121.83474 -0.00000 + 76 Torsion 6 2 1 7 121.83474 0.00000 + 77 Torsion 6 4 1 7 -54.99845 -0.00000 + 78 Torsion 7 1 6 8 178.28946 0.00000 + 79 Torsion 7 2 6 8 -94.46524 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 486.0 - Time prior to 1st pass: 486.0 + Time after variat. SCF: 409.5 + Time prior to 1st pass: 409.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324025 -5.19D+01 3.54D-06 3.13D-10 410.5 + 7.75D-07 3.28D-10 + d= 0,ls=0.0,diis 2 -31.9343324024 9.47D-11 1.88D-06 3.37D-10 411.4 + 3.39D-07 1.82D-10 - Total DFT energy = -31.934150992450 - One electron energy = -78.886773365879 - Coulomb energy = 35.354954008618 - Exchange-Corr. energy = -8.391164801579 - Nuclear repulsion energy = 19.988833166390 + Total DFT energy = -31.934332402412 + One electron energy = -78.896215892711 + Coulomb energy = 35.358785138252 + Exchange-Corr. energy = -8.392666927761 + Nuclear repulsion energy = 19.995765279808 - Numeric. integr. density = 14.999995321881 + Numeric. integr. density = 15.000000881306 - Total iterative time = 3.7s + Total iterative time = 1.9s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.6D-09 hess= 9.8D-11 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 56 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10814064 0.96627590 1.41034375 + 2 h 1.0000 -1.36909289 0.16125930 0.48353369 + 3 h 1.0000 -0.81316176 -3.18250793 -0.62659346 + 4 h 1.0000 1.35036624 -0.21161575 0.53884955 + 5 li 3.0000 2.10834429 0.98093972 -0.67861167 + 6 li 3.0000 -0.17159082 -1.26862137 0.10340186 + 7 li 3.0000 -1.72993288 1.50702803 -0.75710660 + 8 h 1.0000 -0.04549985 -3.28873598 -0.61136784 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9957652798 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1275478661 0.0666440020 0.0349674551 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332402412 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8478,44 +13301,207 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000004 0.000013 - 2 h -2.594347 0.045749 0.994550 0.000001 0.000007 -0.000004 - 3 h -0.055571 5.922488 -1.947428 0.000021 -0.001113 -0.002965 - 4 h 2.594897 0.097501 0.994082 -0.000002 0.000006 -0.000005 - 5 li 3.681324 -2.300289 -1.347195 0.000001 -0.000000 -0.000000 - 6 li -0.023366 2.433125 0.175263 -0.000001 0.000026 -0.000009 - 7 li -3.633066 -2.373263 -1.346610 -0.000001 -0.000001 -0.000001 - 8 h -0.065396 6.437282 -0.566742 -0.000020 0.001079 0.002971 + 1 li 0.204356 1.825997 2.665163 0.000002 -0.000005 -0.000016 + 2 h -2.587210 0.304736 0.913746 0.000006 -0.000005 0.000011 + 3 h -1.536653 -6.014068 -1.184090 -0.000016 0.000005 -0.000004 + 4 h 2.551822 -0.399896 1.018278 0.000009 0.000001 0.000000 + 5 li 3.984193 1.853707 -1.282390 -0.000011 -0.000003 0.000018 + 6 li -0.324260 -2.397347 0.195401 0.000000 0.000002 -0.000004 + 7 li -3.269099 2.847870 -1.430724 -0.000005 0.000007 -0.000002 + 8 h -0.085982 -6.214810 -1.155318 0.000015 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 - atom: 8 xyz: 3(-) wall time: 492.4 date: Fri Apr 8 13:08:17 2022 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 56 -31.93433240 -4.5D-09 0.00002 0.00000 0.00007 0.00014 413.9 + ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92074 -0.00000 + 2 Stretch 1 4 1.92095 -0.00000 + 3 Stretch 1 5 2.89219 -0.00001 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89288 0.00000 + 6 Stretch 2 6 1.90344 -0.00000 + 7 Stretch 2 7 1.86561 0.00000 + 8 Stretch 3 8 0.77513 0.00002 + 9 Stretch 4 5 1.86519 -0.00001 + 10 Stretch 4 6 1.90348 0.00000 + 11 Stretch 6 8 2.14655 -0.00000 + 12 Bend 1 2 6 85.83389 0.00000 + 13 Bend 1 2 7 99.63124 0.00000 + 14 Bend 1 4 5 99.60595 -0.00000 + 15 Bend 1 4 6 85.82685 -0.00000 + 16 Bend 1 5 4 40.91002 0.00000 + 17 Bend 1 6 8 165.58040 0.00000 + 18 Bend 1 6 2 47.36190 -0.00000 + 19 Bend 1 6 4 47.36815 -0.00000 + 20 Bend 1 7 2 40.88900 -0.00000 + 21 Bend 2 1 4 91.22881 0.00000 + 22 Bend 2 1 5 100.69057 0.00000 + 23 Bend 2 1 6 46.80421 0.00000 + 24 Bend 2 1 7 39.47976 0.00000 + 25 Bend 2 6 8 144.13697 -0.00000 + 26 Bend 2 6 4 92.30354 -0.00000 + 27 Bend 3 8 6 79.59476 -0.00000 + 28 Bend 4 1 5 39.48403 -0.00000 + 29 Bend 4 1 6 46.80500 0.00000 + 30 Bend 4 1 7 100.69542 0.00000 + 31 Bend 4 6 8 123.49078 0.00000 + 32 Bend 5 1 6 73.50944 0.00000 + 33 Bend 5 1 7 84.10637 0.00000 + 34 Bend 5 4 6 122.04968 0.00000 + 35 Bend 6 1 7 73.50936 0.00000 + 36 Bend 6 2 7 122.05732 0.00000 + 37 Torsion 1 2 6 8 166.77459 0.00000 + 38 Torsion 1 2 6 4 -16.57445 0.00000 + 39 Torsion 1 4 6 8 -165.77921 -0.00000 + 40 Torsion 1 4 6 2 16.57274 -0.00000 + 41 Torsion 1 5 4 6 91.08194 -0.00000 + 42 Torsion 1 6 8 3 135.11857 -0.00000 + 43 Torsion 1 6 2 7 98.76100 0.00000 + 44 Torsion 1 6 4 5 -98.72660 0.00000 + 45 Torsion 1 7 2 6 -91.10766 -0.00000 + 46 Torsion 2 1 4 5 105.41262 0.00000 + 47 Torsion 2 1 4 6 -16.40942 0.00000 + 48 Torsion 2 1 5 4 -78.76587 -0.00000 + 49 Torsion 2 1 6 8 -147.43635 0.00000 + 50 Torsion 2 1 6 4 157.20614 0.00000 + 51 Torsion 2 6 8 3 -2.36054 0.00000 + 52 Torsion 2 6 1 4 -157.20614 -0.00000 + 53 Torsion 2 6 1 5 -122.91047 -0.00000 + 54 Torsion 2 6 1 7 -34.28821 -0.00000 + 55 Torsion 2 6 4 5 -82.15386 0.00000 + 56 Torsion 2 7 1 4 78.75784 0.00000 + 57 Torsion 2 7 1 5 114.74807 -0.00000 + 58 Torsion 2 7 1 6 40.23678 -0.00000 + 59 Torsion 3 8 6 4 -178.34702 -0.00000 + 60 Torsion 4 1 2 6 16.40963 -0.00000 + 61 Torsion 4 1 2 7 -105.42172 -0.00000 + 62 Torsion 4 1 6 8 55.35751 0.00000 + 63 Torsion 4 5 1 6 -40.24228 -0.00000 + 64 Torsion 4 5 1 7 -114.75349 -0.00000 + 65 Torsion 4 6 1 5 34.29568 -0.00000 + 66 Torsion 4 6 1 7 122.91793 0.00000 + 67 Torsion 4 6 2 7 82.18655 0.00000 + 68 Torsion 5 1 2 6 55.00548 -0.00000 + 69 Torsion 5 1 2 7 -66.82588 -0.00000 + 70 Torsion 5 1 4 6 -121.82203 -0.00000 + 71 Torsion 5 1 6 8 89.65318 -0.00000 + 72 Torsion 5 4 1 6 121.82203 0.00000 + 73 Torsion 5 4 1 7 66.82218 -0.00000 + 74 Torsion 5 4 6 8 95.49418 0.00000 + 75 Torsion 6 1 2 7 -121.83136 -0.00000 + 76 Torsion 6 2 1 7 121.83136 0.00000 + 77 Torsion 6 4 1 7 -54.99985 -0.00000 + 78 Torsion 7 1 6 8 178.27544 0.00000 + 79 Torsion 7 2 6 8 -94.46441 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - + + + Caching 1-el integrals - Time after variat. SCF: 492.6 - Time prior to 1st pass: 492.6 + Time after variat. SCF: 414.0 + Time prior to 1st pass: 414.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324064 -5.19D+01 3.35D-06 2.72D-10 415.0 + 7.32D-07 2.85D-10 + d= 0,ls=0.0,diis 2 -31.9343324063 9.31D-11 1.77D-06 3.03D-10 415.9 + 3.18D-07 1.63D-10 - Total DFT energy = -31.934150697923 - One electron energy = -78.896337567723 - Coulomb energy = 35.359475599219 - Exchange-Corr. energy = -8.393831458398 - Nuclear repulsion energy = 19.996542728980 + Total DFT energy = -31.934332406330 + One electron energy = -78.896274159539 + Coulomb energy = 35.358813142902 + Exchange-Corr. energy = -8.392666924138 + Nuclear repulsion energy = 19.995795534445 - Numeric. integr. density = 14.999994959203 + Numeric. integr. density = 15.000000882540 - Total iterative time = 3.7s + Total iterative time = 1.8s -------------------------- Expectation value of S2: -------------------------- - = 0.7511 (Exact = 0.7500) + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-4.1D-09 hess= 1.6D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 57 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10813790 0.96625628 1.41040155 + 2 h 1.0000 -1.36912237 0.16129804 0.48355689 + 3 h 1.0000 -0.81311335 -3.18252817 -0.62659792 + 4 h 1.0000 1.35032510 -0.21162665 0.53885487 + 5 li 3.0000 2.10830105 0.98088971 -0.67867934 + 6 li 3.0000 -0.17164634 -1.26860468 0.10341273 + 7 li 3.0000 -1.72986251 1.50704602 -0.75712155 + 8 h 1.0000 -0.04544652 -3.28870863 -0.61137795 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9957955344 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1274302426 0.0665119170 0.0349147359 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332406330 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8525,178 +13511,6404 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li 0.018948 -1.783275 2.706570 0.000000 -0.000006 0.000011 - 2 h -2.594347 0.045749 0.994550 -0.000006 -0.000014 0.000004 - 3 h -0.055571 5.922488 -1.947428 -0.000022 0.001159 0.003050 - 4 h 2.594897 0.097501 0.994082 0.000007 -0.000014 0.000003 - 5 li 3.681324 -2.300289 -1.347195 -0.000003 0.000003 0.000002 - 6 li -0.023366 2.433125 0.175263 -0.000001 -0.000004 -0.000007 - 7 li -3.633066 -2.373263 -1.346610 0.000003 0.000002 0.000001 - 8 h -0.065396 6.437282 -0.586742 0.000022 -0.001125 -0.003063 + 1 li 0.204351 1.825960 2.665272 0.000002 -0.000005 -0.000015 + 2 h -2.587266 0.304809 0.913790 0.000005 -0.000005 0.000010 + 3 h -1.536561 -6.014106 -1.184098 -0.000015 0.000004 -0.000004 + 4 h 2.551744 -0.399916 1.018288 0.000008 0.000001 0.000001 + 5 li 3.984111 1.853613 -1.282518 -0.000010 -0.000003 0.000017 + 6 li -0.324365 -2.397315 0.195422 0.000000 0.000002 -0.000004 + 7 li -3.268966 2.847904 -1.430752 -0.000005 0.000006 -0.000002 + 8 h -0.085881 -6.214758 -1.155337 0.000014 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 57 -31.93433241 -3.9D-09 0.00002 0.00000 0.00007 0.00013 418.5 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92075 -0.00000 + 2 Stretch 1 4 1.92095 -0.00000 + 3 Stretch 1 5 2.89225 -0.00001 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89290 0.00000 + 6 Stretch 2 6 1.90344 -0.00000 + 7 Stretch 2 7 1.86560 0.00000 + 8 Stretch 3 8 0.77512 0.00002 + 9 Stretch 4 5 1.86521 -0.00001 + 10 Stretch 4 6 1.90347 0.00000 + 11 Stretch 6 8 2.14655 -0.00000 + 12 Bend 1 2 6 85.83338 0.00000 + 13 Bend 1 2 7 99.63180 0.00000 + 14 Bend 1 4 5 99.60834 -0.00000 + 15 Bend 1 4 6 85.82709 -0.00000 + 16 Bend 1 5 4 40.90844 0.00000 + 17 Bend 1 6 8 165.57720 0.00000 + 18 Bend 1 6 2 47.36232 -0.00000 + 19 Bend 1 6 4 47.36801 -0.00000 + 20 Bend 1 7 2 40.88899 -0.00000 + 21 Bend 2 1 4 91.22840 0.00000 + 22 Bend 2 1 5 100.68796 0.00000 + 23 Bend 2 1 6 46.80430 0.00000 + 24 Bend 2 1 7 39.47921 0.00000 + 25 Bend 2 6 8 144.14088 -0.00000 + 26 Bend 2 6 4 92.30339 -0.00000 + 27 Bend 3 8 6 79.59509 -0.00000 + 28 Bend 4 1 5 39.48322 -0.00000 + 29 Bend 4 1 6 46.80490 0.00000 + 30 Bend 4 1 7 100.69226 0.00000 + 31 Bend 4 6 8 123.48697 0.00000 + 32 Bend 5 1 6 73.50792 0.00000 + 33 Bend 5 1 7 84.10220 0.00000 + 34 Bend 5 4 6 122.04761 0.00000 + 35 Bend 6 1 7 73.50778 0.00000 + 36 Bend 6 2 7 122.05442 0.00000 + 37 Torsion 1 2 6 8 166.77468 0.00000 + 38 Torsion 1 2 6 4 -16.57582 0.00000 + 39 Torsion 1 4 6 8 -165.77839 -0.00000 + 40 Torsion 1 4 6 2 16.57426 -0.00000 + 41 Torsion 1 5 4 6 91.08336 -0.00000 + 42 Torsion 1 6 8 3 135.12730 -0.00000 + 43 Torsion 1 6 2 7 98.76128 0.00000 + 44 Torsion 1 6 4 5 -98.72953 0.00000 + 45 Torsion 1 7 2 6 -91.10687 -0.00000 + 46 Torsion 2 1 4 5 105.40919 0.00000 + 47 Torsion 2 1 4 6 -16.41083 0.00000 + 48 Torsion 2 1 5 4 -78.76818 -0.00000 + 49 Torsion 2 1 6 8 -147.44801 0.00000 + 50 Torsion 2 1 6 4 157.20416 0.00000 + 51 Torsion 2 6 8 3 -2.36323 0.00000 + 52 Torsion 2 6 1 4 -157.20416 -0.00000 + 53 Torsion 2 6 1 5 -122.90799 -0.00000 + 54 Torsion 2 6 1 7 -34.28935 -0.00000 + 55 Torsion 2 6 4 5 -82.15527 0.00000 + 56 Torsion 2 7 1 4 78.76095 0.00000 + 57 Torsion 2 7 1 5 114.74974 -0.00000 + 58 Torsion 2 7 1 6 40.23883 -0.00000 + 59 Torsion 3 8 6 4 -178.34814 -0.00000 + 60 Torsion 4 1 2 6 16.41099 -0.00000 + 61 Torsion 4 1 2 7 -105.41735 -0.00000 + 62 Torsion 4 1 6 8 55.34783 0.00000 + 63 Torsion 4 5 1 6 -40.24364 -0.00000 + 64 Torsion 4 5 1 7 -114.75440 -0.00000 + 65 Torsion 4 6 1 5 34.29617 -0.00000 + 66 Torsion 4 6 1 7 122.91481 0.00000 + 67 Torsion 4 6 2 7 82.18546 0.00000 + 68 Torsion 5 1 2 6 55.00642 -0.00000 + 69 Torsion 5 1 2 7 -66.82193 -0.00000 + 70 Torsion 5 1 4 6 -121.82002 -0.00000 + 71 Torsion 5 1 6 8 89.64400 -0.00000 + 72 Torsion 5 4 1 6 121.82002 0.00000 + 73 Torsion 5 4 1 7 66.81880 -0.00000 + 74 Torsion 5 4 6 8 95.49208 0.00000 + 75 Torsion 6 1 2 7 -121.82835 -0.00000 + 76 Torsion 6 2 1 7 121.82835 0.00000 + 77 Torsion 6 4 1 7 -55.00122 -0.00000 + 78 Torsion 7 1 6 8 178.26265 0.00000 + 79 Torsion 7 2 6 8 -94.46404 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 418.6 + Time prior to 1st pass: 418.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324098 -5.19D+01 3.18D-06 2.44D-10 419.6 + 7.03D-07 2.58D-10 + d= 0,ls=0.0,diis 2 -31.9343324097 7.40D-11 1.67D-06 2.68D-10 420.5 + 3.00D-07 1.44D-10 + + + Total DFT energy = -31.934332409748 + One electron energy = -78.896331370039 + Coulomb energy = 35.358840840293 + Exchange-Corr. energy = -8.392666898353 + Nuclear repulsion energy = 19.995825018351 + + Numeric. integr. density = 15.000000883993 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.6D-09 hess= 1.8D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 58 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10813539 0.96623763 1.41045713 + 2 h 1.0000 -1.36914959 0.16133579 0.48358025 + 3 h 1.0000 -0.81306712 -3.18254614 -0.62660534 + 4 h 1.0000 1.35028667 -0.21163673 0.53886093 + 5 li 3.0000 2.10825818 0.98084096 -0.67874458 + 6 li 3.0000 -0.17169893 -1.26858887 0.10342359 + 7 li 3.0000 -1.72979587 1.50706235 -0.75713694 + 8 h 1.0000 -0.04539577 -3.28868307 -0.61138575 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9958250184 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1273118168 0.0663786209 0.0348610671 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332409748 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204346 1.825924 2.665377 0.000002 -0.000005 -0.000014 + 2 h -2.587318 0.304880 0.913834 0.000005 -0.000004 0.000010 + 3 h -1.536474 -6.014140 -1.184112 -0.000014 0.000004 -0.000004 + 4 h 2.551672 -0.399935 1.018300 0.000008 0.000001 0.000001 + 5 li 3.984030 1.853521 -1.282641 -0.000009 -0.000003 0.000016 + 6 li -0.324464 -2.397285 0.195442 0.000001 0.000002 -0.000004 + 7 li -3.268840 2.847935 -1.430781 -0.000005 0.000006 -0.000002 + 8 h -0.085786 -6.214710 -1.155352 0.000013 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 58 -31.93433241 -3.4D-09 0.00001 0.00000 0.00007 0.00013 423.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92077 -0.00000 + 2 Stretch 1 4 1.92094 -0.00000 + 3 Stretch 1 5 2.89231 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89291 0.00000 + 6 Stretch 2 6 1.90344 -0.00000 + 7 Stretch 2 7 1.86559 0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86523 -0.00001 + 10 Stretch 4 6 1.90347 0.00000 + 11 Stretch 6 8 2.14655 -0.00000 + 12 Bend 1 2 6 85.83292 0.00000 + 13 Bend 1 2 7 99.63242 0.00000 + 14 Bend 1 4 5 99.61062 -0.00000 + 15 Bend 1 4 6 85.82730 -0.00000 + 16 Bend 1 5 4 40.90693 0.00000 + 17 Bend 1 6 8 165.57414 0.00000 + 18 Bend 1 6 2 47.36268 -0.00000 + 19 Bend 1 6 4 47.36787 -0.00000 + 20 Bend 1 7 2 40.88891 -0.00000 + 21 Bend 2 1 4 91.22804 0.00000 + 22 Bend 2 1 5 100.68542 0.00000 + 23 Bend 2 1 6 46.80440 0.00000 + 24 Bend 2 1 7 39.47866 0.00000 + 25 Bend 2 6 8 144.14464 -0.00000 + 26 Bend 2 6 4 92.30321 -0.00000 + 27 Bend 3 8 6 79.59540 -0.00000 + 28 Bend 4 1 5 39.48245 -0.00000 + 29 Bend 4 1 6 46.80483 0.00000 + 30 Bend 4 1 7 100.68925 0.00000 + 31 Bend 4 6 8 123.48334 0.00000 + 32 Bend 5 1 6 73.50643 0.00000 + 33 Bend 5 1 7 84.09818 0.00000 + 34 Bend 5 4 6 122.04554 0.00000 + 35 Bend 6 1 7 73.50625 0.00000 + 36 Bend 6 2 7 122.05160 0.00000 + 37 Torsion 1 2 6 8 166.77470 0.00000 + 38 Torsion 1 2 6 4 -16.57710 0.00000 + 39 Torsion 1 4 6 8 -165.77757 -0.00000 + 40 Torsion 1 4 6 2 16.57568 -0.00000 + 41 Torsion 1 5 4 6 91.08467 -0.00000 + 42 Torsion 1 6 8 3 135.13587 -0.00000 + 43 Torsion 1 6 2 7 98.76166 0.00000 + 44 Torsion 1 6 4 5 -98.73231 0.00000 + 45 Torsion 1 7 2 6 -91.10620 -0.00000 + 46 Torsion 2 1 4 5 105.40582 0.00000 + 47 Torsion 2 1 4 6 -16.41217 0.00000 + 48 Torsion 2 1 5 4 -78.77049 -0.00000 + 49 Torsion 2 1 6 8 -147.45897 0.00000 + 50 Torsion 2 1 6 4 157.20229 0.00000 + 51 Torsion 2 6 8 3 -2.36533 0.00000 + 52 Torsion 2 6 1 4 -157.20229 -0.00000 + 53 Torsion 2 6 1 5 -122.90560 -0.00000 + 54 Torsion 2 6 1 7 -34.29044 -0.00000 + 55 Torsion 2 6 4 5 -82.15663 0.00000 + 56 Torsion 2 7 1 4 78.76397 0.00000 + 57 Torsion 2 7 1 5 114.75134 -0.00000 + 58 Torsion 2 7 1 6 40.24083 -0.00000 + 59 Torsion 3 8 6 4 -178.34886 -0.00000 + 60 Torsion 4 1 2 6 16.41228 -0.00000 + 61 Torsion 4 1 2 7 -105.41315 -0.00000 + 62 Torsion 4 1 6 8 55.33874 0.00000 + 63 Torsion 4 5 1 6 -40.24502 -0.00000 + 64 Torsion 4 5 1 7 -114.75534 -0.00000 + 65 Torsion 4 6 1 5 34.29669 -0.00000 + 66 Torsion 4 6 1 7 122.91185 0.00000 + 67 Torsion 4 6 2 7 82.18456 0.00000 + 68 Torsion 5 1 2 6 55.00732 -0.00000 + 69 Torsion 5 1 2 7 -66.81811 -0.00000 + 70 Torsion 5 1 4 6 -121.81799 -0.00000 + 71 Torsion 5 1 6 8 89.63543 -0.00000 + 72 Torsion 5 4 1 6 121.81799 0.00000 + 73 Torsion 5 4 1 7 66.81549 -0.00000 + 74 Torsion 5 4 6 8 95.49012 0.00000 + 75 Torsion 6 1 2 7 -121.82543 -0.00000 + 76 Torsion 6 2 1 7 121.82543 0.00000 + 77 Torsion 6 4 1 7 -55.00250 -0.00000 + 78 Torsion 7 1 6 8 178.25059 0.00000 + 79 Torsion 7 2 6 8 -94.46364 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 423.3 + Time prior to 1st pass: 423.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324128 -5.19D+01 2.97D-06 2.15D-10 424.3 + 6.58D-07 2.27D-10 + d= 0,ls=0.0,diis 2 -31.9343324128 6.88D-11 1.57D-06 2.37D-10 425.2 + 2.82D-07 1.27D-10 + + + Total DFT energy = -31.934332412755 + One electron energy = -78.896381958522 + Coulomb energy = 35.358865100908 + Exchange-Corr. energy = -8.392666831611 + Nuclear repulsion energy = 19.995851276470 + + Numeric. integr. density = 15.000000885052 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-3.2D-09 hess= 1.6D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 59 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10813313 0.96621951 1.41050892 + 2 h 1.0000 -1.36917519 0.16137153 0.48360049 + 3 h 1.0000 -0.81302275 -3.18256452 -0.62661064 + 4 h 1.0000 1.35024988 -0.21164718 0.53886521 + 5 li 3.0000 2.10821822 0.98079565 -0.67880494 + 6 li 3.0000 -0.17174958 -1.26857444 0.10343263 + 7 li 3.0000 -1.72973370 1.50708090 -0.75714986 + 8 h 1.0000 -0.04534705 -3.28865952 -0.61139252 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9958512765 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1271957755 0.0662635326 0.0348140654 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332412755 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204342 1.825890 2.665475 0.000002 -0.000005 -0.000013 + 2 h -2.587366 0.304948 0.913872 0.000004 -0.000004 0.000009 + 3 h -1.536390 -6.014175 -1.184122 -0.000013 0.000004 -0.000004 + 4 h 2.551602 -0.399955 1.018308 0.000007 0.000000 0.000001 + 5 li 3.983955 1.853435 -1.282755 -0.000009 -0.000002 0.000015 + 6 li -0.324560 -2.397258 0.195459 0.000001 0.000002 -0.000004 + 7 li -3.268723 2.847970 -1.430806 -0.000004 0.000006 -0.000001 + 8 h -0.085693 -6.214665 -1.155364 0.000012 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 59 -31.93433241 -3.0D-09 0.00001 0.00000 0.00006 0.00012 427.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92078 -0.00000 + 2 Stretch 1 4 1.92093 -0.00000 + 3 Stretch 1 5 2.89237 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89293 0.00000 + 6 Stretch 2 6 1.90344 -0.00000 + 7 Stretch 2 7 1.86558 0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86525 -0.00001 + 10 Stretch 4 6 1.90347 -0.00000 + 11 Stretch 6 8 2.14655 -0.00000 + 12 Bend 1 2 6 85.83250 -0.00000 + 13 Bend 1 2 7 99.63297 0.00000 + 14 Bend 1 4 5 99.61273 -0.00000 + 15 Bend 1 4 6 85.82751 -0.00000 + 16 Bend 1 5 4 40.90554 0.00000 + 17 Bend 1 6 8 165.57115 0.00000 + 18 Bend 1 6 2 47.36302 -0.00000 + 19 Bend 1 6 4 47.36774 -0.00000 + 20 Bend 1 7 2 40.88886 -0.00000 + 21 Bend 2 1 4 91.22766 0.00000 + 22 Bend 2 1 5 100.68304 0.00000 + 23 Bend 2 1 6 46.80448 0.00000 + 24 Bend 2 1 7 39.47817 0.00000 + 25 Bend 2 6 8 144.14827 -0.00000 + 26 Bend 2 6 4 92.30303 -0.00000 + 27 Bend 3 8 6 79.59567 -0.00000 + 28 Bend 4 1 5 39.48173 -0.00000 + 29 Bend 4 1 6 46.80475 0.00000 + 30 Bend 4 1 7 100.68646 0.00000 + 31 Bend 4 6 8 123.47986 0.00000 + 32 Bend 5 1 6 73.50507 0.00000 + 33 Bend 5 1 7 84.09445 0.00000 + 34 Bend 5 4 6 122.04367 0.00000 + 35 Bend 6 1 7 73.50487 0.00000 + 36 Bend 6 2 7 122.04909 0.00000 + 37 Torsion 1 2 6 8 166.77464 0.00000 + 38 Torsion 1 2 6 4 -16.57836 0.00000 + 39 Torsion 1 4 6 8 -165.77673 -0.00000 + 40 Torsion 1 4 6 2 16.57706 -0.00000 + 41 Torsion 1 5 4 6 91.08591 -0.00000 + 42 Torsion 1 6 8 3 135.14392 -0.00000 + 43 Torsion 1 6 2 7 98.76200 0.00000 + 44 Torsion 1 6 4 5 -98.73488 0.00000 + 45 Torsion 1 7 2 6 -91.10560 -0.00000 + 46 Torsion 2 1 4 5 105.40270 0.00000 + 47 Torsion 2 1 4 6 -16.41346 0.00000 + 48 Torsion 2 1 5 4 -78.77260 -0.00000 + 49 Torsion 2 1 6 8 -147.46943 0.00000 + 50 Torsion 2 1 6 4 157.20046 0.00000 + 51 Torsion 2 6 8 3 -2.36742 0.00000 + 52 Torsion 2 6 1 4 -157.20046 -0.00000 + 53 Torsion 2 6 1 5 -122.90332 -0.00000 + 54 Torsion 2 6 1 7 -34.29141 -0.00000 + 55 Torsion 2 6 4 5 -82.15782 0.00000 + 56 Torsion 2 7 1 4 78.76670 0.00000 + 57 Torsion 2 7 1 5 114.75276 -0.00000 + 58 Torsion 2 7 1 6 40.24260 -0.00000 + 59 Torsion 3 8 6 4 -178.34966 -0.00000 + 60 Torsion 4 1 2 6 16.41354 -0.00000 + 61 Torsion 4 1 2 7 -105.40930 -0.00000 + 62 Torsion 4 1 6 8 55.33011 -0.00000 + 63 Torsion 4 5 1 6 -40.24626 -0.00000 + 64 Torsion 4 5 1 7 -114.75621 -0.00000 + 65 Torsion 4 6 1 5 34.29714 -0.00000 + 66 Torsion 4 6 1 7 122.90905 0.00000 + 67 Torsion 4 6 2 7 82.18364 0.00000 + 68 Torsion 5 1 2 6 55.00821 -0.00000 + 69 Torsion 5 1 2 7 -66.81463 -0.00000 + 70 Torsion 5 1 4 6 -121.81617 -0.00000 + 71 Torsion 5 1 6 8 89.62725 -0.00000 + 72 Torsion 5 4 1 6 121.81617 0.00000 + 73 Torsion 5 4 1 7 66.81242 -0.00000 + 74 Torsion 5 4 6 8 95.48839 0.00000 + 75 Torsion 6 1 2 7 -121.82284 -0.00000 + 76 Torsion 6 2 1 7 121.82284 0.00000 + 77 Torsion 6 4 1 7 -55.00374 -0.00000 + 78 Torsion 7 1 6 8 178.23916 0.00000 + 79 Torsion 7 2 6 8 -94.46336 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 427.9 + Time prior to 1st pass: 428.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324154 -5.19D+01 2.82D-06 1.92D-10 428.9 + 6.28D-07 2.02D-10 + d= 0,ls=0.0,diis 2 -31.9343324154 6.07D-11 1.49D-06 2.11D-10 429.8 + 2.66D-07 1.13D-10 + + + Total DFT energy = -31.934332415370 + One electron energy = -78.896430048511 + Coulomb energy = 35.358888274554 + Exchange-Corr. energy = -8.392666781062 + Nuclear repulsion energy = 19.995876139649 + + Numeric. integr. density = 15.000000886267 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.8D-09 hess= 1.7D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 60 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10813138 0.96620282 1.41055794 + 2 h 1.0000 -1.36919896 0.16140583 0.48362041 + 3 h 1.0000 -0.81298014 -3.18258048 -0.62661983 + 4 h 1.0000 1.35021528 -0.21165708 0.53886955 + 5 li 3.0000 2.10817951 0.98075174 -0.67886273 + 6 li 3.0000 -0.17179791 -1.26856102 0.10344225 + 7 li 3.0000 -1.72967546 1.50709822 -0.75716230 + 8 h 1.0000 -0.04530075 -3.28863810 -0.61139600 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9958761396 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1270803253 0.0661506893 0.0347702100 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332415370 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204339 1.825859 2.665568 0.000002 -0.000005 -0.000013 + 2 h -2.587411 0.305013 0.913910 0.000004 -0.000004 0.000009 + 3 h -1.536310 -6.014205 -1.184140 -0.000012 0.000004 -0.000004 + 4 h 2.551537 -0.399974 1.018316 0.000007 0.000000 0.000001 + 5 li 3.983882 1.853352 -1.282865 -0.000008 -0.000002 0.000014 + 6 li -0.324651 -2.397233 0.195478 0.000001 0.000002 -0.000003 + 7 li -3.268613 2.848003 -1.430829 -0.000004 0.000005 -0.000001 + 8 h -0.085606 -6.214625 -1.155371 0.000011 -0.000001 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 60 -31.93433242 -2.6D-09 0.00001 0.00000 0.00006 0.00011 432.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92079 -0.00000 + 2 Stretch 1 4 1.92093 -0.00000 + 3 Stretch 1 5 2.89242 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89294 0.00000 + 6 Stretch 2 6 1.90345 -0.00000 + 7 Stretch 2 7 1.86558 0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86527 -0.00001 + 10 Stretch 4 6 1.90346 -0.00000 + 11 Stretch 6 8 2.14656 -0.00000 + 12 Bend 1 2 6 85.83213 -0.00000 + 13 Bend 1 2 7 99.63353 0.00000 + 14 Bend 1 4 5 99.61472 -0.00000 + 15 Bend 1 4 6 85.82770 -0.00000 + 16 Bend 1 5 4 40.90423 0.00000 + 17 Bend 1 6 8 165.56829 0.00000 + 18 Bend 1 6 2 47.36332 -0.00000 + 19 Bend 1 6 4 47.36762 -0.00000 + 20 Bend 1 7 2 40.88878 -0.00000 + 21 Bend 2 1 4 91.22731 0.00000 + 22 Bend 2 1 5 100.68077 0.00000 + 23 Bend 2 1 6 46.80455 0.00000 + 24 Bend 2 1 7 39.47769 0.00000 + 25 Bend 2 6 8 144.15175 -0.00000 + 26 Bend 2 6 4 92.30284 -0.00000 + 27 Bend 3 8 6 79.59593 -0.00000 + 28 Bend 4 1 5 39.48104 -0.00000 + 29 Bend 4 1 6 46.80469 0.00000 + 30 Bend 4 1 7 100.68382 0.00000 + 31 Bend 4 6 8 123.47652 0.00000 + 32 Bend 5 1 6 73.50377 0.00000 + 33 Bend 5 1 7 84.09091 0.00000 + 34 Bend 5 4 6 122.04187 0.00000 + 35 Bend 6 1 7 73.50356 0.00000 + 36 Bend 6 2 7 122.04673 0.00000 + 37 Torsion 1 2 6 8 166.77455 0.00000 + 38 Torsion 1 2 6 4 -16.57955 0.00000 + 39 Torsion 1 4 6 8 -165.77590 -0.00000 + 40 Torsion 1 4 6 2 16.57837 -0.00000 + 41 Torsion 1 5 4 6 91.08706 -0.00000 + 42 Torsion 1 6 8 3 135.15212 -0.00000 + 43 Torsion 1 6 2 7 98.76237 0.00000 + 44 Torsion 1 6 4 5 -98.73731 0.00000 + 45 Torsion 1 7 2 6 -91.10507 -0.00000 + 46 Torsion 2 1 4 5 105.39971 0.00000 + 47 Torsion 2 1 4 6 -16.41470 0.00000 + 48 Torsion 2 1 5 4 -78.77463 -0.00000 + 49 Torsion 2 1 6 8 -147.47936 0.00000 + 50 Torsion 2 1 6 4 157.19873 0.00000 + 51 Torsion 2 6 8 3 -2.36880 0.00000 + 52 Torsion 2 6 1 4 -157.19873 -0.00000 + 53 Torsion 2 6 1 5 -122.90115 -0.00000 + 54 Torsion 2 6 1 7 -34.29231 -0.00000 + 55 Torsion 2 6 4 5 -82.15894 0.00000 + 56 Torsion 2 7 1 4 78.76928 0.00000 + 57 Torsion 2 7 1 5 114.75410 -0.00000 + 58 Torsion 2 7 1 6 40.24426 -0.00000 + 59 Torsion 3 8 6 4 -178.34988 -0.00000 + 60 Torsion 4 1 2 6 16.41473 -0.00000 + 61 Torsion 4 1 2 7 -105.40566 -0.00000 + 62 Torsion 4 1 6 8 55.32191 -0.00000 + 63 Torsion 4 5 1 6 -40.24746 -0.00000 + 64 Torsion 4 5 1 7 -114.75706 -0.00000 + 65 Torsion 4 6 1 5 34.29758 -0.00000 + 66 Torsion 4 6 1 7 122.90642 0.00000 + 67 Torsion 4 6 2 7 82.18282 0.00000 + 68 Torsion 5 1 2 6 55.00905 -0.00000 + 69 Torsion 5 1 2 7 -66.81134 -0.00000 + 70 Torsion 5 1 4 6 -121.81441 -0.00000 + 71 Torsion 5 1 6 8 89.61949 -0.00000 + 72 Torsion 5 4 1 6 121.81441 0.00000 + 73 Torsion 5 4 1 7 66.80949 -0.00000 + 74 Torsion 5 4 6 8 95.48679 0.00000 + 75 Torsion 6 1 2 7 -121.82039 -0.00000 + 76 Torsion 6 2 1 7 121.82039 0.00000 + 77 Torsion 6 4 1 7 -55.00492 -0.00000 + 78 Torsion 7 1 6 8 178.22833 0.00000 + 79 Torsion 7 2 6 8 -94.46308 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 432.4 + Time prior to 1st pass: 432.