From 6dc225aa6644a7de4bfcedf739ca9070947f03fa Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Mon, 18 Mar 2013 19:14:50 +0000 Subject: [PATCH] ...EJB --- QA/tests/neb-isobutene/neb-isobutene.out | 137520 ++++++++++++++++++++ 1 file changed, 137520 insertions(+) create mode 100644 QA/tests/neb-isobutene/neb-isobutene.out diff --git a/QA/tests/neb-isobutene/neb-isobutene.out b/QA/tests/neb-isobutene/neb-isobutene.out new file mode 100644 index 0000000000..5f5b48b4c5 --- /dev/null +++ b/QA/tests/neb-isobutene/neb-isobutene.out @@ -0,0 +1,137520 @@ + argument 1 = neb-isobutene.nw + + + +============================== echo of input deck ============================== +title "Isobutene rearrangement - NEB calculations" + +echo + +start neb-isobutene + +basis + * library 3-21G +end + +dft + xc b3lyp + iterations 4011 +end + + + +#### define the start geometry #### +geometry units angstroms print xyz noautosym +C -1.30027937 -0.63471541 0.11691257 +C 0.00517579 0.12937911 0.00190364 +H -1.45489604 -1.26551731 -0.76883101 +H -2.15285144 0.04376424 0.21470295 +H -1.28003223 -1.29945400 0.99101836 +C 1.24558540 -0.73282739 -0.13689309 +H 1.34805781 -1.39988455 0.72964501 +H 2.14976844 -0.12203241 -0.21537383 +H 1.17354654 -1.36768012 -1.03027190 +C 0.05849907 1.46267643 0.02137314 +H -0.83737902 2.06783813 0.12133740 +H 0.99995066 1.99703325 -0.06195043 +end + + +#### define the end geometry #### +geometry endgeom units angstroms print xyz noautosym +C -1.18474072 -0.83331349 0.09616964 +C 0.11558092 -0.05609269 0.01625666 +H -1.74304069 -0.74520868 -0.84555789 +H -1.82408740 -0.43021346 0.89312148 +H -1.00459736 -1.89355494 0.29669943 +C 1.30665374 -0.63407364 0.18415070 +H 1.40148230 -1.69649827 0.38682858 +H 2.22979163 -0.06562817 0.12496443 +H -0.55001407 1.58178341 -1.22694000 +C -0.03692999 1.42614661 -0.26834960 +H -0.64661804 1.90553492 0.50933417 +H 0.93471452 1.92727469 -0.30776178 +end + + +### RUN NEB calculation with 5 then 10 beads ### +neb + impose + nbeads 5 + maxiter 5 + stepsize 0.01 + kbeads 0.001 + nhist 10 +end +task dft neb ignore + +neb + maxiter 10 + nbeads 10 + stepsize 0.10 + kbeads 0.1 +end +task dft neb ignore + + +### continue by running Zero-Temperature String calculation with 10 beads ### +string + nbeads 10 + maxiter 10 + freeze1 .true. + freezeN .true. + nhist 5 +end +task dft string ignore + + +### rerun NEB with tighter spring constant ### +neb + kbeads 1.0 +end +task dft neb ignore +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + 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 + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE24397 + program = nwchem + date = Mon Mar 18 11:36:57 2013 + + compiled = Mon_Mar_18_10:23:39_2013 + source = /Users/bylaska/nwchem-releases/nwchem + nwchem branch = Development + nwchem revision = 23824 + ga revision = 10153 + input = neb-isobutene.nw + prefix = neb-isobutene. + data base = ./neb-isobutene.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Isobutene rearrangement - NEB calculations + ------------------------------------------ + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 3-21G on all atoms + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -1.30028093 -0.63475115 0.11691088 + 2 C 6.0000 0.00517423 0.12934337 0.00190195 + 3 H 1.0000 -1.45489760 -1.26555305 -0.76883270 + 4 H 1.0000 -2.15285300 0.04372850 0.21470126 + 5 H 1.0000 -1.28003379 -1.29948974 0.99101667 + 6 C 6.0000 1.24558384 -0.73286313 -0.13689478 + 7 H 1.0000 1.34805625 -1.39992029 0.72964332 + 8 H 1.0000 2.14976688 -0.12206815 -0.21537552 + 9 H 1.0000 1.17354498 -1.36771586 -1.03027359 + 10 C 6.0000 0.05849751 1.46264069 0.02137145 + 11 H 1.0000 -0.83738058 2.06780239 0.12133571 + 12 H 1.0000 0.99994910 1.99699751 -0.06195212 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 119.2015313096 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 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 1.51700 + 2 Stretch 1 3 1.09834 + 3 Stretch 1 4 1.09397 + 4 Stretch 1 5 1.09834 + 5 Stretch 2 6 1.51700 + 6 Stretch 2 10 1.33450 + 7 Stretch 6 7 1.09834 + 8 Stretch 6 8 1.09397 + 9 Stretch 6 9 1.09834 + 10 Stretch 10 11 1.08573 + 11 Stretch 10 12 1.08573 + 12 Bend 1 2 6 115.10695 + 13 Bend 1 2 10 122.44652 + 14 Bend 2 1 3 110.44343 + 15 Bend 2 1 4 111.41061 + 16 Bend 2 1 5 110.44545 + 17 Bend 2 6 7 110.44374 + 18 Bend 2 6 8 111.41061 + 19 Bend 2 6 9 110.44515 + 20 Bend 2 10 11 121.68479 + 21 Bend 2 10 12 121.68479 + 22 Bend 3 1 4 108.57652 + 23 Bend 3 1 5 107.26550 + 24 Bend 4 1 5 108.57727 + 25 Bend 6 2 10 122.44653 + 26 Bend 7 6 8 108.57688 + 27 Bend 7 6 9 107.26550 + 28 Bend 8 6 9 108.57690 + 29 Bend 11 10 12 116.63042 + 30 Torsion 1 2 6 7 -59.26463 + 31 Torsion 1 2 6 8 179.98100 + 32 Torsion 1 2 6 9 59.22565 + 33 Torsion 1 2 10 11 0.00457 + 34 Torsion 1 2 10 12 -179.99548 + 35 Torsion 3 1 2 6 -59.29081 + 36 Torsion 3 1 2 10 120.70753 + 37 Torsion 4 1 2 6 179.95548 + 38 Torsion 4 1 2 10 -0.04618 + 39 Torsion 5 1 2 6 59.19947 + 40 Torsion 5 1 2 10 -120.80220 + 41 Torsion 6 2 10 11 -179.99721 + 42 Torsion 6 2 10 12 0.00273 + 43 Torsion 7 6 2 10 120.73704 + 44 Torsion 8 6 2 10 -0.01733 + 45 Torsion 9 6 2 10 -120.77269 + + + XYZ format geometry + ------------------- + 12 + geometry + C -1.30028093 -0.63475115 0.11691088 + C 0.00517423 0.12934337 0.00190195 + H -1.45489760 -1.26555305 -0.76883270 + H -2.15285300 0.04372850 0.21470126 + H -1.28003379 -1.29948974 0.99101667 + C 1.24558384 -0.73286313 -0.13689478 + H 1.34805625 -1.39992029 0.72964332 + H 2.14976688 -0.12206815 -0.21537552 + H 1.17354498 -1.36771586 -1.03027359 + C 0.05849751 1.46264069 0.02137145 + H -0.83738058 2.06780239 0.12133571 + H 0.99994910 1.99699751 -0.06195212 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.86671 | 1.51700 + 3 H | 1 C | 2.07557 | 1.09834 + 4 H | 1 C | 2.06731 | 1.09397 + 5 H | 1 C | 2.07556 | 1.09834 + 6 C | 2 C | 2.86671 | 1.51700 + 7 H | 6 C | 2.07556 | 1.09834 + 8 H | 6 C | 2.06731 | 1.09397 + 9 H | 6 C | 2.07556 | 1.09834 + 10 C | 2 C | 2.52185 | 1.33451 + 11 H | 10 C | 2.05173 | 1.08573 + 12 H | 10 C | 2.05173 | 1.08573 + ------------------------------------------------------------------------------ + number of included internuclear distances: 11 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 3 H | 110.44 + 2 C | 1 C | 4 H | 111.41 + 2 C | 1 C | 5 H | 110.45 + 3 H | 1 C | 4 H | 108.58 + 3 H | 1 C | 5 H | 107.27 + 4 H | 1 C | 5 H | 108.58 + 1 C | 2 C | 6 C | 115.11 + 1 C | 2 C | 10 C | 122.45 + 6 C | 2 C | 10 C | 122.45 + 2 C | 6 C | 7 H | 110.44 + 2 C | 6 C | 8 H | 111.41 + 2 C | 6 C | 9 H | 110.45 + 7 H | 6 C | 8 H | 108.58 + 7 H | 6 C | 9 H | 107.27 + 8 H | 6 C | 9 H | 108.58 + 2 C | 10 C | 11 H | 121.68 + 2 C | 10 C | 12 H | 121.68 + 11 H | 10 C | 12 H | 116.63 + ------------------------------------------------------------------------------ + number of included internuclear angles: 18 + ============================================================================== + + + + + Scaling coordinates for geometry "endgeom" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + + + Geometry "endgeom" -> " " + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -1.18477243 -0.83329756 0.09616799 + 2 C 6.0000 0.11554921 -0.05607676 0.01625501 + 3 H 1.0000 -1.74307240 -0.74519275 -0.84555954 + 4 H 1.0000 -1.82411911 -0.43019753 0.89311983 + 5 H 1.0000 -1.00462907 -1.89353901 0.29669778 + 6 C 6.0000 1.30662203 -0.63405771 0.18414905 + 7 H 1.0000 1.40145059 -1.69648234 0.38682693 + 8 H 1.0000 2.22975992 -0.06561224 0.12496278 + 9 H 1.0000 -0.55004578 1.58179934 -1.22694165 + 10 C 6.0000 -0.03696170 1.42616254 -0.26835125 + 11 H 1.0000 -0.64664975 1.90555085 0.50933252 + 12 H 1.0000 0.93468281 1.92729062 -0.30776343 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 119.2013849455 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -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 1.51700 + 2 Stretch 1 3 1.09832 + 3 Stretch 1 4 1.09836 + 4 Stretch 1 5 1.09397 + 5 Stretch 2 6 1.33451 + 6 Stretch 2 10 1.51700 + 7 Stretch 6 7 1.08573 + 8 Stretch 6 8 1.08573 + 9 Stretch 9 10 1.09835 + 10 Stretch 10 11 1.09833 + 11 Stretch 10 12 1.09397 + 12 Bend 1 2 6 122.44657 + 13 Bend 1 2 10 115.10688 + 14 Bend 2 1 3 110.45360 + 15 Bend 2 1 4 110.43492 + 16 Bend 2 1 5 111.41068 + 17 Bend 2 6 7 121.68478 + 18 Bend 2 6 8 121.68475 + 19 Bend 2 10 9 110.43567 + 20 Bend 2 10 11 110.45284 + 21 Bend 2 10 12 111.41069 + 22 Bend 3 1 4 107.26574 + 23 Bend 3 1 5 108.57938 + 24 Bend 4 1 5 108.57447 + 25 Bend 6 2 10 122.44656 + 26 Bend 7 6 8 116.63047 + 27 Bend 9 10 11 107.26571 + 28 Bend 9 10 12 108.57539 + 29 Bend 11 10 12 108.57850 + 30 Torsion 1 2 6 7 0.04042 + 31 Torsion 1 2 6 8 -179.95965 + 32 Torsion 1 2 10 9 -59.55239 + 33 Torsion 1 2 10 11 58.93790 + 34 Torsion 1 2 10 12 179.70054 + 35 Torsion 3 1 2 6 -121.13388 + 36 Torsion 3 1 2 10 58.87027 + 37 Torsion 4 1 2 6 120.37578 + 38 Torsion 4 1 2 10 -59.62007 + 39 Torsion 5 1 2 6 -0.36961 + 40 Torsion 5 1 2 10 179.63454 + 41 Torsion 6 2 10 9 120.45177 + 42 Torsion 6 2 10 11 -121.05794 + 43 Torsion 6 2 10 12 -0.29530 + 44 Torsion 7 6 2 10 -179.96403 + 45 Torsion 8 6 2 10 0.03589 + + + XYZ format geometry + ------------------- + 12 + endgeom + C -1.18477243 -0.83329756 0.09616799 + C 0.11554921 -0.05607676 0.01625501 + H -1.74307240 -0.74519275 -0.84555954 + H -1.82411911 -0.43019753 0.89311983 + H -1.00462907 -1.89353901 0.29669778 + C 1.30662203 -0.63405771 0.18414905 + H 1.40145059 -1.69648234 0.38682693 + H 2.22975992 -0.06561224 0.12496278 + H -0.55004578 1.58179934 -1.22694165 + C -0.03696170 1.42616254 -0.26835125 + H -0.64664975 1.90555085 0.50933252 + H 0.93468281 1.92729062 -0.30776343 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.86672 | 1.51700 + 3 H | 1 C | 2.07553 | 1.09832 + 4 H | 1 C | 2.07559 | 1.09836 + 5 H | 1 C | 2.06731 | 1.09397 + 6 C | 2 C | 2.52185 | 1.33451 + 7 H | 6 C | 2.05174 | 1.08573 + 8 H | 6 C | 2.05174 | 1.08573 + 10 C | 2 C | 2.86672 | 1.51700 + 10 C | 9 H | 2.07558 | 1.09835 + 11 H | 10 C | 2.07554 | 1.09833 + 12 H | 10 C | 2.06731 | 1.09397 + ------------------------------------------------------------------------------ + number of included internuclear distances: 11 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 3 H | 110.45 + 2 C | 1 C | 4 H | 110.43 + 2 C | 1 C | 5 H | 111.41 + 3 H | 1 C | 4 H | 107.27 + 3 H | 1 C | 5 H | 108.58 + 4 H | 1 C | 5 H | 108.57 + 1 C | 2 C | 6 C | 122.45 + 1 C | 2 C | 10 C | 115.11 + 6 C | 2 C | 10 C | 122.45 + 2 C | 6 C | 7 H | 121.68 + 2 C | 6 C | 8 H | 121.68 + 7 H | 6 C | 8 H | 116.63 + 2 C | 10 C | 9 H | 110.44 + 2 C | 10 C | 11 H | 110.45 + 2 C | 10 C | 12 H | 111.41 + 9 H | 10 C | 11 H | 107.27 + 9 H | 10 C | 12 H | 108.58 + 11 H | 10 C | 12 H | 108.58 + ------------------------------------------------------------------------------ + number of included internuclear angles: 18 + ============================================================================== + + + + + + NWChem Minimum Energy Pathway Program (NEB) + ------------------------------------------- + + + + + Isobutene rearrangement - NEB calculations + + + NEW NEB CHAIN, INITIALIZING + - Generating initial path by linear interpolation + + number images = 5 + + neb_start (geometry) geometry --> + neb_end (endgeom) geometry + - Imposing neb_end (endgeom) geometry onto neb_start (geometry) geometry + + initial rmsq = 2.091541 + + imposed rmsq = 1.861568 + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.000180 + rms cartesian step threshold (xrms) = 0.000120 + + step size (stepsize) = 0.010000 + fixed trust radius (trust) = 0.100000 + maximum number of steps (maxiter) = 5 + number of images in path (nbeads) = 5 + number of histories (nhist) = 10 + number of atoms = 12 + NEB spring constant in a.u. (kbeads) = 0.001000 + NEB algorithm (algorithm) = 0 (Fixed Point ) + NEB movecs filename = neb-isobutene.movecs + + + neb: Calculating Initial Path Energy + neb: running bead 1 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.72256000E+02 0.061767 + 1 S 2.59109000E+01 0.358794 + 1 S 5.53335000E+00 0.700713 + + 2 S 3.66498000E+00 -0.395897 + 2 S 7.70545000E-01 1.215840 + + 3 P 3.66498000E+00 0.236460 + 3 P 7.70545000E-01 0.860619 + + 4 S 