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324177 -5.19D+01 2.64D-06 1.69D-10 433.4 + 5.89D-07 1.79D-10 + d= 0,ls=0.0,diis 2 -31.9343324177 5.44D-11 1.40D-06 1.86D-10 434.3 + 2.50D-07 1.00D-10 + + + Total DFT energy = -31.934332417686 + One electron energy = -78.896473350365 + Coulomb energy = 35.358909103647 + Exchange-Corr. energy = -8.392666693030 + Nuclear repulsion energy = 19.995898522061 + + Numeric. integr. density = 15.000000887244 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.5D-09 hess= 1.4D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 61 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10812954 0.96618670 1.41060425 + 2 h 1.0000 -1.36922092 0.16143813 0.48363833 + 3 h 1.0000 -0.81294027 -3.18259651 -0.62662672 + 4 h 1.0000 1.35018279 -0.21166645 0.53887313 + 5 li 3.0000 2.10814304 0.98071131 -0.67891646 + 6 li 3.0000 -0.17184336 -1.26854861 0.10345045 + 7 li 3.0000 -1.72962062 1.50711559 -0.75717377 + 8 h 1.0000 -0.04525724 -3.28861823 -0.61139991 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9958985221 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1269710088 0.0660495208 0.0347298212 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332417686 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204335 1.825828 2.665656 0.000002 -0.000005 -0.000012 + 2 h -2.587452 0.305074 0.913944 0.000003 -0.000004 0.000008 + 3 h -1.536234 -6.014235 -1.184153 -0.000012 0.000004 -0.000004 + 4 h 2.551476 -0.399992 1.018323 0.000006 0.000000 0.000001 + 5 li 3.983813 1.853276 -1.282966 -0.000008 -0.000002 0.000014 + 6 li -0.324737 -2.397209 0.195493 0.000001 0.000002 -0.000003 + 7 li -3.268509 2.848035 -1.430851 -0.000004 0.000005 -0.000001 + 8 h -0.085524 -6.214587 -1.155378 0.000011 -0.000000 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 61 -31.93433242 -2.3D-09 0.00001 0.00000 0.00006 0.00010 436.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92079 -0.00000 + 2 Stretch 1 4 1.92092 -0.00000 + 3 Stretch 1 5 2.89247 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89296 0.00000 + 6 Stretch 2 6 1.90345 -0.00000 + 7 Stretch 2 7 1.86557 0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86528 -0.00001 + 10 Stretch 4 6 1.90346 -0.00000 + 11 Stretch 6 8 2.14656 -0.00000 + 12 Bend 1 2 6 85.83179 -0.00000 + 13 Bend 1 2 7 99.63406 0.00000 + 14 Bend 1 4 5 99.61659 -0.00000 + 15 Bend 1 4 6 85.82787 -0.00000 + 16 Bend 1 5 4 40.90301 0.00000 + 17 Bend 1 6 8 165.56557 0.00000 + 18 Bend 1 6 2 47.36360 -0.00000 + 19 Bend 1 6 4 47.36750 -0.00000 + 20 Bend 1 7 2 40.88870 -0.00000 + 21 Bend 2 1 4 91.22696 0.00000 + 22 Bend 2 1 5 100.67862 0.00000 + 23 Bend 2 1 6 46.80461 0.00000 + 24 Bend 2 1 7 39.47724 0.00000 + 25 Bend 2 6 8 144.15504 -0.00000 + 26 Bend 2 6 4 92.30264 -0.00000 + 27 Bend 3 8 6 79.59616 -0.00000 + 28 Bend 4 1 5 39.48040 -0.00000 + 29 Bend 4 1 6 46.80463 0.00000 + 30 Bend 4 1 7 100.68134 0.00000 + 31 Bend 4 6 8 123.47340 0.00000 + 32 Bend 5 1 6 73.50256 0.00000 + 33 Bend 5 1 7 84.08758 0.00000 + 34 Bend 5 4 6 122.04020 0.00000 + 35 Bend 6 1 7 73.50234 0.00000 + 36 Bend 6 2 7 122.04456 0.00000 + 37 Torsion 1 2 6 8 166.77442 0.00000 + 38 Torsion 1 2 6 4 -16.58070 0.00000 + 39 Torsion 1 4 6 8 -165.77509 -0.00000 + 40 Torsion 1 4 6 2 16.57963 -0.00000 + 41 Torsion 1 5 4 6 91.08814 -0.00000 + 42 Torsion 1 6 8 3 135.15955 -0.00000 + 43 Torsion 1 6 2 7 98.76273 0.00000 + 44 Torsion 1 6 4 5 -98.73958 0.00000 + 45 Torsion 1 7 2 6 -91.10461 -0.00000 + 46 Torsion 2 1 4 5 105.39690 0.00000 + 47 Torsion 2 1 4 6 -16.41588 0.00000 + 48 Torsion 2 1 5 4 -78.77653 -0.00000 + 49 Torsion 2 1 6 8 -147.48863 0.00000 + 50 Torsion 2 1 6 4 157.19705 0.00000 + 51 Torsion 2 6 8 3 -2.37028 0.00000 + 52 Torsion 2 6 1 4 -157.19705 -0.00000 + 53 Torsion 2 6 1 5 -122.89907 -0.00000 + 54 Torsion 2 6 1 7 -34.29314 -0.00000 + 55 Torsion 2 6 4 5 -82.15995 0.00000 + 56 Torsion 2 7 1 4 78.77168 0.00000 + 57 Torsion 2 7 1 5 114.75532 -0.00000 + 58 Torsion 2 7 1 6 40.24579 -0.00000 + 59 Torsion 3 8 6 4 -178.35029 -0.00000 + 60 Torsion 4 1 2 6 16.41589 -0.00000 + 61 Torsion 4 1 2 7 -105.40226 -0.00000 + 62 Torsion 4 1 6 8 55.31431 -0.00000 + 63 Torsion 4 5 1 6 -40.24857 -0.00000 + 64 Torsion 4 5 1 7 -114.75786 -0.00000 + 65 Torsion 4 6 1 5 34.29798 -0.00000 + 66 Torsion 4 6 1 7 122.90392 0.00000 + 67 Torsion 4 6 2 7 82.18203 0.00000 + 68 Torsion 5 1 2 6 55.00988 -0.00000 + 69 Torsion 5 1 2 7 -66.80827 -0.00000 + 70 Torsion 5 1 4 6 -121.81278 -0.00000 + 71 Torsion 5 1 6 8 89.61229 -0.00000 + 72 Torsion 5 4 1 6 121.81278 0.00000 + 73 Torsion 5 4 1 7 66.80674 -0.00000 + 74 Torsion 5 4 6 8 95.48533 0.00000 + 75 Torsion 6 1 2 7 -121.81815 -0.00000 + 76 Torsion 6 2 1 7 121.81815 0.00000 + 77 Torsion 6 4 1 7 -55.00604 -0.00000 + 78 Torsion 7 1 6 8 178.21823 0.00000 + 79 Torsion 7 2 6 8 -94.46284 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 437.0 + Time prior to 1st pass: 437.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324198 -5.19D+01 2.49D-06 1.50D-10 438.0 + 5.55D-07 1.59D-10 + d= 0,ls=0.0,diis 2 -31.9343324197 4.83D-11 1.32D-06 1.65D-10 438.9 + 2.36D-07 8.84D-11 + + + Total DFT energy = -31.934332419706 + One electron energy = -78.896513061667 + Coulomb energy = 35.358928227286 + Exchange-Corr. energy = -8.392666608550 + Nuclear repulsion energy = 19.995919023225 + + Numeric. integr. density = 15.000000888177 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-2.2D-09 hess= 1.5D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 62 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10812787 0.96617147 1.41064800 + 2 h 1.0000 -1.36924122 0.16146863 0.48365502 + 3 h 1.0000 -0.81290264 -3.18261144 -0.62663428 + 4 h 1.0000 1.35015231 -0.21167525 0.53887627 + 5 li 3.0000 2.10810837 0.98067345 -0.67896703 + 6 li 3.0000 -0.17188625 -1.26853713 0.10345816 + 7 li 3.0000 -1.72956914 1.50713235 -0.75718446 + 8 h 1.0000 -0.04521633 -3.28860015 -0.61140240 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9959190232 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1268661025 0.0659555902 0.0346928042 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332419706 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204332 1.825799 2.665738 0.000002 -0.000005 -0.000011 + 2 h -2.587491 0.305131 0.913975 0.000003 -0.000004 0.000008 + 3 h -1.536163 -6.014264 -1.184167 -0.000011 0.000003 -0.000004 + 4 h 2.551418 -0.400008 1.018328 0.000006 0.000000 0.000001 + 5 li 3.983747 1.853204 -1.283062 -0.000007 -0.000002 0.000013 + 6 li -0.324818 -2.397188 0.195508 0.000001 0.000002 -0.000003 + 7 li -3.268412 2.848067 -1.430871 -0.000003 0.000005 -0.000000 + 8 h -0.085446 -6.214553 -1.155383 0.000010 -0.000000 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 62 -31.93433242 -2.0D-09 0.00001 0.00000 0.00005 0.00010 441.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92080 -0.00000 + 2 Stretch 1 4 1.92092 -0.00000 + 3 Stretch 1 5 2.89251 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89297 0.00000 + 6 Stretch 2 6 1.90345 -0.00000 + 7 Stretch 2 7 1.86556 0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86530 -0.00001 + 10 Stretch 4 6 1.90346 -0.00000 + 11 Stretch 6 8 2.14656 -0.00000 + 12 Bend 1 2 6 85.83149 -0.00000 + 13 Bend 1 2 7 99.63457 0.00000 + 14 Bend 1 4 5 99.61833 -0.00000 + 15 Bend 1 4 6 85.82804 -0.00000 + 16 Bend 1 5 4 40.90187 0.00000 + 17 Bend 1 6 8 165.56299 0.00000 + 18 Bend 1 6 2 47.36385 -0.00000 + 19 Bend 1 6 4 47.36739 -0.00000 + 20 Bend 1 7 2 40.88862 -0.00000 + 21 Bend 2 1 4 91.22663 0.00000 + 22 Bend 2 1 5 100.67657 0.00000 + 23 Bend 2 1 6 46.80465 0.00000 + 24 Bend 2 1 7 39.47682 0.00000 + 25 Bend 2 6 8 144.15816 -0.00000 + 26 Bend 2 6 4 92.30244 -0.00000 + 27 Bend 3 8 6 79.59638 -0.00000 + 28 Bend 4 1 5 39.47979 -0.00000 + 29 Bend 4 1 6 46.80457 0.00000 + 30 Bend 4 1 7 100.67901 0.00000 + 31 Bend 4 6 8 123.47045 0.00000 + 32 Bend 5 1 6 73.50143 0.00000 + 33 Bend 5 1 7 84.08444 0.00000 + 34 Bend 5 4 6 122.03863 0.00000 + 35 Bend 6 1 7 73.50120 0.00000 + 36 Bend 6 2 7 122.04254 0.00000 + 37 Torsion 1 2 6 8 166.77425 0.00000 + 38 Torsion 1 2 6 4 -16.58180 0.00000 + 39 Torsion 1 4 6 8 -165.77428 -0.00000 + 40 Torsion 1 4 6 2 16.58084 -0.00000 + 41 Torsion 1 5 4 6 91.08915 -0.00000 + 42 Torsion 1 6 8 3 135.16664 -0.00000 + 43 Torsion 1 6 2 7 98.76310 0.00000 + 44 Torsion 1 6 4 5 -98.74171 0.00000 + 45 Torsion 1 7 2 6 -91.10420 -0.00000 + 46 Torsion 2 1 4 5 105.39423 0.00000 + 47 Torsion 2 1 4 6 -16.41702 0.00000 + 48 Torsion 2 1 5 4 -78.77832 -0.00000 + 49 Torsion 2 1 6 8 -147.49730 0.00000 + 50 Torsion 2 1 6 4 157.19545 0.00000 + 51 Torsion 2 6 8 3 -2.37148 0.00000 + 52 Torsion 2 6 1 4 -157.19545 -0.00000 + 53 Torsion 2 6 1 5 -122.89710 -0.00000 + 54 Torsion 2 6 1 7 -34.29390 -0.00000 + 55 Torsion 2 6 4 5 -82.16087 0.00000 + 56 Torsion 2 7 1 4 78.77392 0.00000 + 57 Torsion 2 7 1 5 114.75646 -0.00000 + 58 Torsion 2 7 1 6 40.24721 -0.00000 + 59 Torsion 3 8 6 4 -178.35050 -0.00000 + 60 Torsion 4 1 2 6 16.41700 -0.00000 + 61 Torsion 4 1 2 7 -105.39907 -0.00000 + 62 Torsion 4 1 6 8 55.30725 -0.00000 + 63 Torsion 4 5 1 6 -40.24962 -0.00000 + 64 Torsion 4 5 1 7 -114.75862 -0.00000 + 65 Torsion 4 6 1 5 34.29835 -0.00000 + 66 Torsion 4 6 1 7 122.90155 0.00000 + 67 Torsion 4 6 2 7 82.18130 0.00000 + 68 Torsion 5 1 2 6 55.01068 -0.00000 + 69 Torsion 5 1 2 7 -66.80539 -0.00000 + 70 Torsion 5 1 4 6 -121.81125 -0.00000 + 71 Torsion 5 1 6 8 89.60561 -0.00000 + 72 Torsion 5 4 1 6 121.81125 0.00000 + 73 Torsion 5 4 1 7 66.80413 -0.00000 + 74 Torsion 5 4 6 8 95.48402 0.00000 + 75 Torsion 6 1 2 7 -121.81607 -0.00000 + 76 Torsion 6 2 1 7 121.81607 0.00000 + 77 Torsion 6 4 1 7 -55.00712 -0.00000 + 78 Torsion 7 1 6 8 178.20881 0.00000 + 79 Torsion 7 2 6 8 -94.46265 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 441.6 + Time prior to 1st pass: 441.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324215 -5.19D+01 2.34D-06 1.33D-10 442.6 + 5.22D-07 1.41D-10 + d= 0,ls=0.0,diis 2 -31.9343324215 4.28D-11 1.24D-06 1.46D-10 443.5 + 2.21D-07 7.80D-11 + + + Total DFT energy = -31.934332421499 + One electron energy = -78.896549280235 + Coulomb energy = 35.358945668924 + Exchange-Corr. energy = -8.392666508776 + Nuclear repulsion energy = 19.995937698588 + + Numeric. integr. density = 15.000000889030 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.9D-09 hess= 1.2D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 63 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10812627 0.96615708 1.41068932 + 2 h 1.0000 -1.36925997 0.16149740 0.48367049 + 3 h 1.0000 -0.81286722 -3.18262562 -0.62664157 + 4 h 1.0000 1.35012368 -0.21168353 0.53887898 + 5 li 3.0000 2.10807553 0.98063812 -0.67901445 + 6 li 3.0000 -0.17192668 -1.26852654 0.10346527 + 7 li 3.0000 -1.72952077 1.50714856 -0.75719445 + 8 h 1.0000 -0.04517788 -3.28858355 -0.61140429 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9959376986 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1267659914 0.0658689601 0.0346588356 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332421499 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204329 1.825772 2.665816 0.000002 -0.000005 -0.000011 + 2 h -2.587526 0.305186 0.914005 0.000002 -0.000003 0.000008 + 3 h -1.536096 -6.014290 -1.184181 -0.000010 0.000003 -0.000004 + 4 h 2.551364 -0.400024 1.018334 0.000005 0.000000 0.000001 + 5 li 3.983685 1.853137 -1.283151 -0.000007 -0.000001 0.000012 + 6 li -0.324894 -2.397168 0.195521 0.000001 0.000002 -0.000003 + 7 li -3.268320 2.848098 -1.430890 -0.000003 0.000005 -0.000000 + 8 h -0.085374 -6.214522 -1.155387 0.000009 -0.000000 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 63 -31.93433242 -1.8D-09 0.00001 0.00000 0.00005 0.00009 446.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92081 -0.00000 + 2 Stretch 1 4 1.92092 -0.00000 + 3 Stretch 1 5 2.89255 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89298 0.00000 + 6 Stretch 2 6 1.90345 -0.00000 + 7 Stretch 2 7 1.86556 0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86531 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14656 -0.00000 + 12 Bend 1 2 6 85.83123 -0.00000 + 13 Bend 1 2 7 99.63506 0.00000 + 14 Bend 1 4 5 99.61997 -0.00000 + 15 Bend 1 4 6 85.82820 -0.00000 + 16 Bend 1 5 4 40.90081 0.00000 + 17 Bend 1 6 8 165.56054 0.00000 + 18 Bend 1 6 2 47.36408 -0.00000 + 19 Bend 1 6 4 47.36728 -0.00000 + 20 Bend 1 7 2 40.88853 -0.00000 + 21 Bend 2 1 4 91.22629 0.00000 + 22 Bend 2 1 5 100.67463 0.00000 + 23 Bend 2 1 6 46.80469 0.00000 + 24 Bend 2 1 7 39.47642 0.00000 + 25 Bend 2 6 8 144.16111 -0.00000 + 26 Bend 2 6 4 92.30224 -0.00000 + 27 Bend 3 8 6 79.59658 -0.00000 + 28 Bend 4 1 5 39.47922 -0.00000 + 29 Bend 4 1 6 46.80452 0.00000 + 30 Bend 4 1 7 100.67681 0.00000 + 31 Bend 4 6 8 123.46768 0.00000 + 32 Bend 5 1 6 73.50036 0.00000 + 33 Bend 5 1 7 84.08149 0.00000 + 34 Bend 5 4 6 122.03717 0.00000 + 35 Bend 6 1 7 73.50013 0.00000 + 36 Bend 6 2 7 122.04067 0.00000 + 37 Torsion 1 2 6 8 166.77405 0.00000 + 38 Torsion 1 2 6 4 -16.58286 0.00000 + 39 Torsion 1 4 6 8 -165.77349 -0.00000 + 40 Torsion 1 4 6 2 16.58198 -0.00000 + 41 Torsion 1 5 4 6 91.09011 -0.00000 + 42 Torsion 1 6 8 3 135.17330 -0.00000 + 43 Torsion 1 6 2 7 98.76347 0.00000 + 44 Torsion 1 6 4 5 -98.74370 0.00000 + 45 Torsion 1 7 2 6 -91.10386 -0.00000 + 46 Torsion 2 1 4 5 105.39172 0.00000 + 47 Torsion 2 1 4 6 -16.41810 0.00000 + 48 Torsion 2 1 5 4 -78.78000 -0.00000 + 49 Torsion 2 1 6 8 -147.50541 0.00000 + 50 Torsion 2 1 6 4 157.19391 0.00000 + 51 Torsion 2 6 8 3 -2.37254 0.00000 + 52 Torsion 2 6 1 4 -157.19391 -0.00000 + 53 Torsion 2 6 1 5 -122.89521 -0.00000 + 54 Torsion 2 6 1 7 -34.29460 -0.00000 + 55 Torsion 2 6 4 5 -82.16172 0.00000 + 56 Torsion 2 7 1 4 78.77602 0.00000 + 57 Torsion 2 7 1 5 114.75751 -0.00000 + 58 Torsion 2 7 1 6 40.24852 -0.00000 + 59 Torsion 3 8 6 4 -178.35067 -0.00000 + 60 Torsion 4 1 2 6 16.41806 -0.00000 + 61 Torsion 4 1 2 7 -105.39608 -0.00000 + 62 Torsion 4 1 6 8 55.30068 -0.00000 + 63 Torsion 4 5 1 6 -40.25059 -0.00000 + 64 Torsion 4 5 1 7 -114.75934 -0.00000 + 65 Torsion 4 6 1 5 34.29870 -0.00000 + 66 Torsion 4 6 1 7 122.89931 0.00000 + 67 Torsion 4 6 2 7 82.18061 0.00000 + 68 Torsion 5 1 2 6 55.01145 -0.00000 + 69 Torsion 5 1 2 7 -66.80269 -0.00000 + 70 Torsion 5 1 4 6 -121.80982 -0.00000 + 71 Torsion 5 1 6 8 89.59938 -0.00000 + 72 Torsion 5 4 1 6 121.80982 0.00000 + 73 Torsion 5 4 1 7 66.80168 -0.00000 + 74 Torsion 5 4 6 8 95.48281 0.00000 + 75 Torsion 6 1 2 7 -121.81414 -0.00000 + 76 Torsion 6 2 1 7 121.81414 0.00000 + 77 Torsion 6 4 1 7 -55.00814 -0.00000 + 78 Torsion 7 1 6 8 178.19999 0.00000 + 79 Torsion 7 2 6 8 -94.46248 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 446.1 + Time prior to 1st pass: 446.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324231 -5.19D+01 2.20D-06 1.17D-10 447.1 + 4.92D-07 1.25D-10 + d= 0,ls=0.0,diis 2 -31.9343324230 3.79D-11 1.16D-06 1.29D-10 448.0 + 2.08D-07 6.89D-11 + + + Total DFT energy = -31.934332423040 + One electron energy = -78.896582240265 + Coulomb energy = 35.358961541762 + Exchange-Corr. energy = -8.392666400975 + Nuclear repulsion energy = 19.995954676437 + + Numeric. integr. density = 15.000000889823 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.7D-09 hess= 1.5D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 64 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10812477 0.96614349 1.41072832 + 2 h 1.0000 -1.36927735 0.16152455 0.48368484 + 3 h 1.0000 -0.81283385 -3.18263898 -0.62664885 + 4 h 1.0000 1.35009683 -0.21169131 0.53888127 + 5 li 3.0000 2.10804445 0.98060509 -0.67905897 + 6 li 3.0000 -0.17196483 -1.26851676 0.10347187 + 7 li 3.0000 -1.72947534 1.50716419 -0.75720374 + 8 h 1.0000 -0.04514172 -3.28856835 -0.61140545 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9959546764 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1266703749 0.0657888336 0.0346278328 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332423040 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204326 1.825746 2.665890 0.000002 -0.000005 -0.000010 + 2 h -2.587559 0.305237 0.914032 0.000002 -0.000003 0.000007 + 3 h -1.536033 -6.014316 -1.184195 -0.000009 0.000003 -0.000004 + 4 h 2.551313 -0.400039 1.018338 0.000005 -0.000000 0.000001 + 5 li 3.983626 1.853075 -1.283235 -0.000006 -0.000001 0.000012 + 6 li -0.324966 -2.397149 0.195533 0.000001 0.000003 -0.000003 + 7 li -3.268234 2.848127 -1.430908 -0.000003 0.000004 0.000000 + 8 h -0.085305 -6.214493 -1.155389 0.000009 -0.000000 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 64 -31.93433242 -1.5D-09 0.00001 0.00000 0.00005 0.00009 450.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92082 -0.00000 + 2 Stretch 1 4 1.92091 -0.00000 + 3 Stretch 1 5 2.89259 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89299 0.00000 + 6 Stretch 2 6 1.90345 -0.00000 + 7 Stretch 2 7 1.86555 0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86532 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83100 -0.00000 + 13 Bend 1 2 7 99.63552 0.00000 + 14 Bend 1 4 5 99.62150 -0.00000 + 15 Bend 1 4 6 85.82834 -0.00000 + 16 Bend 1 5 4 40.89982 0.00000 + 17 Bend 1 6 8 165.55822 0.00000 + 18 Bend 1 6 2 47.36429 -0.00000 + 19 Bend 1 6 4 47.36718 -0.00000 + 20 Bend 1 7 2 40.88844 -0.00000 + 21 Bend 2 1 4 91.22597 0.00000 + 22 Bend 2 1 5 100.67279 0.00000 + 23 Bend 2 1 6 46.80472 0.00000 + 24 Bend 2 1 7 39.47604 0.00000 + 25 Bend 2 6 8 144.16390 -0.00000 + 26 Bend 2 6 4 92.30203 -0.00000 + 27 Bend 3 8 6 79.59677 -0.00000 + 28 Bend 4 1 5 39.47868 -0.00000 + 29 Bend 4 1 6 46.80447 0.00000 + 30 Bend 4 1 7 100.67473 0.00000 + 31 Bend 4 6 8 123.46507 0.00000 + 32 Bend 5 1 6 73.49936 0.00000 + 33 Bend 5 1 7 84.07870 0.00000 + 34 Bend 5 4 6 122.03581 0.00000 + 35 Bend 6 1 7 73.49913 0.00000 + 36 Bend 6 2 7 122.03894 0.00000 + 37 Torsion 1 2 6 8 166.77382 0.00000 + 38 Torsion 1 2 6 4 -16.58388 0.00000 + 39 Torsion 1 4 6 8 -165.77271 -0.00000 + 40 Torsion 1 4 6 2 16.58308 -0.00000 + 41 Torsion 1 5 4 6 91.09100 -0.00000 + 42 Torsion 1 6 8 3 135.17960 -0.00000 + 43 Torsion 1 6 2 7 98.76384 0.00000 + 44 Torsion 1 6 4 5 -98.74557 0.00000 + 45 Torsion 1 7 2 6 -91.10356 0.00000 + 46 Torsion 2 1 4 5 105.38935 0.00000 + 47 Torsion 2 1 4 6 -16.41914 0.00000 + 48 Torsion 2 1 5 4 -78.78159 -0.00000 + 49 Torsion 2 1 6 8 -147.51302 0.00000 + 50 Torsion 2 1 6 4 157.19244 0.00000 + 51 Torsion 2 6 8 3 -2.37345 0.00000 + 52 Torsion 2 6 1 4 -157.19244 -0.00000 + 53 Torsion 2 6 1 5 -122.89342 -0.00000 + 54 Torsion 2 6 1 7 -34.29524 -0.00000 + 55 Torsion 2 6 4 5 -82.16249 0.00000 + 56 Torsion 2 7 1 4 78.77797 0.00000 + 57 Torsion 2 7 1 5 114.75847 -0.00000 + 58 Torsion 2 7 1 6 40.24973 -0.00000 + 59 Torsion 3 8 6 4 -178.35075 -0.00000 + 60 Torsion 4 1 2 6 16.41908 -0.00000 + 61 Torsion 4 1 2 7 -105.39327 -0.00000 + 62 Torsion 4 1 6 8 55.29455 -0.00000 + 63 Torsion 4 5 1 6 -40.25151 -0.00000 + 64 Torsion 4 5 1 7 -114.76001 -0.00000 + 65 Torsion 4 6 1 5 34.29902 -0.00000 + 66 Torsion 4 6 1 7 122.89719 0.00000 + 67 Torsion 4 6 2 7 82.17996 0.00000 + 68 Torsion 5 1 2 6 55.01218 -0.00000 + 69 Torsion 5 1 2 7 -66.80017 -0.00000 + 70 Torsion 5 1 4 6 -121.80849 -0.00000 + 71 Torsion 5 1 6 8 89.59356 -0.00000 + 72 Torsion 5 4 1 6 121.80849 0.00000 + 73 Torsion 5 4 1 7 66.79937 -0.00000 + 74 Torsion 5 4 6 8 95.48171 0.00000 + 75 Torsion 6 1 2 7 -121.81235 -0.00000 + 76 Torsion 6 2 1 7 121.81235 0.00000 + 77 Torsion 6 4 1 7 -55.00912 -0.00000 + 78 Torsion 7 1 6 8 178.19174 0.00000 + 79 Torsion 7 2 6 8 -94.46234 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 450.7 + Time prior to 1st pass: 450.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324245 -5.19D+01 2.07D-06 1.04D-10 451.6 + 4.63D-07 1.10D-10 + d= 0,ls=0.0,diis 2 -31.9343324244 3.37D-11 1.10D-06 1.14D-10 452.5 + 1.96D-07 6.09D-11 + + + Total DFT energy = -31.934332424431 + One electron energy = -78.896612159788 + Coulomb energy = 35.358975947909 + Exchange-Corr. energy = -8.392666283465 + Nuclear repulsion energy = 19.995970070914 + + Numeric. integr. density = 15.000000890547 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.5D-09 hess= 1.1D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 65 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10812334 0.96613070 1.41076515 + 2 h 1.0000 -1.36929342 0.16155013 0.48369816 + 3 h 1.0000 -0.81280245 -3.18265160 -0.62665600 + 4 h 1.0000 1.35007163 -0.21169862 0.53888320 + 5 li 3.0000 2.10801506 0.98057426 -0.67910073 + 6 li 3.0000 -0.17200078 -1.26850774 0.10347802 + 7 li 3.0000 -1.72943266 1.50717921 -0.75721243 + 8 h 1.0000 -0.04510775 -3.28855442 -0.61140607 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9959700709 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1265793117 0.0657147745 0.0345995635 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332424431 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204323 1.825722 2.665960 0.000002 -0.000005 -0.000010 + 2 h -2.587589 0.305285 0.914057 0.000002 -0.000003 0.000007 + 3 h -1.535974 -6.014339 -1.184208 -0.000009 0.000003 -0.000004 + 4 h 2.551265 -0.400052 1.018342 0.000004 -0.000000 0.000001 + 5 li 3.983571 1.853017 -1.283314 -0.000006 -0.000001 0.000011 + 6 li -0.325034 -2.397132 0.195545 0.000001 0.000003 -0.000003 + 7 li -3.268154 2.848156 -1.430924 -0.000002 0.000004 0.000000 + 8 h -0.085241 -6.214467 -1.155390 0.000008 -0.000000 -0.000003 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 65 -31.93433242 -1.4D-09 0.00001 0.00000 0.00004 0.00008 455.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92082 -0.00000 + 2 Stretch 1 4 1.92091 -0.00000 + 3 Stretch 1 5 2.89263 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89300 0.00000 + 6 Stretch 2 6 1.90346 -0.00000 + 7 Stretch 2 7 1.86555 0.00000 + 8 Stretch 3 8 0.77511 0.00001 + 9 Stretch 4 5 1.86534 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83079 -0.00000 + 13 Bend 1 2 7 99.63597 0.00000 + 14 Bend 1 4 5 99.62294 -0.00000 + 15 Bend 1 4 6 85.82848 -0.00000 + 16 Bend 1 5 4 40.89889 0.00000 + 17 Bend 1 6 8 165.55602 0.00000 + 18 Bend 1 6 2 47.36447 -0.00000 + 19 Bend 1 6 4 47.36709 -0.00000 + 20 Bend 1 7 2 40.88835 -0.00000 + 21 Bend 2 1 4 91.22566 0.00000 + 22 Bend 2 1 5 100.67105 0.00000 + 23 Bend 2 1 6 46.80473 0.00000 + 24 Bend 2 1 7 39.47568 0.00000 + 25 Bend 2 6 8 144.16654 -0.00000 + 26 Bend 2 6 4 92.30182 -0.00000 + 27 Bend 3 8 6 79.59693 -0.00000 + 28 Bend 4 1 5 39.47817 -0.00000 + 29 Bend 4 1 6 46.80443 0.00000 + 30 Bend 4 1 7 100.67277 0.00000 + 31 Bend 4 6 8 123.46261 0.00000 + 32 Bend 5 1 6 73.49842 0.00000 + 33 Bend 5 1 7 84.07608 0.00000 + 34 Bend 5 4 6 122.03453 0.00000 + 35 Bend 6 1 7 73.49819 0.00000 + 36 Bend 6 2 7 122.03733 0.00000 + 37 Torsion 1 2 6 8 166.77359 0.00000 + 38 Torsion 1 2 6 4 -16.58485 0.00000 + 39 Torsion 1 4 6 8 -165.77196 -0.00000 + 40 Torsion 1 4 6 2 16.58413 -0.00000 + 41 Torsion 1 5 4 6 91.09184 -0.00000 + 42 Torsion 1 6 8 3 135.18555 -0.00000 + 43 Torsion 1 6 2 7 98.76420 0.00000 + 44 Torsion 1 6 4 5 -98.74733 0.00000 + 45 Torsion 1 7 2 6 -91.10330 0.00000 + 46 Torsion 2 1 4 5 105.38711 0.00000 + 47 Torsion 2 1 4 6 -16.42014 0.00000 + 48 Torsion 2 1 5 4 -78.78307 -0.00000 + 49 Torsion 2 1 6 8 -147.52014 0.00000 + 50 Torsion 2 1 6 4 157.19103 0.00000 + 51 Torsion 2 6 8 3 -2.37423 0.00000 + 52 Torsion 2 6 1 4 -157.19103 -0.00000 + 53 Torsion 2 6 1 5 -122.89172 -0.00000 + 54 Torsion 2 6 1 7 -34.29584 -0.00000 + 55 Torsion 2 6 4 5 -82.16320 0.00000 + 56 Torsion 2 7 1 4 78.77980 0.00000 + 57 Torsion 2 7 1 5 114.75937 -0.00000 + 58 Torsion 2 7 1 6 40.25085 0.00000 + 59 Torsion 3 8 6 4 -178.35076 -0.00000 + 60 Torsion 4 1 2 6 16.42005 -0.00000 + 61 Torsion 4 1 2 7 -105.39064 -0.00000 + 62 Torsion 4 1 6 8 55.28884 -0.00000 + 63 Torsion 4 5 1 6 -40.25236 -0.00000 + 64 Torsion 4 5 1 7 -114.76064 -0.00000 + 65 Torsion 4 6 1 5 34.29931 -0.00000 + 66 Torsion 4 6 1 7 122.89519 0.00000 + 67 Torsion 4 6 2 7 82.17936 0.00000 + 68 Torsion 5 1 2 6 55.01289 -0.00000 + 69 Torsion 5 1 2 7 -66.79780 -0.00000 + 70 Torsion 5 1 4 6 -121.80725 -0.00000 + 71 Torsion 5 1 6 8 89.58815 -0.00000 + 72 Torsion 5 4 1 6 121.80725 0.00000 + 73 Torsion 5 4 1 7 66.79719 -0.00000 + 74 Torsion 5 4 6 8 95.48071 0.00000 + 75 Torsion 6 1 2 7 -121.81069 -0.00000 + 76 Torsion 6 2 1 7 121.81069 0.00000 + 77 Torsion 6 4 1 7 -55.01005 -0.00000 + 78 Torsion 7 1 6 8 178.18403 0.00000 + 79 Torsion 7 2 6 8 -94.46221 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 455.3 + Time prior to 1st pass: 455.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324256 -5.19D+01 1.94D-06 9.17D-11 456.3 + 4.36D-07 9.76D-11 + d= 0,ls=0.0,diis 2 -31.9343324256 3.00D-11 1.03D-06 1.00D-10 457.2 + 1.84D-07 5.38D-11 + + + Total DFT energy = -31.934332425614 + One electron energy = -78.896639308883 + Coulomb energy = 35.358989021806 + Exchange-Corr. energy = -8.392666159069 + Nuclear repulsion energy = 19.995984020532 + + Numeric. integr. density = 15.000000891248 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.3D-09 hess= 1.4D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 66 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10812197 0.96611865 1.41079993 + 2 h 1.0000 -1.36930828 0.16157424 0.48371053 + 3 h 1.0000 -0.81277293 -3.18266350 -0.62666301 + 4 h 1.0000 1.35004799 -0.21170546 0.53888482 + 5 li 3.0000 2.10798725 0.98054547 -0.67913993 + 6 li 3.0000 -0.17203463 -1.26849942 0.10348374 + 7 li 3.0000 -1.72939255 1.50719359 -0.75722055 + 8 h 1.0000 -0.04507585 -3.28854165 -0.61140623 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9959840205 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1264926755 0.0656462441 0.0345737897 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332425614 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204321 1.825700 2.666025 0.000002 -0.000005 -0.000009 + 2 h -2.587617 0.305331 0.914080 0.000002 -0.000003 0.000007 + 3 h -1.535918 -6.014362 -1.184221 -0.000008 0.000003 -0.000004 + 4 h 2.551221 -0.400065 1.018345 0.000004 -0.000000 0.000002 + 5 li 3.983518 1.852962 -1.283388 -0.000005 -0.000001 0.000010 + 6 li -0.325098 -2.397116 0.195556 0.000001 0.000003 -0.000003 + 7 li -3.268078 2.848183 -1.430939 -0.000002 0.000004 0.000000 + 8 h -0.085181 -6.214443 -1.155390 0.000008 -0.000000 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 66 -31.93433243 -1.2D-09 0.00001 0.00000 0.00004 0.00008 459.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92083 -0.00000 + 2 Stretch 1 4 1.92091 -0.00000 + 3 Stretch 1 5 2.89267 -0.00000 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89301 0.00000 + 6 Stretch 2 6 1.90346 -0.00000 + 7 Stretch 2 7 1.86555 0.00000 + 8 Stretch 3 8 0.77511 0.00001 + 9 Stretch 4 5 1.86535 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83061 -0.00000 + 13 Bend 1 2 7 99.63640 0.00000 + 14 Bend 1 4 5 99.62429 -0.00000 + 15 Bend 1 4 6 85.82861 -0.00000 + 16 Bend 1 5 4 40.89802 0.00000 + 17 Bend 1 6 8 165.55394 0.00000 + 18 Bend 1 6 2 47.36464 -0.00000 + 19 Bend 1 6 4 47.36700 -0.00000 + 20 Bend 1 7 2 40.88825 -0.00000 + 21 Bend 2 1 4 91.22535 0.00000 + 22 Bend 2 1 5 100.66940 0.00000 + 23 Bend 2 1 6 46.80475 0.00000 + 24 Bend 2 1 7 39.47535 0.00000 + 25 Bend 2 6 8 144.16904 -0.00000 + 26 Bend 2 6 4 92.30162 -0.00000 + 27 Bend 3 8 6 79.59709 -0.00000 + 28 Bend 4 1 5 39.47768 -0.00000 + 29 Bend 4 1 6 46.80439 0.00000 + 30 Bend 4 1 7 100.67093 0.00000 + 31 Bend 4 6 8 123.46030 0.00000 + 32 Bend 5 1 6 73.49754 0.00000 + 33 Bend 5 1 7 84.07360 0.00000 + 34 Bend 5 4 6 122.03334 0.00000 + 35 Bend 6 1 7 73.49732 0.00000 + 36 Bend 6 2 7 122.03583 0.00000 + 37 Torsion 1 2 6 8 166.77334 0.00000 + 38 Torsion 1 2 6 4 -16.58578 0.00000 + 39 Torsion 1 4 6 8 -165.77124 -0.00000 + 40 Torsion 1 4 6 2 16.58513 -0.00000 + 41 Torsion 1 5 4 6 91.09262 -0.00000 + 42 Torsion 1 6 8 3 135.19115 -0.00000 + 43 Torsion 1 6 2 7 98.76456 0.00000 + 44 Torsion 1 6 4 5 -98.74898 0.00000 + 45 Torsion 1 7 2 6 -91.10308 0.00000 + 46 Torsion 2 1 4 5 105.38500 0.00000 + 47 Torsion 2 1 4 6 -16.42108 0.00000 + 48 Torsion 2 1 5 4 -78.78446 -0.00000 + 49 Torsion 2 1 6 8 -147.52680 0.00000 + 50 Torsion 2 1 6 4 157.18967 0.00000 + 51 Torsion 2 6 8 3 -2.37490 0.00000 + 52 Torsion 2 6 1 4 -157.18967 -0.00000 + 53 Torsion 2 6 1 5 -122.89010 -0.00000 + 54 Torsion 2 6 1 7 -34.29639 -0.00000 + 55 Torsion 2 6 4 5 -82.16385 0.00000 + 56 Torsion 2 7 1 4 78.78150 0.00000 + 57 Torsion 2 7 1 5 114.76020 -0.00000 + 58 Torsion 2 7 1 6 40.25188 0.00000 + 59 Torsion 3 8 6 4 -178.35072 -0.00000 + 60 Torsion 4 1 2 6 16.42098 -0.00000 + 61 Torsion 4 1 2 7 -105.38818 -0.00000 + 62 Torsion 4 1 6 8 55.28352 -0.00000 + 63 Torsion 4 5 1 6 -40.25316 -0.00000 + 64 Torsion 4 5 1 7 -114.76123 -0.00000 + 65 Torsion 4 6 1 5 34.29958 -0.00000 + 66 Torsion 4 6 1 7 122.89329 0.00000 + 67 Torsion 4 6 2 7 82.17878 0.00000 + 68 Torsion 5 1 2 6 55.01357 -0.00000 + 69 Torsion 5 1 2 7 -66.79559 -0.00000 + 70 Torsion 5 1 4 6 -121.80608 -0.00000 + 71 Torsion 5 1 6 8 89.58310 -0.00000 + 72 Torsion 5 4 1 6 121.80608 0.00000 + 73 Torsion 5 4 1 7 66.79515 -0.00000 + 74 Torsion 5 4 6 8 95.47979 0.00000 + 75 Torsion 6 1 2 7 -121.80916 -0.00000 + 76 Torsion 6 2 1 7 121.80916 0.00000 + 77 Torsion 6 4 1 7 -55.01094 -0.00000 + 78 Torsion 7 1 6 8 178.17681 0.00000 + 79 Torsion 7 2 6 8 -94.46210 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 459.9 + Time prior to 1st pass: 459.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324267 -5.19D+01 1.83D-06 8.11D-11 460.9 + 4.10D-07 8.65D-11 + d= 0,ls=0.0,diis 2 -31.9343324267 2.64D-11 9.69D-07 8.86D-11 461.8 + 1.73D-07 4.75D-11 + + + Total DFT energy = -31.934332426708 + One electron energy = -78.896663859379 + Coulomb energy = 35.359000842924 + Exchange-Corr. energy = -8.392666028022 + Nuclear repulsion energy = 19.995996617769 + + Numeric. integr. density = 15.000000891883 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.2D-09 hess= 8.3D-11 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 67 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10812068 0.96610732 1.41083278 + 2 h 1.0000 -1.36932203 0.16159696 0.48372203 + 3 h 1.0000 -0.81274513 -3.18267468 -0.62667005 + 4 h 1.0000 1.35002581 -0.21171188 0.53888613 + 5 li 3.0000 2.10796096 0.98051859 -0.67917674 + 6 li 3.0000 -0.17206655 -1.26849176 0.10348908 + 7 li 3.0000 -1.72935487 1.50720738 -0.75722813 + 8 h 1.0000 -0.04504589 -3.28853002 -0.61140580 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9959966178 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1264102026 0.0655829116 0.0345503513 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332426708 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204318 1.825678 2.666087 0.000001 -0.000005 -0.000009 + 2 h -2.587643 0.305374 0.914102 0.000001 -0.000003 0.000006 + 3 h -1.535866 -6.014383 -1.184235 -0.000008 0.000003 -0.000004 + 4 h 2.551179 -0.400077 1.018347 0.000004 -0.000000 0.000002 + 5 li 3.983469 1.852911 -1.283458 -0.000005 -0.000001 0.000010 + 6 li -0.325159 -2.397102 0.195566 0.000001 0.000003 -0.000002 + 7 li -3.268007 2.848209 -1.430954 -0.000002 0.000004 0.000001 + 8 h -0.085124 -6.214421 -1.155389 0.000007 0.000000 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 67 -31.93433243 -1.1D-09 0.00001 0.00000 0.00004 0.00007 464.4 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92084 -0.00000 + 2 Stretch 1 4 1.92091 -0.00000 + 3 Stretch 1 5 2.89270 -0.00000 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89303 0.00000 + 6 Stretch 2 6 1.90346 -0.00000 + 7 Stretch 2 7 1.86554 0.00000 + 8 Stretch 3 8 0.77511 0.00001 + 9 Stretch 4 5 1.86536 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83046 -0.00000 + 13 Bend 1 2 7 99.63681 0.00000 + 14 Bend 1 4 5 99.62556 -0.00000 + 15 Bend 1 4 6 85.82873 -0.00000 + 16 Bend 1 5 4 40.89722 0.00000 + 17 Bend 1 6 8 165.55197 0.00000 + 18 Bend 1 6 2 47.36479 -0.00000 + 19 Bend 1 6 4 47.36692 -0.00000 + 20 Bend 1 7 2 40.88816 -0.00000 + 21 Bend 2 1 4 91.22505 0.00000 + 22 Bend 2 1 5 100.66784 0.00000 + 23 Bend 2 1 6 46.80475 0.00000 + 24 Bend 2 1 7 39.47503 0.00000 + 25 Bend 2 6 8 144.17140 -0.00000 + 26 Bend 2 6 4 92.30141 -0.00000 + 27 Bend 3 8 6 79.59723 -0.00000 + 28 Bend 4 1 5 39.47722 -0.00000 + 29 Bend 4 1 6 46.80435 0.00000 + 30 Bend 4 1 7 100.66919 0.00000 + 31 Bend 4 6 8 123.45813 0.00000 + 32 Bend 5 1 6 73.49671 0.00000 + 33 Bend 5 1 7 84.07127 0.00000 + 34 Bend 5 4 6 122.03223 0.00000 + 35 Bend 6 1 7 73.49649 0.00000 + 36 Bend 6 2 7 122.03445 0.00000 + 37 Torsion 1 2 6 8 166.77307 0.00000 + 38 Torsion 1 2 6 4 -16.58667 0.00000 + 39 Torsion 1 4 6 8 -165.77053 -0.00000 + 40 Torsion 1 4 6 2 16.58608 -0.00000 + 41 Torsion 1 5 4 6 91.09336 -0.00000 + 42 Torsion 1 6 8 3 135.19646 -0.00000 + 43 Torsion 1 6 2 7 98.76491 0.00000 + 44 Torsion 1 6 4 5 -98.75052 0.00000 + 45 Torsion 1 7 2 6 -91.10290 0.00000 + 46 Torsion 2 1 4 5 105.38301 0.00000 + 47 Torsion 2 1 4 6 -16.42199 0.00000 + 48 Torsion 2 1 5 4 -78.78577 -0.00000 + 49 Torsion 2 1 6 8 -147.53304 0.00000 + 50 Torsion 2 1 6 4 157.18838 0.00000 + 51 Torsion 2 6 8 3 -2.37544 0.00000 + 52 Torsion 2 6 1 4 -157.18838 -0.00000 + 53 Torsion 2 6 1 5 -122.88856 -0.00000 + 54 Torsion 2 6 1 7 -34.29689 -0.00000 + 55 Torsion 2 6 4 5 -82.16444 0.00000 + 56 Torsion 2 7 1 4 78.78310 0.00000 + 57 Torsion 2 7 1 5 114.76096 0.00000 + 58 Torsion 2 7 1 6 40.25284 0.00000 + 59 Torsion 3 8 6 4 -178.35061 -0.00000 + 60 Torsion 4 1 2 6 16.42188 -0.00000 + 61 Torsion 4 1 2 7 -105.38586 -0.00000 + 62 Torsion 4 1 6 8 55.27858 -0.00000 + 63 Torsion 4 5 1 6 -40.25390 -0.00000 + 64 Torsion 4 5 1 7 -114.76179 -0.00000 + 65 Torsion 4 6 1 5 34.29982 -0.00000 + 66 Torsion 4 6 1 7 122.89149 0.00000 + 67 Torsion 4 6 2 7 82.17825 0.00000 + 68 Torsion 5 1 2 6 55.01422 -0.00000 + 69 Torsion 5 1 2 7 -66.79352 -0.00000 + 70 Torsion 5 1 4 6 -121.80500 -0.00000 + 71 Torsion 5 1 6 8 89.57840 -0.00000 + 72 Torsion 5 4 1 6 121.80500 0.00000 + 73 Torsion 5 4 1 7 66.79322 -0.00000 + 74 Torsion 5 4 6 8 95.47895 0.00000 + 75 Torsion 6 1 2 7 -121.80773 -0.00000 + 76 Torsion 6 2 1 7 121.80773 0.00000 + 77 Torsion 6 4 1 7 -55.01178 -0.00000 + 78 Torsion 7 1 6 8 178.17007 0.00000 + 79 Torsion 7 2 6 8 -94.46201 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 464.5 + Time prior to 1st pass: 464.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324277 -5.19D+01 1.72D-06 7.18D-11 465.5 + 3.86D-07 7.66D-11 + d= 0,ls=0.0,diis 2 -31.9343324277 2.35D-11 9.12D-07 7.83D-11 466.4 + 1.63D-07 4.20D-11 + + + Total DFT energy = -31.934332427653 + One electron energy = -78.896686065102 + Coulomb energy = 35.359011534996 + Exchange-Corr. energy = -8.392665891334 + Nuclear repulsion energy = 19.996007993787 + + Numeric. integr. density = 15.000000892467 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-1.0D-09 hess= 9.9D-11 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 68 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10811943 0.96609665 1.41086380 + 2 h 1.0000 -1.36933474 0.16161835 0.48373268 + 3 h 1.0000 -0.81271903 -3.18268528 -0.62667669 + 4 h 1.0000 1.35000500 -0.21171789 0.53888720 + 5 li 3.0000 2.10793611 0.98049353 -0.67921126 + 6 li 3.0000 -0.17209658 -1.26848470 0.10349403 + 7 li 3.0000 -1.72931944 1.50722057 -0.75723523 + 8 h 1.0000 -0.04501777 -3.28851930 -0.61140524 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9960079938 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1263319353 0.0655244036 0.0345290194 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332427653 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204316 1.825658 2.666146 0.000001 -0.000005 -0.000008 + 2 h -2.587667 0.305414 0.914122 0.000001 -0.000003 0.000006 + 3 h -1.535816 -6.014403 -1.184247 -0.000007 0.000003 -0.000004 + 4 h 2.551140 -0.400089 1.018349 0.000003 -0.000000 0.000002 + 5 li 3.983422 1.852864 -1.283523 -0.000005 -0.000001 0.000010 + 6 li -0.325215 -2.397089 0.195575 0.000001 0.000003 -0.000002 + 7 li -3.267940 2.848234 -1.430967 -0.000002 0.000003 0.000001 + 8 h -0.085071 -6.214400 -1.155388 0.000007 0.000000 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 68 -31.93433243 -9.4D-10 0.00001 0.00000 0.00004 0.00007 469.0 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92084 -0.00000 + 2 Stretch 1 4 1.92090 -0.00000 + 3 Stretch 1 5 2.89273 -0.00000 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89303 0.00000 + 6 Stretch 2 6 1.90346 -0.00000 + 7 Stretch 2 7 1.86554 0.00000 + 8 Stretch 3 8 0.77511 0.00001 + 9 Stretch 4 5 1.86537 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83032 -0.00000 + 13 Bend 1 2 7 99.63719 0.00000 + 14 Bend 1 4 5 99.62675 -0.00000 + 15 Bend 1 4 6 85.82884 -0.00000 + 16 Bend 1 5 4 40.89646 0.00000 + 17 Bend 1 6 8 165.55011 0.00000 + 18 Bend 1 6 2 47.36493 -0.00000 + 19 Bend 1 6 4 47.36685 -0.00000 + 20 Bend 1 7 2 40.88808 -0.00000 + 21 Bend 2 1 4 91.22476 0.00000 + 22 Bend 2 1 5 100.66636 0.00000 + 23 Bend 2 1 6 46.80475 0.00000 + 24 Bend 2 1 7 39.47473 0.00000 + 25 Bend 2 6 8 144.17362 -0.00000 + 26 Bend 2 6 4 92.30121 -0.00000 + 27 Bend 3 8 6 79.59736 -0.00000 + 28 Bend 4 1 5 39.47679 -0.00000 + 29 Bend 4 1 6 46.80431 0.00000 + 30 Bend 4 1 7 100.66755 0.00000 + 31 Bend 4 6 8 123.45608 0.00000 + 32 Bend 5 1 6 73.49594 0.00000 + 33 Bend 5 1 7 84.06908 0.00000 + 34 Bend 5 4 6 122.03120 0.00000 + 35 Bend 6 1 7 73.49572 0.00000 + 36 Bend 6 2 7 122.03316 0.00000 + 37 Torsion 1 2 6 8 166.77281 0.00000 + 38 Torsion 1 2 6 4 -16.58752 0.00000 + 39 Torsion 1 4 6 8 -165.76985 -0.00000 + 40 Torsion 1 4 6 2 16.58699 -0.00000 + 41 Torsion 1 5 4 6 91.09406 -0.00000 + 42 Torsion 1 6 8 3 135.20143 -0.00000 + 43 Torsion 1 6 2 7 98.76526 0.00000 + 44 Torsion 1 6 4 5 -98.75197 0.00000 + 45 Torsion 1 7 2 6 -91.10275 0.00000 + 46 Torsion 2 1 4 5 105.38114 0.00000 + 47 Torsion 2 1 4 6 -16.42285 0.00000 + 48 Torsion 2 1 5 4 -78.78699 -0.00000 + 49 Torsion 2 1 6 8 -147.53888 0.00000 + 50 Torsion 2 1 6 4 157.18715 0.00000 + 51 Torsion 2 6 8 3 -2.37593 0.00000 + 52 Torsion 2 6 1 4 -157.18715 -0.00000 + 53 Torsion 2 6 1 5 -122.88710 -0.00000 + 54 Torsion 2 6 1 7 -34.29736 -0.00000 + 55 Torsion 2 6 4 5 -82.16498 0.00000 + 56 Torsion 2 7 1 4 78.78459 0.00000 + 57 Torsion 2 7 1 5 114.76167 0.00000 + 58 Torsion 2 7 1 6 40.25373 0.00000 + 59 Torsion 3 8 6 4 -178.35049 -0.00000 + 60 Torsion 4 1 2 6 16.42273 -0.00000 + 61 Torsion 4 1 2 7 -105.38369 -0.00000 + 62 Torsion 4 1 6 8 55.27397 -0.00000 + 63 Torsion 4 5 1 6 -40.25459 -0.00000 + 64 Torsion 4 5 1 7 -114.76231 -0.00000 + 65 Torsion 4 6 1 5 34.30005 -0.00000 + 66 Torsion 4 6 1 7 122.88979 0.00000 + 67 Torsion 4 6 2 7 82.17774 0.00000 + 68 Torsion 5 1 2 6 55.01484 -0.00000 + 69 Torsion 5 1 2 7 -66.79157 -0.00000 + 70 Torsion 5 1 4 6 -121.80399 -0.00000 + 71 Torsion 5 1 6 8 89.57402 -0.00000 + 72 Torsion 5 4 1 6 121.80399 0.00000 + 73 Torsion 5 4 1 7 66.79141 -0.00000 + 74 Torsion 5 4 6 8 95.47818 0.00000 + 75 Torsion 6 1 2 7 -121.80641 -0.00000 + 76 Torsion 6 2 1 7 121.80641 0.00000 + 77 Torsion 6 4 1 7 -55.01259 -0.00000 + 78 Torsion 7 1 6 8 178.16376 0.00000 + 79 Torsion 7 2 6 8 -94.46193 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 469.1 + Time prior to 1st pass: 469.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324285 -5.19D+01 1.62D-06 6.35D-11 470.1 + 3.64D-07 6.79D-11 + d= 0,ls=0.0,diis 2 -31.9343324285 2.08D-11 8.58D-07 6.92D-11 470.9 + 1.53D-07 3.72D-11 + + + Total DFT energy = -31.934332428468 + One electron energy = -78.896706102358 + Coulomb energy = 35.359021183758 + Exchange-Corr. energy = -8.392665750544 + Nuclear repulsion energy = 19.996018240676 + + Numeric. integr. density = 15.000000893019 + + Total iterative time = 1.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-9.3D-10 hess= 1.1D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 69 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10811823 0.96608662 1.41089312 + 2 h 1.0000 -1.36934648 0.16163849 0.48374258 + 3 h 1.0000 -0.81269449 -3.18269527 -0.62668320 + 4 h 1.0000 1.34998548 -0.21172351 0.53888806 + 5 li 3.0000 2.10791261 0.98047014 -0.67924367 + 6 li 3.0000 -0.17212486 -1.26847820 0.10349866 + 7 li 3.0000 -1.72928614 1.50723315 -0.75724190 + 8 h 1.0000 -0.04499139 -3.28850951 -0.61140436 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9960182407 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1262576102 0.0654702085 0.0345096389 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332428468 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204314 1.825639 2.666201 0.000001 -0.000005 -0.000008 + 2 h -2.587690 0.305452 0.914141 0.000001 -0.000003 0.000006 + 3 h -1.535770 -6.014422 -1.184260 -0.000007 0.000002 -0.000004 + 4 h 2.551103 -0.400099 1.018351 0.000003 -0.000000 0.000002 + 5 li 3.983377 1.852820 -1.283584 -0.000004 -0.000001 0.000009 + 6 li -0.325269 -2.397076 0.195584 0.000001 0.000002 -0.000002 + 7 li -3.267877 2.848258 -1.430980 -0.000002 0.000003 0.000001 + 8 h -0.085021 -6.214382 -1.155387 0.000006 0.000000 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 69 -31.93433243 -8.2D-10 0.00001 0.00000 0.00003 0.00006 473.6 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92085 -0.00000 + 2 Stretch 1 4 1.92090 -0.00000 + 3 Stretch 1 5 2.89276 -0.00000 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89304 0.00000 + 6 Stretch 2 6 1.90346 -0.00000 + 7 Stretch 2 7 1.86554 0.00000 + 8 Stretch 3 8 0.77511 0.00001 + 9 Stretch 4 5 1.86538 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83021 -0.00000 + 13 Bend 1 2 7 99.63756 0.00000 + 14 Bend 1 4 5 99.62786 -0.00000 + 15 Bend 1 4 6 85.82895 -0.00000 + 16 Bend 1 5 4 40.89576 0.00000 + 17 Bend 1 6 8 165.54835 0.00000 + 18 Bend 1 6 2 47.36505 -0.00000 + 19 Bend 1 6 4 47.36678 -0.00000 + 20 Bend 1 7 2 40.88799 -0.00000 + 21 Bend 2 1 4 91.22447 0.00000 + 22 Bend 2 1 5 100.66496 0.00000 + 23 Bend 2 1 6 46.80474 0.00000 + 24 Bend 2 1 7 39.47445 0.00000 + 25 Bend 2 6 8 144.17572 -0.00000 + 26 Bend 2 6 4 92.30101 -0.00000 + 27 Bend 3 8 6 79.59748 -0.00000 + 28 Bend 4 1 5 39.47638 -0.00000 + 29 Bend 4 1 6 46.80427 0.00000 + 30 Bend 4 1 7 100.66600 0.00000 + 31 Bend 4 6 8 123.45417 0.00000 + 32 Bend 5 1 6 73.49521 0.00000 + 33 Bend 5 1 7 84.06701 0.00000 + 34 Bend 5 4 6 122.03023 0.00000 + 35 Bend 6 1 7 73.49500 0.00000 + 36 Bend 6 2 7 122.03196 0.00000 + 37 Torsion 1 2 6 8 166.77255 0.00000 + 38 Torsion 1 2 6 4 -16.58834 0.00000 + 39 Torsion 1 4 6 8 -165.76920 -0.00000 + 40 Torsion 1 4 6 2 16.58786 -0.00000 + 41 Torsion 1 5 4 6 91.09471 -0.00000 + 42 Torsion 1 6 8 3 135.20612 -0.00000 + 43 Torsion 1 6 2 7 98.76560 0.00000 + 44 Torsion 1 6 4 5 -98.75333 0.00000 + 45 Torsion 1 7 2 6 -91.10263 0.00000 + 46 Torsion 2 1 4 5 105.37937 0.00000 + 47 Torsion 2 1 4 6 -16.42368 0.00000 + 48 Torsion 2 1 5 4 -78.78814 -0.00000 + 49 Torsion 2 1 6 8 -147.54435 0.00000 + 50 Torsion 2 1 6 4 157.18597 0.00000 + 51 Torsion 2 6 8 3 -2.37634 0.00000 + 52 Torsion 2 6 1 4 -157.18597 -0.00000 + 53 Torsion 2 6 1 5 -122.88571 -0.00000 + 54 Torsion 2 6 1 7 -34.29779 -0.00000 + 55 Torsion 2 6 4 5 -82.16547 0.00000 + 56 Torsion 2 7 1 4 78.78598 0.00000 + 57 Torsion 2 7 1 5 114.76232 0.00000 + 58 Torsion 2 7 1 6 40.25455 0.00000 + 59 Torsion 3 8 6 4 -178.35033 -0.00000 + 60 Torsion 4 1 2 6 16.42354 -0.00000 + 61 Torsion 4 1 2 7 -105.38164 -0.00000 + 62 Torsion 4 1 6 8 55.26968 -0.00000 + 63 Torsion 4 5 1 6 -40.25524 -0.00000 + 64 Torsion 4 5 1 7 -114.76280 -0.00000 + 65 Torsion 4 6 1 5 34.30026 -0.00000 + 66 Torsion 4 6 1 7 122.88818 0.00000 + 67 Torsion 4 6 2 7 82.17726 0.00000 + 68 Torsion 5 1 2 6 55.01544 -0.00000 + 69 Torsion 5 1 2 7 -66.78975 -0.00000 + 70 Torsion 5 1 4 6 -121.80305 -0.00000 + 71 Torsion 5 1 6 8 89.56994 -0.00000 + 72 Torsion 5 4 1 6 121.80305 0.00000 + 73 Torsion 5 4 1 7 66.78970 -0.00000 + 74 Torsion 5 4 6 8 95.47747 0.00000 + 75 Torsion 6 1 2 7 -121.80519 -0.00000 + 76 Torsion 6 2 1 7 121.80519 0.00000 + 77 Torsion 6 4 1 7 -55.01335 -0.00000 + 78 Torsion 7 1 6 8 178.15786 0.00000 + 79 Torsion 7 2 6 8 -94.46185 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 473.7 + Time prior to 1st pass: 473.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324292 -5.19D+01 1.52D-06 5.63D-11 474.6 + 3.43D-07 6.02D-11 + d= 0,ls=0.0,diis 2 -31.9343324292 1.85D-11 8.08D-07 6.12D-11 475.5 + 1.44D-07 3.29D-11 + + + Total DFT energy = -31.934332429178 + One electron energy = -78.896724140735 + Coulomb energy = 35.359029868831 + Exchange-Corr. energy = -8.392665605926 + Nuclear repulsion energy = 19.996027448652 + + Numeric. integr. density = 15.000000893527 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + Line search: + step= 1.00 grad=-8.2D-10 hess= 1.1D-10 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 70 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10811709 0.96607720 1.41092082 + 2 h 1.0000 -1.36935733 0.16165747 0.48375178 + 3 h 1.0000 -0.81267142 -3.18270470 -0.62668950 + 4 h 1.0000 1.34996716 -0.21172878 0.53888871 + 5 li 3.0000 2.10789039 0.98044830 -0.67927409 + 6 li 3.0000 -0.17215149 -1.26847221 0.10350298 + 7 li 3.0000 -1.72925482 1.50724517 -0.75724814 + 8 h 1.0000 -0.04496660 -3.28850053 -0.61140326 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9960274487 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1261870221 0.0654201211 0.0344920581 + + + NWChem DFT Module + ----------------- + + + + + The DFT is already converged + + Total DFT energy = -31.934332429178 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000007 + 2 h -2.587710 0.305488 0.914158 0.000001 -0.000002 0.000005 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000003 -0.000000 0.000002 + 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000000 0.000009 + 6 li -0.325319 -2.397065 0.195592 0.000001 0.000002 -0.000002 + 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000003 0.000001 + 8 h -0.084975 -6.214365 -1.155385 0.000006 0.000000 -0.000004 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 70 -31.93433243 -7.1D-10 0.00001 0.00000 0.00003 0.00006 478.1 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92085 -0.00000 + 2 Stretch 1 4 1.92090 -0.00000 + 3 Stretch 1 5 2.89279 -0.00000 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89305 0.00000 + 6 Stretch 2 6 1.90346 -0.00000 + 7 Stretch 2 7 1.86553 0.00000 + 8 Stretch 3 8 0.77511 0.00001 + 9 Stretch 4 5 1.86538 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83011 -0.00000 + 13 Bend 1 2 7 99.63792 0.00000 + 14 Bend 1 4 5 99.62891 -0.00000 + 15 Bend 1 4 6 85.82905 -0.00000 + 16 Bend 1 5 4 40.89510 0.00000 + 17 Bend 1 6 8 165.54669 0.00000 + 18 Bend 1 6 2 47.36515 -0.00000 + 19 Bend 1 6 4 47.36671 -0.00000 + 20 Bend 1 7 2 40.88790 -0.00000 + 21 Bend 2 1 4 91.22419 0.00000 + 22 Bend 2 1 5 100.66363 0.00000 + 23 Bend 2 1 6 46.80473 0.00000 + 24 Bend 2 1 7 39.47418 0.00000 + 25 Bend 2 6 8 144.17771 -0.00000 + 26 Bend 2 6 4 92.30081 -0.00000 + 27 Bend 3 8 6 79.59758 -0.00000 + 28 Bend 4 1 5 39.47600 -0.00000 + 29 Bend 4 1 6 46.80424 0.00000 + 30 Bend 4 1 7 100.66453 0.00000 + 31 Bend 4 6 8 123.45236 0.00000 + 32 Bend 5 1 6 73.49452 0.00000 + 33 Bend 5 1 7 84.06506 0.00000 + 34 Bend 5 4 6 122.02933 0.00000 + 35 Bend 6 1 7 73.49432 0.00000 + 36 Bend 6 2 7 122.03085 0.00000 + 37 Torsion 1 2 6 8 166.77228 0.00000 + 38 Torsion 1 2 6 4 -16.58911 0.00000 + 39 Torsion 1 4 6 8 -165.76857 -0.00000 + 40 Torsion 1 4 6 2 16.58869 -0.00000 + 41 Torsion 1 5 4 6 91.09533 -0.00000 + 42 Torsion 1 6 8 3 135.21054 -0.00000 + 43 Torsion 1 6 2 7 98.76593 0.00000 + 44 Torsion 1 6 4 5 -98.75461 0.00000 + 45 Torsion 1 7 2 6 -91.10253 0.00000 + 46 Torsion 2 1 4 5 105.37771 0.00000 + 47 Torsion 2 1 4 6 -16.42446 0.00000 + 48 Torsion 2 1 5 4 -78.78921 -0.00000 + 49 Torsion 2 1 6 8 -147.54948 0.00000 + 50 Torsion 2 1 6 4 157.18484 0.00000 + 51 Torsion 2 6 8 3 -2.37668 0.00000 + 52 Torsion 2 6 1 4 -157.18484 -0.00000 + 53 Torsion 2 6 1 5 -122.88439 -0.00000 + 54 Torsion 2 6 1 7 -34.29819 -0.00000 + 55 Torsion 2 6 4 5 -82.16592 0.00000 + 56 Torsion 2 7 1 4 78.78727 0.00000 + 57 Torsion 2 7 1 5 114.76293 0.00000 + 58 Torsion 2 7 1 6 40.25531 0.00000 + 59 Torsion 3 8 6 4 -178.35014 -0.00000 + 60 Torsion 4 1 2 6 16.42432 -0.00000 + 61 Torsion 4 1 2 7 -105.37973 -0.00000 + 62 Torsion 4 1 6 8 55.26569 -0.00000 + 63 Torsion 4 5 1 6 -40.25585 -0.00000 + 64 Torsion 4 5 1 7 -114.76325 -0.00000 + 65 Torsion 4 6 1 5 34.30044 -0.00000 + 66 Torsion 4 6 1 7 122.88665 0.00000 + 67 Torsion 4 6 2 7 82.17682 0.00000 + 68 Torsion 5 1 2 6 55.01601 -0.00000 + 69 Torsion 5 1 2 7 -66.78804 -0.00000 + 70 Torsion 5 1 4 6 -121.80217 -0.00000 + 71 Torsion 5 1 6 8 89.56613 -0.00000 + 72 Torsion 5 4 1 6 121.80217 0.00000 + 73 Torsion 5 4 1 7 66.78809 -0.00000 + 74 Torsion 5 4 6 8 95.47683 0.00000 + 75 Torsion 6 1 2 7 -121.80405 -0.00000 + 76 Torsion 6 2 1 7 121.80405 0.00000 + 77 Torsion 6 4 1 7 -55.01408 -0.00000 + 78 Torsion 7 1 6 8 178.15234 0.00000 + 79 Torsion 7 2 6 8 -94.46179 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 70 -31.93433243 -7.1D-10 0.00001 0.00000 0.00003 0.00006 478.1 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92085 -0.00000 + 2 Stretch 1 4 1.92090 -0.00000 + 3 Stretch 1 5 2.89279 -0.00000 + 4 Stretch 1 6 2.60406 -0.00000 + 5 Stretch 1 7 2.89305 0.00000 + 6 Stretch 2 6 1.90346 -0.00000 + 7 Stretch 2 7 1.86553 0.00000 + 8 Stretch 3 8 0.77511 0.00001 + 9 Stretch 4 5 1.86538 -0.00000 + 10 Stretch 4 6 1.90345 -0.00000 + 11 Stretch 6 8 2.14657 -0.00000 + 12 Bend 1 2 6 85.83011 -0.00000 + 13 Bend 1 2 7 99.63792 0.00000 + 14 Bend 1 4 5 99.62891 -0.00000 + 15 Bend 1 4 6 85.82905 -0.00000 + 16 Bend 1 5 4 40.89510 0.00000 + 17 Bend 1 6 8 165.54669 0.00000 + 18 Bend 1 6 2 47.36515 -0.00000 + 19 Bend 1 6 4 47.36671 -0.00000 + 20 Bend 1 7 2 40.88790 -0.00000 + 21 Bend 2 1 4 91.22419 0.00000 + 22 Bend 2 1 5 100.66363 0.00000 + 23 Bend 2 1 6 46.80473 0.00000 + 24 Bend 2 1 7 39.47418 0.00000 + 25 Bend 2 6 8 144.17771 -0.00000 + 26 Bend 2 6 4 92.30081 -0.00000 + 27 Bend 3 8 6 79.59758 -0.00000 + 28 Bend 4 1 5 39.47600 -0.00000 + 29 Bend 4 1 6 46.80424 0.00000 + 30 Bend 4 1 7 100.66453 0.00000 + 31 Bend 4 6 8 123.45236 0.00000 + 32 Bend 5 1 6 73.49452 0.00000 + 33 Bend 5 1 7 84.06506 0.00000 + 34 Bend 5 4 6 122.02933 0.00000 + 35 Bend 6 1 7 73.49432 0.00000 + 36 Bend 6 2 7 122.03085 0.00000 + 37 Torsion 1 2 6 8 166.77228 0.00000 + 38 Torsion 1 2 6 4 -16.58911 0.00000 + 39 Torsion 1 4 6 8 -165.76857 -0.00000 + 40 Torsion 1 4 6 2 16.58869 -0.00000 + 41 Torsion 1 5 4 6 91.09533 -0.00000 + 42 Torsion 1 6 8 3 135.21054 -0.00000 + 43 Torsion 1 6 2 7 98.76593 0.00000 + 44 Torsion 1 6 4 5 -98.75461 0.00000 + 45 Torsion 1 7 2 6 -91.10253 0.00000 + 46 Torsion 2 1 4 5 105.37771 0.00000 + 47 Torsion 2 1 4 6 -16.42446 0.00000 + 48 Torsion 2 1 5 4 -78.78921 -0.00000 + 49 Torsion 2 1 6 8 -147.54948 0.00000 + 50 Torsion 2 1 6 4 157.18484 0.00000 + 51 Torsion 2 6 8 3 -2.37668 0.00000 + 52 Torsion 2 6 1 4 -157.18484 -0.00000 + 53 Torsion 2 6 1 5 -122.88439 -0.00000 + 54 Torsion 2 6 1 7 -34.29819 -0.00000 + 55 Torsion 2 6 4 5 -82.16592 0.00000 + 56 Torsion 2 7 1 4 78.78727 0.00000 + 57 Torsion 2 7 1 5 114.76293 0.00000 + 58 Torsion 2 7 1 6 40.25531 0.00000 + 59 Torsion 3 8 6 4 -178.35014 -0.00000 + 60 Torsion 4 1 2 6 16.42432 -0.00000 + 61 Torsion 4 1 2 7 -105.37973 -0.00000 + 62 Torsion 4 1 6 8 55.26569 -0.00000 + 63 Torsion 4 5 1 6 -40.25585 -0.00000 + 64 Torsion 4 5 1 7 -114.76325 -0.00000 + 65 Torsion 4 6 1 5 34.30044 -0.00000 + 66 Torsion 4 6 1 7 122.88665 0.00000 + 67 Torsion 4 6 2 7 82.17682 0.00000 + 68 Torsion 5 1 2 6 55.01601 -0.00000 + 69 Torsion 5 1 2 7 -66.78804 -0.00000 + 70 Torsion 5 1 4 6 -121.80217 -0.00000 + 71 Torsion 5 1 6 8 89.56613 -0.00000 + 72 Torsion 5 4 1 6 121.80217 0.00000 + 73 Torsion 5 4 1 7 66.78809 -0.00000 + 74 Torsion 5 4 6 8 95.47683 0.00000 + 75 Torsion 6 1 2 7 -121.80405 -0.00000 + 76 Torsion 6 2 1 7 121.80405 0.00000 + 77 Torsion 6 4 1 7 -55.01408 -0.00000 + 78 Torsion 7 1 6 8 178.15234 0.00000 + 79 Torsion 7 2 6 8 -94.46179 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.10811709 0.96607720 1.41092082 + 2 h 1.0000 -1.36935733 0.16165747 0.48375178 + 3 h 1.0000 -0.81267142 -3.18270470 -0.62668950 + 4 h 1.0000 1.34996716 -0.21172878 0.53888871 + 5 li 3.0000 2.10789039 0.98044830 -0.67927409 + 6 li 3.0000 -0.17215149 -1.26847221 0.10350298 + 7 li 3.0000 -1.72925482 1.50724517 -0.75724814 + 8 h 1.0000 -0.04496660 -3.28850053 -0.61140326 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.9960274487 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1261870221 0.0654201211 0.0344920581 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.92085 0.00461 + 2 Stretch 1 4 1.92090 0.00606 + 3 Stretch 1 5 2.89279 -0.01142 + 4 Stretch 1 6 2.60406 0.00179 + 5 Stretch 1 7 2.89305 -0.01135 + 6 Stretch 2 6 1.90346 -0.00303 + 7 Stretch 2 7 1.86553 0.00183 + 8 Stretch 3 8 0.77511 -0.08257 + 9 Stretch 4 5 1.86538 0.00086 + 10 Stretch 4 6 1.90345 -0.00255 + 11 Stretch 6 8 2.14657 -0.01791 + 12 Bend 1 2 6 85.83011 0.02803 + 13 Bend 1 2 7 99.63792 -0.76896 + 14 Bend 1 4 5 99.62891 -0.79033 + 15 Bend 1 4 6 85.82905 -0.02591 + 16 Bend 1 5 4 40.89510 0.46949 + 17 Bend 1 6 8 165.54669 6.61765 + 18 Bend 1 6 2 47.36515 0.10898 + 19 Bend 1 6 4 47.36671 0.15165 + 20 Bend 1 7 2 40.88790 0.42800 + 21 Bend 2 1 4 91.22419 -0.34257 + 22 Bend 2 1 5 100.66363 0.30525 + 23 Bend 2 1 6 46.80473 -0.13702 + 24 Bend 2 1 7 39.47418 0.34096 + 25 Bend 2 6 8 144.17771 5.17518 + 26 Bend 2 6 4 92.30081 0.15834 + 27 Bend 3 8 6 79.59758 1.00884 + 28 Bend 4 1 5 39.47600 0.32084 + 29 Bend 4 1 6 46.80424 -0.12574 + 30 Bend 4 1 7 100.66453 0.22366 + 31 Bend 4 6 8 123.45236 -4.19761 + 32 Bend 5 1 6 73.49452 0.59165 + 33 Bend 5 1 7 84.06506 0.39491 + 34 Bend 5 4 6 122.02933 1.09911 + 35 Bend 6 1 7 73.49432 0.54187 + 36 Bend 6 2 7 122.03085 0.95764 + 37 Torsion 1 2 6 8 166.77228 15.89418 + 38 Torsion 1 2 6 4 -16.58911 -0.35547 + 39 Torsion 1 4 6 8 -165.76857 -12.66349 + 40 Torsion 1 4 6 2 16.58869 0.34396 + 41 Torsion 1 5 4 6 91.09533 -0.30888 + 42 Torsion 1 6 8 3 135.21054 -34.99656 + 43 Torsion 1 6 2 7 98.76593 -0.86126 + 44 Torsion 1 6 4 5 -98.75461 0.91456 + 45 Torsion 1 7 2 6 -91.10253 0.25996 + 46 Torsion 2 1 4 5 105.37771 0.82461 + 47 Torsion 2 1 4 6 -16.42446 -0.27004 + 48 Torsion 2 1 5 4 -78.78921 0.81458 + 49 Torsion 2 1 6 8 -147.54948 -30.17607 + 50 Torsion 2 1 6 4 157.18484 -0.44143 + 51 Torsion 2 6 8 3 -2.37668 -76.36434 + 52 Torsion 2 6 1 4 -157.18484 0.44143 + 53 Torsion 2 6 1 5 -122.88439 0.13180 + 54 Torsion 2 6 1 7 -34.29819 0.22698 + 55 Torsion 2 6 4 5 -82.16592 1.25852 + 56 Torsion 2 7 1 4 78.78727 -0.70160 + 57 Torsion 2 7 1 5 114.76293 -0.25984 + 58 Torsion 2 7 1 6 40.25531 -0.75181 + 59 Torsion 3 8 6 4 -178.35014 -55.98695 + 60 Torsion 4 1 2 6 16.42432 0.27309 + 61 Torsion 4 1 2 7 -105.37973 -0.68733 + 62 Torsion 4 1 6 8 55.26569 -29.73464 + 63 Torsion 4 5 1 6 -40.25585 0.82551 + 64 Torsion 4 5 1 7 -114.76325 0.38700 + 65 Torsion 4 6 1 5 34.30044 -0.30963 + 66 Torsion 4 6 1 7 122.88665 -0.21446 + 67 Torsion 4 6 2 7 82.17682 -1.21672 + 68 Torsion 5 1 2 6 55.01601 0.45445 + 69 Torsion 5 1 2 7 -66.78804 -0.50598 + 70 Torsion 5 1 4 6 -121.80217 -1.09465 + 71 Torsion 5 1 6 8 89.56613 -30.04427 + 72 Torsion 5 4 1 6 121.80217 1.09465 + 73 Torsion 5 4 1 7 66.78809 0.60717 + 74 Torsion 5 4 6 8 95.47683 -11.74893 + 75 Torsion 6 1 2 7 -121.80405 -0.96042 + 76 Torsion 6 2 1 7 121.80405 0.96042 + 77 Torsion 6 4 1 7 -55.01408 -0.48749 + 78 Torsion 7 1 6 8 178.15234 -29.94909 + 79 Torsion 7 2 6 8 -94.46179 15.03292 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 6 li | 1 li | 4.92095 | 2.60406 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 477.9s wall: 477.9s + + + NWChem Input Module + ------------------- + + + + + NWChem Nuclear Hessian and Frequency Analysis + --------------------------------------------- + + MetaGGA xc detected + + + NWChem Finite-difference Hessian + -------------------------------- + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 478.2 + Time prior to 1st pass: 478.