1.95857000E-01 1.000000 + + 5 P 1.95857000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.44717800E+00 0.156285 + 1 S 8.24547000E-01 0.904691 + + 2 S 1.83192000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -153.82463752 + + Non-variational initial energy + ------------------------------ + + Total energy = -156.486479 + 1-e energy = -440.617090 + 2-e energy = 164.929079 + HOMO = -0.278406 + LUMO = 0.048690 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172937 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.906D+05 #integrals = 8.738D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 922190 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3313094148 -2.76D+02 9.95D-03 3.81D-01 0.7 + d= 0,ls=0.0,diis 2 -156.3627312524 -3.14D-02 7.96D-03 8.03D-02 1.0 + d= 0,ls=0.0,diis 3 -156.3579965861 4.73D-03 4.66D-03 1.13D-01 1.3 + d= 0,ls=0.0,diis 4 -156.3732192155 -1.52D-02 2.30D-04 1.78D-04 1.6 + d= 0,ls=0.0,diis 5 -156.3732390022 -1.98D-05 1.13D-04 3.05D-05 1.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3732431832 -4.18D-06 1.49D-05 2.04D-07 2.2 + d= 0,ls=0.0,diis 7 -156.3732432164 -3.32D-08 3.90D-06 5.56D-09 2.5 + + + Total DFT energy = -156.373243216418 + One electron energy = -444.503404336501 + Coulomb energy = 193.516806863347 + Exchange-Corr. energy = -24.588177052891 + Nuclear repulsion energy = 119.201531309626 + + Numeric. integr. density = 31.999996997628 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010165D+01 + MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985099 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.026566D-01 + MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333155 2 C s 6 0.239406 1 C s + 30 0.239406 6 C s 45 0.199211 10 C s + 11 0.171770 2 C s 10 -0.162039 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902452D-01 + MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461694 1 C s 30 -0.461694 6 C s + 1 -0.151368 1 C s 25 0.151368 6 C s + + Vector 7 Occ=2.000000D+00 E=-6.783660D-01 + MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416773 10 C s 6 -0.292834 1 C s + 30 -0.292834 6 C s 13 0.195960 2 C py + 41 0.172649 10 C s 40 -0.163781 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.206209D-01 + MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464192 2 C s 45 -0.283506 10 C s + 43 -0.213954 10 C py 6 -0.185792 1 C s + 30 -0.185792 6 C s + + Vector 9 Occ=2.000000D+00 E=-4.517936D-01 + MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273618 10 C px 12 0.209014 2 C px + 28 0.176597 6 C py 46 0.176844 10 C px + 4 -0.172383 1 C py 16 0.151829 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.432452D-01 + MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.235271 2 C py 43 -0.218630 10 C py + 27 0.202516 6 C px 3 -0.194031 1 C px + 17 0.155643 2 C py 21 0.150684 4 H s + 36 0.150684 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.296024D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250874 1 C pz 29 0.250871 6 C pz + 9 0.185102 1 C pz 33 0.185099 6 C pz + 14 0.159009 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842980D-01 + MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278985 1 C pz 29 -0.278979 6 C pz + 9 0.223248 1 C pz 33 -0.223244 6 C pz + 19 -0.161641 3 H s 23 0.161465 5 H s + 34 -0.161586 7 H s 38 0.161520 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.691808D-01 + MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202257 1 C py 42 0.199676 10 C px + 28 -0.190515 6 C py 21 0.174331 4 H s + 36 -0.174331 8 H s 22 0.164859 4 H s + 37 -0.164859 8 H s 27 -0.160188 6 C px + 8 0.158910 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.646683D-01 + MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275646 2 C py 43 -0.247637 10 C py + 28 -0.232995 6 C py 4 -0.231134 1 C py + 8 -0.188481 1 C py 32 -0.188887 6 C py + 17 0.173370 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.344744D-01 + MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293019 2 C px 3 -0.242671 1 C px + 27 -0.235243 6 C px 16 0.202498 2 C px + 7 -0.192683 1 C px 31 -0.187363 6 C px + 42 -0.185408 10 C px 46 -0.157746 10 C px + 50 0.153449 11 H s 52 -0.153449 12 H s + + Vector 16 Occ=2.000000D+00 E=-2.417056D-01 + MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377680 10 C pz 44 0.348768 10 C pz + 18 0.311076 2 C pz 14 0.309002 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.568653D-02 + MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639317 10 C pz 18 0.616686 2 C pz + 14 0.374315 2 C pz 44 -0.343149 10 C pz + 20 0.260014 3 H s 24 -0.259729 5 H s + 35 -0.259920 7 H s 39 0.259823 9 H s + + Vector 18 Occ=0.000000D+00 E= 1.199218D-01 + MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236311 1 C s 30 1.236311 6 C s + 22 -0.695914 4 H s 37 -0.695914 8 H s + 45 0.662110 10 C s 20 -0.620549 3 H s + 24 -0.620743 5 H s 35 -0.620615 7 H s + 39 -0.620677 9 H s 50 -0.526011 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.580381D-01 + MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.780462 4 H s 37 -0.780462 8 H s + 8 0.757918 1 C py 32 0.733624 6 C py + 20 0.660857 3 H s 24 0.660533 5 H s + 35 0.661294 7 H s 39 0.660096 9 H s + 47 0.471413 10 C py 50 -0.453286 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.658959D-01 + MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.956481 11 H s 52 -0.956481 12 H s + 46 0.824679 10 C px 31 0.559374 6 C px + 7 0.545494 1 C px 6 0.536761 1 C s + 30 -0.536762 6 C s 22 0.515783 4 H s + 37 -0.515782 8 H s 16 0.399296 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.828990D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639316 1 C s 30 -1.639314 6 C s + 22 -0.812080 4 H s 37 0.812078 8 H s + 20 -0.757958 3 H s 24 -0.756716 5 H s + 35 0.757291 7 H s 39 0.757382 9 H s + 7 -0.330914 1 C px 31 -0.317467 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.945025D-01 + MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.849438 10 C s 50 -1.092248 11 H s + 52 -1.092236 12 H s 6 -0.819531 1 C s + 30 -0.819535 6 C s 22 0.718984 4 H s + 37 0.718988 8 H s 17 -0.467950 2 C py + 47 0.363544 10 C