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26213388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343324293 -5.19D+01 6.47D-07 9.32D-12 479.2 + 1.09D-07 5.56D-12 + d= 0,ls=0.0,diis 2 -31.9343324292 2.76D-11 3.83D-07 2.55D-11 480.1 + 6.74D-08 1.45D-11 + + + Total DFT energy = -31.934332429233 + One electron energy = -78.896724742762 + Coulomb energy = 35.359030778720 + Exchange-Corr. energy = -8.392665913842 + Nuclear repulsion energy = 19.996027448652 + + Numeric. integr. density = 15.000000893387 + + Total iterative time = 1.9s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + + Saving state for dft with suffix hess + ./metagga_dat.movecs + + + initial hessian + + zero matrix - finite difference hessian delta = 1.0000000000000000E-002 + atom: 1 xyz: 1(+) wall time: 480.1 date: Mon Dec 22 15:55:19 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 480.2 + Time prior to 1st pass: 480.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308263 -5.19D+01 4.33D-05 5.64D-07 481.2 + 2.44D-05 6.07D-07 + d= 0,ls=0.0,diis 2 -31.9343311473 -3.21D-07 2.71D-05 1.55D-07 482.1 + 9.11D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343312421 -9.47D-08 1.89D-05 6.79D-08 483.0 + 3.35D-06 4.66D-08 + d= 0,ls=0.0,diis 4 -31.9343313427 -1.01D-07 5.42D-06 3.64D-09 483.9 + 7.03D-07 8.73D-10 + d= 0,ls=0.0,diis 5 -31.9343313506 -7.92D-09 6.24D-07 5.09D-11 484.8 + 8.89D-08 2.06D-11 + + + Total DFT energy = -31.934331350626 + One electron energy = -78.895591309859 + Coulomb energy = 35.358470186058 + Exchange-Corr. energy = -8.392642639888 + Nuclear repulsion energy = 19.995432413063 + + Numeric. integr. density = 15.000000924517 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.214312 1.825621 2.666254 0.000216 -0.000010 0.000005 + 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 1 xyz: 1(-) wall time: 487.3 date: Mon Dec 22 15:55:26 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 487.4 + Time prior to 1st pass: 487.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308333 -5.19D+01 4.33D-05 5.65D-07 488.4 + 2.44D-05 6.08D-07 + d= 0,ls=0.0,diis 2 -31.9343311547 -3.21D-07 2.70D-05 1.55D-07 489.3 + 9.11D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343312496 -9.49D-08 1.89D-05 6.78D-08 490.2 + 3.35D-06 4.65D-08 + d= 0,ls=0.0,diis 4 -31.9343313500 -1.00D-07 5.43D-06 3.64D-09 491.0 + 7.01D-07 8.64D-10 + d= 0,ls=0.0,diis 5 -31.9343313579 -7.93D-09 6.22D-07 5.08D-11 491.9 + 8.75D-08 2.03D-11 + + + Total DFT energy = -31.934331357914 + One electron energy = -78.897865524111 + Coulomb energy = 35.359601447165 + Exchange-Corr. energy = -8.392691674724 + Nuclear repulsion energy = 19.996624393756 + + Numeric. integr. density = 15.000000858289 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.194312 1.825621 2.666254 -0.000214 -0.000000 -0.000022 + 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(+) wall time: 494.5 date: Mon Dec 22 15:55:33 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 494.6 + Time prior to 1st pass: 494.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343310188 -5.19D+01 5.82D-05 4.84D-07 495.6 + 3.81D-05 6.54D-07 + d= 0,ls=0.0,diis 2 -31.9343313627 -3.44D-07 2.30D-05 1.45D-07 496.5 + 9.23D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343314793 -1.17D-07 1.43D-05 5.44D-08 497.4 + 3.67D-06 4.56D-08 + d= 0,ls=0.0,diis 4 -31.9343315581 -7.88D-08 3.57D-06 2.44D-09 498.3 + 8.23D-07 1.59D-09 + d= 0,ls=0.0,diis 5 -31.9343315618 -3.71D-09 1.09D-06 9.16D-11 499.2 + 2.07D-07 5.06D-11 + + + Total DFT energy = -31.934331561780 + One electron energy = -78.885952060196 + Coulomb energy = 35.353667988595 + Exchange-Corr. energy = -8.392438991099 + Nuclear repulsion energy = 19.990391500920 + + Numeric. integr. density = 15.000001104999 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.835621 2.666254 -0.000003 0.000189 0.000087 + 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(-) wall time: 501.8 date: Mon Dec 22 15:55:41 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 501.8 + Time prior to 1st pass: 501.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308148 -5.19D+01 5.82D-05 4.84D-07 502.8 + 3.81D-05 6.54D-07 + d= 0,ls=0.0,diis 2 -31.9343311592 -3.44D-07 2.30D-05 1.45D-07 503.7 + 9.22D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343312760 -1.17D-07 1.43D-05 5.44D-08 504.6 + 3.67D-06 4.55D-08 + d= 0,ls=0.0,diis 4 -31.9343313549 -7.88D-08 3.55D-06 2.43D-09 505.5 + 8.25D-07 1.58D-09 + d= 0,ls=0.0,diis 5 -31.9343313586 -3.68D-09 1.09D-06 9.12D-11 506.4 + 2.06D-07 5.05D-11 + + + Total DFT energy = -31.934331358568 + One electron energy = -78.907495436285 + Coulomb energy = 35.364397438910 + Exchange-Corr. energy = -8.392894455865 + Nuclear repulsion energy = 20.001661094672 + + Numeric. integr. density = 15.000000677734 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.815621 2.666254 0.000006 -0.000199 -0.000103 + 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(+) wall time: 508.9 date: Mon Dec 22 15:55:48 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 509.0 + Time prior to 1st pass: 509.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343310897 -5.19D+01 7.04D-05 5.87D-07 510.0 + 4.98D-05 7.59D-07 + d= 0,ls=0.0,diis 2 -31.9343314796 -3.90D-07 3.20D-05 1.13D-07 510.9 + 8.27D-06 8.33D-08 + d= 0,ls=0.0,diis 3 -31.9343315352 -5.56D-08 1.89D-05 6.76D-08 511.8 + 4.22D-06 4.37D-08 + d= 0,ls=0.0,diis 4 -31.9343316425 -1.07D-07 4.41D-06 2.63D-09 512.6 + 8.50D-07 1.48D-09 + d= 0,ls=0.0,diis 5 -31.9343316470 -4.55D-09 6.53D-07 8.71D-11 513.5 + 1.31D-07 5.22D-11 + + + Total DFT energy = -31.934331647016 + One electron energy = -78.879847450403 + Coulomb energy = 35.350573792091 + Exchange-Corr. energy = -8.392328515905 + Nuclear repulsion energy = 19.987270527202 + + Numeric. integr. density = 15.000000765272 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.676254 0.000015 0.000090 0.000175 + 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(-) wall time: 516.0 date: Mon Dec 22 15:55:55 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 516.1 + Time prior to 1st pass: 516.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308344 -5.19D+01 7.08D-05 5.87D-07 517.1 + 4.98D-05 7.59D-07 + d= 0,ls=0.0,diis 2 -31.9343312254 -3.91D-07 3.21D-05 1.13D-07 517.9 + 8.25D-06 8.30D-08 + d= 0,ls=0.0,diis 3 -31.9343312805 -5.51D-08 1.89D-05 6.73D-08 518.8 + 4.22D-06 4.35D-08 + d= 0,ls=0.0,diis 4 -31.9343313875 -1.07D-07 4.38D-06 2.56D-09 519.7 + 8.51D-07 1.45D-09 + d= 0,ls=0.0,diis 5 -31.9343313919 -4.43D-09 6.60D-07 8.73D-11 520.5 + 1.32D-07 5.22D-11 + + + Total DFT energy = -31.934331391900 + One electron energy = -78.913608059840 + Coulomb energy = 35.367496648630 + Exchange-Corr. energy = -8.393004742789 + Nuclear repulsion energy = 20.004784762098 + + Numeric. integr. density = 15.000001035659 + + Total iterative time = 4.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.656254 -0.000012 -0.000099 -0.000190 + 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(+) wall time: 523.1 date: Mon Dec 22 15:56:02 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 523.2 + Time prior to 1st pass: 523.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343306386 -5.19D+01 4.21D-05 4.00D-07 524.2 + 2.72D-05 3.76D-07 + d= 0,ls=0.0,diis 2 -31.9343309003 -2.62D-07 2.31D-05 1.21D-07 525.0 + 7.34D-06 1.02D-07 + d= 0,ls=0.0,diis 3 -31.9343310040 -1.04D-07 1.48D-05 3.62D-08 525.9 + 2.57D-06 2.49D-08 + d= 0,ls=0.0,diis 4 -31.9343310555 -5.15D-08 5.02D-06 3.31D-09 526.8 + 6.94D-07 1.09D-09 + d= 0,ls=0.0,diis 5 -31.9343310623 -6.78D-09 6.99D-07 5.20D-11 527.7 + 1.02D-07 1.45D-11 + + + Total DFT energy = -31.934331062250 + One electron energy = -78.904608446101 + Coulomb energy = 35.363352912001 + Exchange-Corr. energy = -8.392866051044 + Nuclear repulsion energy = 19.999790522894 + + Numeric. integr. density = 15.000000844553 + + Total iterative time = 4.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000094 -0.000022 -0.000035 + 2 h -2.577710 0.305488 0.914158 0.000273 -0.000055 0.000053 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(-) wall time: 530.3 date: Mon Dec 22 15:56:09 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 530.4 + Time prior to 1st pass: 530.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343306615 -5.19D+01 4.19D-05 4.00D-07 531.3 + 2.71D-05 3.75D-07 + d= 0,ls=0.0,diis 2 -31.9343309219 -2.60D-07 2.28D-05 1.22D-07 532.2 + 7.36D-06 1.03D-07 + d= 0,ls=0.0,diis 3 -31.9343310269 -1.05D-07 1.45D-05 3.58D-08 533.1 + 2.56D-06 2.49D-08 + d= 0,ls=0.0,diis 4 -31.9343310776 -5.07D-08 4.97D-06 3.24D-09 534.0 + 6.88D-07 1.07D-09 + d= 0,ls=0.0,diis 5 -31.9343310843 -6.62D-09 7.01D-07 5.14D-11 534.9 + 1.01D-07 1.40D-11 + + + Total DFT energy = -31.934331084257 + One electron energy = -78.888848747689 + Coulomb energy = 35.354717780812 + Exchange-Corr. energy = -8.392466711914 + Nuclear repulsion energy = 19.992266594534 + + Numeric. integr. density = 15.000000959704 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000095 0.000012 0.000019 + 2 h -2.597710 0.305488 0.914158 -0.000269 0.000049 -0.000041 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(+) wall time: 537.5 date: Mon Dec 22 15:56:16 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 537.6 + Time prior to 1st pass: 537.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343306969 -5.19D+01 4.87D-05 4.01D-07 538.5 + 2.69D-05 3.28D-07 + d= 0,ls=0.0,diis 2 -31.9343309955 -2.99D-07 3.65D-05 9.17D-08 539.4 + 7.37D-06 5.39D-08 + d= 0,ls=0.0,diis 3 -31.9343310143 -1.88D-08 2.12D-05 6.83D-08 540.3 + 3.58D-06 4.10D-08 + d= 0,ls=0.0,diis 4 -31.9343311288 -1.15D-07 2.97D-06 1.95D-09 541.2 + 7.80D-07 1.38D-09 + d= 0,ls=0.0,diis 5 -31.9343311318 -2.97D-09 4.86D-07 6.78D-11 542.1 + 1.74D-07 5.22D-11 + + + Total DFT energy = -31.934331131776 + One electron energy = -78.897706895350 + Coulomb energy = 35.359412996364 + Exchange-Corr. energy = -8.392723869104 + Nuclear repulsion energy = 19.996686636314 + + Numeric. integr. density = 15.000001243112 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000040 -0.000059 -0.000024 + 2 h -2.587710 0.315488 0.914158 -0.000051 0.000263 -0.000051 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(-) wall time: 544.8 date: Mon Dec 22 15:56:24 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 544.9 + Time prior to 1st pass: 544.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343306310 -5.19D+01 4.85D-05 4.01D-07 545.8 + 2.69D-05 3.28D-07 + d= 0,ls=0.0,diis 2 -31.9343309293 -2.98D-07 3.67D-05 9.12D-08 546.7 + 7.37D-06 5.37D-08 + d= 0,ls=0.0,diis 3 -31.9343309472 -1.79D-08 2.13D-05 6.84D-08 547.6 + 3.59D-06 4.10D-08 + d= 0,ls=0.0,diis 4 -31.9343310621 -1.15D-07 2.96D-06 1.92D-09 548.5 + 7.76D-07 1.35D-09 + d= 0,ls=0.0,diis 5 -31.9343310650 -2.92D-09 4.85D-07 6.83D-11 549.4 + 1.74D-07 5.30D-11 + + + Total DFT energy = -31.934331064989 + One electron energy = -78.895755878926 + Coulomb energy = 35.358661924062 + Exchange-Corr. energy = -8.392610210678 + Nuclear repulsion energy = 19.995373100554 + + Numeric. integr. density = 15.000000518486 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000043 0.000050 0.000009 + 2 h -2.587710 0.295488 0.914158 0.000053 -0.000269 0.000060 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(+) wall time: 552.0 date: Mon Dec 22 15:56:31 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 552.0 + Time prior to 1st pass: 552.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343311234 -5.19D+01 4.97D-05 2.92D-07 553.0 + 2.35D-05 2.69D-07 + d= 0,ls=0.0,diis 2 -31.9343313513 -2.28D-07 3.45D-05 1.02D-07 553.9 + 8.15D-06 6.17D-08 + d= 0,ls=0.0,diis 3 -31.9343314121 -6.08D-08 2.06D-05 5.08D-08 554.8 + 3.79D-06 3.12D-08 + d= 0,ls=0.0,diis 4 -31.9343314942 -8.20D-08 3.12D-06 2.34D-09 555.7 + 6.44D-07 1.61D-09 + d= 0,ls=0.0,diis 5 -31.9343314979 -3.75D-09 4.34D-07 3.42D-11 556.6 + 1.32D-07 2.66D-11 + + + Total DFT energy = -31.934331497915 + One electron energy = -78.894344333001 + Coulomb energy = 35.357838352618 + Exchange-Corr. energy = -8.392580648937 + Nuclear repulsion energy = 19.994755131405 + + Numeric. integr. density = 15.000000983456 + + Total iterative time = 4.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000034 -0.000007 -0.000068 + 2 h -2.587710 0.305488 0.924158 0.000047 -0.000057 0.000181 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(-) wall time: 559.2 date: Mon Dec 22 15:56:38 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 559.3 + Time prior to 1st pass: 559.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343312284 -5.19D+01 4.97D-05 2.92D-07 560.3 + 2.35D-05 2.69D-07 + d= 0,ls=0.0,diis 2 -31.9343314568 -2.28D-07 3.47D-05 1.01D-07 561.2 + 8.16D-06 6.13D-08 + d= 0,ls=0.0,diis 3 -31.9343315166 -5.98D-08 2.08D-05 5.11D-08 562.1 + 3.79D-06 3.13D-08 + d= 0,ls=0.0,diis 4 -31.9343315993 -8.27D-08 3.13D-06 2.36D-09 563.0 + 6.45D-07 1.63D-09 + d= 0,ls=0.0,diis 5 -31.9343316031 -3.78D-09 4.41D-07 3.40D-11 563.9 + 1.32D-07 2.61D-11 + + + Total DFT energy = -31.934331603083 + One electron energy = -78.899095787765 + Coulomb energy = 35.360223703271 + Exchange-Corr. energy = -8.392752224628 + Nuclear repulsion energy = 19.997292706038 + + Numeric. integr. density = 15.000000817161 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000036 -0.000002 0.000053 + 2 h -2.587710 0.305488 0.904158 -0.000046 0.000054 -0.000170 + 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(+) wall time: 566.4 date: Mon Dec 22 15:56:45 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 566.5 + Time prior to 1st pass: 566.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343130115 -5.19D+01 4.87D-05 3.12D-06 567.5 + 4.96D-05 3.11D-06 + d= 0,ls=0.0,diis 2 -31.9343147849 -1.77D-06 1.47D-05 7.42D-07 568.4 + 1.38D-05 7.53D-07 + d= 0,ls=0.0,diis 3 -31.9343155311 -7.46D-07 5.21D-06 1.19D-08 569.3 + 3.55D-06 1.06D-08 + d= 0,ls=0.0,diis 4 -31.9343155437 -1.25D-08 2.85D-06 1.36D-09 570.1 + 6.32D-07 7.82D-10 + d= 0,ls=0.0,diis 5 -31.9343155457 -2.05D-09 1.12D-06 1.26D-10 571.0 + 2.09D-07 7.37D-11 + + + Total DFT energy = -31.934315545705 + One electron energy = -78.904366691710 + Coulomb energy = 35.362669704469 + Exchange-Corr. energy = -8.394096693580 + Nuclear repulsion energy = 20.001478135116 + + Numeric. integr. density = 15.000000929683 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000008 + 2 h -2.587710 0.305488 0.914158 -0.000001 0.000004 0.000007 + 3 h -1.525726 -6.014440 -1.184271 0.003402 -0.000459 0.000069 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(-) wall time: 573.6 date: Mon Dec 22 15:56:52 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 573.7 + Time prior to 1st pass: 573.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343132747 -5.19D+01 4.81D-05 3.04D-06 574.7 + 4.89D-05 3.04D-06 + d= 0,ls=0.0,diis 2 -31.9343150144 -1.74D-06 1.49D-05 7.24D-07 575.6 + 1.40D-05 7.35D-07 + d= 0,ls=0.0,diis 3 -31.9343157461 -7.32D-07 5.12D-06 1.14D-08 576.4 + 3.47D-06 1.01D-08 + d= 0,ls=0.0,diis 4 -31.9343157582 -1.20D-08 2.81D-06 1.32D-09 577.3 + 6.16D-07 7.56D-10 + d= 0,ls=0.0,diis 5 -31.9343157602 -1.99D-09 1.10D-06 1.21D-10 578.2 + 2.00D-07 7.09D-11 + + + Total DFT energy = -31.934315760177 + One electron energy = -78.889120263129 + Coulomb energy = 35.355414448816 + Exchange-Corr. energy = -8.391244184171 + Nuclear repulsion energy = 19.990634238306 + + Numeric. integr. density = 15.000000853092 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000002 -0.000005 -0.000007 + 2 h -2.587710 0.305488 0.914158 0.000003 -0.000009 0.000004 + 3 h -1.545726 -6.014440 -1.184271 -0.003311 0.000443 -0.000074 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(+) wall time: 580.7 date: Mon Dec 22 15:56:59 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 580.8 + Time prior to 1st pass: 580.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343315332 -5.19D+01 7.58D-05 2.65D-07 581.8 + 7.31D-05 2.70D-07 + d= 0,ls=0.0,diis 2 -31.9343316931 -1.60D-07 4.94D-06 1.31D-08 582.6 + 4.69D-06 1.34D-08 + d= 0,ls=0.0,diis 3 -31.9343317025 -9.32D-09 2.60D-06 3.07D-09 583.5 + 1.60D-06 2.85D-09 + + + Total DFT energy = -31.934331702451 + One electron energy = -78.901448078702 + Coulomb energy = 35.361333997569 + Exchange-Corr. energy = -8.392535031548 + Nuclear repulsion energy = 19.998317410230 + + Numeric. integr. density = 15.000000884251 + + Total iterative time = 2.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000007 + 2 h -2.587710 0.305488 0.914158 0.000000 -0.000004 0.000004 + 3 h -1.535726 -6.004440 -1.184271 -0.000461 0.000143 0.000012 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(-) wall time: 586.0 date: Mon Dec 22 15:57:05 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 586.1 + Time prior to 1st pass: 586.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343316184 -5.19D+01 7.62D-05 2.62D-07 587.1 + 7.35D-05 2.68D-07 + d= 0,ls=0.0,diis 2 -31.9343317770 -1.59D-07 4.82D-06 1.23D-08 588.0 + 4.56D-06 1.26D-08 + d= 0,ls=0.0,diis 3 -31.9343317856 -8.61D-09 2.57D-06 2.94D-09 588.9 + 1.59D-06 2.73D-09 + + + Total DFT energy = -31.934331785574 + One electron energy = -78.891982891505 + Coulomb energy = 35.356724493579 + Exchange-Corr. energy = -8.392789469887 + Nuclear repulsion energy = 19.993716082240 + + Numeric. integr. density = 15.000000900279 + + Total iterative time = 2.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000007 + 2 h -2.587710 0.305488 0.914158 0.000001 -0.000001 0.000006 + 3 h -1.535726 -6.024440 -1.184271 0.000428 -0.000128 -0.000020 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(+) wall time: 591.4 date: Mon Dec 22 15:57:10 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 591.5 + Time prior to 1st pass: 591.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322368 -5.19D+01 4.19D-05 2.19D-07 592.5 + 3.27D-05 2.21D-07 + d= 0,ls=0.0,diis 2 -31.9343323553 -1.18D-07 1.96D-06 2.88D-09 593.3 + 2.11D-06 3.12D-09 + d= 0,ls=0.0,diis 3 -31.9343323576 -2.33D-09 8.66D-07 7.55D-10 594.2 + 7.36D-07 7.57D-10 + + + Total DFT energy = -31.934332357594 + One electron energy = -78.898502897157 + Coulomb energy = 35.359870495493 + Exchange-Corr. energy = -8.392697042690 + Nuclear repulsion energy = 19.996997086761 + + Numeric. integr. density = 15.000000733619 + + Total iterative time = 2.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000007 + 2 h -2.587710 0.305488 0.914158 0.000000 -0.000003 0.000005 + 3 h -1.535726 -6.014440 -1.174271 0.000048 0.000020 0.000008 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(-) wall time: 596.8 date: Mon Dec 22 15:57:16 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 596.9 + Time prior to 1st pass: 596.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322506 -5.19D+01 4.20D-05 2.20D-07 597.9 + 3.28D-05 2.22D-07 + d= 0,ls=0.0,diis 2 -31.9343323699 -1.19D-07 2.01D-06 3.28D-09 598.8 + 2.17D-06 3.51D-09 + d= 0,ls=0.0,diis 3 -31.9343323725 -2.60D-09 8.75D-07 8.58D-10 599.6 + 7.48D-07 8.61D-10 + + + Total DFT energy = -31.934332372540 + One electron energy = -78.894904901360 + Coulomb energy = 35.358178460522 + Exchange-Corr. energy = -8.392627675686 + Nuclear repulsion energy = 19.995021743984 + + Numeric. integr. density = 15.000001050589 + + Total iterative time = 2.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000002 -0.000005 -0.000008 + 2 h -2.587710 0.305488 0.914158 0.000001 -0.000003 0.000006 + 3 h -1.535726 -6.014440 -1.194271 -0.000084 -0.000012 -0.000017 + 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(+) wall time: 602.3 date: Mon Dec 22 15:57:21 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 602.4 + Time prior to 1st pass: 602.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343304732 -5.19D+01 4.54D-05 4.07D-07 603.4 + 2.79D-05 3.80D-07 + d= 0,ls=0.0,diis 2 -31.9343307504 -2.77D-07 2.57D-05 1.02D-07 604.2 + 6.98D-06 7.79D-08 + d= 0,ls=0.0,diis 3 -31.9343308161 -6.56D-08 1.65D-05 4.67D-08 605.1 + 2.80D-06 2.92D-08 + d= 0,ls=0.0,diis 4 -31.9343308879 -7.18D-08 4.77D-06 2.85D-09 606.0 + 6.54D-07 9.67D-10 + d= 0,ls=0.0,diis 5 -31.9343308937 -5.86D-09 8.86D-07 6.99D-11 606.9 + 9.65D-08 1.31D-11 + + + Total DFT energy = -31.934330893733 + One electron energy = -78.889509066787 + Coulomb energy = 35.355032949072 + Exchange-Corr. energy = -8.392492777301 + Nuclear repulsion energy = 19.992638001283 + + Numeric. integr. density = 15.000001056279 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000077 0.000019 0.000013 + 2 h -2.587710 0.305488 0.914158 -0.000058 0.000027 -0.000010 + 3 h -1.535726 -6.014440 -1.184271 -0.000005 -0.000000 -0.000005 + 4 h 2.561068 -0.400109 1.018352 0.000304 0.000044 -0.000054 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(-) wall time: 609.4 date: Mon Dec 22 15:57:28 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 609.5 + Time prior to 1st pass: 609.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343305180 -5.19D+01 4.56D-05 4.08D-07 610.5 + 2.80D-05 3.81D-07 + d= 0,ls=0.0,diis 2 -31.9343307962 -2.78D-07 2.59D-05 1.02D-07 611.4 + 6.97D-06 7.76D-08 + d= 0,ls=0.0,diis 3 -31.9343308612 -6.51D-08 1.67D-05 4.71D-08 612.3 + 2.81D-06 2.92D-08 + d= 0,ls=0.0,diis 4 -31.9343309340 -7.27D-08 4.81D-06 2.91D-09 613.2 + 6.61D-07 9.78D-10 + d= 0,ls=0.0,diis 5 -31.9343309400 -5.98D-09 8.84D-07 7.03D-11 614.0 + 9.67D-08 1.33D-11 + + + Total DFT energy = -31.934330939951 + One electron energy = -78.903956260811 + Coulomb energy = 35.363042922516 + Exchange-Corr. energy = -8.392840604385 + Nuclear repulsion energy = 19.999423002729 + + Numeric. integr. density = 15.000000746388 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000080 -0.000029 -0.000029 + 2 h -2.587710 0.305488 0.914158 0.000060 -0.000032 0.000021 + 3 h -1.535726 -6.014440 -1.184271 -0.000008 0.000005 -0.000003 + 4 h 2.541068 -0.400109 1.018352 -0.000301 -0.000045 0.000057 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 4 xyz: 2(+) wall time: 616.7 date: Mon Dec 22 15:57:35 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 616.7 + Time prior to 1st pass: 616.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308104 -5.19D+01 4.52D-05 3.93D-07 617.7 + 2.60D-05 3.22D-07 + d= 0,ls=0.0,diis 2 -31.9343310936 -2.83D-07 3.34D-05 1.08D-07 618.6 + 7.60D-06 7.54D-08 + d= 0,ls=0.0,diis 3 -31.9343311567 -6.31D-08 1.94D-05 5.31D-08 619.5 + 3.35D-06 3.53D-08 + d= 0,ls=0.0,diis 4 -31.9343312407 -8.40D-08 3.74D-06 3.00D-09 620.4 + 8.79D-07 2.02D-09 + d= 0,ls=0.0,diis 5 -31.9343312454 -4.68D-09 3.79D-07 4.14D-11 621.3 + 1.55D-07 3.26D-11 + + + Total DFT energy = -31.934331245427 + One electron energy = -78.899774734192 + Coulomb energy = 35.360549493220 + Exchange-Corr. energy = -8.392773913267 + Nuclear repulsion energy = 19.997667908814 + + Numeric. integr. density = 15.000001210934 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000050 -0.000077 -0.000029 + 2 h -2.587710 0.305488 0.914158 -0.000005 0.000020 -0.000008 + 3 h -1.535726 -6.014440 -1.184271 -0.000004 -0.000001 -0.000006 + 4 h 2.551068 -0.390109 1.018352 0.000047 0.000239 -0.000039 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 4 xyz: 2(-) wall time: 623.8 date: Mon Dec 22 15:57:43 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 623.8 + Time prior to 1st pass: 623.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343307882 -5.19D+01 4.49D-05 3.92D-07 624.8 + 2.60D-05 3.22D-07 + d= 0,ls=0.0,diis 2 -31.9343310704 -2.82D-07 3.34D-05 1.08D-07 625.7 + 7.61D-06 7.55D-08 + d= 0,ls=0.0,diis 3 -31.9343311334 -6.30D-08 1.94D-05 5.30D-08 626.6 + 3.35D-06 3.54D-08 + d= 0,ls=0.0,diis 4 -31.9343312174 -8.40D-08 3.73D-06 2.95D-09 627.5 + 8.75D-07 1.98D-09 + d= 0,ls=0.0,diis 5 -31.9343312220 -4.61D-09 3.83D-07 4.14D-11 628.4 + 1.55D-07 3.28D-11 + + + Total DFT energy = -31.934331221981 + One electron energy = -78.893681110744 + Coulomb energy = 35.357521085723 + Exchange-Corr. energy = -8.392559660126 + Nuclear repulsion energy = 19.994388463165 + + Numeric. integr. density = 15.000000552167 + + Total iterative time = 4.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000047 0.000068 0.000013 + 2 h -2.587710 0.305488 0.914158 0.000007 -0.000025 0.000019 + 3 h -1.535726 -6.014440 -1.184271 -0.000009 0.000006 -0.000002 + 4 h 2.551068 -0.410109 1.018352 -0.000042 -0.000239 0.000041 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 4 xyz: 3(+) wall time: 631.0 date: Mon Dec 22 15:57:50 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 631.1 + Time prior to 1st pass: 631.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343311801 -5.19D+01 4.99D-05 2.93D-07 632.0 + 2.37D-05 2.70D-07 + d= 0,ls=0.0,diis 2 -31.9343314074 -2.27D-07 3.39D-05 1.05D-07 632.9 + 8.18D-06 6.51D-08 + d= 0,ls=0.0,diis 3 -31.9343314754 -6.81D-08 2.03D-05 4.85D-08 633.8 + 3.75D-06 3.02D-08 + d= 0,ls=0.0,diis 4 -31.9343315529 -7.75D-08 3.28D-06 2.50D-09 634.7 + 6.64D-07 1.71D-09 + d= 0,ls=0.0,diis 5 -31.9343315570 -4.03D-09 4.44D-07 3.29D-11 635.6 + 1.31D-07 2.52D-11 + + + Total DFT energy = -31.934331556952 + One electron energy = -78.894037203752 + Coulomb energy = 35.357669055954 + Exchange-Corr. energy = -8.392573068245 + Nuclear repulsion energy = 19.994609659091 + + Numeric. integr. density = 15.000000983250 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000033 -0.000015 -0.000066 + 2 h -2.587710 0.305488 0.914158 0.000009 -0.000018 0.000024 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000001 -0.000004 + 4 h 2.551068 -0.400109 1.028352 -0.000052 -0.000039 0.000173 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 4 xyz: 3(-) wall time: 638.1 date: Mon Dec 22 15:57:57 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 638.2 + Time prior to 1st pass: 638.