py 8 -0.242836 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.975997D-01 + MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.977956 1 C pz 33 0.977904 6 C pz + 20 0.937378 3 H s 24 -0.937994 5 H s + 35 -0.937668 7 H s 39 0.937737 9 H s + 18 -0.572115 2 C pz 5 0.280205 1 C pz + 29 0.280181 6 C pz 48 0.239506 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.036181D-01 + MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.991582 3 H s 24 -0.992544 5 H s + 35 0.991872 7 H s 39 -0.992244 9 H s + 9 0.940369 1 C pz 33 -0.940371 6 C pz + 5 0.243732 1 C pz 29 -0.243729 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354610D-01 + MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.052055 4 H s 37 -1.052055 8 H s + 8 -0.881437 1 C py 32 0.858598 6 C py + 50 -0.748910 11 H s 52 0.748910 12 H s + 46 -0.634516 10 C px 20 -0.491755 3 H s + 24 -0.491167 5 H s 35 0.492207 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.484677D-01 + MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837194 2 C s 6 -1.078608 1 C s + 30 -1.078608 6 C s 7 -1.022478 1 C px + 31 0.989264 6 C px 17 -0.709746 2 C py + 45 -0.702447 10 C s 32 -0.453601 6 C py + 8 -0.376054 1 C py 47 0.363803 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.447339D-01 + MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.336437 2 C px 46 -1.471719 10 C px + 6 1.121766 1 C s 30 -1.121767 6 C s + 50 -1.105568 11 H s 52 1.105568 12 H s + 32 -0.997817 6 C py 7 0.981943 1 C px + 8 0.925098 1 C py 31 0.905047 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.363933D-01 + MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.065904 2 C py 47 2.878341 10 C py + 45 -2.848963 10 C s 15 2.338625 2 C s + 31 -0.876405 6 C px 7 0.842930 1 C px + 22 0.642757 4 H s 37 0.642758 8 H s + 8 -0.451520 1 C py 50 -0.432786 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.483991D-01 + MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.561326 6 C px 7 0.528149 1 C px + 27 0.458407 6 C px 3 -0.435881 1 C px + 8 -0.435499 1 C py 32 -0.393513 6 C py + 21 0.361264 4 H s 36 0.361264 8 H s + 43 -0.347729 10 C py 4 0.298663 1 C py + + + center of mass + -------------- + x = 0.00180087 y = 0.04502249 z = 0.00066008 + + moments of inertia (a.u.) + ------------------ + 201.196423322045 0.342063825592 19.037135197264 + 0.342063825592 216.739320386373 -3.315896106285 + 19.037135197264 -3.315896106285 391.522915830328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.007882 -0.003941 -0.003941 0.000000 + 1 0 1 0 -0.197001 -0.098500 -0.098500 -0.000000 + 1 0 0 1 -0.002911 -0.001455 -0.001455 -0.000000 + + 2 2 0 0 -18.855830 -76.172902 -76.172902 133.489973 + 2 1 1 0 -0.006488 0.150941 0.150941 -0.308371 + 2 1 0 1 -0.201925 5.955277 5.955277 -12.112479 + 2 0 2 0 -19.092108 -70.214168 -70.214168 121.336229 + 2 0 1 1 0.034136 -1.021120 -1.021120 2.076375 + 2 0 0 2 -20.874036 -16.642308 -16.642308 12.410579 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.457175 -1.199506 0.220930 -0.000036 0.000044 0.000004 + 2 C 0.009778 0.244424 0.003594 -0.000001 -0.000013 -0.000001 + 3 H -2.749358 -2.391548 -1.452883 0.000013 -0.000013 0.000012 + 4 H -4.068302 0.082635 0.405727 0.000002 -0.000007 0.000002 + 5 H -2.418913 -2.455680 1.872750 0.000012 -0.000015 -0.000018 + 6 C 2.353812 -1.384911 -0.258694 0.000040 0.000041 -0.000000 + 7 H 2.547457 -2.645466 1.378826 -0.000015 -0.000012 -0.000013 + 8 H 4.062470 -0.230675 -0.407001 -0.000002 -0.000007 -0.000000 + 9 H 2.217678 -2.584608 -1.946935 -0.000013 -0.000014 0.000016 + 10 C 0.110544 2.763990 0.040386 -0.000000 -0.000000 -0.000001 + 11 H -1.582420 3.907580 0.229291 -0.000014 -0.000002 0.000001 + 12 H 1.889630 3.773778 -0.117073 0.000014 -0.000003 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 1 + neb: final energy -156.37324321641793 + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152451 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2392740939 -2.77D+02 1.24D-02 2.57D-01 3.7 + d= 0,ls=0.0,diis 2 -156.2910562072 -5.18D-02 4.35D-03 1.54D-02 4.1 + d= 0,ls=0.0,diis 3 -156.2906101460 4.46D-04 2.16D-03 2.13D-02 4.4 + d= 0,ls=0.0,diis 4 -156.2933971608 -2.79D-03 3.63D-04 2.84D-04 4.7 + d= 0,ls=0.0,diis 5 -156.2934181047 -2.09D-05 1.90D-04 1.18D-04 5.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2934346027 -1.65D-05 2.99D-05 1.40D-06 5.3 + d= 0,ls=0.0,diis 7 -156.2934348414 -2.39D-07 6.60D-06 2.21D-08 5.6 + + + Total DFT energy = -156.293434841404 + One electron energy = -448.283697771620 + Coulomb energy = 195.395879269898 + Exchange-Corr. energy = -24.593162506846 + Nuclear repulsion energy = 121.187546167164 + + Numeric. integr. density = 31.999976918418 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008380D+01 + MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985433 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.251269D-01 + MO Center= 1.9D-01, -9.9D-02, -1.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363452 2 C s 30 0.260944 6 C s + 6 0.192374 1 C s 11 0.169007 2 C s + 10 -0.167127 2 C s 45 0.154554 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.997834D-01 + MO Center= -5.0D-01, -5.9D-01, 9.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.539943 1 C s 30 -0.354447 6 C s + 1 -0.177243 1 C s 2 0.167540 1 C s + 12 -0.159911 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.715221D-01 + MO Center= 2.3D-01, 4.9D-01, -9.7D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.422414 10 C s 30 -0.329393 6 C s + 13 0.208996 2 C py 41 0.179741 10 C s + 40 -0.172545 10 C s 6 -0.167624 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.250545D-01 + MO Center= 4.0D-01, 3.7D-02, 9.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455402 2 C s 30 -0.272107 6 C s + 45 -0.251514 10 C s 27 -0.190640 6 C px + 6 -0.172458 1 C s 43 -0.159770 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.696123D-01 + MO Center= 3.1D-01, -3.9D-01, 4.