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343312082 -5.19D+01 5.00D-05 2.93D-07 639.2 + 2.37D-05 2.70D-07 + d= 0,ls=0.0,diis 2 -31.9343314359 -2.28D-07 3.41D-05 1.04D-07 640.1 + 8.18D-06 6.47D-08 + d= 0,ls=0.0,diis 3 -31.9343315030 -6.70D-08 2.04D-05 4.89D-08 641.0 + 3.75D-06 3.03D-08 + d= 0,ls=0.0,diis 4 -31.9343315812 -7.82D-08 3.29D-06 2.52D-09 642.0 + 6.64D-07 1.72D-09 + d= 0,ls=0.0,diis 5 -31.9343315852 -4.07D-09 4.51D-07 3.26D-11 642.9 + 1.30D-07 2.48D-11 + + + Total DFT energy = -31.934331585241 + One electron energy = -78.899401805563 + Coulomb energy = 35.360392268689 + Exchange-Corr. energy = -8.392759704956 + Nuclear repulsion energy = 19.997437656589 + + Numeric. integr. density = 15.000000816637 + + Total iterative time = 4.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000030 0.000006 0.000051 + 2 h -2.587710 0.305488 0.914158 -0.000007 0.000013 -0.000013 + 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000004 -0.000004 + 4 h 2.551068 -0.400109 1.008352 0.000058 0.000040 -0.000170 + 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(+) wall time: 645.4 date: Mon Dec 22 15:58:04 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 645.5 + Time prior to 1st pass: 645.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25920906 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343327658 -5.19D+01 4.03D-05 1.91D-07 646.6 + 1.47D-05 1.80D-07 + d= 0,ls=0.0,diis 2 -31.9343328890 -1.23D-07 1.90D-05 6.44D-08 647.5 + 5.03D-06 4.70D-08 + d= 0,ls=0.0,diis 3 -31.9343329521 -6.31D-08 9.77D-06 1.68D-08 648.4 + 2.18D-06 1.07D-08 + d= 0,ls=0.0,diis 4 -31.9343329783 -2.61D-08 3.39D-06 1.32D-09 649.3 + 5.09D-07 5.19D-10 + d= 0,ls=0.0,diis 5 -31.9343329808 -2.50D-09 5.06D-07 5.10D-11 650.3 + 1.11D-07 2.46D-11 + + + Total DFT energy = -31.934332980763 + One electron energy = -78.882828941985 + Coulomb energy = 35.352154800248 + Exchange-Corr. energy = -8.392456549000 + Nuclear repulsion energy = 19.988797709975 + + Numeric. integr. density = 15.000000754106 + + Total iterative time = 4.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000030 -0.000012 0.000028 + 2 h -2.587710 0.305488 0.914158 -0.000002 -0.000007 0.000010 + 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 -0.000050 -0.000035 0.000040 + 5 li 3.993335 1.852779 -1.283642 0.000099 0.000057 -0.000080 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(-) wall time: 652.9 date: Mon Dec 22 15:58:12 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 652.9 + Time prior to 1st pass: 653.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343316641 -5.19D+01 4.10D-05 1.86D-07 653.9 + 1.47D-05 1.80D-07 + d= 0,ls=0.0,diis 2 -31.9343317861 -1.22D-07 1.92D-05 6.43D-08 654.8 + 4.99D-06 4.67D-08 + d= 0,ls=0.0,diis 3 -31.9343318505 -6.44D-08 9.58D-06 1.65D-08 655.7 + 2.15D-06 1.05D-08 + d= 0,ls=0.0,diis 4 -31.9343318762 -2.57D-08 3.37D-06 1.27D-09 656.6 + 5.03D-07 4.97D-10 + d= 0,ls=0.0,diis 5 -31.9343318786 -2.42D-09 4.98D-07 4.89D-11 657.5 + 1.11D-07 2.39D-11 + + + Total DFT energy = -31.934331878595 + One electron energy = -78.910640316996 + Coulomb energy = 35.365926202754 + Exchange-Corr. energy = -8.392881113852 + Nuclear repulsion energy = 20.003263349498 + + Numeric. integr. density = 15.000001042932 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000033 0.000004 -0.000043 + 2 h -2.587710 0.305488 0.914158 0.000004 0.000002 0.000000 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000056 0.000034 -0.000038 + 5 li 3.973335 1.852779 -1.283642 -0.000107 -0.000059 0.000099 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(+) wall time: 660.0 date: Mon Dec 22 15:58:19 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 660.1 + Time prior to 1st pass: 660.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343316398 -5.19D+01 3.17D-05 2.15D-07 661.1 + 2.19D-05 2.21D-07 + d= 0,ls=0.0,diis 2 -31.9343317619 -1.22D-07 1.85D-05 7.51D-08 662.0 + 6.10D-06 6.47D-08 + d= 0,ls=0.0,diis 3 -31.9343318280 -6.61D-08 1.00D-05 1.91D-08 662.9 + 2.39D-06 1.45D-08 + d= 0,ls=0.0,diis 4 -31.9343318536 -2.57D-08 3.28D-06 1.78D-09 663.8 + 5.44D-07 8.51D-10 + d= 0,ls=0.0,diis 5 -31.9343318568 -3.11D-09 3.75D-07 2.32D-11 664.7 + 9.68D-08 1.59D-11 + + + Total DFT energy = -31.934331856757 + One electron energy = -78.889831405237 + Coulomb energy = 35.355634452756 + Exchange-Corr. energy = -8.392525155102 + Nuclear repulsion energy = 19.992390250826 + + Numeric. integr. density = 15.000000669523 + + Total iterative time = 4.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000005 0.000001 -0.000015 + 2 h -2.587710 0.305488 0.914158 0.000007 -0.000007 0.000018 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000003 -0.000004 + 4 h 2.551068 -0.400109 1.018352 -0.000049 -0.000104 0.000078 + 5 li 3.983335 1.862779 -1.283642 0.000054 0.000107 -0.000069 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(-) wall time: 667.3 date: Mon Dec 22 15:58:26 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 667.4 + Time prior to 1st pass: 667.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343317081 -5.19D+01 3.18D-05 2.15D-07 668.4 + 2.20D-05 2.21D-07 + d= 0,ls=0.0,diis 2 -31.9343318307 -1.23D-07 1.85D-05 7.51D-08 669.3 + 6.09D-06 6.46D-08 + d= 0,ls=0.0,diis 3 -31.9343318966 -6.59D-08 1.02D-05 1.92D-08 670.2 + 2.39D-06 1.45D-08 + d= 0,ls=0.0,diis 4 -31.9343319224 -2.58D-08 3.32D-06 1.84D-09 671.1 + 5.50D-07 8.74D-10 + d= 0,ls=0.0,diis 5 -31.9343319256 -3.21D-09 3.73D-07 2.32D-11 672.0 + 9.62D-08 1.59D-11 + + + Total DFT energy = -31.934331925598 + One electron energy = -78.903615961970 + Coulomb energy = 35.362431923349 + Exchange-Corr. energy = -8.392808063416 + Nuclear repulsion energy = 19.999660176439 + + Numeric. integr. density = 15.000001122528 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000003 -0.000010 0.000000 + 2 h -2.587710 0.305488 0.914158 -0.000006 0.000002 -0.000008 + 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000056 0.000103 -0.000076 + 5 li 3.983335 1.842779 -1.283642 -0.000064 -0.000109 0.000088 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(+) wall time: 674.5 date: Mon Dec 22 15:58:33 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 674.6 + Time prior to 1st pass: 674.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343315075 -5.19D+01 4.77D-05 2.32D-07 675.6 + 2.11D-05 2.43D-07 + d= 0,ls=0.0,diis 2 -31.9343316244 -1.17D-07 2.55D-05 9.65D-08 676.5 + 6.91D-06 7.19D-08 + d= 0,ls=0.0,diis 3 -31.9343317058 -8.14D-08 1.52D-05 2.75D-08 677.3 + 2.87D-06 1.84D-08 + d= 0,ls=0.0,diis 4 -31.9343317473 -4.15D-08 3.71D-06 2.49D-09 678.2 + 6.93D-07 1.33D-09 + d= 0,ls=0.0,diis 5 -31.9343317517 -4.41D-09 4.48D-07 3.38D-11 679.1 + 1.18D-07 2.67D-11 + + + Total DFT energy = -31.934331751703 + One electron energy = -78.905252675206 + Coulomb energy = 35.363296986735 + Exchange-Corr. energy = -8.392864969219 + Nuclear repulsion energy = 20.000488905987 + + Numeric. integr. density = 15.000000988212 + + Total iterative time = 4.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000044 -0.000011 -0.000035 + 2 h -2.587710 0.305488 0.914158 -0.000004 0.000011 0.000015 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000058 0.000077 -0.000093 + 5 li 3.983335 1.852779 -1.273642 -0.000095 -0.000079 0.000138 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(-) wall time: 681.6 date: Mon Dec 22 15:58:40 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 681.6 + Time prior to 1st pass: 681.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343315842 -5.19D+01 4.77D-05 2.31D-07 682.6 + 2.11D-05 2.43D-07 + d= 0,ls=0.0,diis 2 -31.9343317008 -1.17D-07 2.54D-05 9.65D-08 683.5 + 6.90D-06 7.18D-08 + d= 0,ls=0.0,diis 3 -31.9343317825 -8.17D-08 1.50D-05 2.73D-08 684.4 + 2.87D-06 1.84D-08 + d= 0,ls=0.0,diis 4 -31.9343318237 -4.12D-08 3.65D-06 2.43D-09 685.3 + 6.90D-07 1.31D-09 + d= 0,ls=0.0,diis 5 -31.9343318280 -4.30D-09 4.56D-07 3.40D-11 686.2 + 1.18D-07 2.68D-11 + + + Total DFT energy = -31.934331827960 + One electron energy = -78.888199542383 + Coulomb energy = 35.354771933643 + Exchange-Corr. energy = -8.392468518288 + Nuclear repulsion energy = 19.991564299068 + + Numeric. integr. density = 15.000000812462 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000041 0.000003 0.000020 + 2 h -2.587710 0.305488 0.914158 0.000005 -0.000016 -0.000004 + 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000003 -0.000004 + 4 h 2.551068 -0.400109 1.018352 -0.000051 -0.000077 0.000096 + 5 li 3.983335 1.852779 -1.293642 0.000085 0.000077 -0.000119 + 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(+) wall time: 688.8 date: Mon Dec 22 15:58:48 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 688.9 + Time prior to 1st pass: 688.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308165 -5.19D+01 5.94D-05 6.69D-07 689.8 + 4.76D-05 6.46D-07 + d= 0,ls=0.0,diis 2 -31.9343312107 -3.94D-07 3.21D-05 1.62D-07 690.7 + 9.55D-06 1.34D-07 + d= 0,ls=0.0,diis 3 -31.9343313062 -9.55D-08 2.14D-05 8.22D-08 691.6 + 3.87D-06 5.21D-08 + d= 0,ls=0.0,diis 4 -31.9343314333 -1.27D-07 5.62D-06 3.73D-09 692.5 + 8.25D-07 1.11D-09 + d= 0,ls=0.0,diis 5 -31.9343314411 -7.79D-09 1.06D-06 1.18D-10 693.4 + 2.43D-07 2.49D-11 + + + Total DFT energy = -31.934331441127 + One electron energy = -78.898425095989 + Coulomb energy = 35.359907278839 + Exchange-Corr. energy = -8.392705777003 + Nuclear repulsion energy = 19.996892153025 + + Numeric. integr. density = 15.000000834333 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000016 -0.000015 -0.000014 + 2 h -2.587710 0.305488 0.914158 -0.000080 0.000051 0.000018 + 3 h -1.535726 -6.014440 -1.184271 -0.000013 -0.000019 -0.000013 + 4 h 2.551068 -0.400109 1.018352 -0.000104 -0.000054 -0.000020 + 5 li 3.983335 1.852779 -1.283642 -0.000015 -0.000019 0.000010 + 6 li -0.315319 -2.397065 0.195592 0.000197 0.000022 0.000016 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(-) wall time: 695.9 date: Mon Dec 22 15:58:55 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 696.0 + Time prior to 1st pass: 696.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343308392 -5.19D+01 5.94D-05 6.68D-07 697.0 + 4.76D-05 6.45D-07 + d= 0,ls=0.0,diis 2 -31.9343312329 -3.94D-07 3.21D-05 1.62D-07 697.9 + 9.55D-06 1.34D-07 + d= 0,ls=0.0,diis 3 -31.9343313281 -9.52D-08 2.14D-05 8.23D-08 698.8 + 3.87D-06 5.21D-08 + d= 0,ls=0.0,diis 4 -31.9343314554 -1.27D-07 5.61D-06 3.72D-09 699.7 + 8.24D-07 1.10D-09 + d= 0,ls=0.0,diis 5 -31.9343314631 -7.76D-09 1.06D-06 1.18D-10 700.5 + 2.44D-07 2.52D-11 + + + Total DFT energy = -31.934331463133 + One electron energy = -78.895014976580 + Coulomb energy = 35.358155719298 + Exchange-Corr. energy = -8.392627430217 + Nuclear repulsion energy = 19.995155224366 + + Numeric. integr. density = 15.000000954088 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000013 0.000007 -0.000000 + 2 h -2.587710 0.305488 0.914158 0.000082 -0.000057 -0.000007 + 3 h -1.535726 -6.014440 -1.184271 -0.000000 0.000024 0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000108 0.000052 0.000022 + 5 li 3.983335 1.852779 -1.283642 0.000007 0.000019 0.000008 + 6 li -0.335319 -2.397065 0.195592 -0.000194 -0.000015 -0.000020 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(+) wall time: 703.1 date: Mon Dec 22 15:59:02 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 703.2 + Time prior to 1st pass: 703.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343297524 -5.19D+01 7.61D-05 8.52D-07 704.2 + 6.00D-05 9.47D-07 + d= 0,ls=0.0,diis 2 -31.9343304320 -6.80D-07 2.19D-05 1.88D-07 705.0 + 1.18D-05 1.66D-07 + d= 0,ls=0.0,diis 3 -31.9343305850 -1.53D-07 1.55D-05 6.75D-08 705.9 + 4.83D-06 5.26D-08 + d= 0,ls=0.0,diis 4 -31.9343306791 -9.41D-08 6.13D-06 3.01D-09 706.8 + 9.21D-07 1.48D-09 + d= 0,ls=0.0,diis 5 -31.9343306839 -4.88D-09 1.25D-06 3.48D-10 707.6 + 2.89D-07 2.06D-10 + + + Total DFT energy = -31.934330683933 + One electron energy = -78.909333060106 + Coulomb energy = 35.365510166311 + Exchange-Corr. energy = -8.392962141882 + Nuclear repulsion energy = 20.002454351743 + + Numeric. integr. density = 15.000000472801 + + Total iterative time = 4.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000010 -0.000079 -0.000060 + 2 h -2.587710 0.305488 0.914158 0.000040 -0.000107 -0.000021 + 3 h -1.535726 -6.014440 -1.184271 -0.000005 -0.000035 -0.000016 + 4 h 2.551068 -0.400109 1.018352 -0.000034 -0.000079 -0.000021 + 5 li 3.983335 1.852779 -1.283642 -0.000014 -0.000003 0.000013 + 6 li -0.325319 -2.387065 0.195592 0.000020 0.000350 0.000117 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(-) wall time: 710.2 date: Mon Dec 22 15:59:09 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 710.2 + Time prior to 1st pass: 710.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343297733 -5.19D+01 7.58D-05 8.52D-07 711.2 + 5.99D-05 9.47D-07 + d= 0,ls=0.0,diis 2 -31.9343304506 -6.77D-07 2.19D-05 1.89D-07 712.1 + 1.18D-05 1.66D-07 + d= 0,ls=0.0,diis 3 -31.9343306036 -1.53D-07 1.55D-05 6.79D-08 713.0 + 4.85D-06 5.30D-08 + d= 0,ls=0.0,diis 4 -31.9343306984 -9.47D-08 6.14D-06 3.05D-09 713.9 + 9.21D-07 1.50D-09 + d= 0,ls=0.0,diis 5 -31.9343307033 -4.95D-09 1.25D-06 3.52D-10 714.9 + 2.88D-07 2.09D-10 + + + Total DFT energy = -31.934330703326 + One electron energy = -78.884178847849 + Coulomb energy = 35.352587503102 + Exchange-Corr. energy = -8.392372359956 + Nuclear repulsion energy = 19.989633001376 + + Numeric. integr. density = 15.000001295638 + + Total iterative time = 4.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000013 0.000070 0.000045 + 2 h -2.587710 0.305488 0.914158 -0.000037 0.000101 0.000031 + 3 h -1.535726 -6.014440 -1.184271 -0.000009 0.000040 0.000008 + 4 h 2.551068 -0.400109 1.018352 0.000039 0.000078 0.000024 + 5 li 3.983335 1.852779 -1.283642 0.000006 0.000002 0.000005 + 6 li -0.325319 -2.407065 0.195592 -0.000018 -0.000345 -0.000121 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(+) wall time: 717.5 date: Mon Dec 22 15:59:16 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 717.5 + Time prior to 1st pass: 717.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343312975 -5.19D+01 6.24D-05 4.52D-07 718.5 + 4.34D-05 5.10D-07 + d= 0,ls=0.0,diis 2 -31.9343316463 -3.49D-07 4.10D-05 1.11D-07 719.4 + 9.85D-06 6.82D-08 + d= 0,ls=0.0,diis 3 -31.9343316556 -9.24D-09 2.63D-05 9.71D-08 720.3 + 4.78D-06 5.75D-08 + d= 0,ls=0.0,diis 4 -31.9343318178 -1.62D-07 2.73D-06 1.51D-09 721.2 + 5.29D-07 1.09D-09 + d= 0,ls=0.0,diis 5 -31.9343318200 -2.26D-09 4.34D-07 4.54D-11 722.1 + 1.40D-07 3.91D-11 + + + Total DFT energy = -31.934331820034 + One electron energy = -78.897723674202 + Coulomb energy = 35.359646510611 + Exchange-Corr. energy = -8.392745915767 + Nuclear repulsion energy = 19.996491259325 + + Numeric. integr. density = 15.000001005742 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000009 -0.000084 -0.000013 + 2 h -2.587710 0.305488 0.914158 0.000007 -0.000016 -0.000039 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 -0.000011 -0.000011 + 4 h 2.551068 -0.400109 1.018352 -0.000009 -0.000014 -0.000044 + 5 li 3.983335 1.852779 -1.283642 0.000004 0.000005 0.000007 + 6 li -0.325319 -2.397065 0.205592 0.000019 0.000121 0.000113 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(-) wall time: 724.6 date: Mon Dec 22 15:59:23 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 724.6 + Time prior to 1st pass: 724.7 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343313673 -5.19D+01 6.27D-05 4.52D-07 725.6 + 4.35D-05 5.10D-07 + d= 0,ls=0.0,diis 2 -31.9343317141 -3.47D-07 4.12D-05 1.13D-07 726.5 + 9.86D-06 6.92D-08 + d= 0,ls=0.0,diis 3 -31.9343317243 -1.02D-08 2.64D-05 9.84D-08 727.4 + 4.77D-06 5.83D-08 + d= 0,ls=0.0,diis 4 -31.9343318886 -1.64D-07 2.76D-06 1.52D-09 728.3 + 5.35D-07 1.11D-09 + d= 0,ls=0.0,diis 5 -31.9343318908 -2.29D-09 4.27D-07 4.63D-11 729.2 + 1.43D-07 4.02D-11 + + + Total DFT energy = -31.934331890845 + One electron energy = -78.895683310733 + Coulomb energy = 35.358398307679 + Exchange-Corr. energy = -8.392585589821 + Nuclear repulsion energy = 19.995538702030 + + Numeric. integr. density = 15.000000779132 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000012 0.000075 -0.000001 + 2 h -2.587710 0.305488 0.914158 -0.000005 0.000011 0.000050 + 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000016 0.000003 + 4 h 2.551068 -0.400109 1.018352 0.000015 0.000013 0.000047 + 5 li 3.983335 1.852779 -1.283642 -0.000013 -0.000006 0.000011 + 6 li -0.325319 -2.397065 0.185592 -0.000017 -0.000117 -0.000117 + 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(+) wall time: 731.8 date: Mon Dec 22 15:59:31 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 731.9 + Time prior to 1st pass: 731.9 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343319136 -5.19D+01 4.35D-05 1.52D-07 732.9 + 1.35D-05 1.42D-07 + d= 0,ls=0.0,diis 2 -31.9343320367 -1.23D-07 2.08D-05 4.09D-08 733.8 + 3.77D-06 2.74D-08 + d= 0,ls=0.0,diis 3 -31.9343320716 -3.49D-08 1.02D-05 1.55D-08 734.6 + 1.97D-06 8.89D-09 + d= 0,ls=0.0,diis 4 -31.9343320976 -2.60D-08 3.06D-06 1.19D-09 735.5 + 5.28D-07 5.91D-10 + d= 0,ls=0.0,diis 5 -31.9343320997 -2.09D-09 4.52D-07 3.92D-11 736.4 + 1.04D-07 2.00D-11 + + + Total DFT energy = -31.934332099723 + One electron energy = -78.907917372849 + Coulomb energy = 35.364583747804 + Exchange-Corr. energy = -8.392827492295 + Nuclear repulsion energy = 20.001829017617 + + Numeric. integr. density = 15.000000971979 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000024 0.000013 -0.000044 + 2 h -2.587710 0.305488 0.914158 -0.000031 0.000008 -0.000009 + 3 h -1.535726 -6.014440 -1.184271 -0.000005 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 -0.000001 0.000003 -0.000000 + 5 li 3.983335 1.852779 -1.283642 -0.000009 0.000002 0.000006 + 6 li -0.325319 -2.397065 0.195592 -0.000001 0.000013 -0.000009 + 7 li -3.257818 2.848280 -1.430991 0.000066 -0.000041 0.000065 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(-) wall time: 739.0 date: Mon Dec 22 15:59:38 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 739.1 + Time prior to 1st pass: 739.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25920906 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343329232 -5.19D+01 4.30D-05 1.58D-07 740.1 + 1.35D-05 1.42D-07 + d= 0,ls=0.0,diis 2 -31.9343330470 -1.24D-07 2.07D-05 4.14D-08 741.0 + 3.81D-06 2.78D-08 + d= 0,ls=0.0,diis 3 -31.9343330813 -3.43D-08 1.04D-05 1.58D-08 741.9 + 2.00D-06 9.10D-09 + d= 0,ls=0.0,diis 4 -31.9343331077 -2.64D-08 3.06D-06 1.23D-09 742.8 + 5.31D-07 6.09D-10 + d= 0,ls=0.0,diis 5 -31.9343331098 -2.16D-09 4.57D-07 4.03D-11 743.7 + 1.04D-07 2.04D-11 + + + Total DFT energy = -31.934333109833 + One electron energy = -78.885537596161 + Coulomb energy = 35.353489876841 + Exchange-Corr. energy = -8.392509833028 + Nuclear repulsion energy = 19.990224442515 + + Numeric. integr. density = 15.000000831661 + + Total iterative time = 4.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000026 -0.000021 0.000029 + 2 h -2.587710 0.305488 0.914158 0.000033 -0.000014 0.000020 + 3 h -1.535726 -6.014440 -1.184271 -0.000008 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000007 -0.000004 0.000003 + 5 li 3.983335 1.852779 -1.283642 0.000001 -0.000003 0.000013 + 6 li -0.325319 -2.397065 0.195592 0.000004 -0.000007 0.000005 + 7 li -3.277818 2.848280 -1.430991 -0.000070 0.000047 -0.000062 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(+) wall time: 746.3 date: Mon Dec 22 15:59:45 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 746.4 + Time prior to 1st pass: 746.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343314353 -5.19D+01 2.86D-05 2.43D-07 747.4 + 2.23D-05 2.53D-07 + d= 0,ls=0.0,diis 2 -31.9343315571 -1.22D-07 1.67D-05 9.41D-08 748.2 + 6.71D-06 8.07D-08 + d= 0,ls=0.0,diis 3 -31.9343316463 -8.92D-08 9.51D-06 1.94D-08 749.1 + 2.45D-06 1.49D-08 + d= 0,ls=0.0,diis 4 -31.9343316720 -2.57D-08 3.38D-06 1.75D-09 750.0 + 4.93D-07 7.09D-10 + d= 0,ls=0.0,diis 5 -31.9343316753 -3.23D-09 4.81D-07 2.81D-11 750.8 + 1.04D-07 1.62D-11 + + + Total DFT energy = -31.934331675269 + One electron energy = -78.886395156271 + Coulomb energy = 35.353933305334 + Exchange-Corr. energy = -8.392474221249 + Nuclear repulsion energy = 19.990604396916 + + Numeric. integr. density = 15.000000629656 + + Total iterative time = 4.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000006 -0.000003 -0.000005 + 2 h -2.587710 0.305488 0.914158 0.000030 -0.000123 0.000091 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 -0.000004 -0.000004 0.000015 + 5 li 3.983335 1.852779 -1.283642 -0.000006 -0.000004 -0.000001 + 6 li -0.325319 -2.397065 0.195592 0.000020 -0.000008 0.000006 + 7 li -3.267818 2.858280 -1.430991 -0.000046 0.000139 -0.000099 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(-) wall time: 753.3 date: Mon Dec 22 15:59:52 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 753.4 + Time prior to 1st pass: 753.4 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343315775 -5.19D+01 2.88D-05 2.43D-07 754.4 + 2.24D-05 2.54D-07 + d= 0,ls=0.0,diis 2 -31.9343316998 -1.22D-07 1.68D-05 9.44D-08 755.3 + 6.71D-06 8.09D-08 + d= 0,ls=0.0,diis 3 -31.9343317890 -8.92D-08 9.66D-06 1.95D-08 756.2 + 2.45D-06 1.49D-08 + d= 0,ls=0.0,diis 4 -31.9343318149 -2.58D-08 3.42D-06 1.81D-09 757.0 + 5.02D-07 7.33D-10 + d= 0,ls=0.0,diis 5 -31.9343318182 -3.34D-09 4.82D-07 2.80D-11 757.9 + 1.03D-07 1.63D-11 + + + Total DFT energy = -31.934331818212 + One electron energy = -78.907064309485 + Coulomb energy = 35.364139339887 + Exchange-Corr. energy = -8.392859304275 + Nuclear repulsion energy = 20.001452455661 + + Numeric. integr. density = 15.000001154803 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000003 -0.000006 -0.000010 + 2 h -2.587710 0.305488 0.914158 -0.000029 0.000120 -0.000082 + 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000003 -0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000010 0.000003 -0.000012 + 5 li 3.983335 1.852779 -1.283642 -0.000003 0.000003 0.000019 + 6 li -0.325319 -2.397065 0.195592 -0.000018 0.000013 -0.000010 + 7 li -3.267818 2.838280 -1.430991 0.000043 -0.000134 0.000103 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(+) wall time: 760.5 date: Mon Dec 22 15:59:59 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 760.6 + Time prior to 1st pass: 760.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343315452 -5.19D+01 4.74D-05 2.37D-07 761.6 + 2.15D-05 2.48D-07 + d= 0,ls=0.0,diis 2 -31.9343316610 -1.16D-07 2.60D-05 1.01D-07 762.5 + 7.00D-06 7.49D-08 + d= 0,ls=0.0,diis 3 -31.9343317475 -8.65D-08 1.53D-05 2.79D-08 763.4 + 2.90D-06 1.87D-08 + d= 0,ls=0.0,diis 4 -31.9343317897 -4.23D-08 3.77D-06 2.57D-09 764.3 + 7.05D-07 1.37D-09 + d= 0,ls=0.0,diis 5 -31.9343317943 -4.56D-09 4.42D-07 3.44D-11 765.1 + 1.19D-07 2.69D-11 + + + Total DFT energy = -31.934331794266 + One electron energy = -78.905762034120 + Coulomb energy = 35.363549400450 + Exchange-Corr. energy = -8.392872560898 + Nuclear repulsion energy = 20.000753400302 + + Numeric. integr. density = 15.000000986116 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 -0.000042 0.000001 -0.000038 + 2 h -2.587710 0.305488 0.914158 -0.000029 0.000088 -0.000092 + 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 + 4 h 2.551068 -0.400109 1.018352 0.000010 0.000012 0.000011 + 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000011 -0.000006 + 6 li -0.325319 -2.397065 0.195592 0.000001 0.000007 -0.000004 + 7 li -3.267818 2.848280 -1.420991 0.000062 -0.000099 0.000136 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(-) wall time: 767.7 date: Mon Dec 22 16:00:07 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 767.8 + Time prior to 1st pass: 767.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343314751 -5.19D+01 4.74D-05 2.36D-07 768.8 + 2.15D-05 2.48D-07 + d= 0,ls=0.0,diis 2 -31.9343315906 -1.16D-07 2.58D-05 1.01D-07 769.7 + 7.00D-06 7.49D-08 + d= 0,ls=0.0,diis 3 -31.9343316773 -8.67D-08 1.52D-05 2.78D-08 770.6 + 2.90D-06 1.87D-08 + d= 0,ls=0.0,diis 4 -31.9343317193 -4.20D-08 3.71D-06 2.51D-09 771.4 + 7.01D-07 1.35D-09 + d= 0,ls=0.0,diis 5 -31.9343317238 -4.44D-09 4.48D-07 3.46D-11 772.3 + 1.18D-07 2.71D-11 + + + Total DFT energy = -31.934331723762 + One electron energy = -78.887692319873 + Coulomb energy = 35.354520600962 + Exchange-Corr. energy = -8.392460983681 + Nuclear repulsion energy = 19.991300978830 + + Numeric. integr. density = 15.000000815237 + + Total iterative time = 4.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000044 -0.000010 0.000023 + 2 h -2.587710 0.305488 0.914158 0.000029 -0.000091 0.000102 + 3 h -1.535726 -6.014440 -1.184271 -0.000008 0.000003 -0.000004 + 4 h 2.551068 -0.400109 1.018352 -0.000005 -0.000013 -0.000008 + 5 li 3.983335 1.852779 -1.283642 -0.000005 0.000010 0.000023 + 6 li -0.325319 -2.397065 0.195592 0.000001 -0.000003 0.000000 + 7 li -3.267818 2.848280 -1.440991 -0.000065 0.000104 -0.000133 + 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + + atom: 8 xyz: 1(+) wall time: 775.0 date: Mon Dec 22 16:00:14 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 775.1 + Time prior to 1st pass: 775.1 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343133688 -5.19D+01 4.06D-05 2.93D-06 776.0 + 4.11D-05 2.92D-06 + d= 0,ls=0.0,diis 2 -31.9343150444 -1.68D-06 1.47D-05 7.00D-07 777.0 + 1.38D-05 7.11D-07 + d= 0,ls=0.0,diis 3 -31.9343157537 -7.09D-07 5.27D-06 1.11D-08 777.9 + 3.46D-06 9.78D-09 + d= 0,ls=0.0,diis 4 -31.9343157653 -1.16D-08 2.86D-06 1.39D-09 778.8 + 6.11D-07 7.94D-10 + d= 0,ls=0.0,diis 5 -31.9343157675 -2.15D-09 1.05D-06 1.05D-10 779.6 + 1.89D-07 6.08D-11 + + + Total DFT energy = -31.934315767486 + One electron energy = -78.890619994935 + Coulomb energy = 35.356139944831 + Exchange-Corr. energy = -8.391257926639 + Nuclear repulsion energy = 19.991422209258 + + Numeric. integr. density = 15.000000856810 + + Total iterative time = 4.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000007 + 2 h -2.587710 0.305488 0.914158 0.000002 -0.000006 0.000005 + 3 h -1.535726 -6.014440 -1.184271 -0.003304 0.000468 -0.000064 + 4 h 2.551068 -0.400109 1.018352 -0.000000 -0.000006 -0.000000 + 5 li 3.983335 1.852779 -1.283642 -0.000003 -0.000001 0.000008 + 6 li -0.325319 -2.397065 0.195592 -0.000003 -0.000009 -0.000006 + 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000003 0.000001 + 8 h -0.074975 -6.214365 -1.155385 0.003309 -0.000444 0.000064 + + atom: 8 xyz: 1(-) wall time: 782.2 date: Mon Dec 22 16:00:21 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 782.3 + Time prior to 1st pass: 782.