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.207207 6 C pz 34 0.172610 7 H s + 28 -0.164395 6 C py 12 -0.158947 2 C px + 33 0.156586 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.506233D-01 + MO Center= 1.2D-01, 3.1D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.240724 10 C py 13 0.223943 2 C py + 27 0.204065 6 C px 45 -0.188673 10 C s + 17 0.166404 2 C py 4 0.157338 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.306656D-01 + MO Center= -4.1D-01, -1.7D-01, 3.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.247177 1 C pz 9 0.182980 1 C pz + 42 0.178194 10 C px 23 0.169629 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.940507D-01 + MO Center= -4.1D-01, -3.2D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.244178 1 C pz 9 0.194221 1 C pz + 19 -0.191486 3 H s 29 -0.186247 6 C pz + 20 -0.173358 3 H s 33 -0.166942 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.725493D-01 + MO Center= -5.0D-01, -3.0D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.226373 1 C py 21 -0.213351 4 H s + 3 0.206285 1 C px 22 -0.201372 4 H s + 27 0.201519 6 C px 8 -0.183590 1 C py + 7 0.168244 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.462064D-01 + MO Center= 8.9D-02, 1.7D-01, 1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.213845 1 C px 12 -0.195609 2 C px + 52 0.190895 12 H s 42 0.185149 10 C px + 4 0.177689 1 C py 13 -0.175479 2 C py + 51 0.165033 12 H s 7 0.162970 1 C px + 37 0.157039 8 H s 46 0.151353 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.311244D-01 + MO Center= 4.0D-01, -1.0D-01, -8.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.272311 6 C py 32 0.210811 6 C py + 39 -0.197931 9 H s 12 0.167376 2 C px + 14 0.152987 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.093959D-01 + MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.389817 10 C pz 44 0.345266 10 C pz + 18 0.293205 2 C pz 14 0.249460 2 C pz + 39 0.234713 9 H s 33 -0.171430 6 C pz + + Vector 17 Occ=0.000000D+00 E= 4.215017D-02 + MO Center= 3.8D-02, 3.6D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.662719 2 C pz 48 -0.591047 10 C pz + 39 0.542990 9 H s 20 0.419749 3 H s + 14 0.377554 2 C pz 44 -0.293334 10 C pz + 35 -0.153889 7 H s 45 0.151847 10 C s + + Vector 18 Occ=0.000000D+00 E= 5.175928D-02 + MO Center= 8.7D-01, -7.5D-01, -5.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.025200 9 H s 30 -0.882575 6 C s + 33 0.535820 6 C pz 35 0.428959 7 H s + 32 0.391143 6 C py 6 -0.290683 1 C s + 24 0.248871 5 H s 29 0.240651 6 C pz + 45 -0.241367 10 C s 20 0.178063 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.349890D-01 + MO Center= 1.1D-01, 9.9D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.312180 1 C s 37 -1.019610 8 H s + 22 -0.919319 4 H s 30 0.684032 6 C s + 52 -0.663670 12 H s 45 0.571079 10 C s + 31 0.566357 6 C px 24 -0.539600 5 H s + 47 0.518000 10 C py 50 -0.449882 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.683633D-01 + MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.079343 7 H s 24 0.901368 5 H s + 37 -0.857282 8 H s 33 -0.748656 6 C pz + 8 0.641924 1 C py 32 0.584718 6 C py + 6 -0.573412 1 C s 20 0.461968 3 H s + 50 0.427090 11 H s 39 -0.418978 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.725842D-01 + MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.025797 5 H s 22 0.978311 4 H s + 50 0.909953 11 H s 7 0.737359 1 C px + 46 0.683530 10 C px 52 -0.678148 12 H s + 8 -0.591117 1 C py 6 0.418960 1 C s + 31 0.301303 6 C px 9 0.279150 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.846363D-01 + MO Center= 1.5D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.689631 1 C s 30 -1.234776 6 C s + 35 1.227239 7 H s 20 -0.992934 3 H s + 22 -0.661967 4 H s 37 0.616377 8 H s + 33 -0.604018 6 C pz 24 -0.536716 5 H s + 45 -0.337511 10 C s 31 -0.333961 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.029615D-01 + MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.824252 10 C s 30 -1.254491 6 C s + 52 -1.206371 12 H s 50 -1.040359 11 H s + 37 0.753985 8 H s 6 -0.599258 1 C s + 35 0.556119 7 H s 17 -0.521440 2 C py + 47 0.453868 10 C py 15 0.393964 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.107952D-01 + MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.501314 3 H s 9 1.274166 1 C pz + 24 -0.902455 5 H s 22 -0.749942 4 H s + 15 0.644089 2 C s 45 -0.562257 10 C s + 30 -0.483100 6 C s 18 -0.372991 2 C pz + 5 0.330427 1 C pz 8 0.305802 1 C py + + Vector 25 Occ=0.000000D+00 E= 2.426819D-01 + MO Center= -3.7D-02, 2.5D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.967875 4 H s 50 -0.921459 11 H s + 37 -0.901172 8 H s 35 0.881296 7 H s + 8 -0.863613 1 C py 52 0.794813 12 H s + 32 0.773808 6 C py 46 -0.722570 10 C px + 24 -0.684850 5 H s 6 -0.577695 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.652018D-01 + MO Center= -3.5D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.924785 2 C s 7 -1.149502 1 C px + 6 -1.135775 1 C s 31 0.978527 6 C px + 30 -0.953553 6 C s 45 -0.777066 10 C s + 50 0.641831 11 H s 17 -0.630392 2 C py + 8 -0.490345 1 C py 46 0.452155 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.602782D-01 + MO Center= 4.4D-01, -1.1D-03, -6.0D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.585752 2 C px 30 -1.818873 6 C s + 46 -1.381684 10 C px 31 1.285463 6 C px + 15 1.265313 2 C s 32 -1.245506 6 C py + 6 1.064292 1 C s 52 1.013244 12 H s + 50 -1.005683 11 H s 7 0.898659 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.393363D-01 + MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.132697 2 C py 45 -2.789416 10 C s + 47 2.793013 10 C py 15 2.011403 2 C s + 31 -1.178236 6 C px 37 0.772598 8 H s + 7 0.758675 1 C px 30 0.696203 6 C s + 22 0.629086 4 H s 8 -0.559959 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.436655D-01 + MO Center= -1.4D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.622014 6 C px 7 -0.545661 1 C px + 27 -0.496034 6 C px 8 0.483339 1 C py + 3 0.439719 1 C px 21 -0.389438 4 H s + 15 0.317531 2 C s 4 -0.310515 1 C py + 36 -0.300202 8 H s 43 0.288846 10 C py + + + center of mass + -------------- + x = 0.04492114 y = -0.03158693 z = 0.02378064 + + moments of inertia (a.u.) + ------------------ + 189.531348845988 -8.805687091639 7.527882936587 + -8.805687091639 213.382901250279 18.896554166309 + 7.527882936587 18.896554166309 371.361540610318 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.009970 -0.554793 -0.554793 1.099616 + 1 0 1 0 -0.285192 0.834218 0.834218 -1.953628 + 1 0 0 1 0.078999 -0.255301 -0.255301 0.589601 + + 2 2 0 0 -18.882412 -73.889136 -73.889136 128.895860 + 2 1 1 0 0.306201 -3.069212 -3.069212 6.444625 + 2 1 0 1 0.188903 2.723898 2.723898 -5.258892 + 2 0 2 0 -20.247880 -65.861786 -65.861786 111.475692 + 2 0 1 1 -0.407463 5.448330 5.448330 -11.304122 + 2 0 0 2 -20.582750 -17.631499 -17.631499 14.680248 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.399558 -1.301792 0.252316 -0.005630 -0.003999 -0.006582 + 2 C 0.091685 0.098903 0.047503 0.043276 -0.058400 -0.039697 + 3 H -2.798006 -2.305478 -1.477451 0.001878 0.007283 0.011290 + 4 H -3.952291 -0.024354 0.616530 0.004904 -0.006909 -0.000446 + 5 H -2.346630 -2.682513 1.763506 -0.000984 0.006542 -0.006967 + 6 C 2.364966 -1.363853 0.122875 -0.006909 0.002347 0.086676 + 7 H 2.494608 -2.747596 1.616963 0.003651 0.021152 0.012649 + 8 H 4.102422 -0.265616 -0.021762 0.001629 -0.002933 -0.003842 + 9 H 1.605903 -1.494408 -2.277493 -0.050498 0.046915 -0.049171 + 10 C 0.179789 2.600014 -0.298557 -0.001251 -0.008717 -0.015877 + 11 H -1.415911 3.803864 0.050861 0.010650 -0.002829 0.012049 + 12 H 1.988225 3.562842 -0.426371 -0.000715 -0.000452 -0.000083 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.29343484140384 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.965D+05 #integrals = 8.936D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152451 + + Grid integrated density: 31.999961801434 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.0618144745 -2.78D+02 2.31D-02 3.14D-01 7.1 + Grid integrated density: 31.999959706243 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.1609802288 -9.92D-02 1.49D-02 1.64D-02 7.4 + Grid integrated density: 31.999960446494 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.1440626358 1.69D-02 6.83D-03 1.72D-01 7.7 + Grid integrated density: 31.999960169463 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.1700335346 -2.60D-02 2.52D-03 3.68D-03 8.0 + Grid integrated density: 31.999959959699 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.1704202490 -3.87D-04 2.03D-03 4.70D-03 8.3 + Grid integrated density: 31.999959973895 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1713108927 -8.91D-04 7.55D-04 4.04D-04 8.7 + Grid integrated density: 31.999959987670 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.1713938099 -8.29D-05 6.70D-04 9.32D-05 9.0 + Grid integrated density: 31.999959987171 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 8 -156.1712725554 1.21D-04 6.58D-04 8.45D-04 9.3 + Grid integrated density: 31.999959984416 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 9 -156.1714091354 -1.37D-04 6.39D-05 2.86D-05 9.6 + Grid integrated density: 31.999959985097 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 10 -156.1714126898 -3.55D-06 1.29D-04 7.58D-06 9.9 + Grid integrated density: 31.999959987268 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 11 -156.1714144178 -1.73D-06 2.15D-05 2.07D-07 10.2 + Grid integrated density: 31.999959986193 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 12 -156.1714144606 -4.28D-08 9.98D-07 1.15D-09 10.6 + + + Total DFT energy = -156.171414460603 + One electron energy = -449.315862384799 + Coulomb energy = 195.905591704997 + Exchange-Corr. energy = -24.573502233930 + Nuclear repulsion energy = 121.812358453129 + + Numeric. integr. density = 31.999959986193 + + Total iterative time = 4.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008649D+01 + MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.949988 10 C s 25 0.262322 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.455202D-01 + MO Center= 1.0D-01, -4.7D-02, -4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468403 2 C s 6 0.194837 1 C s + 10 -0.180136 2 C s 11 0.173577 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.088630D-01 + MO Center= -7.4D-01, -4.9D-01, 8.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562724 1 C s 1 -0.186159 1 C s + 2 0.177025 1 C s 30 -0.163174 6 C s + 45 -0.161712 10 C s 12 -0.155610 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.631091D-01 + MO Center= 5.0D-01, 2.1D-01, 7.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.388957 6 C s 45 -0.389137 10 C s + 13 -0.206846 2 C py 26 0.150812 6 C s + 41 -0.151079 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.286278D-01 + MO Center= 3.5D-01, 1.2D-01, 6.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.489344 2 C s 30 -0.312262 6 C s + 45 -0.312258 10 C s 6 -0.167658 1 C s + 43 -0.158840 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.778972D-01 + MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173136 2 C px 16 -0.169408 2 C px + 3 0.162269 1 C px 14 0.155019 2 C pz + + Vector 10 Occ=2.000000D+00 E=-4.508045D-01 + MO Center= 3.5D-02, -3.6D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206730 1 C py 27 0.202721 6 C px + 13 0.191234 2 C py 43 -0.177176 10 C py + 30 0.169350 6 C s 45 -0.169604 10 C s + 17 0.154476 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.380613D-01 + MO Center= -5.6D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275138 1 C pz 9 0.212674 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.808725D-01 + MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247274 1 C py 13 -0.212040 2 C py + 8 0.204109 1 C py 43 0.200898 10 C py + 27 -0.183905 6 C px 21 0.181312 4 H s + 23 -0.182050 5 H s 22 0.176573 4 H s + 24 -0.177264 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.610775D-01 + MO Center= -1.2D-01, -2.7D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.248941 9 H s 5 0.210013 1 C pz + 19 -0.183472 3 H s 20 -0.179704 3 H s + 9 0.177599 1 C pz 14 -0.168092 2 C pz + 18 -0.159370 2 C pz 38 0.158153 9 H s + 44 -0.150176 10 C pz + + Vector 14 Occ=2.000000D+00 E=-3.588122D-01 + MO Center= 6.6D-01, 3.3D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.252973 10 C px 28 0.230824 6 C py + 46 -0.195936 10 C px 34 -0.183809 7 H s + 49 0.183606 11 H s 35 -0.182151 7 H s + 50 0.180002 11 H s 32 0.171889 6 C py + + Vector 15 Occ=2.000000D+00 E=-3.478021D-01 + MO Center= 2.9D-01, 8.6D-02, 1.