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343130997 -5.19D+01 4.10D-05 3.00D-06 783.3 + 4.15D-05 2.99D-06 + d= 0,ls=0.0,diis 2 -31.9343148080 -1.71D-06 1.46D-05 7.18D-07 784.2 + 1.37D-05 7.29D-07 + d= 0,ls=0.0,diis 3 -31.9343155320 -7.24D-07 5.34D-06 1.16D-08 785.0 + 3.55D-06 1.02D-08 + d= 0,ls=0.0,diis 4 -31.9343155441 -1.21D-08 2.90D-06 1.43D-09 785.9 + 6.26D-07 8.21D-10 + d= 0,ls=0.0,diis 5 -31.9343155463 -2.21D-09 1.07D-06 1.10D-10 786.8 + 1.98D-07 6.36D-11 + + + Total DFT energy = -31.934315546339 + One electron energy = -78.902864915082 + Coulomb energy = 35.361943551913 + Exchange-Corr. energy = -8.394083099695 + Nuclear repulsion energy = 20.000688916525 + + Numeric. integr. density = 15.000000926000 + + Total iterative time = 4.4s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000002 -0.000004 -0.000008 + 2 h -2.587710 0.305488 0.914158 -0.000001 0.000001 0.000006 + 3 h -1.535726 -6.014440 -1.184271 0.003395 -0.000484 0.000059 + 4 h 2.551068 -0.400109 1.018352 0.000006 0.000005 0.000004 + 5 li 3.983335 1.852779 -1.283642 -0.000005 -0.000000 0.000010 + 6 li -0.325319 -2.397065 0.195592 0.000005 0.000013 0.000002 + 7 li -3.267818 2.848280 -1.430991 -0.000001 0.000003 0.000002 + 8 h -0.094975 -6.214365 -1.155385 -0.003402 0.000465 -0.000074 + + atom: 8 xyz: 2(+) wall time: 789.4 date: Mon Dec 22 16:00:28 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 789.4 + Time prior to 1st pass: 789.5 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343314924 -5.19D+01 8.08D-05 3.85D-07 790.4 + 7.84D-05 3.93D-07 + d= 0,ls=0.0,diis 2 -31.9343317184 -2.26D-07 4.99D-06 3.72D-08 791.3 + 4.84D-06 3.74D-08 + d= 0,ls=0.0,diis 3 -31.9343317503 -3.19D-08 1.65D-06 3.46D-09 792.2 + 1.40D-06 3.44D-09 + d= 0,ls=0.0,diis 4 -31.9343317540 -3.71D-09 9.15D-07 7.88D-11 793.1 + 2.73D-07 4.97D-11 + + + Total DFT energy = -31.934331753983 + One electron energy = -78.903364662358 + Coulomb energy = 35.362243275229 + Exchange-Corr. energy = -8.392913730737 + Nuclear repulsion energy = 19.999703363884 + + Numeric. integr. density = 15.000000895587 + + Total iterative time = 3.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000002 -0.000005 -0.000008 + 2 h -2.587710 0.305488 0.914158 0.000002 -0.000006 0.000004 + 3 h -1.535726 -6.014440 -1.184271 0.000423 -0.000087 -0.000006 + 4 h 2.551068 -0.400109 1.018352 0.000004 -0.000001 0.000002 + 5 li 3.983335 1.852779 -1.283642 -0.000005 -0.000001 0.000009 + 6 li -0.325319 -2.397065 0.195592 0.000014 -0.000039 -0.000015 + 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000004 0.000001 + 8 h -0.084975 -6.204365 -1.155385 -0.000439 0.000134 0.000013 + + atom: 8 xyz: 2(-) wall time: 795.7 date: Mon Dec 22 16:00:35 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 795.8 + Time prior to 1st pass: 795.8 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343314662 -5.19D+01 8.04D-05 3.90D-07 796.8 + 7.81D-05 3.98D-07 + d= 0,ls=0.0,diis 2 -31.9343316956 -2.29D-07 4.98D-06 3.88D-08 797.7 + 4.83D-06 3.90D-08 + d= 0,ls=0.0,diis 3 -31.9343317290 -3.34D-08 1.63D-06 3.51D-09 798.6 + 1.40D-06 3.49D-09 + d= 0,ls=0.0,diis 4 -31.9343317327 -3.77D-09 9.02D-07 7.93D-11 799.5 + 2.73D-07 4.99D-11 + + + Total DFT energy = -31.934331732748 + One electron energy = -78.890069216819 + Coulomb energy = 35.355815903806 + Exchange-Corr. energy = -8.392409865274 + Nuclear repulsion energy = 19.992331445539 + + Numeric. integr. density = 15.000000888935 + + Total iterative time = 3.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000007 + 2 h -2.587710 0.305488 0.914158 -0.000000 0.000000 0.000007 + 3 h -1.535726 -6.014440 -1.184271 -0.000457 0.000100 -0.000002 + 4 h 2.551068 -0.400109 1.018352 0.000002 -0.000000 0.000001 + 5 li 3.983335 1.852779 -1.283642 -0.000004 0.000000 0.000009 + 6 li -0.325319 -2.397065 0.195592 -0.000012 0.000042 0.000010 + 7 li -3.267818 2.848280 -1.430991 -0.000001 0.000003 0.000001 + 8 h -0.084975 -6.224365 -1.155385 0.000471 -0.000141 -0.000019 + + atom: 8 xyz: 3(+) wall time: 802.1 date: Mon Dec 22 16:00:41 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 802.2 + Time prior to 1st pass: 802.2 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322333 -5.19D+01 4.14D-05 2.13D-07 803.2 + 3.20D-05 2.14D-07 + d= 0,ls=0.0,diis 2 -31.9343323484 -1.15D-07 1.78D-06 1.66D-09 804.1 + 1.94D-06 1.99D-09 + d= 0,ls=0.0,diis 3 -31.9343323499 -1.48D-09 8.40D-07 4.46D-10 805.0 + 7.16D-07 4.40D-10 + + + Total DFT energy = -31.934332349850 + One electron energy = -78.898234747279 + Coulomb energy = 35.359755696980 + Exchange-Corr. energy = -8.392650119565 + Nuclear repulsion energy = 19.996796820014 + + Numeric. integr. density = 15.000000732385 + + Total iterative time = 2.7s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000002 -0.000004 -0.000007 + 2 h -2.587710 0.305488 0.914158 0.000001 -0.000005 0.000005 + 3 h -1.535726 -6.014440 -1.184271 -0.000093 0.000005 -0.000010 + 4 h 2.551068 -0.400109 1.018352 0.000003 -0.000001 0.000001 + 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000000 0.000009 + 6 li -0.325319 -2.397065 0.195592 0.000006 -0.000013 -0.000009 + 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000004 0.000001 + 8 h -0.084975 -6.214365 -1.145385 0.000087 0.000015 0.000010 + + atom: 8 xyz: 3(-) wall time: 807.5 date: Mon Dec 22 16:00:46 2025 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 807.6 + Time prior to 1st pass: 807.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.92 25921610 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343322651 -5.19D+01 4.16D-05 2.13D-07 808.6 + 3.22D-05 2.15D-07 + d= 0,ls=0.0,diis 2 -31.9343323803 -1.15D-07 1.78D-06 1.69D-09 809.5 + 1.96D-06 2.00D-09 + d= 0,ls=0.0,diis 3 -31.9343323818 -1.50D-09 8.35D-07 4.33D-10 810.4 + 7.21D-07 4.31D-10 + + + Total DFT energy = -31.934332381811 + One electron energy = -78.895173226175 + Coulomb energy = 35.358293714930 + Exchange-Corr. energy = -8.392674812016 + Nuclear repulsion energy = 19.995221941449 + + Numeric. integr. density = 15.000001051833 + + Total iterative time = 2.8s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000008 + 2 h -2.587710 0.305488 0.914158 0.000000 -0.000001 0.000006 + 3 h -1.535726 -6.014440 -1.184271 0.000057 0.000003 0.000001 + 4 h 2.551068 -0.400109 1.018352 0.000003 -0.000000 0.000002 + 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000001 0.000008 + 6 li -0.325319 -2.397065 0.195592 -0.000004 0.000017 0.000005 + 7 li -3.267818 2.848280 -1.430991 -0.000001 0.000003 0.000001 + 8 h -0.084975 -6.214365 -1.165385 -0.000052 -0.000017 -0.000016 + + + finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 7 8 - 1 0.0221 0.0000 0.0001 -0.0092 0.0046 -0.0036 0.0000 0.0000 - 2 0.0000 0.0191 -0.0099 0.0022 -0.0060 0.0009 0.0000 -0.0001 - 3 0.0001 -0.0099 0.0183 -0.0026 0.0021 -0.0061 0.0000 -0.0001 - 4 -0.0092 0.0022 -0.0026 0.0287 0.0047 0.0052 0.0000 -0.0002 - 5 0.0046 -0.0060 0.0021 0.0047 0.0247 0.0047 -0.0003 -0.0007 - 6 -0.0036 0.0009 -0.0061 0.0052 0.0047 0.0175 0.0000 0.0003 - 7 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0002 -0.0009 - 8 0.0000 -0.0001 -0.0001 -0.0002 -0.0007 0.0003 -0.0009 0.0493 - 9 0.0000 -0.0001 -0.0001 -0.0004 -0.0007 0.0003 -0.0022 0.1098 - 10 -0.0091 -0.0022 0.0026 -0.0060 -0.0018 -0.0012 0.0000 0.0001 - 11 -0.0047 -0.0062 0.0021 0.0017 0.0021 0.0017 0.0002 -0.0008 - 12 0.0036 0.0010 -0.0061 0.0012 0.0017 0.0017 -0.0000 0.0003 - 13 -0.0029 0.0014 0.0035 -0.0004 0.0004 0.0004 0.0000 0.0000 - 14 0.0001 0.0003 0.0003 -0.0006 -0.0002 -0.0015 0.0000 0.0002 - 15 0.0043 0.0000 -0.0027 -0.0006 -0.0015 0.0010 -0.0001 -0.0001 - 16 0.0019 0.0001 -0.0001 -0.0094 -0.0053 0.0017 -0.0004 0.0000 - 17 0.0001 -0.0072 0.0056 -0.0036 -0.0089 0.0024 0.0000 -0.0031 - 18 -0.0001 0.0081 -0.0007 0.0008 0.0012 -0.0044 -0.0000 0.0030 - 19 -0.0028 -0.0014 -0.0035 -0.0040 -0.0023 -0.0026 0.0000 -0.0000 - 20 -0.0002 0.0003 0.0002 -0.0041 -0.0111 -0.0083 -0.0000 0.0002 - 21 -0.0043 -0.0001 -0.0027 -0.0041 -0.0085 -0.0095 0.0001 -0.0001 - 22 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0002 0.0009 - 23 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0008 -0.0453 - 24 -0.0000 0.0001 0.0001 0.0004 0.0010 -0.0004 0.0022 -0.1136 + 1 0.0215 -0.0005 0.0014 -0.0094 -0.0042 -0.0035 -0.0000 0.0000 + 2 -0.0005 0.0194 0.0095 -0.0017 -0.0054 -0.0002 0.0001 0.0001 + 3 0.0014 0.0095 0.0182 -0.0027 -0.0016 -0.0061 -0.0000 -0.0000 + 4 -0.0094 -0.0017 -0.0027 0.0271 -0.0052 0.0047 -0.0002 -0.0001 + 5 -0.0042 -0.0054 -0.0016 -0.0052 0.0266 -0.0056 0.0006 -0.0002 + 6 -0.0035 -0.0002 -0.0061 0.0047 -0.0056 0.0176 0.0002 -0.0001 + 7 -0.0000 0.0001 -0.0000 -0.0002 0.0006 0.0002 0.3356 -0.0448 + 8 0.0000 0.0001 -0.0000 -0.0001 -0.0002 -0.0001 -0.0448 0.0136 + 9 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0069 0.0016 + 10 -0.0078 0.0024 0.0021 -0.0059 0.0029 -0.0015 0.0002 -0.0002 + 11 0.0049 -0.0073 -0.0021 -0.0006 0.0022 -0.0013 0.0002 -0.0003 + 12 0.0032 -0.0011 -0.0059 0.0008 -0.0016 0.0018 0.0001 -0.0002 + 13 -0.0032 -0.0008 0.0036 -0.0003 -0.0004 0.0005 -0.0001 0.0000 + 14 0.0004 0.0005 -0.0007 0.0007 -0.0004 0.0013 0.0000 0.0000 + 15 0.0043 -0.0007 -0.0027 -0.0004 0.0014 0.0009 0.0001 -0.0000 + 16 0.0015 -0.0011 -0.0007 -0.0081 0.0054 0.0012 -0.0006 -0.0022 + 17 -0.0011 -0.0075 -0.0053 0.0039 -0.0104 -0.0026 0.0002 -0.0038 + 18 -0.0010 -0.0079 -0.0006 0.0006 -0.0014 -0.0044 0.0000 -0.0014 + 19 -0.0025 0.0017 -0.0037 -0.0032 0.0011 -0.0015 0.0001 0.0000 + 20 0.0005 0.0001 0.0003 0.0030 -0.0121 0.0086 0.0000 -0.0000 + 21 -0.0043 0.0005 -0.0030 -0.0029 0.0089 -0.0097 0.0001 -0.0000 + 22 -0.0001 -0.0001 0.0000 0.0001 -0.0004 -0.0001 -0.3350 0.0476 + 23 0.0001 -0.0000 -0.0000 0.0001 -0.0003 -0.0002 0.0440 -0.0093 + 24 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0075 0.0001 9 10 11 12 13 14 15 16 - 1 0.0000 -0.0091 -0.0047 0.0036 -0.0029 0.0001 0.0043 0.0019 - 2 -0.0001 -0.0022 -0.0062 0.0010 0.0014 0.0003 0.0000 0.0001 - 3 -0.0001 0.0026 0.0021 -0.0061 0.0035 0.0003 -0.0027 -0.0001 - 4 -0.0004 -0.0060 0.0017 0.0012 -0.0004 -0.0006 -0.0006 -0.0094 - 5 -0.0007 -0.0018 0.0021 0.0017 0.0004 -0.0002 -0.0015 -0.0053 - 6 0.0003 -0.0012 0.0017 0.0017 0.0004 -0.0015 0.0010 0.0017 - 7 -0.0022 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 -0.0004 - 8 0.1098 0.0001 -0.0008 0.0003 0.0000 0.0002 -0.0001 0.0000 - 9 0.3021 0.0003 -0.0011 0.0006 0.0002 0.0004 -0.0002 -0.0000 - 10 0.0003 0.0289 -0.0047 -0.0053 -0.0041 0.0043 0.0043 -0.0096 - 11 -0.0011 -0.0047 0.0245 0.0046 0.0025 -0.0110 -0.0084 0.0052 - 12 0.0006 -0.0053 0.0046 0.0175 0.0028 -0.0083 -0.0095 -0.0018 - 13 0.0002 -0.0041 0.0025 0.0028 0.0084 -0.0055 -0.0078 -0.0008 - 14 0.0004 0.0043 -0.0110 -0.0083 -0.0055 0.0120 0.0090 0.0020 - 15 -0.0002 0.0043 -0.0084 -0.0095 -0.0078 0.0090 0.0131 0.0002 - 16 -0.0000 -0.0096 0.0052 -0.0018 -0.0008 0.0020 0.0002 0.0193 - 17 0.0007 0.0036 -0.0088 0.0024 0.0012 -0.0006 -0.0005 -0.0001 - 18 -0.0023 -0.0008 0.0012 -0.0044 0.0007 -0.0006 -0.0003 0.0001 - 19 -0.0002 -0.0004 -0.0004 -0.0004 -0.0004 -0.0002 -0.0002 -0.0007 - 20 0.0004 0.0006 -0.0002 -0.0015 0.0003 -0.0004 0.0010 -0.0020 - 21 -0.0002 0.0006 -0.0015 0.0010 0.0001 0.0010 -0.0015 -0.0001 - 22 0.0023 -0.0000 0.0001 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 - 23 -0.1092 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 - 24 -0.3007 -0.0004 0.0010 -0.0004 0.0002 -0.0001 -0.0001 -0.0000 + 1 -0.0000 -0.0078 0.0049 0.0032 -0.0032 0.0004 0.0043 0.0015 + 2 0.0000 0.0024 -0.0073 -0.0011 -0.0008 0.0005 -0.0007 -0.0011 + 3 0.0000 0.0021 -0.0021 -0.0059 0.0036 -0.0007 -0.0027 -0.0007 + 4 -0.0001 -0.0059 -0.0006 0.0008 -0.0003 0.0007 -0.0004 -0.0081 + 5 -0.0000 0.0029 0.0022 -0.0016 -0.0004 -0.0004 0.0014 0.0054 + 6 -0.0000 -0.0015 -0.0013 0.0018 0.0005 0.0013 0.0009 0.0012 + 7 0.0069 0.0002 0.0002 0.0001 -0.0001 0.0000 0.0001 -0.0006 + 8 0.0016 -0.0002 -0.0003 -0.0002 0.0000 0.0000 -0.0000 -0.0022 + 9 0.0013 -0.0001 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0008 + 10 -0.0001 0.0302 0.0045 -0.0055 -0.0053 -0.0053 0.0054 -0.0106 + 11 -0.0002 0.0045 0.0239 -0.0040 -0.0034 -0.0104 0.0077 -0.0053 + 12 -0.0000 -0.0055 -0.0040 0.0172 0.0039 0.0077 -0.0095 -0.0021 + 13 0.0000 -0.0053 -0.0034 0.0039 0.0103 0.0059 -0.0090 -0.0011 + 14 0.0000 -0.0053 -0.0104 0.0077 0.0059 0.0108 -0.0078 -0.0019 + 15 0.0000 0.0054 0.0077 -0.0095 -0.0090 -0.0078 0.0128 0.0001 + 16 -0.0008 -0.0106 -0.0053 -0.0021 -0.0011 -0.0019 0.0001 0.0196 + 17 -0.0012 -0.0037 -0.0078 -0.0023 -0.0010 -0.0002 0.0004 0.0019 + 18 -0.0007 -0.0012 -0.0013 -0.0045 0.0009 0.0005 -0.0002 0.0018 + 19 0.0000 -0.0004 0.0003 -0.0002 -0.0005 0.0002 -0.0004 -0.0002 + 20 0.0000 -0.0007 -0.0003 0.0014 -0.0001 -0.0003 -0.0010 0.0019 + 21 0.0000 0.0007 0.0012 0.0010 0.0001 -0.0010 -0.0015 -0.0000 + 22 -0.0062 -0.0003 -0.0006 -0.0002 0.0001 -0.0000 -0.0001 -0.0004 + 23 -0.0002 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0013 + 24 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0005 17 18 19 20 21 22 23 24 - 1 0.0001 -0.0001 -0.0028 -0.0002 -0.0043 0.0001 -0.0000 -0.0000 - 2 -0.0072 0.0081 -0.0014 0.0003 -0.0001 -0.0000 0.0003 0.0001 - 3 0.0056 -0.0007 -0.0035 0.0002 -0.0027 -0.0000 0.0000 0.0001 - 4 -0.0036 0.0008 -0.0040 -0.0041 -0.0041 -0.0000 0.0000 0.0004 - 5 -0.0089 0.0012 -0.0023 -0.0111 -0.0085 -0.0001 -0.0000 0.0010 - 6 0.0024 -0.0044 -0.0026 -0.0083 -0.0095 0.0001 0.0000 -0.0004 - 7 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0002 0.0008 0.0022 - 8 -0.0031 0.0030 -0.0000 0.0002 -0.0001 0.0009 -0.0453 -0.1136 - 9 0.0007 -0.0023 -0.0002 0.0004 -0.0002 0.0023 -0.1092 -0.3007 - 10 0.0036 -0.0008 -0.0004 0.0006 0.0006 -0.0000 -0.0000 -0.0004 - 11 -0.0088 0.0012 -0.0004 -0.0002 -0.0015 0.0001 -0.0000 0.0010 - 12 0.0024 -0.0044 -0.0004 -0.0015 0.0010 -0.0001 0.0000 -0.0004 - 13 0.0012 0.0007 -0.0004 0.0003 0.0001 -0.0000 0.0001 0.0002 - 14 -0.0006 -0.0006 -0.0002 -0.0004 0.0010 -0.0000 0.0000 -0.0001 - 15 -0.0005 -0.0003 -0.0002 0.0010 -0.0015 0.0000 -0.0001 -0.0001 - 16 -0.0001 0.0001 -0.0007 -0.0020 -0.0001 -0.0003 0.0000 -0.0000 - 17 0.0336 -0.0115 -0.0010 -0.0008 -0.0002 0.0000 -0.0046 0.0015 - 18 -0.0115 0.0123 -0.0008 -0.0005 -0.0004 0.0000 -0.0009 -0.0001 - 19 -0.0010 -0.0008 0.0082 0.0054 0.0076 -0.0000 -0.0001 -0.0002 - 20 -0.0008 -0.0005 0.0054 0.0122 0.0091 0.0000 0.0000 -0.0002 - 21 -0.0002 -0.0004 0.0076 0.0091 0.0131 -0.0000 -0.0001 -0.0001 - 22 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0009 -0.0022 - 23 -0.0046 -0.0009 -0.0001 0.0000 -0.0001 -0.0009 0.0496 0.1101 - 24 0.0015 -0.0001 -0.0002 -0.0002 -0.0001 -0.0022 0.1101 0.3017 + 1 -0.0011 -0.0010 -0.0025 0.0005 -0.0043 -0.0001 0.0001 0.0000 + 2 -0.0075 -0.0079 0.0017 0.0001 0.0005 -0.0001 -0.0000 0.0000 + 3 -0.0053 -0.0006 -0.0037 0.0003 -0.0030 0.0000 -0.0000 0.0000 + 4 0.0039 0.0006 -0.0032 0.0030 -0.0029 0.0001 0.0001 0.0000 + 5 -0.0104 -0.0014 0.0011 -0.0121 0.0089 -0.0004 -0.0003 -0.0002 + 6 -0.0026 -0.0044 -0.0015 0.0086 -0.0097 -0.0001 -0.0002 -0.0000 + 7 0.0002 0.0000 0.0001 0.0000 0.0001 -0.3350 0.0440 -0.0075 + 8 -0.0038 -0.0014 0.0000 -0.0000 -0.0000 0.0476 -0.0093 0.0001 + 9 -0.0012 -0.0007 0.0000 0.0000 0.0000 -0.0062 -0.0002 -0.0006 + 10 -0.0037 -0.0012 -0.0004 -0.0007 0.0007 -0.0003 0.0001 0.0000 + 11 -0.0078 -0.0013 0.0003 -0.0003 0.0012 -0.0006 -0.0000 -0.0000 + 12 -0.0023 -0.0045 -0.0002 0.0014 0.0010 -0.0002 0.0000 -0.0000 + 13 -0.0010 0.0009 -0.0005 -0.0001 0.0001 0.0001 -0.0000 -0.0000 + 14 -0.0002 0.0005 0.0002 -0.0003 -0.0010 -0.0000 -0.0000 0.0000 + 15 0.0004 -0.0002 -0.0004 -0.0010 -0.0015 -0.0001 0.0000 0.0001 + 16 0.0019 0.0018 -0.0002 0.0019 -0.0000 -0.0004 0.0013 0.0005 + 17 0.0348 0.0119 0.0010 -0.0010 0.0005 -0.0011 -0.0041 -0.0015 + 18 0.0119 0.0115 -0.0007 0.0008 -0.0002 -0.0004 -0.0013 -0.0007 + 19 0.0010 -0.0007 0.0068 -0.0044 0.0063 -0.0001 -0.0000 -0.0000 + 20 -0.0010 0.0008 -0.0044 0.0137 -0.0101 -0.0000 0.0000 0.0000 + 21 0.0005 -0.0002 0.0063 -0.0101 0.0134 -0.0000 -0.0000 0.0000 + 22 -0.0011 -0.0004 -0.0001 -0.0000 -0.0000 0.3356 -0.0455 0.0069 + 23 -0.0041 -0.0013 -0.0000 0.0000 -0.0000 -0.0455 0.0137 0.0016 + 24 -0.0015 -0.0007 -0.0000 0.0000 0.0000 0.0069 0.0016 0.0013 - finite difference derivative dipole; delta = 1.0000000000000000E-002 + finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.2388 [ 1.1470] - d_dipole_x/ = 0.0006 [ 0.0030] - d_dipole_x/ = -0.0001 [ -0.0006] - d_dipole_x/ = -0.3709 [ -1.7813] - d_dipole_x/ = 0.2657 [ 1.2763] - d_dipole_x/ = 0.1561 [ 0.7496] - d_dipole_x/ = 0.0636 [ 0.3054] - d_dipole_x/ = 0.0009 [ 0.0043] - d_dipole_x/ = 0.0003 [ 0.0016] - d_dipole_x/ = -0.3645 [ -1.7510] - d_dipole_x/ = -0.2654 [ -1.2748] - d_dipole_x/ = -0.1504 [ -0.7225] - d_dipole_x/ = 0.5100 [ 2.4495] - d_dipole_x/ = 0.0159 [ 0.0762] - d_dipole_x/ = -0.0616 [ -0.2958] - d_dipole_x/ = 0.4138 [ 1.9877] - d_dipole_x/ = -0.0049 [ -0.0236] - d_dipole_x/ = -0.0008 [ -0.0037] - d_dipole_x/ = 0.5119 [ 2.4586] - d_dipole_x/ = -0.0122 [ -0.0585] - d_dipole_x/ = 0.0572 [ 0.2746] - d_dipole_x/ = 0.0360 [ 0.1730] - d_dipole_x/ = -0.0005 [ -0.0024] - d_dipole_x/ = -0.0007 [ -0.0033] + d_dipole_x/ = 0.2183 [ 1.0487] + d_dipole_x/ = 0.0032 [ 0.0156] + d_dipole_x/ = -0.0129 [ -0.0618] + d_dipole_x/ = -0.3976 [ -1.9097] + d_dipole_x/ = -0.2682 [ -1.2883] + d_dipole_x/ = 0.1732 [ 0.8319] + d_dipole_x/ = 0.0619 [ 0.2974] + d_dipole_x/ = 0.0584 [ 0.2804] + d_dipole_x/ = 0.0115 [ 0.0554] + d_dipole_x/ = -0.3033 [ -1.4569] + d_dipole_x/ = 0.2393 [ 1.1492] + d_dipole_x/ = -0.1048 [ -0.5033] + d_dipole_x/ = 0.5001 [ 2.4020] + d_dipole_x/ = -0.0269 [ -0.1291] + d_dipole_x/ = -0.0840 [ -0.4035] + d_dipole_x/ = 0.3895 [ 1.8711] + d_dipole_x/ = 0.0725 [ 0.3482] + d_dipole_x/ = -0.0073 [ -0.0348] + d_dipole_x/ = 0.5181 [ 2.4887] + d_dipole_x/ = -0.0078 [ -0.0377] + d_dipole_x/ = 0.0401 [ 0.1927] + d_dipole_x/ = 0.0138 [ 0.0665] + d_dipole_x/ = -0.0443 [ -0.2126] + d_dipole_x/ = -0.0155 [ -0.0742] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0006 [ 0.0030] - d_dipole_y/ = 0.1717 [ 0.8246] - d_dipole_y/ = 0.0176 [ 0.0848] - d_dipole_y/ = 0.0671 [ 0.3223] - d_dipole_y/ = -0.3579 [ -1.7191] - d_dipole_y/ = -0.2807 [ -1.3484] - d_dipole_y/ = 0.0034 [ 0.0162] - d_dipole_y/ = -0.0514 [ -0.2471] - d_dipole_y/ = -0.0421 [ -0.2022] - d_dipole_y/ = -0.0668 [ -0.3210] - d_dipole_y/ = -0.3645 [ -1.7507] - d_dipole_y/ = -0.2839 [ -1.3635] - d_dipole_y/ = 0.0653 [ 0.3137] - d_dipole_y/ = 0.3246 [ 1.5591] - d_dipole_y/ = 0.2177 [ 1.0456] - d_dipole_y/ = -0.0050 [ -0.0242] - d_dipole_y/ = 0.9311 [ 4.4724] - d_dipole_y/ = 0.0801 [ 0.3846] - d_dipole_y/ = -0.0614 [ -0.2949] - d_dipole_y/ = 0.3233 [ 1.5527] - d_dipole_y/ = 0.2189 [ 1.0513] - d_dipole_y/ = -0.0020 [ -0.0098] - d_dipole_y/ = 0.0634 [ 0.3044] - d_dipole_y/ = 0.0733 [ 0.3522] + d_dipole_y/ = -0.0007 [ -0.0035] + d_dipole_y/ = 0.2056 [ 0.9877] + d_dipole_y/ = -0.0266 [ -0.1277] + d_dipole_y/ = -0.0704 [ -0.3383] + d_dipole_y/ = -0.3729 [ -1.7911] + d_dipole_y/ = 0.2526 [ 1.2134] + d_dipole_y/ = 0.1217 [ 0.5845] + d_dipole_y/ = -0.0140 [ -0.0675] + d_dipole_y/ = -0.0142 [ -0.0682] + d_dipole_y/ = 0.0407 [ 0.1956] + d_dipole_y/ = -0.4601 [ -2.2098] + d_dipole_y/ = 0.2933 [ 1.4087] + d_dipole_y/ = -0.0796 [ -0.3824] + d_dipole_y/ = 0.3692 [ 1.7733] + d_dipole_y/ = -0.2053 [ -0.9859] + d_dipole_y/ = 0.0753 [ 0.3619] + d_dipole_y/ = 0.9195 [ 4.4164] + d_dipole_y/ = -0.0610 [ -0.2930] + d_dipole_y/ = 0.0467 [ 0.2245] + d_dipole_y/ = 0.3488 [ 1.6753] + d_dipole_y/ = -0.2196 [ -1.0549] + d_dipole_y/ = -0.1339 [ -0.6432] + d_dipole_y/ = 0.0152 [ 0.0729] + d_dipole_y/ = -0.0123 [ -0.0592] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0021 [ -0.0100] - d_dipole_z/ = 0.2167 [ 1.0407] - d_dipole_z/ = 0.7047 [ 3.3846] - d_dipole_z/ = 0.0338 [ 0.1625] - d_dipole_z/ = -0.2782 [ -1.3363] - d_dipole_z/ = -0.1855 [ -0.8911] - d_dipole_z/ = -0.0016 [ -0.0079] - d_dipole_z/ = -0.0318 [ -0.1526] - d_dipole_z/ = 0.0868 [ 0.4169] - d_dipole_z/ = -0.0287 [ -0.1378] - d_dipole_z/ = -0.2791 [ -1.3403] - d_dipole_z/ = -0.1855 [ -0.8909] - d_dipole_z/ = -0.0063 [ -0.0303] - d_dipole_z/ = 0.2013 [ 0.9667] - d_dipole_z/ = 0.1459 [ 0.7006] - d_dipole_z/ = 0.0011 [ 0.0053] - d_dipole_z/ = -0.1181 [ -0.5672] - d_dipole_z/ = 0.2874 [ 1.3805] - d_dipole_z/ = 0.0021 [ 0.0100] - d_dipole_z/ = 0.2011 [ 0.9662] - d_dipole_z/ = 0.1459 [ 0.7006] - d_dipole_z/ = 0.0013 [ 0.0063] - d_dipole_z/ = 0.0512 [ 0.2460] - d_dipole_z/ = -0.0038 [ -0.0183] + d_dipole_z/ = -0.0390 [ -0.1872] + d_dipole_z/ = -0.2165 [ -1.0398] + d_dipole_z/ = 0.6767 [ 3.2501] + d_dipole_z/ = 0.0615 [ 0.2953] + d_dipole_z/ = 0.2579 [ 1.2386] + d_dipole_z/ = -0.1839 [ -0.8835] + d_dipole_z/ = 0.0132 [ 0.0635] + d_dipole_z/ = 0.0068 [ 0.0326] + d_dipole_z/ = 0.0287 [ 0.1379] + d_dipole_z/ = 0.0060 [ 0.0290] + d_dipole_z/ = 0.2762 [ 1.3266] + d_dipole_z/ = -0.1907 [ -0.9159] + d_dipole_z/ = -0.0178 [ -0.0856] + d_dipole_z/ = -0.1964 [ -0.9433] + d_dipole_z/ = 0.1505 [ 0.7230] + d_dipole_z/ = 0.0128 [ 0.0616] + d_dipole_z/ = 0.0853 [ 0.4099] + d_dipole_z/ = 0.3262 [ 1.5668] + d_dipole_z/ = -0.0212 [ -0.1017] + d_dipole_z/ = -0.1968 [ -0.9455] + d_dipole_z/ = 0.1532 [ 0.7361] + d_dipole_z/ = -0.0152 [ -0.0729] + d_dipole_z/ = -0.0079 [ -0.0381] + d_dipole_z/ = 0.0285 [ 0.1371] triangle hessian written to ./metagga_dat.hess @@ -8704,30 +19916,30 @@ task dft frequencies numerical Deleting state for dft with suffix hess ./metagga_dat.movecs - - - + + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 1.8948113D-02 -1.7832747D+00 2.7065704D+00 7.0160000D+00 - H 2 -2.5943471D+00 4.5749060D-02 9.9454972D-01 1.0078250D+00 - H 3 -5.5571292D-02 5.9224883D+00 -1.9474277D+00 1.0078250D+00 - H 4 2.5948967D+00 9.7501026D-02 9.9408181D-01 1.0078250D+00 - Li 5 3.6813240D+00 -2.3002893D+00 -1.3471953D+00 7.0160000D+00 - Li 6 -2.3366057D-02 2.4331251D+00 1.7526268D-01 7.0160000D+00 - Li 7 -3.6330660D+00 -2.3732626D+00 -1.3466103D+00 7.0160000D+00 - H 8 -6.5396078D-02 6.4372821D+00 -5.7674247D-01 1.0078250D+00 + Li 1 2.0431167D-01 1.8256212D+00 2.6662537D+00 7.0160000D+00 + H 2 -2.5877101D+00 3.0548832D-01 9.1415831D-01 1.0078250D+00 + H 3 -1.5357263D+00 -6.0144398D+00 -1.1842714D+00 1.0078250D+00 + H 4 2.5510680D+00 -4.0010938D-01 1.0183520D+00 1.0078250D+00 + Li 5 3.9833352D+00 1.8527786D+00 -1.2836419D+00 7.0160000D+00 + Li 6 -3.2531915D-01 -2.3970649D+00 1.9559227D-01 7.0160000D+00 + Li 7 -3.2678178D+00 2.8482804D+00 -1.4309915D+00 7.0160000D+00 + H 8 -8.4974562D-02 -6.2143649D+00 -1.1553846D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -8740,56 +19952,56 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.14565D+00 - 2 4.15311D-03 2.72098D+00 - 3 1.40503D-02 -1.41606D+00 2.60382D+00 - 4 -3.46655D+00 8.25556D-01 -9.81071D-01 2.84554D+01 - 5 1.73313D+00 -2.26783D+00 7.81415D-01 4.70699D+00 2.44591D+01 - 6 -1.35452D+00 3.39965D-01 -2.28487D+00 5.18636D+00 4.62803D+00 1.73389D+01 - 7 2.31567D-03 3.15235D-03 1.12307D-03 2.12163D-02 -2.72141D-01 2.34022D-02 1.63249D-01 - 8 4.08398D-04 -5.59161D-02 -1.91698D-02 -1.81936D-01 -6.46447D-01 2.58370D-01 -8.95698D-01 4.89261D+01 - 9 5.22223D-04 -5.12507D-02 -3.00914D-02 -3.74915D-01 -6.91705D-01 3.28054D-01 -2.17736D+00 1.08982D+02 2.99751D+02 - 10 -3.41423D+00 -8.46114D-01 9.66284D-01 -5.92485D+00 -1.81395D+00 -1.23139D+00 1.46210D-02 1.17417D-01 2.60268D-01 2.86375D+01 - 11 -1.75456D+00 -2.32099D+00 8.01418D-01 1.64164D+00 2.12062D+00 1.70938D+00 2.47787D-01 -7.46017D-01 -1.07019D+00 -4.62367D+00 - 12 1.34783D+00 3.67016D-01 -2.28542D+00 1.22399D+00 1.66433D+00 1.72642D+00 -3.57657D-02 2.99559D-01 5.90781D-01 -5.28157D+00 - 13 -4.10388D-01 1.96629D-01 4.97190D-01 -1.39735D-01 1.55873D-01 1.44456D-01 1.23435D-02 1.70993D-02 5.68424D-02 -1.53873D+00 - 14 2.08587D-02 4.84116D-02 3.67014D-02 -2.42208D-01 -7.86571D-02 -5.49688D-01 3.53878D-03 7.29309D-02 1.38395D-01 1.59942D+00 - 15 6.06469D-01 4.75149D-03 -3.78884D-01 -2.31316D-01 -5.60831D-01 3.70863D-01 -2.84118D-02 -2.29884D-02 -7.51500D-02 1.61045D+00 - 16 2.64748D-01 1.30446D-02 -7.73913D-03 -3.52755D+00 -1.97798D+00 6.42241D-01 -1.55125D-01 7.72208D-03 -8.60790D-04 -3.59383D+00 - 17 1.32465D-02 -1.02198D+00 7.91697D-01 -1.35050D+00 -3.36027D+00 9.14923D-01 1.02274D-02 -1.15616D+00 2.45270D-01 1.34541D+00 - 18 -1.14774D-02 1.14830D+00 -1.04367D-01 3.08353D-01 4.49975D-01 -1.65028D+00 -1.03303D-02 1.12509D+00 -8.46692D-01 -3.16835D-01 - 19 -4.05771D-01 -2.05616D-01 -4.97514D-01 -1.48979D+00 -8.72330D-01 -9.88997D-01 1.29440D-02 -1.82585D-02 -5.94016D-02 -1.41924D-01 - 20 -3.01015D-02 4.42151D-02 2.68422D-02 -1.54648D+00 -4.19016D+00 -3.13491D+00 -5.41139D-03 7.27629D-02 1.36974D-01 2.40835D-01 - 21 -6.06458D-01 -7.37051D-03 -3.78792D-01 -1.54721D+00 -3.18969D+00 -3.58724D+00 2.91359D-02 -2.26827D-02 -7.40789D-02 2.42550D-01 - 22 4.20620D-02 -2.05381D-03 -1.47352D-03 -4.51707D-03 -1.32109D-01 1.14557D-01 2.23467D-01 9.00375D-01 2.26521D+00 -8.49814D-03 - 23 -1.06410D-03 1.09594D-01 1.71463D-02 2.32149D-02 -4.72053D-02 4.22294D-02 8.27824D-01 -4.49433D+01 -1.08356D+02 -2.10313D-02 - 24 -4.52996D-04 4.55128D-02 3.90461D-02 3.88493D-01 1.03772D+00 -3.82901D-01 2.14147D+00 -1.12715D+02 -2.98408D+02 -4.09333D-01 + 1 3.07030D+00 + 2 -7.01664D-02 2.76224D+00 + 3 1.94999D-01 1.34933D+00 2.59510D+00 + 4 -3.54835D+00 -6.51789D-01 -1.02407D+00 2.69077D+01 + 5 -1.56531D+00 -2.04111D+00 -6.10962D-01 -5.16952D+00 2.63981D+01 + 6 -1.30963D+00 -8.82752D-02 -2.28776D+00 4.63497D+00 -5.53266D+00 1.74303D+01 + 7 -1.31866D-02 2.96612D-02 -1.63318D-02 -1.93394D-01 6.39874D-01 1.83217D-01 3.33035D+02 + 8 8.18500D-03 3.28627D-02 -1.19655D-03 -5.36425D-02 -1.63972D-01 -9.84465D-02 -4.44431D+01 1.34694D+01 + 9 -9.97607D-03 1.11030D-02 1.28333D-02 -5.09422D-02 -2.12499D-03 -1.50126D-02 6.80523D+00 1.59442D+00 1.24127D+00 + 10 -2.94163D+00 9.04812D-01 7.88092D-01 -5.89104D+00 2.91901D+00 -1.51003D+00 1.69217D-01 -2.34200D-01 -8.16103D-02 3.00123D+01 + 11 1.83528D+00 -2.73243D+00 -7.86580D-01 -5.88894D-01 2.22142D+00 -1.33494D+00 2.33094D-01 -3.43828D-01 -1.59526D-01 4.42240D+00 + 12 1.20053D+00 -3.99469D-01 -2.19999D+00 7.85415D-01 -1.57420D+00 1.79904D+00 6.52553D-02 -1.77543D-01 -3.42032D-02 -5.47961D+00 + 13 -4.53167D-01 -1.16281D-01 5.11252D-01 -1.17773D-01 -1.55154D-01 1.78990D-01 -2.77924D-02 6.29521D-04 7.27247D-03 -1.98822D+00 + 14 5.80795D-02 7.65825D-02 -1.05162D-01 2.51115D-01 -1.61236D-01 4.88139D-01 1.87638D-02 1.10168D-02 5.02457D-03 -1.98460D+00 + 15 6.09367D-01 -9.97013D-02 -3.87081D-01 -1.65870D-01 5.18222D-01 3.53858D-01 2.08901D-02 -9.98852D-03 8.85544D-03 2.03608D+00 + 16 2.09430D-01 -1.54424D-01 -9.73978D-02 -3.05678D+00 2.04084D+00 4.64825D-01 -2.42590D-01 -8.12430D-01 -3.18324D-01 -3.97963D+00 + 17 -1.61024D-01 -1.06408D+00 -7.50760D-01 1.44996D+00 -3.91130D+00 -9.70765D-01 8.52099D-02 -1.41578D+00 -4.62550D-01 -1.38785D+00 + 18 -1.49077D-01 -1.13268D+00 -8.27590D-02 2.29101D-01 -5.08748D-01 -1.67185D+00 8.63813D-03 -5.18799D-01 -2.77519D-01 -4.42263D-01 + 19 -3.55281D-01 2.43697D-01 -5.22229D-01 -1.20886D+00 4.16449D-01 -5.47036D-01 4.82266D-02 6.42452D-03 5.75342D-03 -1.54503D-01 + 20 6.91548D-02 2.11776D-02 3.68701D-02 1.11860D+00 -4.56739D+00 3.25076D+00 1.03665D-02 -1.83205D-02 7.23859D-03 -2.74745D-01 + 21 -6.12484D-01 7.53311D-02 -4.32302D-01 -1.09102D+00 3.36201D+00 -3.66134D+00 4.45686D-02 -8.30351D-03 1.49537D-02 2.80725D-01 + 22 -1.88666D-02 -2.71260D-02 1.63673D-02 1.43455D-01 -3.52176D-01 -8.58792D-02 -3.32357D+02 4.72127D+01 -6.10655D+00 -3.39498D-01 + 23 2.50393D-02 -5.21028D-03 -6.84857D-03 1.03748D-01 -2.90226D-01 -1.55687D-01 4.36589D+01 -9.25777D+00 -1.83576D-01 8.73827D-02 + 24 1.06906D-02 8.10586D-03 9.74522D-03 2.95242D-02 -2.05257D-01 -3.39852D-02 -7.41712D+00 7.02490D-02 -5.49126D-01 3.14664D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 2.42742D+01 - 12 4.52719D+00 1.73411D+01 - 13 9.24499D-01 1.05119D+00 1.19622D+00 - 14 -4.14066D+00 -3.11524D+00 -7.77684D-01 1.71339D+00 - 15 -3.15872D+00 -3.58801D+00 -1.10750D+00 1.27695D+00 1.86395D+00 - 16 1.97285D+00 -6.59729D-01 -1.17862D-01 2.89936D-01 2.52410D-02 2.75647D+00 - 17 -3.29364D+00 9.01809D-01 1.69196D-01 -8.17249D-02 -7.76906D-02 -2.02827D-02 4.78473D+00 - 18 4.43048D-01 -1.65002D+00 1.02835D-01 -8.06074D-02 -3.93702D-02 1.58610D-02 -1.64085D+00 1.75107D+00 - 19 -1.57375D-01 -1.33286D-01 -5.27844D-02 -2.78166D-02 -3.40363D-02 -9.36694D-02 -1.41121D-01 -1.20388D-01 1.16548D+00 - 20 -7.73410D-02 -5.52486D-01 3.98966D-02 -5.77108D-02 1.48499D-01 -2.84947D-01 -1.20560D-01 -6.73900D-02 7.66871D-01 1.74426D+00 - 21 -5.56000D-01 3.70972D-01 2.10245D-02 1.46354D-01 -2.14800D-01 -1.11851D-02 -2.93481D-02 -5.52137D-02 1.08174D+00 1.29860D+00 - 22 1.44198D-01 -1.29415D-01 -1.74869D-02 -2.58317D-03 6.12526D-03 -9.78125D-02 1.75370D-02 6.56746D-03 -1.53006D-02 2.44863D-03 - 23 -4.57086D-02 4.01716D-02 3.24183D-02 1.07477D-02 -2.07230D-02 1.85912D-02 -1.72239D+00 -3.26131D-01 -3.28457D-02 1.01694D-02 - 24 1.03029D+00 -3.82727D-01 6.49379D-02 -5.61037D-02 -3.69874D-02 -6.13223D-03 5.58336D-01 -4.12949D-02 -6.37261D-02 -5.73454D-02 + 11 2.37150D+01 + 12 -3.94947D+00 1.70219D+01 + 13 -1.28673D+00 1.47739D+00 1.46794D+00 + 14 -3.89482D+00 2.90693D+00 8.34998D-01 1.54050D+00 + 15 2.89837D+00 -3.55764D+00 -1.28114D+00 -1.11383D+00 1.82780D+00 + 16 -1.99420D+00 -7.88568D-01 -1.55099D-01 -2.69839D-01 1.45612D-02 2.78965D+00 + 17 -2.95087D+00 -8.59226D-01 -1.44562D-01 -3.21897D-02 6.05716D-02 2.68450D-01 4.95814D+00 + 18 -5.00947D-01 -1.71055D+00 1.21505D-01 7.58719D-02 -2.93462D-02 2.55904D-01 1.69740D+00 1.63609D+00 + 19 1.30981D-01 -6.05386D-02 -6.93828D-02 3.36771D-02 -5.04824D-02 -3.44514D-02 1.36857D-01 -9.73690D-02 9.68197D-01 + 20 -1.28108D-01 5.13424D-01 -2.01093D-02 -4.72166D-02 -1.41385D-01 2.66065D-01 -1.46176D-01 1.15193D-01 -6.31765D-01 1.95232D+00 + 21 4.63012D-01 3.57298D-01 9.24123D-03 -1.46754D-01 -2.07423D-01 -1.47067D-03 7.17895D-02 -3.23759D-02 9.02427D-01 -1.44415D+00 + 22 -5.89968D-01 -1.98398D-01 3.05243D-02 -1.13807D-02 -3.56128D-02 -1.38641D-01 -4.08088D-01 -1.39332D-01 -2.16912D-02 -3.24721D-03 + 23 -2.85490D-02 1.62017D-02 -1.77478D-02 -1.87231D-02 6.57600D-03 4.80149D-01 -1.52741D+00 -4.72991D-01 -4.04195D-03 1.50433D-02 + 24 -4.50252D-02 -2.82884D-02 -3.06852D-03 9.50069D-03 2.00685D-02 1.75439D-01 -5.56230D-01 -2.79011D-01 -9.57900D-03 1.18663D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.86349D+00 - 22 -2.44637D-03 2.31535D-02 - 23 -2.05369D-02 -9.14043D-01 4.92363D+01 - 24 -3.68730D-02 -2.18998D+00 1.09275D+02 2.99375D+02 + 21 1.91586D+00 + 22 -1.30637D-02 3.32945D+02 + 23 -8.20907D-03 -4.51046D+01 1.36300D+01 + 24 5.86441D-03 6.87105D+00 1.58164D+00 1.25343D+00 @@ -8800,119 +20012,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - Frequency -76.26 -45.68 -30.89 -18.44 12.14 14.11 + Frequency -59.97 -10.92 6.89 9.05 13.63 27.76 - 1 0.02804 0.07993 -0.13548 0.12975 0.03084 0.12680 - 2 0.02872 0.05385 0.17174 0.01465 0.00913 0.09449 - 3 0.01959 0.09466 0.00778 -0.00358 0.03512 -0.10334 - 4 0.01622 0.02961 -0.06008 0.17244 0.00398 0.04523 - 5 0.03176 -0.03017 0.19504 0.07619 0.06856 0.05799 - 6 0.03705 0.08078 -0.09242 -0.00149 0.14128 -0.02220 - 7 0.52509 -0.34250 0.07152 0.26465 -0.08852 -0.18296 - 8 0.17298 0.19372 0.20251 0.02660 0.01323 0.11673 - 9 0.23119 0.30492 0.02823 0.00851 0.04169 -0.07015 - 10 0.01395 0.02469 -0.06105 0.17380 0.00473 0.04502 - 11 0.02198 0.09714 0.10650 -0.04887 -0.06780 0.15466 - 12 -0.02104 0.04392 0.03771 -0.01146 -0.09054 -0.16370 - 13 -0.02316 0.04516 -0.04606 0.11366 -0.16436 0.02931 - 14 -0.02268 0.05154 0.01398 -0.08622 -0.11249 0.17042 - 15 0.01044 0.09585 0.13887 -0.00194 -0.12452 -0.18706 - 16 0.01240 -0.03552 0.00157 0.22621 0.02849 -0.02289 - 17 0.03337 0.03620 0.14641 0.01399 -0.00179 0.10957 - 18 0.02352 0.06507 -0.04844 -0.00741 0.01736 -0.08078 - 19 0.00092 0.08518 -0.04403 0.10895 -0.16014 0.01709 - 20 0.00529 -0.11494 0.13872 0.09502 0.08620 0.04057 - 21 0.06505 0.14450 -0.04137 0.00704 0.19711 0.01013 - 22 -0.70152 0.19067 0.20043 0.29720 0.18549 -0.13160 - 23 0.06764 0.09052 0.16661 0.01916 0.00507 0.11226 - 24 0.26149 0.34737 0.04270 0.01162 0.04676 -0.06811 + 1 0.00506 0.08220 0.04326 0.02464 -0.22524 -0.00597 + 2 0.00368 -0.03837 0.05409 -0.21198 -0.02116 -0.07361 + 3 -0.02653 0.13138 -0.13502 -0.01268 0.02541 0.01381 + 4 0.03908 0.08189 0.05106 0.00475 -0.12957 0.06475 + 5 -0.08501 0.02472 0.07953 -0.16091 -0.03435 -0.07457 + 6 -0.01065 0.07756 -0.17029 -0.02628 -0.11485 -0.09578 + 7 0.42790 0.00419 -0.00751 -0.03684 0.01019 0.11483 + 8 -0.32061 0.01831 0.00827 -0.11443 -0.03343 0.01253 + 9 0.42703 0.05476 -0.02843 -0.18098 -0.05624 -0.13891 + 10 0.05205 0.06789 0.03417 0.00127 -0.13205 0.08226 + 11 0.02170 -0.06748 -0.02273 -0.19366 -0.01298 0.06479 + 12 0.02037 0.15085 -0.04408 -0.07006 0.14654 -0.04998 + 13 0.01415 0.14323 0.12981 0.00144 -0.02643 0.05292 + 14 0.01126 -0.07697 -0.09278 -0.15712 -0.01059 0.21270 + 15 -0.01157 0.18850 -0.05276 -0.03414 0.21509 0.07454 + 16 0.09233 0.04523 0.01210 -0.01521 -0.08211 0.15122 + 17 -0.05596 -0.01007 0.02090 -0.15919 -0.02566 0.01655 + 18 0.05298 0.09187 -0.07221 -0.09409 0.00267 -0.17631 + 19 -0.00803 0.16245 0.15500 0.00421 -0.02063 0.03481 + 20 -0.12367 0.05401 0.05329 -0.11055 -0.03989 0.00685 + 21 -0.04223 0.08611 -0.22905 0.02888 -0.15294 0.00097 + 22 0.46050 0.00043 -0.01053 -0.03971 0.01048 0.12624 + 23 -0.10839 -0.00625 -0.00899 -0.13306 -0.02199 0.06690 + 24 0.24354 0.07343 0.00423 -0.16709 0.00852 -0.32880 7 8 9 10 11 12 - Frequency 42.12 59.04 77.47 104.98 154.85 228.43 + Frequency 58.36 81.37 90.43 101.62 161.49 223.68 - 1 0.00034 -0.04174 -0.00936 -0.00128 0.00583 -0.12553 - 2 0.09688 -0.08660 -0.09741 -0.00506 -0.01207 0.00038 - 3 -0.02226 -0.09088 -0.19749 -0.00428 -0.11822 0.00154 - 4 0.00178 -0.01486 -0.01363 0.04555 0.01135 0.05357 - 5 -0.01714 -0.03568 0.02128 0.04622 0.04752 0.03542 - 6 -0.14264 -0.07177 -0.09056 -0.00760 -0.08470 -0.14765 - 7 -0.02844 -0.03452 -0.01233 -0.68801 0.01858 -0.08022 - 8 0.12151 0.22582 0.11341 0.00337 -0.02053 0.00741 - 9 0.00997 0.39197 0.10190 0.01542 -0.20799 0.00776 - 10 -0.00365 -0.02241 0.00110 0.04573 -0.01031 0.05487 - 11 -0.01218 -0.05893 0.01945 -0.04680 0.04858 -0.03430 - 12 -0.14670 -0.04305 -0.08537 0.00518 -0.08778 0.14736 - 13 -0.03428 -0.09430 0.18400 0.01801 -0.08724 -0.06410 - 14 -0.16333 -0.02855 -0.03193 -0.11685 -0.11969 0.14096 - 15 -0.01199 -0.11913 0.07186 0.05055 0.01690 -0.02961 - 16 -0.00332 -0.00071 -0.00322 0.08769 -0.00365 0.25982 - 17 -0.04570 0.00473 0.02967 0.00570 0.18125 0.00295 - 18 -0.25531 0.05367 -0.01467 0.00902 0.15742 0.00141 - 19 0.03360 0.05270 -0.19752 0.01823 0.09023 -0.06151 - 20 -0.16560 0.01875 -0.03022 0.11017 -0.12782 -0.14378 - 21 -0.00836 -0.16828 0.06404 -0.04885 0.02887 0.02798 - 22 0.00597 0.19596 0.05016 -0.48640 -0.01190 -0.07247 - 23 0.00653 0.07695 0.06355 0.00121 0.15193 0.00187 - 24 0.05325 0.44974 0.12103 0.01757 -0.27293 0.00995 + 1 -0.01450 0.01171 0.00090 -0.01082 0.00440 -0.12275 + 2 -0.07335 0.08186 -0.02579 -0.02794 0.00303 0.01700 + 3 0.01602 -0.14383 -0.06445 -0.02477 -0.14406 -0.00208 + 4 -0.06234 -0.02331 0.01542 -0.00287 0.00625 0.04776 + 5 0.08337 -0.00989 -0.05379 -0.02174 -0.05736 -0.03829 + 6 -0.05132 -0.03262 -0.06062 -0.03650 -0.10222 -0.15121 + 7 0.23221 0.10665 -0.18127 -0.39144 -0.02615 -0.00555 + 8 -0.21520 -0.04234 0.05633 -0.17212 -0.13023 0.05549 + 9 0.16564 -0.05781 -0.09108 0.77533 -0.11250 0.01249 + 10 -0.08541 -0.00933 0.02755 -0.00123 -0.01556 0.05039 + 11 -0.06867 -0.03811 -0.00629 -0.01700 -0.05446 0.02557 + 12 -0.07958 -0.03190 -0.06051 -0.03059 -0.10161 0.15353 + 13 -0.03922 0.18932 0.08152 0.02326 -0.05892 -0.08611 + 14 -0.01941 -0.06729 0.06783 0.02436 0.13413 -0.14250 + 15 -0.00142 0.08955 0.04649 0.02481 0.02343 -0.02863 + 16 -0.14827 -0.02938 0.04814 0.00481 -0.02906 0.24578 + 17 0.03647 -0.01540 -0.02431 -0.01770 -0.19918 -0.03331 + 18 -0.14404 0.00679 -0.07673 -0.04157 0.15806 0.00493 + 19 0.02145 -0.20116 -0.07045 -0.01354 0.09137 -0.04561 + 20 0.22221 0.03449 -0.00224 0.00817 0.11238 0.16055 + 21 0.06644 0.08884 0.03124 0.00056 0.02544 0.02516 + 22 0.25477 0.12768 -0.24990 -0.34575 -0.02714 -0.01968 + 23 -0.05129 0.08136 -0.32238 0.01854 -0.13848 -0.05113 + 24 0.16363 -0.25918 0.73536 -0.21564 -0.10147 -0.01455 13 14 15 16 17 18 - Frequency 280.57 284.87 329.23 443.17 571.33 629.95 + Frequency 280.82 287.42 333.17 449.39 565.86 624.79 - 1 -0.23199 0.00193 0.00087 -0.00051 -0.00138 -0.01856 - 2 0.00286 0.17316 -0.15986 0.12065 -0.00048 0.00028 - 3 -0.00097 0.11320 0.17271 -0.10715 0.00376 -0.00058 - 4 -0.09714 -0.02986 0.03347 -0.05499 0.00648 -0.20250 - 5 0.12911 -0.05080 -0.05536 -0.04309 0.00001 -0.17452 - 6 0.09018 -0.04292 0.01742 0.08141 -0.01693 0.61242 - 7 -0.01144 0.00225 -0.00404 -0.00343 0.00498 0.00492 - 8 0.00308 -0.07853 0.47571 0.38558 -0.58804 0.01171 - 9 0.00626 0.04229 -0.18207 -0.14916 0.37204 -0.01387 - 10 -0.09293 0.03169 -0.03319 0.05676 -0.01168 -0.20693 - 11 -0.12949 -0.04536 -0.05796 -0.04313 0.01257 0.16496 - 12 -0.09342 -0.04296 0.01701 0.08553 -0.04246 -0.60696 - 13 0.14474 0.13280 0.03966 -0.01407 -0.00077 -0.00802 - 14 -0.03102 -0.08137 -0.01298 0.00699 0.00418 0.02409 - 15 -0.13479 -0.11775 -0.03806 0.01317 0.00292 0.05181 - 16 -0.02343 -0.00197 -0.00199 0.00173 0.00273 0.09129 - 17 0.00040 0.03073 0.06454 -0.23269 -0.02222 0.00151 - 18 0.00206 0.13318 -0.05106 0.09885 -0.03566 0.00053 - 19 0.14110 -0.13513 -0.03719 0.01244 0.00033 -0.00740 - 20 0.03214 -0.08286 -0.01373 0.00856 0.00354 -0.02419 - 21 0.13128 -0.12260 -0.03565 0.01144 0.00069 -0.05157 - 22 -0.01645 0.00094 -0.00658 -0.00481 -0.00644 0.01180 - 23 0.00062 -0.02465 0.46694 0.38068 0.69360 -0.01362 - 24 0.00719 0.02157 -0.17530 -0.14419 -0.10833 -0.00460 + 1 0.23387 -0.02435 0.01554 -0.01441 -0.00272 -0.02133 + 2 -0.02853 -0.17436 0.15897 -0.11644 -0.00074 0.00290 + 3 0.00623 0.11295 0.17532 -0.10255 -0.00000 -0.00045 + 4 0.11129 -0.02523 0.04055 -0.05179 0.01740 -0.17931 + 5 0.11404 0.05229 0.05077 0.06075 0.00251 0.20554 + 6 -0.08700 -0.03945 0.01193 0.09490 -0.00911 0.60634 + 7 0.00070 0.01273 -0.07549 -0.05726 -0.21594 0.00902 + 8 0.00063 0.07135 -0.45490 -0.39214 -0.63094 0.00314 + 9 -0.00136 0.01450 -0.16134 -0.14236 -0.22599 0.00158 + 10 0.07213 0.04092 -0.02797 0.06160 0.01564 -0.20337 + 11 -0.13722 0.04101 0.06300 0.04589 -0.00848 -0.15312 + 12 0.09321 -0.03697 0.00936 0.09841 0.00606 -0.61398 + 13 -0.14681 0.14422 0.04631 -0.01359 -0.00129 -0.01262 + 14 -0.00792 0.06301 0.00943 -0.00474 -0.00112 -0.02280 + 15 0.13102 -0.11615 -0.04077 0.01152 -0.00019 0.05192 + 16 0.02043 -0.00588 -0.00960 0.02894 0.03639 0.09043 + 17 -0.00189 -0.02185 -0.07458 0.22725 -0.00397 -0.01225 + 18 -0.00117 0.13269 -0.04996 0.09221 0.00130 0.00188 + 19 -0.13378 -0.11895 -0.03744 0.01174 -0.00143 -0.00395 + 20 0.04494 0.09974 0.01910 -0.00879 0.00100 0.02503 + 21 -0.13565 -0.12388 -0.03919 0.01307 0.00040 -0.05225 + 22 -0.00087 0.01255 -0.07406 -0.05538 -0.04724 0.00755 + 23 -0.01173 0.07189 -0.46164 -0.40010 0.65905 -0.00798 + 24 -0.00604 0.01149 -0.16536 -0.14892 0.22292 -0.00135 19 20 21 22 23 24 - Frequency 677.51 751.42 810.34 890.18 1066.50 4239.96 + Frequency 682.01 746.83 814.00 896.72 1073.21 4232.83 - 1 0.00053 -0.10062 0.00040 0.03490 -0.00003 -0.00000 - 2 0.02734 -0.00074 -0.05170 0.00038 0.00419 0.00005 - 3 -0.06754 -0.00041 0.02275 -0.00006 0.01511 0.00003 - 4 -0.14210 0.42568 -0.44569 -0.47105 -0.52226 0.00087 - 5 -0.22821 -0.52015 0.50668 -0.40273 -0.36683 0.00198 - 6 0.59047 0.02003 0.11427 -0.26328 -0.26254 -0.00076 - 7 0.00060 0.01405 -0.00075 0.00518 0.00044 0.00481 - 8 -0.03064 0.00001 -0.01069 0.00052 0.00223 -0.24906 - 9 0.02368 -0.00703 0.00361 -0.00050 -0.00333 -0.65889 - 10 0.14391 0.41628 0.43452 -0.47939 0.52932 -0.00075 - 11 -0.23423 0.52338 0.51898 0.39169 -0.35688 0.00238 - 12 0.59471 -0.01204 0.11055 0.26449 -0.26233 -0.00104 - 13 0.00740 -0.00127 0.00333 0.01956 -0.01411 0.00001 - 14 -0.02472 -0.03123 -0.03097 -0.04068 0.03275 -0.00008 - 15 -0.02031 -0.01945 -0.02640 -0.03858 0.03014 0.00001 - 16 -0.00118 -0.02112 0.00052 0.06343 -0.00031 -0.00000 - 17 0.09291 0.00041 -0.03344 0.00076 0.03287 0.00003 - 18 -0.06300 -0.00019 -0.00326 -0.00005 0.00051 0.00010 - 19 -0.00668 -0.00193 -0.00275 0.01878 0.01348 -0.00000 - 20 -0.02559 0.03104 -0.03091 0.04109 0.03299 -0.00008 - 21 -0.02011 0.01938 -0.02652 0.03862 0.03017 0.00001 - 22 -0.00118 0.00661 0.00030 0.00128 -0.00015 -0.00498 - 23 0.02477 -0.00404 -0.00576 -0.00025 0.00447 0.24520 - 24 0.00636 -0.00598 -0.00030 -0.00026 -0.00115 0.66022 + 1 -0.00173 -0.09974 0.00671 -0.02745 -0.00110 -0.00000 + 2 -0.02226 0.01370 0.05202 0.00375 -0.00609 -0.00002 + 3 -0.06455 -0.00208 0.02144 -0.00057 0.01382 0.00001 + 4 -0.11693 0.51457 -0.51806 0.38602 -0.45579 0.00035 + 5 0.23676 0.42991 -0.44080 -0.48257 0.44491 -0.00105 + 6 0.59574 0.02545 0.09035 0.26993 -0.26351 -0.00026 + 7 0.00165 0.00863 0.00039 -0.00528 -0.00086 -0.69740 + 8 0.01587 0.00775 0.00130 -0.00445 -0.00009 0.09751 + 9 0.00672 0.00435 0.00196 -0.00310 -0.00050 -0.01306 + 10 0.15277 0.38071 0.37689 0.51097 0.56934 -0.00060 + 11 0.20021 -0.55263 -0.56290 0.35961 0.30487 -0.00093 + 12 0.60106 -0.00704 0.10848 -0.25199 -0.24285 -0.00029 + 13 0.01127 0.00135 0.00667 -0.02536 -0.01868 0.00002 + 14 0.02362 0.02917 0.02957 -0.03886 -0.03129 -0.00001 + 15 -0.02258 -0.01781 -0.02425 0.03872 0.02950 -0.00002 + 16 -0.01172 -0.02497 0.00437 -0.06201 -0.00488 -0.00002 + 17 -0.09548 0.00340 0.03210 0.00856 -0.03536 -0.00019 + 18 -0.06398 -0.00052 -0.00184 -0.00124 -0.00049 -0.00006 + 19 -0.00353 -0.00723 0.00252 -0.01242 0.00835 -0.00003 + 20 0.02580 -0.02833 0.03019 0.04403 -0.03498 -0.00000 + 21 -0.02298 0.01769 -0.02437 -0.03946 0.03000 -0.00002 + 22 0.00328 0.00640 -0.00035 -0.00423 0.00059 0.69788 + 23 0.02081 -0.00972 0.00109 0.00407 -0.00083 -0.09452 + 24 0.00774 -0.00471 0.00251 0.00300 -0.00059 0.01453 @@ -8920,30 +20132,30 @@ task dft frequencies numerical Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -76.262 || 0.056 0.153 0.134 - 2 -45.680 || 0.061 0.131 0.469 - 3 -30.890 || -0.148 0.676 -0.061 - 4 -18.440 || 0.822 0.063 -0.022 - 5 12.135 || -0.292 -0.024 0.154 - 6 14.108 || 0.021 0.554 -0.483 - 7 42.119 || -0.018 -0.345 -0.348 - 8 59.038 || -0.070 -0.033 -0.163 - 9 77.474 || -0.034 0.368 -0.640 - 10 104.977 || -0.128 0.015 -0.003 - 11 154.851 || -0.004 -0.532 0.515 - 12 228.433 || -0.257 -0.002 0.009 - 13 280.571 || 1.255 0.017 0.003 - 14 284.869 || -0.019 0.189 0.616 - 15 329.232 || 0.003 0.228 0.333 - 16 443.169 || 0.001 -0.983 -0.011 - 17 571.330 || 0.011 0.210 0.442 - 18 629.948 || 1.287 0.013 -0.009 - 19 677.509 || 0.019 -0.592 -0.877 - 20 751.419 || -2.947 -0.030 -0.008 - 21 810.337 || 0.027 -2.709 -1.763 - 22 890.184 || 0.555 0.006 0.001 - 23 1066.502 || -0.020 1.939 1.422 - 24 4239.964 || -0.005 0.497 -0.192 + 1 -59.972 || 0.234 -0.320 0.048 + 2 -10.915 || 0.481 -0.062 0.566 + 3 6.893 || 0.376 0.023 -0.531 + 4 9.045 || 0.027 0.741 0.204 + 5 13.631 || -0.334 -0.120 0.089 + 6 27.759 || -0.364 -0.224 0.221 + 7 58.359 || -0.222 0.158 -0.086 + 8 81.369 || 0.053 0.311 0.449 + 9 90.432 || 0.015 -0.152 -0.167 + 10 101.621 || -0.129 -0.112 -0.053 + 11 161.491 || -0.083 -0.531 -0.496 + 12 223.677 || -0.236 0.039 -0.000 + 13 280.818 || -1.222 0.173 -0.024 + 14 287.422 || -0.034 -0.151 0.607 + 15 333.167 || 0.087 0.280 -0.304 + 16 449.389 || -0.085 -0.936 0.028 + 17 565.862 || -0.436 0.000 -0.052 + 18 624.791 || 1.091 -0.148 0.021 + 19 682.011 || 0.087 0.476 -0.953 + 20 746.827 || -2.850 0.393 -0.056 + 21 814.003 || 0.430 2.888 -1.681 + 22 896.719 || -0.353 0.047 -0.005 + 23 1073.207 || -0.327 -2.199 1.435 + 24 4232.831 || -0.115 -0.868 -0.090 ---------------------------------------------------------------------------- @@ -8954,40 +20166,40 @@ task dft frequencies numerical Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -76.262 || 0.001929 0.044 1.880 0.303 - 2 -45.680 || 0.010447 0.241 10.185 1.644 - 3 -30.890 || 0.020941 0.483 20.414 3.294 - 4 -18.440 || 0.029511 0.681 28.769 4.643 - 5 12.135 || 0.004745 0.109 4.626 0.746 - 6 14.108 || 0.023410 0.540 22.821 3.683 - 7 42.119 || 0.010414 0.240 10.152 1.638 - 8 59.038 || 0.001402 0.032 1.366 0.221 - 9 77.474 || 0.023677 0.546 23.081 3.725 - 10 104.977 || 0.000724 0.017 0.706 0.114 - 11 154.851 || 0.023764 0.548 23.166 3.739 - 12 228.433 || 0.002867 0.066 2.795 0.451 - 13 280.571 || 0.068262 1.575 66.545 10.739 - 14 284.869 || 0.018039 0.416 17.585 2.838 - 15 329.232 || 0.007042 0.162 6.864 1.108 - 16 443.169 || 0.041905 0.967 40.851 6.593 - 17 571.330 || 0.010370 0.239 10.110 1.632 - 18 629.948 || 0.071841 1.657 70.034 11.302 - 19 677.509 || 0.048526 1.120 47.306 7.634 - 20 751.419 || 0.376591 8.688 367.120 59.247 - 21 810.337 || 0.452821 10.447 441.433 71.240 - 22 890.184 || 0.013361 0.308 13.025 2.102 - 23 1066.502 || 0.250586 5.781 244.284 39.423 - 24 4239.964 || 0.012329 0.284 12.019 1.940 + 1 -59.972 || 0.006893 0.159 6.720 1.054 + 2 -10.915 || 0.024086 0.556 23.480 3.682 + 3 6.893 || 0.018350 0.423 17.888 2.806 + 4 9.045 || 0.025604 0.591 24.960 3.915 + 5 13.631 || 0.005792 0.134 5.646 0.885 + 6 27.759 || 0.010019 0.231 9.767 1.532 + 7 58.359 || 0.003545 0.082 3.456 0.542 + 8 81.369 || 0.013063 0.301 12.734 1.997 + 9 90.432 || 0.002217 0.051 2.161 0.339 + 10 101.621 || 0.001392 0.032 1.357 0.213 + 11 161.491 || 0.023164 0.534 22.582 3.542 + 12 223.677 || 0.002471 0.057 2.409 0.378 + 13 280.818 || 0.065990 1.522 64.330 10.089 + 14 287.422 || 0.017017 0.393 16.589 2.602 + 15 333.167 || 0.007720 0.178 7.526 1.180 + 16 449.389 || 0.038315 0.884 37.351 5.858 + 17 565.862 || 0.008345 0.193 8.135 1.276 + 18 624.791 || 0.052538 1.212 51.217 8.033 + 19 682.011 || 0.049573 1.144 48.326 7.579 + 20 746.827 || 0.359006 8.283 349.977 54.889 + 21 814.003 || 0.492066 11.352 479.691 75.232 + 22 896.719 || 0.005497 0.127 5.359 0.840 + 23 1073.207 || 0.303521 7.002 295.887 46.405 + 24 4232.831 || 0.033567 0.774 32.723 5.132 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:6.0438D-34 + Projected Nuclear Hessian trans-rot subspace norm:3.6572D-34 (should be close to zero!) -------------------------------------------------------- @@ -8997,90 +20209,90 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.14852D+00 - 2 7.51848D-03 2.70533D+00 - 3 1.39231D-02 -1.41801D+00 2.60095D+00 - 4 -3.45090D+00 8.26939D-01 -9.78317D-01 2.85148D+01 - 5 1.73609D+00 -2.27775D+00 7.76343D-01 4.71024D+00 2.45247D+01 - 6 -1.35660D+00 3.28567D-01 -2.30516D+00 5.20667D+00 4.61608D+00 1.72831D+01 - 7 -1.71007D-02 -3.34999D-03 1.46895D-03 1.34868D-02 -2.59026D-01 4.18483D-02 1.57108D-01 - 8 1.02625D-02 -7.59465D-02 -1.89614D-02 -1.80785D-01 -6.16313D-01 2.93788D-01 -9.01093D-01 4.89929D+01 - 9 1.33843D-02 -3.60505D-02 4.80373D-03 -3.63587D-01 -7.22941D-01 4.28937D-01 -2.20364D+00 1.08987D+02 2.99624D+02 - 10 -3.39982D+00 -8.42493D-01 9.59753D-01 -5.86657D+00 -1.78820D+00 -1.22078D+00 9.63149D-03 1.67848D-01 3.18523D-01 2.86947D+01 - 11 -1.74845D+00 -2.34179D+00 7.87102D-01 1.63581D+00 2.17148D+00 1.68324D+00 2.40673D-01 -6.39169D-01 -9.21304D-01 -4.60806D+00 - 12 1.34055D+00 3.63434D-01 -2.30541D+00 1.20459D+00 1.64958D+00 1.64257D+00 -1.73630D-02 2.99872D-01 5.63089D-01 -5.30546D+00 - 13 -4.05869D-01 1.96948D-01 5.01089D-01 -1.26752D-01 1.46553D-01 1.45000D-01 1.06164D-02 -5.48186D-03 3.04172D-02 -1.52549D+00 - 14 1.86474D-02 3.78770D-02 3.34341D-02 -2.54705D-01 -8.66852D-02 -5.72403D-01 1.23510D-03 6.38432D-02 1.02987D-01 1.60327D+00 - 15 6.06134D-01 1.07141D-02 -3.81129D-01 -2.37905D-01 -5.36539D-01 3.61172D-01 -3.01250D-02 1.81388D-02 -8.33821D-03 1.59403D+00 - 16 2.55886D-01 1.17287D-02 -1.01325D-02 -3.52941D+00 -1.97421D+00 6.29210D-01 -1.53870D-01 7.85954D-03 -6.03353D-03 -3.59561D+00 - 17 1.48940D-03 -1.03278D+00 7.74073D-01 -1.37130D+00 -3.33235D+00 8.70816D-01 2.91302D-02 -1.11422D+00 2.67855D-01 1.33603D+00 - 18 -8.16503D-03 1.14824D+00 -1.03250D-01 3.15774D-01 4.43843D-01 -1.64487D+00 -8.52920D-03 1.14444D+00 -8.30103D-01 -3.03888D-01 - 19 -4.05358D-01 -2.07790D-01 -4.98836D-01 -1.48438D+00 -8.68548D-01 -9.86341D-01 9.91007D-03 4.97203D-03 -1.28524D-02 -1.36249D-01 - 20 -2.77507D-02 3.51813D-02 2.27847D-02 -1.54527D+00 -4.18169D+00 -3.13220D+00 8.40799D-04 6.05358D-02 7.20246D-02 2.58994D-01 - 21 -6.05609D-01 -3.97585D-03 -3.78962D-01 -1.53479D+00 -3.17753D+00 -3.59820D+00 2.14677D-02 1.13995D-02 1.76083D-02 2.42210D-01 - 22 2.58047D-02 -3.27382D-03 1.14816D-03 6.57320D-03 -1.29767D-01 1.11305D-01 2.16715D-01 8.67561D-01 2.18297D+00 3.93481D-03 - 23 2.35184D-03 8.97459D-02 6.19047D-03 2.01809D-02 -1.58559D-02 1.68352D-02 8.45948D-01 -4.49253D+01 -1.08417D+02 1.26861D-02 - 24 -1.39079D-02 3.80355D-02 2.11337D-02 3.77640D-01 1.03732D+00 -3.91785D-01 2.22063D+00 -1.12629D+02 -2.98462D+02 -3.67634D-01 + 1 3.07123D+00 + 2 -7.18871D-02 2.76204D+00 + 3 1.94707D-01 1.34806D+00 2.59566D+00 + 4 -3.55110D+00 -6.51396D-01 -1.02339D+00 2.68954D+01 + 5 -1.56776D+00 -2.04080D+00 -6.09657D-01 -5.16555D+00 2.63961D+01 + 6 -1.31116D+00 -9.18156D-02 -2.28708D+00 4.62784D+00 -5.52433D+00 1.74317D+01 + 7 -1.18312D-02 3.03184D-02 -2.48735D-02 -1.96264D-01 6.07179D-01 1.91158D-01 3.33040D+02 + 8 3.13197D-03 2.49273D-02 6.65020D-03 -7.97156D-02 -1.53176D-01 -7.02941D-02 -4.46124D+01 1.34962D+01 + 9 -9.78786D-03 4.71822D-04 1.06357D-02 -3.60338D-02 -2.10974D-02 -2.59397D-02 6.97992D+00 1.55813D+00 1.23642D+00 + 10 -2.94451D+00 9.05934D-01 7.91084D-01 -5.90322D+00 2.92758D+00 -1.51454D+00 1.70529D-01 -2.57591D-01 -7.32782D-02 3.00007D+01 + 11 1.83237D+00 -2.73007D+00 -7.83365D-01 -5.85362D-01 2.22871D+00 -1.32676D+00 2.08352D-01 -3.72540D-01 -1.59606D-01 4.43173D+00 + 12 1.19908D+00 -4.04448D-01 -2.19908D+00 7.88137D-01 -1.57096D+00 1.80246D+00 6.07563D-02 -1.81036D-01 -3.09808D-02 -5.47578D+00 + 13 -4.52372D-01 -1.16526D-01 5.12883D-01 -1.17116D-01 -1.55075D-01 1.81882D-01 -2.95949D-02 -6.89053D-03 1.25345D-02 -1.98737D+00 + 14 5.77247D-02 7.78914D-02 -1.04558D-01 2.53113D-01 -1.61459D-01 4.93391D-01 -1.71326D-03 -2.72091D-03 8.99940D-03 -1.97769D+00 + 15 6.09102D-01 -1.00505D-01 -3.86620D-01 -1.62645D-01 5.19186D-01 3.55660D-01 6.23367D-03 -8.47236D-03 1.08694D-02 2.04186D+00 + 16 2.10388D-01 -1.54133D-01 -9.62771D-02 -3.05685D+00 2.04574D+00 4.63450D-01 -2.45189D-01 -8.30732D-01 -3.06689D-01 -3.98000D+00 + 17 -1.62218D-01 -1.06189D+00 -7.52367D-01 1.45116D+00 -3.90816D+00 -9.73112D-01 6.62478D-02 -1.41938D+00 -4.58306D-01 -1.38468D+00 + 18 -1.49643D-01 -1.13391D+00 -8.33863D-02 2.28093D-01 -5.03695D-01 -1.67323D+00 2.21086D-02 -5.18286D-01 -2.74999D-01 -4.44895D-01 + 19 -3.55896D-01 2.44242D-01 -5.21579D-01 -1.21126D+00 4.21501D-01 -5.50078D-01 3.90524D-02 6.88751D-03 2.93095D-03 -1.57585D-01 + 20 6.68132D-02 2.18551D-02 3.65614D-02 1.11726D+00 -4.56872D+00 3.25042D+00 -1.95718D-02 -8.25242D-03 -1.85527D-03 -2.72735D-01 + 21 -6.12334D-01 7.43375D-02 -4.32548D-01 -1.09270D+00 3.36475D+00 -3.66218D+00 3.06177D-02 5.89458D-03 1.45808D-02 2.81522D-01 + 22 -1.84151D-02 -2.54848D-02 2.04199D-02 1.43869D-01 -3.33318D-01 -9.63301D-02 -3.32361D+02 4.71333D+01 -6.07640D+00 -3.38503D-01 + 23 2.13422D-02 -3.03334D-03 -5.93492D-03 1.04785D-01 -2.95076D-01 -1.46782D-01 4.35983D+01 -9.26232D+00 -1.88292D-01 9.91244D-02 + 24 1.14978D-02 -1.91159D-04 8.32850D-03 3.06187D-02 -1.93726D-01 -3.49440D-02 -7.32177D+00 4.99410D-02 -5.49134D-01 2.00070D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 2.43397D+01 - 12 4.53406D+00 1.72534D+01 - 13 9.16728D-01 1.04518D+00 1.19860D+00 - 14 -4.12430D+00 -3.12546D+00 -7.87596D-01 1.69744D+00 - 15 -3.14055D+00 -3.59618D+00 -1.10554D+00 1.29499D+00 1.85798D+00 - 16 1.96705D+00 -6.55650D-01 -1.16788D-01 2.85341D-01 2.75169D-02 2.75224D+00 - 17 -3.27840D+00 8.86166D-01 1.57874D-01 -8.24323D-02 -7.62873D-02 -2.30621D-02 4.79635D+00 - 18 4.70290D-01 -1.66469D+00 1.01663D-01 -8.37240D-02 -3.07128D-02 1.54849D-02 -1.64150D+00 1.75848D+00 - 19 -1.52968D-01 -1.27420D-01 -5.18991D-02 -2.32200D-02 -3.70566D-02 -9.47728D-02 -1.44264D-01 -1.08791D-01 1.16486D+00 - 20 -6.39199D-02 -5.82942D-01 2.72402D-02 -7.57733D-02 1.54763D-01 -2.82042D-01 -1.08660D-01 -7.70972D-02 7.69199D-01 1.73647D+00 - 21 -5.55424D-01 3.69009D-01 3.15262D-02 1.53125D-01 -2.12556D-01 -2.00365D-02 -4.77381D-02 -4.39081D-02 1.08212D+00 1.31069D+00 - 22 1.39660D-01 -1.10340D-01 -4.89438D-03 -1.25499D-02 1.68437D-02 -9.97590D-02 2.71444D-02 -3.86427D-03 -6.21296D-03 1.43088D-03 - 23 7.23336D-03 3.96396D-03 1.21899D-02 -1.40159D-02 6.84713D-03 2.05082D-02 -1.70092D+00 -3.32810D-01 -2.28141D-02 -2.76114D-03 - 24 1.13814D+00 -4.69240D-01 2.28143D-02 -9.32329D-02 -1.14326D-02 -1.38538D-03 5.91084D-01 -3.07329D-02 -2.75467D-02 -8.01309D-02 + 11 2.37267D+01 + 12 -3.94891D+00 1.70177D+01 + 13 -1.28491D+00 1.47795D+00 1.46818D+00 + 14 -3.88783D+00 2.90216D+00 8.34970D-01 1.54472D+00 + 15 2.90239D+00 -3.55996D+00 -1.28057D+00 -1.11483D+00 1.82647D+00 + 16 -1.99505D+00 -7.87103D-01 -1.52478D-01 -2.69710D-01 1.66665D-02 2.78932D+00 + 17 -2.94784D+00 -8.58317D-01 -1.43094D-01 -3.34956D-02 6.01443D-02 2.68864D-01 4.95852D+00 + 18 -5.01147D-01 -1.71008D+00 1.22439D-01 7.45152D-02 -2.96558D-02 2.55057D-01 1.69896D+00 1.63696D+00 + 19 1.33280D-01 -6.01103D-02 -6.89939D-02 3.31288D-02 -4.93591D-02 -3.32279D-02 1.39824D-01 -9.76372D-02 9.69545D-01 + 20 -1.24640D-01 5.15608D-01 -2.00437D-02 -4.78853D-02 -1.40800D-01 2.67500D-01 -1.46821D-01 1.16425D-01 -6.29324D-01 1.95073D+00 + 21 4.64192D-01 3.60961D-01 1.23514D-02 -1.46504D-01 -2.06355D-01 -1.80593D-03 6.79827D-02 -3.27981D-02 9.03461D-01 -1.44584D+00 + 22 -5.86963D-01 -2.01015D-01 3.82393D-02 -4.84397D-03 -2.75529D-02 -1.42608D-01 -4.05479D-01 -1.48878D-01 -1.95992D-02 6.30475D-03 + 23 -1.50427D-02 1.50095D-02 -1.82834D-02 -1.44859D-02 6.31762D-03 4.83150D-01 -1.53000D+00 -4.71523D-01 -1.97136D-03 1.07221D-02 + 24 -5.82024D-02 -3.45528D-02 -2.49413D-03 2.70054D-03 1.71342D-02 1.72196D-01 -5.45874D-01 -2.75953D-01 -1.24831D-02 1.84765D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.85908D+00 - 22 -1.64531D-02 -2.79080D-03 - 23 -4.22567D-03 -9.11098D-01 4.92292D+01 - 24 -1.69999D-02 -2.17780D+00 1.09251D+02 2.99424D+02 + 21 1.91284D+00 + 22 -1.53947D-02 3.32931D+02 + 23 -8.99551D-03 -4.50798D+01 1.36272D+01 + 24 1.19424D-02 6.82599D+00 1.58689D+00 1.24803D+00 center of mass -------------- - x = 0.00580216 y = -0.48696955 z = 0.02428617 + x = 0.07791703 y = 0.51576163 z = 0.01939574 moments of inertia (a.u.) ------------------ - 293.200073380462 0.084625529460 -0.001921478292 - 0.084625529460 284.468151947838 1.549408875885 - -0.001921478292 1.549408875885 411.270720363430 + 292.500981783725 -1.291103512098 -2.427345113147 + -1.291103512098 283.482210670311 0.456647057156 + -2.427345113147 0.456647057156 414.571010268443 Rotational Constants -------------------- - A= 0.211638 cm-1 ( 0.304493 K) - B= 0.205321 cm-1 ( 0.295404 K) - C= 0.146369 cm-1 ( 0.210588 K) + A= 0.212496 cm-1 ( 0.305727 K) + B= 0.205720 cm-1 ( 0.295978 K) + C= 0.145193 cm-1 ( 0.208896 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 16.550 kcal/mol ( 0.026374 au) - Thermal correction to Energy = 21.929 kcal/mol ( 0.034946 au) - Thermal correction to Enthalpy = 22.521 kcal/mol ( 0.035890 au) + Zero-Point correction to Energy = 16.715 kcal/mol ( 0.026637 au) + Thermal correction to Energy = 22.540 kcal/mol ( 0.035920 au) + Thermal correction to Enthalpy = 23.132 kcal/mol ( 0.036864 au) - Total Entropy = 85.192 cal/mol-K + Total Entropy = 88.200 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - - Rotational = 25.031 cal/mol-K (symmetry # = 1) - - Vibrational = 23.846 cal/mol-K + - Rotational = 25.034 cal/mol-K (symmetry # = 1) + - Vibrational = 26.852 cal/mol-K - Cv (constant volume heat capacity) = 27.069 cal/mol-K + Cv (constant volume heat capacity) = 28.997 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 21.110 cal/mol-K + - Vibrational = 23.038 cal/mol-K @@ -9091,119 +20303,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - P.Frequency -71.34 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00 - 1 0.01142 0.14889 -0.05236 -0.02022 0.14808 -0.11484 - 2 0.00699 -0.02763 0.10970 0.03364 0.15688 0.10855 - 3 -0.00270 -0.10139 -0.08270 -0.00982 0.11128 0.05393 - 4 0.01277 0.05614 0.01952 -0.06919 0.10609 -0.12304 - 5 0.01635 -0.01116 0.17758 -0.02893 0.08805 0.09458 - 6 0.00283 0.05778 -0.11990 -0.00192 0.10185 0.05152 - 7 0.59711 -0.11499 0.20584 -0.25414 0.01611 -0.11089 - 8 0.03521 0.04736 0.13273 0.12275 0.01558 0.00312 - 9 0.03563 0.02701 -0.04870 0.14147 -0.12055 -0.12071 - 10 0.01241 0.05590 0.02072 -0.07109 0.10575 -0.12255 - 11 -0.00928 0.01116 0.05837 0.16242 0.12185 0.04477 - 12 -0.02050 -0.19867 -0.02915 0.05509 0.00913 -0.02771 - 13 -0.00458 -0.04987 0.00648 0.04258 0.08025 -0.18077 - 14 -0.02942 0.05372 0.04414 0.24869 0.05810 -0.01905 - 15 -0.00327 -0.29134 -0.02118 0.01949 0.06259 0.01064 - 16 0.02080 0.00526 0.08866 -0.14838 0.07614 -0.11245 - 17 0.00249 0.01315 0.12227 0.08204 0.08001 0.05122 - 18 -0.01055 -0.03105 -0.06412 0.07294 -0.01555 -0.04160 - 19 -0.00416 -0.04953 0.00479 0.04526 0.08073 -0.18147 - 20 0.01365 0.02226 0.21216 -0.02102 0.01044 0.05115 - 21 0.00849 0.07013 -0.14910 -0.06087 0.19328 0.12231 - 22 -0.78572 -0.04924 0.19376 -0.28791 0.03684 -0.08534 - 23 0.00150 0.02514 0.12668 0.09534 0.05699 0.03447 - 24 0.03796 0.03583 -0.04651 0.15152 -0.13596 -0.13230 + 1 -0.11853 -0.01231 0.05524 0.17350 -0.09994 0.05188 + 2 0.02470 0.07133 0.01748 -0.03693 -0.16345 -0.14509 + 3 0.03039 0.02162 -0.09964 -0.02685 -0.05104 0.14977 + 4 -0.14008 0.01546 -0.02379 0.10537 -0.04961 0.00985 + 5 0.07178 -0.07166 -0.00137 0.01652 -0.17985 -0.09068 + 6 0.02388 0.10142 0.04265 0.03535 -0.11701 0.16953 + 7 -0.28776 0.16566 -0.11052 -0.10917 0.06085 -0.03330 + 8 0.00908 -0.12866 -0.01620 -0.04933 -0.15047 -0.01848 + 9 0.13866 0.34840 0.04384 0.12614 -0.15012 -0.06955 + 10 -0.16036 0.03450 -0.01769 0.08590 -0.04372 0.01362 + 11 -0.06573 0.06609 0.00851 -0.13358 -0.12342 -0.08596 + 12 0.09297 0.09537 -0.19138 -0.02107 -0.02505 0.01542 + 13 -0.07353 -0.03947 -0.12900 0.12195 -0.02500 -0.04840 + 14 -0.14204 0.01079 -0.00728 -0.21404 -0.08808 -0.00632 + 15 0.07230 -0.00478 -0.27608 -0.07739 0.02118 0.05478 + 16 -0.20523 0.08089 -0.05254 0.01599 -0.00578 -0.00407 + 17 -0.00122 -0.04174 -0.00310 -0.06223 -0.14858 -0.06291 + 18 0.09328 0.19489 -0.04136 0.05015 -0.09664 0.02130 + 19 -0.04491 -0.06633 -0.13763 0.14941 -0.03329 -0.05373 + 20 0.05198 -0.18359 -0.02121 -0.00224 -0.16771 -0.01295 + 21 -0.02519 0.00377 0.05415 0.00223 -0.10858 0.27224 + 22 -0.29350 0.17105 -0.10882 -0.11470 0.06253 -0.03225 + 23 -0.02975 -0.08979 -0.01342 -0.09172 -0.13453 -0.01713 + 24 0.15818 0.34672 -0.02222 0.11022 -0.12417 -0.11308 7 8 9 10 11 12 - P.Frequency 0.00 47.59 76.98 102.05 151.32 228.67 + P.Frequency 72.44 76.45 84.68 93.73 161.44 223.75 - 1 0.00243 -0.00051 -0.00006 0.01365 0.00078 -0.12789 - 2 -0.07330 0.10386 -0.05542 -0.00006 -0.01379 0.00052 - 3 0.06620 0.00304 -0.16950 -0.00417 -0.13301 0.00055 - 4 0.02134 0.00334 -0.00932 0.05659 0.00937 0.05244 - 5 0.04018 0.02010 0.04583 0.05174 0.05534 0.03544 - 6 0.15857 -0.09100 -0.07344 -0.00034 -0.09123 -0.14891 - 7 0.10790 -0.03990 0.00008 -0.69529 0.01035 -0.07622 - 8 0.09615 0.36848 0.10090 -0.00032 0.03766 0.00378 - 9 0.34506 0.42016 0.05434 0.00360 -0.12682 0.00093 - 10 0.02236 -0.00598 0.00637 0.05738 -0.01254 0.05375 - 11 -0.06244 0.02808 0.04873 -0.04806 0.05703 -0.03420 - 12 0.10810 -0.09284 -0.07277 -0.00554 -0.09325 0.14720 - 13 -0.04868 -0.04930 0.20229 0.02146 -0.08757 -0.06409 - 14 0.00057 -0.10010 -0.00867 -0.11959 -0.11443 0.14044 - 15 0.01060 0.01143 0.09983 0.03672 0.01660 -0.02836 - 16 0.06030 -0.00448 -0.00189 0.09928 -0.00482 0.25868 - 17 0.01890 0.02068 0.04414 0.00590 0.19586 0.00364 - 18 0.21880 -0.13129 -0.02751 0.00007 0.16971 0.00119 - 19 -0.05011 0.05112 -0.20284 0.01585 0.08986 -0.06081 - 20 0.14522 -0.10349 -0.01782 0.11344 -0.11446 -0.14558 - 21 0.08174 0.00978 0.10077 -0.03311 0.01709 0.02646 - 22 0.13190 0.06454 0.02024 -0.46459 0.00505 -0.07100 - 23 0.04687 0.13360 0.06752 -0.00123 0.17593 0.00176 - 24 0.36374 0.50882 0.06687 0.00565 -0.17878 0.00179 + 1 -0.00864 0.01459 0.00391 0.00873 0.00421 0.12314 + 2 -0.06015 0.09768 0.01519 -0.00360 0.00436 -0.01656 + 3 0.01676 -0.06896 -0.14338 -0.01200 -0.14428 0.00210 + 4 -0.03753 -0.03178 -0.00509 0.01049 0.00624 -0.04741 + 5 0.04732 0.03477 -0.05036 -0.01548 -0.05652 0.03822 + 6 -0.03697 0.03941 -0.08646 -0.00172 -0.10207 0.15137 + 7 0.43602 0.33004 -0.11056 -0.04850 -0.02200 0.01006 + 8 -0.27385 0.06223 -0.14222 0.23453 -0.12989 -0.05708 + 9 0.17922 -0.43420 0.31954 -0.60814 -0.11837 -0.01425 + 10 -0.05505 -0.03000 0.01195 0.01532 -0.01540 -0.05001 + 11 -0.04903 -0.02902 -0.03583 0.00484 -0.05305 -0.02512 + 12 -0.04800 0.03167 -0.08187 -0.01602 -0.10171 -0.15351 + 13 -0.05139 0.08102 0.18623 0.01788 -0.05893 0.08581 + 14 -0.02814 -0.13601 0.02314 0.02368 0.13520 0.14306 + 15 -0.02587 0.01514 0.10264 0.00130 0.02276 0.02817 + 16 -0.09587 -0.06664 0.01505 0.02086 -0.02876 -0.24508 + 17 0.01057 0.00119 -0.03119 -0.00311 -0.19810 0.03352 + 18 -0.08364 0.09877 -0.08403 -0.01365 0.15808 -0.00506 + 19 0.04152 -0.11610 -0.17538 -0.02404 0.09124 0.04519 + 20 0.13488 0.00603 0.04285 -0.01348 0.11259 -0.16102 + 21 0.02356 0.04370 0.08400 0.01647 0.02480 -0.02496 + 22 0.45277 0.33833 -0.10379 -0.14045 -0.02284 0.02436 + 23 -0.12238 0.14861 -0.11960 -0.24829 -0.13673 0.05095 + 24 0.38739 -0.25406 0.13262 0.68079 -0.10496 0.01462 13 14 15 16 17 18 - P.Frequency 280.58 285.23 329.84 442.87 570.84 629.73 + P.Frequency 280.79 287.37 332.64 448.99 565.59 624.76 - 1 -0.23202 0.00183 0.00232 0.00085 0.00077 0.01902 - 2 0.00042 0.16916 -0.16202 0.12012 0.00023 0.00016 - 3 0.00086 0.11719 0.16869 -0.10755 -0.00378 0.00012 - 4 -0.09688 -0.02977 0.03491 -0.05472 -0.00687 0.20137 - 5 0.12826 -0.05264 -0.05549 -0.04342 -0.00120 0.17372 - 6 0.09106 -0.04159 0.01722 0.08140 0.01922 -0.60916 - 7 -0.00672 0.00235 -0.00305 -0.00532 -0.00451 -0.00499 - 8 0.00407 -0.08094 0.47976 0.38498 0.59253 -0.01017 - 9 0.00068 0.02557 -0.18166 -0.14883 -0.36559 0.00713 - 10 -0.09316 0.03144 -0.03360 0.05600 0.01133 0.20666 - 11 -0.13071 -0.04833 -0.05604 -0.04358 -0.01011 -0.16775 - 12 -0.09264 -0.04221 0.01751 0.08576 0.03778 0.61056 - 13 0.14450 0.13411 0.03621 -0.01439 0.00088 0.00811 - 14 -0.03213 -0.08325 -0.01210 0.00688 -0.00341 -0.02416 - 15 -0.13419 -0.11893 -0.03454 0.01420 -0.00310 -0.05198 - 16 -0.02350 -0.00185 -0.00130 0.00212 -0.00214 -0.09099 - 17 -0.00115 0.02803 0.06613 -0.23274 0.02200 -0.00034 - 18 0.00159 0.13197 -0.05297 0.09898 0.03626 -0.00113 - 19 0.14127 -0.13479 -0.03623 0.01288 -0.00057 0.00750 - 20 0.03215 -0.08482 -0.01248 0.00825 -0.00289 0.02353 - 21 0.13174 -0.12224 -0.03498 0.01244 -0.00170 0.05179 - 22 -0.01393 0.00085 -0.00523 -0.00617 0.00744 -0.01070 - 23 0.00333 -0.02082 0.47042 0.38075 -0.69211 0.00988 - 24 0.00098 0.00257 -0.17468 -0.14411 0.11589 -0.00017 + 1 0.23356 -0.02616 0.01605 -0.01433 -0.00275 0.02130 + 2 -0.03066 -0.17457 0.15882 -0.11667 -0.00027 -0.00300 + 3 0.00647 0.11287 0.17511 -0.10319 0.00009 0.00031 + 4 0.11108 -0.02619 0.04069 -0.05217 0.01602 0.17904 + 5 0.11397 0.05114 0.05184 0.06097 0.00307 -0.20511 + 6 -0.08758 -0.03869 0.01238 0.09562 -0.00660 -0.60531 + 7 0.00160 0.01101 -0.06598 -0.05388 -0.21176 -0.01023 + 8 0.00169 0.07290 -0.45909 -0.39308 -0.62862 -0.00831 + 9 0.00027 0.01720 -0.16520 -0.14198 -0.22720 -0.00180 + 10 0.07255 0.04024 -0.02696 0.06182 0.01453 0.20362 + 11 -0.13733 0.04182 0.06357 0.04553 -0.01017 0.15349 + 12 0.09279 -0.03780 0.00993 0.09784 0.00299 0.61510 + 13 -0.14590 0.14519 0.04654 -0.01356 -0.00115 0.01262 + 14 -0.00767 0.06308 0.01016 -0.00459 -0.00065 0.02277 + 15 0.13000 -0.11698 -0.04077 0.01173 -0.00004 -0.05199 + 16 0.02050 -0.00632 -0.00796 0.02979 0.03747 -0.09026 + 17 -0.00257 -0.02185 -0.07304 0.22796 -0.00409 0.01228 + 18 -0.00011 0.13307 -0.04954 0.09250 0.00115 -0.00196 + 19 -0.13477 -0.11785 -0.03797 0.01183 -0.00135 0.00395 + 20 0.04552 0.09910 0.01954 -0.00864 0.00122 -0.02493 + 21 -0.13650 -0.12231 -0.04041 0.01255 -0.00011 0.05226 + 22 0.00005 0.01069 -0.06381 -0.05135 -0.04303 -0.00773 + 23 -0.01041 0.07251 -0.46030 -0.39603 0.66205 0.01033 + 24 -0.00454 0.01307 -0.16609 -0.14610 0.22322 0.00154 19 20 21 22 23 24 - P.Frequency 675.70 752.02 811.35 891.36 1066.37 4239.96 + P.Frequency 682.18 746.64 814.03 896.50 1073.24 4232.83 - 1 -0.00008 -0.09994 0.00037 -0.03495 -0.00002 -0.00001 - 2 0.02695 -0.00068 -0.05192 -0.00036 0.00437 0.00005 - 3 -0.06832 -0.00050 0.02280 0.00013 0.01514 0.00001 - 4 -0.14480 0.42497 -0.44464 0.47259 -0.52256 0.00085 - 5 -0.22595 -0.52253 0.50710 0.40089 -0.36787 0.00201 - 6 0.59506 0.01655 0.10854 0.26324 -0.26140 -0.00089 - 7 0.00216 0.01357 -0.00042 -0.00501 0.00022 0.00492 - 8 -0.03121 0.00186 -0.00699 -0.00035 0.00187 -0.24900 - 9 0.02149 -0.00227 0.00626 0.00033 -0.00329 -0.65884 - 10 0.14552 0.41392 0.43441 0.48244 0.52879 -0.00077 - 11 -0.22858 0.52423 0.52206 -0.38882 -0.35789 0.00232 - 12 0.59124 -0.01099 0.10686 -0.26491 -0.26095 -0.00111 - 13 0.00747 -0.00096 0.00316 -0.01936 -0.01404 0.00000 - 14 -0.02571 -0.03119 -0.03067 0.04028 0.03287 -0.00009 - 15 -0.02110 -0.01987 -0.02609 0.03830 0.03000 -0.00001 - 16 -0.00092 -0.02087 0.00051 -0.06336 -0.00027 0.00000 - 17 0.09207 -0.00007 -0.03353 -0.00101 0.03302 0.00003 - 18 -0.06352 0.00035 -0.00277 0.00010 0.00045 0.00009 - 19 -0.00684 -0.00170 -0.00257 -0.01867 0.01343 -0.00001 - 20 -0.02666 0.03165 -0.03026 -0.04069 0.03308 -0.00007 - 21 -0.02130 0.01975 -0.02618 -0.03833 0.03011 -0.00002 - 22 -0.00029 0.00704 0.00038 -0.00091 -0.00021 -0.00487 - 23 0.02180 -0.00155 -0.00314 0.00069 0.00449 0.24522 - 24 0.00518 -0.00137 0.00279 -0.00001 -0.00133 0.66028 + 1 -0.00187 -0.09988 0.00673 -0.02742 -0.00112 -0.00000 + 2 -0.02230 0.01373 0.05201 0.00372 -0.00607 -0.00002 + 3 -0.06445 -0.00205 0.02146 -0.00058 0.01383 0.00002 + 4 -0.11741 0.51496 -0.51768 0.38615 -0.45553 0.00035 + 5 0.23694 0.42903 -0.44168 -0.48268 0.44483 -0.00099 + 6 0.59690 0.02546 0.09012 0.26996 -0.26324 -0.00028 + 7 0.00129 0.00875 0.00090 -0.00546 -0.00097 -0.69743 + 8 0.01629 0.00762 0.00249 -0.00542 -0.00044 0.09760 + 9 0.00606 0.00452 0.00218 -0.00283 -0.00073 -0.01322 + 10 0.15267 0.38137 0.37737 0.50970 0.56959 -0.00061 + 11 0.19924 -0.55233 -0.56248 0.36100 0.30521 -0.00090 + 12 0.60026 -0.00743 0.10757 -0.25185 -0.24280 -0.00029 + 13 0.01131 0.00129 0.00661 -0.02535 -0.01869 0.00003 + 14 0.02371 0.02912 0.02945 -0.03880 -0.03126 0.00000 + 15 -0.02255 -0.01772 -0.02420 0.03883 0.02954 -0.00002 + 16 -0.01155 -0.02507 0.00424 -0.06205 -0.00488 -0.00003 + 17 -0.09537 0.00349 0.03209 0.00856 -0.03532 -0.00018 + 18 -0.06393 -0.00048 -0.00186 -0.00130 -0.00049 -0.00007 + 19 -0.00356 -0.00729 0.00245 -0.01249 0.00837 -0.00002 + 20 0.02588 -0.02831 0.03024 0.04410 -0.03494 0.00001 + 21 -0.02297 0.01763 -0.02443 -0.03952 0.03001 -0.00002 + 22 0.00293 0.00649 -0.00000 -0.00413 0.00052 0.69786 + 23 0.02144 -0.00988 0.00064 0.00475 -0.00057 -0.09443 + 24 0.00729 -0.00434 0.00226 0.00264 -0.00069 0.01438 @@ -9211,30 +20423,30 @@ task dft frequencies numerical Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -71.339 || 0.085 0.020 -0.023 - 2 0.000 || -0.038 0.097 -0.367 - 3 0.000 || 0.207 0.618 -0.386 - 4 0.000 || -0.272 0.452 0.079 - 5 0.000 || 0.417 0.342 0.303 - 6 0.000 || 0.711 -0.209 -0.087 - 7 0.000 || 0.039 0.163 0.573 - 8 47.589 || -0.014 0.014 -0.011 - 9 76.977 || -0.006 0.456 -0.564 - 10 102.053 || -0.094 0.016 -0.015 - 11 151.320 || -0.003 0.613 -0.530 - 12 228.666 || -0.256 -0.002 0.001 - 13 280.583 || 1.257 0.008 0.006 - 14 285.232 || -0.013 0.172 0.621 - 15 329.840 || -0.005 0.235 0.316 - 16 442.871 || 0.003 -0.981 -0.010 - 17 570.838 || -0.009 -0.208 -0.438 - 18 629.733 || -1.281 -0.014 0.000 - 19 675.698 || 0.023 -0.619 -0.897 - 20 752.019 || -2.947 -0.023 0.000 - 21 811.349 || 0.021 -2.700 -1.756 - 22 891.360 || -0.568 -0.009 -0.002 - 23 1066.369 || -0.018 1.940 1.422 - 24 4239.964 || -0.005 0.498 -0.192 + 1 -0.000 || -0.614 -0.086 0.253 + 2 -0.000 || 0.027 -0.246 0.385 + 3 -0.000 || 0.386 0.031 0.386 + 4 -0.000 || 0.417 -0.388 -0.002 + 5 -0.000 || 0.145 0.687 0.322 + 6 0.000 || -0.102 -0.224 0.491 + 7 72.441 || -0.072 0.032 0.010 + 8 76.446 || -0.037 -0.166 -0.178 + 9 84.677 || -0.047 -0.335 -0.447 + 10 93.729 || 0.032 0.005 -0.013 + 11 161.442 || -0.081 -0.525 -0.498 + 12 223.750 || 0.236 -0.038 -0.000 + 13 280.790 || -1.222 0.169 -0.021 + 14 287.374 || -0.025 -0.154 0.609 + 15 332.642 || 0.085 0.272 -0.303 + 16 448.988 || -0.088 -0.940 0.030 + 17 565.591 || -0.427 0.004 -0.055 + 18 624.756 || -1.092 0.150 -0.023 + 19 682.183 || 0.088 0.480 -0.955 + 20 746.637 || -2.851 0.394 -0.056 + 21 814.025 || 0.431 2.887 -1.680 + 22 896.497 || -0.350 0.044 -0.004 + 23 1073.237 || -0.328 -2.199 1.435 + 24 4232.831 || -0.115 -0.868 -0.090 ---------------------------------------------------------------------------- @@ -9245,156 +20457,43 @@ task dft frequencies numerical Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -71.339 || 0.000354 0.008 0.345 0.056 - 2 0.000 || 0.006311 0.146 6.152 0.993 - 3 0.000 || 0.024836 0.573 24.212 3.907 - 4 0.000 || 0.012344 0.285 12.034 1.942 - 5 0.000 || 0.016583 0.383 16.166 2.609 - 6 0.000 || 0.024166 0.558 23.558 3.802 - 7 0.000 || 0.015442 0.356 15.054 2.429 - 8 47.589 || 0.000022 0.001 0.021 0.003 - 9 76.977 || 0.022791 0.526 22.218 3.586 - 10 102.053 || 0.000407 0.009 0.397 0.064 - 11 151.320 || 0.028487 0.657 27.771 4.482 - 12 228.666 || 0.002851 0.066 2.779 0.449 - 13 280.583 || 0.068469 1.580 66.747 10.772 - 14 285.232 || 0.017976 0.415 17.524 2.828 - 15 329.840 || 0.006740 0.155 6.571 1.060 - 16 442.871 || 0.041727 0.963 40.678 6.565 - 17 570.838 || 0.010191 0.235 9.934 1.603 - 18 629.733 || 0.071085 1.640 69.297 11.183 - 19 675.698 || 0.051522 1.189 50.226 8.106 - 20 752.019 || 0.376412 8.684 366.945 59.219 - 21 811.349 || 0.449580 10.372 438.273 70.730 - 22 891.360 || 0.013983 0.323 13.631 2.200 - 23 1066.369 || 0.250885 5.788 244.575 39.471 - 24 4239.964 || 0.012340 0.285 12.029 1.941 + 1 -0.000 || 0.019404 0.448 18.916 2.967 + 2 -0.000 || 0.009078 0.209 8.850 1.388 + 3 -0.000 || 0.012943 0.299 12.617 1.979 + 4 -0.000 || 0.014075 0.325 13.721 2.152 + 5 -0.000 || 0.025842 0.596 25.192 3.951 + 6 0.000 || 0.013089 0.302 12.759 2.001 + 7 72.441 || 0.000274 0.006 0.267 0.042 + 8 76.446 || 0.002630 0.061 2.564 0.402 + 9 84.677 || 0.013647 0.315 13.304 2.086 + 10 93.729 || 0.000053 0.001 0.051 0.008 + 11 161.442 || 0.022989 0.530 22.411 3.515 + 12 223.750 || 0.002484 0.057 2.422 0.380 + 13 280.790 || 0.066014 1.523 64.354 10.093 + 14 287.374 || 0.017120 0.395 16.690 2.618 + 15 332.642 || 0.007478 0.173 7.290 1.143 + 16 448.988 || 0.038686 0.893 37.713 5.915 + 17 565.591 || 0.008026 0.185 7.825 1.227 + 18 624.756 || 0.052725 1.216 51.399 8.061 + 19 682.183 || 0.049813 1.149 48.560 7.616 + 20 746.637 || 0.359183 8.287 350.149 54.916 + 21 814.025 || 0.491683 11.344 479.317 75.174 + 22 896.497 || 0.005406 0.125 5.270 0.826 + 23 1073.237 || 0.303536 7.003 295.902 46.408 + 24 4232.831 || 0.033573 0.775 32.729 5.133 ---------------------------------------------------------------------------- - - - - =============================================================================== - Negative Nuclear Hessian Mode 1 Eigenvalue = -71.34 cm**(-1) - ------------------------------------------------------------------------------- - Raw step length: 0.524 angstroms ; The Raw step for this mode is: - 1 li 3.0000 -0.00604422 -0.00369993 0.00143041 - 2 h 1.0000 -0.00675742 -0.00865349 -0.00149814 - 3 h 1.0000 -0.31597853 -0.01863457 -0.01885264 - 4 h 1.0000 -0.00656728 0.00491243 0.01084619 - 5 li 3.0000 0.00242566 0.01556705 0.00172856 - 6 li 3.0000 -0.01100529 -0.00131752 0.00558460 - 7 li 3.0000 0.00220138 -0.00722110 -0.00449266 - 8 h 1.0000 0.41578257 -0.00079583 -0.02008821 - - - Geometry after 100.0% step for mode 1; Step length = 0.524 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.786 - 1 li 3.0000 0.00398269 -0.94736835 1.43368591 - 2 h 1.0000 -1.37962688 0.01555587 0.52479494 - 3 h 1.0000 -0.34538559 3.11541151 -1.04938710 - 4 h 1.0000 1.36659301 0.05650776 0.53689167 - 5 li 3.0000 1.95049858 -1.20169373 -0.71117653 - 6 li 3.0000 -0.02337008 1.28623694 0.09832963 - 7 li 3.0000 -1.92033447 -1.26309770 -0.71708819 - 8 h 1.0000 0.38117645 3.40566739 -0.32528720 - - - Geometry after -100.0% step for mode 1; Step length = 0.524 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.786 - 1 li 3.0000 0.01607113 -0.93996849 1.43082509 - 2 h 1.0000 -1.36611204 0.03286285 0.52779123 - 3 h 1.0000 0.28657147 3.15268065 -1.01168181 - 4 h 1.0000 1.37972757 0.04668289 0.51519928 - 5 li 3.0000 1.94564726 -1.23282784 -0.71463365 - 6 li 3.0000 -0.00135950 1.28887198 0.08716042 - 7 li 3.0000 -1.92473724 -1.24865550 -0.70810287 - 8 h 1.0000 -0.45038869 3.40725905 -0.28511078 - - - Geometry after 50.0% step for mode 1; Step length = 0.262 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.393 - 1 li 3.0000 0.00700480 -0.94551839 1.43297070 - 2 h 1.0000 -1.37624817 0.01988262 0.52554401 - 3 h 1.0000 -0.18739633 3.12472880 -1.03996078 - 4 h 1.0000 1.36987665 0.05405154 0.53146857 - 5 li 3.0000 1.94928575 -1.20947725 -0.71204081 - 6 li 3.0000 -0.01786743 1.28689570 0.09553733 - 7 li 3.0000 -1.92143517 -1.25948715 -0.71484186 - 8 h 1.0000 0.17328517 3.40606530 -0.31524309 - - - Geometry after -50.0% step for mode 1; Step length = 0.262 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.393 - 1 li 3.0000 0.01304902 -0.94181846 1.43154029 - 2 h 1.0000 -1.36949075 0.02853611 0.52704216 - 3 h 1.0000 0.12858220 3.14336337 -1.02110813 - 4 h 1.0000 1.37644393 0.04913911 0.52062238 - 5 li 3.0000 1.94686009 -1.22504431 -0.71376937 - 6 li 3.0000 -0.00686214 1.28821322 0.08995272 - 7 li 3.0000 -1.92363655 -1.25226605 -0.71034920 - 8 h 1.0000 -0.24249740 3.40686113 -0.29515489 - - - Geometry after 25.5% step for mode 1; Step length = 0.133 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.200 - 1 li 3.0000 0.00848838 -0.94461022 1.43261960 - 2 h 1.0000 -1.37458953 0.02200666 0.52591174 - 3 h 1.0000 -0.10983788 3.12930274 -1.03533330 - 4 h 1.0000 1.37148862 0.05284576 0.52880632 - 5 li 3.0000 1.94869036 -1.21329826 -0.71246509 - 6 li 3.0000 -0.01516613 1.28721909 0.09416656 - 7 li 3.0000 -1.92197551 -1.25771470 -0.71373911 - 8 h 1.0000 0.07122933 3.40626064 -0.31031235 - - - Geometry after -25.5% step for mode 1; Step length = 0.133 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.200 - 1 li 3.0000 0.01156544 -0.94272662 1.43189139 - 2 h 1.0000 -1.37114939 0.02641207 0.52667443 - 3 h 1.0000 0.05102375 3.13878942 -1.02573560 - 4 h 1.0000 1.37483196 0.05034489 0.52328463 - 5 li 3.0000 1.94745548 -1.22122330 -0.71334508 - 6 li 3.0000 -0.00956344 1.28788983 0.09132349 - 7 li 3.0000 -1.92309621 -1.25403850 -0.71145194 - 8 h 1.0000 -0.14044157 3.40666579 -0.30008563 - - - Geometry after 12.7% step for mode 1; Step length = 0.067 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.100 - 1 li 3.0000 0.00925765 -0.94413932 1.43243755 - 2 h 1.0000 -1.37372950 0.02310801 0.52610241 - 3 h 1.0000 -0.06962247 3.13167441 -1.03293388 - 4 h 1.0000 1.37232445 0.05222054 0.52742590 - 5 li 3.0000 1.94838164 -1.21527952 -0.71268509 - 6 li 3.0000 -0.01376546 1.28738677 0.09345579 - 7 li 3.0000 -1.92225568 -1.25679565 -0.71316732 - 8 h 1.0000 0.01831161 3.40636193 -0.30775567 - - - Geometry after -12.7% step for mode 1; Step length = 0.067 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.100 - 1 li 3.0000 0.01079617 -0.94319752 1.43207345 - 2 h 1.0000 -1.37200943 0.02531071 0.52648376 - 3 h 1.0000 0.01080834 3.13641775 -1.02813503 - 4 h 1.0000 1.37399612 0.05097011 0.52466505 - 5 li 3.0000 1.94776420 -1.21924204 -0.71312509 - 6 li 3.0000 -0.01096411 1.28772214 0.09203426 - 7 li 3.0000 -1.92281603 -1.25495755 -0.71202374 - 8 h 1.0000 -0.08752384 3.40656450 -0.30264231 - - vib:animation F - Task times cpu: 320.5s wall: 320.5s - - + Task times cpu: 334.8s wall: 334.8s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -9408,18 +20507,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 29 69 + maximum number of blocks 28 70 current total bytes 0 0 - maximum total bytes 270402232 42965032 - maximum total K-bytes 270403 42966 - maximum total M-bytes 271 43 - - + maximum total bytes 2654888 42965080 + maximum total K-bytes 2655 42966 + maximum total M-bytes 3 43 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -9445,27 +20544,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 499.2s wall: 499.2s + Total times cpu: 812.9s wall: 812.9s diff --git a/contrib/getfiles.nwchem b/contrib/getfiles.nwchem index 15ab9baaf9..89d9c208d3 100755 --- a/contrib/getfiles.nwchem +++ b/contrib/getfiles.nwchem @@ -7,7 +7,14 @@ wget https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz cd $NWCHEM_TOP/src/libext/openblas VERSION=0.3.29 rm -rf OpenBLAS*gz -curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz + rm -rf OpenBLAS* + tries=1 ; until [ "$tries" -ge 6 ] ; do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -L https://github.com/OpenMathLib/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; + # check tar.gz integrity + gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null + if [ $? -eq 0 ]; then break ; fi + tries=$((tries+1)) ; done cd $NWCHEM_TOP/src/libext/scalapack COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571 rm -f scalapack-$COMMIT.zip diff --git a/src/NWints/auxil/nmcoef2c.F b/src/NWints/auxil/nmcoef2c.F index b75ef1c109..581a913671 100644 --- a/src/NWints/auxil/nmcoef2c.F +++ b/src/NWints/auxil/nmcoef2c.F @@ -20,6 +20,7 @@ c::local integer ip, j, index logical warning logical oldway + double precision factor2,summin c oldway = .false. c @@ -38,7 +39,6 @@ c... number of integrals & BASIS_ERR) nbf = (l+1)*(l+2)/2 nint = nbf*nbf - if (.not.oldway) then * *... *... normalize for overlap of basis function in all space @@ -68,6 +68,7 @@ c... number of integrals *... * sum = 0.0d00 + call dfill(nbf,0d0,scr(lscr-nbf+1),1) do i = 1,np do j = i,np *debug: write(6,*)' ' @@ -81,15 +82,20 @@ c... number of integrals & xyz,z(j),cc(j),1,1,l, & xyz,dumexp,dumcof,1,1,0, & scr,nint,.false.,.false.,.false.,.false., - & scr(1+nint),(lscr-nint)) + & scr(1+nint),(lscr-nint-nbf)) + if(oldway) then * find minimum diagonal element - call find_min_diag_nmcoef2c(scr,nbf,factor) + call find_min_diag_nmcoef2c(scr,nbf,factor) *debug: write(6,*)' sum 1 ', sum, factor - if(i.ne.j) factor = factor*2d0 - sum = sum + factor + if(i.ne.j) factor = factor*2d0 + sum = sum + factor *debug: write(6,*)' sum 2 ', sum + else + call sum_diag_nmcoef2c(scr(lscr-nbf+1),scr,nbf,i.eq.j) + endif enddo enddo + if(.not.oldway) sum=minval(scr(lscr-nbf+1:lscr)) *debug: write(6,*)' sum final ', sum factor = 1.0d00/sqrt(sum) *debug: write(6,*)' factor ',factor @@ -97,38 +103,6 @@ c... number of integrals cc(i) = cc(i)*factor enddo c - else - call hf2 ( - & xyz,z,cc,np,1,l, - & xyz,dumexp,dumcof,1,1,0, - & xyz,z,cc,np,1,l, - & xyz,dumexp,dumcof,1,1,0, - & scr,nint,.false.,.false.,.false.,.false., - & scr(1+nint),(lscr-nint)) -* -crak:-- -c.. find minimum diagonal element -c - factor = abs(scr(1)) - index = 0 - do i = 1,nbf - do j = 1,nbf - index = index + 1 - if (i.eq.j) then - if (abs(scr(index)).gt.1.0d-05) then - factor = min(factor,abs(scr(index))) - endif -*debug: write(6,*)'factor ',factor,' val ',scr(index) - endif - enddo - enddo - factor = 1.0d00/sqrt(factor) -c -c... normalize contraction coefficients - do i = 1, np - cc(i) = cc(i)*factor - enddo - endif *debug:* compute sum of squares *debug: factor = 0.0d00 *debug: do ip = 1,np @@ -189,17 +163,30 @@ c *debug: write(6,*)' nr = ',nr factor = abs(buf(1,1)) negative = buf(1,1).lt.0.0d00 - do i = 1,nr - do j = 1,nr - if (i.eq.j) then -*debug: write(6,10000)i,j,buf(i,j) - if (abs(buf(i,j)).lt.factor) then - factor = abs(buf(i,j)) - negative = buf(i,j) .lt. 0.0d00 - endif - endif - enddo + do i = 2,nr +*debug: write(6,10000)i,buf(i,i) + if (abs(buf(i,i)).lt.factor) then + factor = abs(buf(i,i)) + negative = buf(i,i) .lt. 0.0d00 + endif enddo if (negative) factor = -1.0d00*factor -10000 format(' findbuffer(',i3,',',i3,') =',1pd20.10) + write(6,*) ' findmin factor ',factor +10000 format(' findbuffer(',i3,') =',1pd20.10) + end + subroutine sum_diag_nmcoef2c(test,scr,nbf,ieqj) + implicit none + integer nbf + logical ieqj + double precision test(*),scr(nbf,*) +c + integer k + double precision fact +c + fact=1d0 + if(.not.ieqj) fact=2d0 + do k=1,nbf + test(k) = test(k) + fact*scr(k,k) + enddo + return end diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 2dce604214..00accc8589 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -10,7 +10,7 @@ else rm -rf OpenBLAS* tries=1 ; until [ "$tries" -ge 6 ] ; do if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi - curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; + curl -L https://github.com/OpenMathLib/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; # check tar.gz integrity gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null if [ $? -eq 0 ]; then break ; fi