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.216372 1 C px 42 0.192085 10 C px + 12 -0.189619 2 C px 7 0.173523 1 C px + 52 0.170562 12 H s 37 0.169640 8 H s + 46 0.161009 10 C px 27 0.158683 6 C px + 6 0.155338 1 C s + + Vector 16 Occ=2.000000D+00 E=-1.466659D-01 + MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.468982 10 C pz 33 -0.412319 6 C pz + 44 0.337216 10 C pz 29 -0.275522 6 C pz + 32 -0.240458 6 C py 28 -0.205942 6 C py + + Vector 17 Occ=0.000000D+00 E=-6.478896D-02 + MO Center= 5.0D-01, -8.7D-02, -9.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.906209 9 H s 38 0.284174 9 H s + 18 0.269990 2 C pz 48 0.253173 10 C pz + 33 0.240735 6 C pz 30 -0.223505 6 C s + 45 -0.222880 10 C s 29 0.191949 6 C pz + 44 0.184433 10 C pz 15 -0.182913 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.014117D-02 + MO Center= 2.4D-01, -7.8D-03, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.740935 2 C pz 20 0.405243 3 H s + 48 -0.394668 10 C pz 14 0.383887 2 C pz + 33 -0.352319 6 C pz 39 0.339566 9 H s + 30 0.317111 6 C s 45 0.318303 10 C s + 15 -0.277710 2 C s 32 -0.215895 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.343170D-01 + MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.669595 1 C s 22 -0.916973 4 H s + 24 -0.920841 5 H s 37 -0.650252 8 H s + 52 -0.649019 12 H s 20 -0.620782 3 H s + 30 0.558214 6 C s 45 0.556613 10 C s + 47 0.461776 10 C py 31 0.444465 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.678065D-01 + MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.233507 4 H s 24 -1.227050 5 H s + 8 -0.959716 1 C py 7 0.542543 1 C px + 35 -0.491666 7 H s 50 0.488745 11 H s + 32 -0.377091 6 C py 46 0.345612 10 C px + 52 -0.306812 12 H s 37 0.300442 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.690879D-01 + MO Center= 4.5D-01, 1.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.829751 8 H s 52 0.827741 12 H s + 35 -0.767137 7 H s 50 -0.763726 11 H s + 7 -0.718452 1 C px 46 -0.664797 10 C px + 15 0.553778 2 C s 32 -0.450261 6 C py + 8 -0.417245 1 C py 31 -0.393642 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.868892D-01 + MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.749568 1 C s 20 -1.283688 3 H s + 30 -0.777058 6 C s 45 -0.773842 10 C s + 50 0.722660 11 H s 15 -0.715791 2 C s + 35 0.716505 7 H s 9 -0.553723 1 C pz + 37 0.530601 8 H s 52 0.523629 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.070082D-01 + MO Center= -8.9D-01, -6.2D-01, -6.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294492 3 H s 9 1.211893 1 C pz + 22 -0.906529 4 H s 24 -0.906524 5 H s + 30 -0.841607 6 C s 45 -0.787979 10 C s + 15 0.634841 2 C s 35 0.440732 7 H s + 37 0.424189 8 H s 50 0.410799 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.127871D-01 + MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.682069 10 C s 30 1.656935 6 C s + 52 1.001861 12 H s 37 -0.987538 8 H s + 50 0.947933 11 H s 35 -0.935702 7 H s + 17 0.447675 2 C py 47 -0.301964 10 C py + 33 0.272357 6 C pz 16 -0.247546 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.550064D-01 + MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.079360 7 H s 50 -1.057952 11 H s + 37 -0.918172 8 H s 52 0.911866 12 H s + 46 -0.899521 10 C px 32 0.808666 6 C py + 22 0.713548 4 H s 24 -0.707857 5 H s + 8 -0.614539 1 C py 33 -0.456484 6 C pz + + Vector 26 Occ=0.000000D+00 E= 2.604924D-01 + MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.828401 2 C s 6 -1.284075 1 C s + 7 -1.120151 1 C px 30 -0.773282 6 C s + 45 -0.771695 10 C s 31 0.761645 6 C px + 16 -0.738829 2 C px 8 -0.666725 1 C py + 50 0.630267 11 H s 46 0.610289 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.766669D-01 + MO Center= 5.3D-01, 2.1D-01, 3.5D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.501060 2 C s 16 2.311352 2 C px + 30 -1.648998 6 C s 45 -1.647912 10 C s + 47 1.533104 10 C py 32 -1.501871 6 C py + 17 1.199328 2 C py 7 0.968818 1 C px + 6 0.906806 1 C s 46 -0.899148 10 C px + + Vector 28 Occ=0.000000D+00 E= 4.284699D-01 + MO Center= 5.5D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.708888 2 C py 31 -2.052037 6 C px + 47 1.905732 10 C py 30 1.870086 6 C s + 45 -1.873799 10 C s 16 -1.524474 2 C px + 18 -0.818934 2 C pz 37 0.815034 8 H s + 52 -0.815252 12 H s 8 -0.779408 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.471813D-01 + MO Center= -4.1D-01, -3.0D-01, 8.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.581254 1 C py 4 -0.427945 1 C py + 27 -0.416454 6 C px 21 -0.384377 4 H s + 23 0.385750 5 H s 43 0.349303 10 C py + 7 -0.328813 1 C px 31 0.323859 6 C px + 42 0.248673 10 C px 46 -0.243708 10 C px + + + center of mass + -------------- + x = 0.08804140 y = -0.10819635 z = 0.04690121 + + moments of inertia (a.u.) + ------------------ + 188.562703077955 -16.149935875310 -3.865873071560 + -16.149935875310 218.324859749118 40.247594910762 + -3.865873071560 40.247594910762 355.661049812216 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.382696 -1.290964 -1.290964 2.199232 + 1 0 1 0 -0.259021 1.824117 1.824117 -3.907255 + 1 0 0 1 -0.134860 -0.657031 -0.657031 1.179202 + + 2 2 0 0 -19.828811 -72.592120 -72.592120 125.355430 + 2 1 1 0 1.123078 -5.129659 -5.129659 11.382397 + 2 1 0 1 -0.507351 -1.130750 -1.130750 1.754149 + 2 0 2 0 -21.206138 -63.090216 -63.090216 104.974295 + 2 0 1 1 0.364526 12.514788 12.514788 -24.665051 + 2 0 0 2 -19.906806 -20.507568 -20.507568 21.108329 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.341941 -1.404078 0.283703 0.001481 -0.002511 -0.011422 + 2 C 0.173592 -0.046618 0.091412 0.019978 0.018779 0.027359 + 3 H -2.846655 -2.219407 -1.502018 0.003704 0.005762 0.012414 + 4 H -3.836280 -0.131344 0.827333 0.006862 -0.009375 -0.002815 + 5 H -2.274347 -2.909347 1.654262 -0.003046 0.008245 -0.008043 + 6 C 2.376121 -1.342796 0.504443 -0.054943 0.035769 -0.005384 + 7 H 2.441760 -2.849726 1.855100 0.002753 0.018799 0.006905 + 8 H 4.142373 -0.300556 0.363476 0.001677 -0.000967 -0.001337 + 9 H 0.994127 -0.404207 -2.608052 0.006329 -0.011850 -0.052458 + 10 C 0.249034 2.436038 -0.637501 0.000176 -0.061344 0.023169 + 11 H -1.249402 3.700148 -0.127569 0.014545 -0.002517 0.013541 + 12 H 2.086819 3.351906 -0.735670 0.000483 0.001210 -0.001928 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.08 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17141446060302 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.909D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152451 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1265325941 -2.77D+02 3.05D-02 3.84D-01 12.0 + d= 0,ls=0.0,diis 2 -156.2670812243 -1.41D-01 1.29D-02 1.67D-01 12.3 + d= 0,ls=0.0,diis 3 -156.2744787983 -7.40D-03 5.36D-03 1.34D-01 12.6 + d= 0,ls=0.0,diis 4 -156.2929287424 -1.84D-02 1.02D-03 1.50D-03 12.9 + d= 0,ls=0.0,diis 5 -156.2931591617 -2.30D-04 2.93D-04 1.77D-04 13.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2931834018 -2.42D-05 8.08D-05 1.11D-05 13.5 + d= 0,ls=0.0,diis 7 -156.2931851903 -1.79D-06 2.62D-05 3.08D-07 13.8 + d= 0,ls=0.0,diis 8 -156.2931851269 6.33D-08 1.43D-05 8.38D-07 14.1 + d= 0,ls=0.0,diis 9 -156.2931852421 -1.15D-07 2.36D-06 1.18D-08 14.4 + + + Total DFT energy = -156.293185242134 + One electron energy = -448.277812230947 + Coulomb energy = 195.392720661747 + Exchange-Corr. energy = -24.592803898947 + Nuclear repulsion energy = 121.184710226014 + + Numeric. integr. density = 31.999976723657 + + Total iterative time = 3.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008376D+01 + MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985433 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.251408D-01 + MO Center= 1.0D-01, 5.7D-02, -6.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363656 2 C s 45 0.260706 10 C s + 6 0.192438 1 C s 11 0.169011 2 C s + 10 -0.167150 2 C s 30 0.154469 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.997637D-01 + MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540149 1 C s 45 -0.353913 10 C s + 1 -0.177333 1 C s 2 0.167636 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.715069D-01 + MO Center= 5.9D-01, -1.6D-01, 1.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422410 6 C s 45 -0.329895 10 C s + 26 0.179721 6 C s 25 -0.172530 6 C s + 6 -0.166809 1 C s 12 0.153088 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.250716D-01 + MO Center= 3.0D-01, 2.1D-01, 3.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455522 2 C s 45 -0.272375 10 C s + 30 -0.251560 6 C s 43 -0.217107 10 C py + 6 -0.172366 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.695835D-01 + MO Center= -8.3D-02, 3.0D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.185796 10 C px 49 -0.172388 11 H s + 43 -0.151970 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.506476D-01 + MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.222328 6 C px 30 0.188633 6 C s + 42 -0.174680 10 C px 4 0.168066 1 C py + 12 -0.155970 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.306465D-01 + MO Center= -3.0D-01, -3.6D-01, 9.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.193889 6 C py 5 0.183094 1 C pz + 21 0.170458 4 H s 3 -0.150532 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.939058D-01 + MO Center= -3.8D-01, -3.5D-01, -7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.270977 1 C pz 9 0.216089 1 C pz + 19 -0.191132 3 H s 20 -0.173048 3 H s + 28 -0.161429 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.725653D-01 + MO Center= -4.8D-01, -3.2D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.279016 1 C py 8 0.225591 1 C py + 23 -0.213759 5 H s 24 -0.201755 5 H s + 42 0.183167 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.462423D-01 + MO Center= 2.5D-01, -1.2D-01, 9.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.271697 1 C px 12 -0.262302 2 C px + 27 0.221148 6 C px 7 0.211548 1 C px + 37 0.190889 8 H s 16 -0.177887 2 C px + 36 0.164952 8 H s 52 0.156741 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.312954D-01 + MO Center= 2.3D-01, 1.9D-01, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.248700 2 C py 44 0.228907 10 C pz + 39 -0.197750 9 H s 48 0.197723 10 C pz + 17 0.182396 2 C py 29 0.174485 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.092412D-01 + MO Center= 6.7D-01, -2.3D-01, 1.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317209 6 C pz 18 0.309778 2 C pz + 29 0.276065 6 C pz 14 0.270586 2 C pz + 39 0.234914 9 H s 32 0.232794 6 C py + 28 0.212018 6 C py 48 -0.203701 10 C pz + 44 -0.185044 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.208007D-02 + MO Center= 4.4D-01, -3.6D-01, -7.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.645914 2 C pz 39 0.564094 9 H s + 33 -0.495354 6 C pz 20 0.421819 3 H s + 14 0.354595 2 C pz 32 -0.317820 6 C py + 29 -0.239769 6 C pz 17 0.181107 2 C py + 28 -0.167915 6 C py 9 0.153931 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.138133D-02 + MO Center= 9.3D-02, 6.3D-01, -9.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.012146 9 H s 45 -0.880967 10 C s + 48 0.626385 10 C pz 50 0.430467 11 H s + 6 -0.286441 1 C s 44 0.278581 10 C pz + 22 0.253076 4 H s 30 -0.243025 6 C s + 46 0.194905 10 C px 7 0.175910 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.349675D-01 + MO Center= 1.8D-01, -4.5D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.311522 1 C s 52 -1.018937 12 H s + 24 -0.922166 5 H s 45 0.686062 10 C s + 37 -0.662804 8 H s 30 0.571098 6 C s + 22 -0.535344 4 H s 31 0.474248 6 C px + 46 0.463153 10 C px 35 -0.450044 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.682485D-01 + MO Center= -2.8D-01, 6.3D-01, -5.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.080730 11 H s 22 0.879559 4 H s + 52 -0.861386 12 H s 46 0.814849 10 C px + 7 0.731830 1 C px 6 -0.561465 1 C s + 48 -0.469569 10 C pz 20 0.456533 3 H s + 35 0.443411 7 H s 37 -0.429242 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.727064D-01 + MO Center= -3.5D-01, -7.6D-01, 5.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.051063 4 H s 24 0.968823 5 H s + 8 0.958000 1 C py 35 0.904286 7 H s + 37 -0.666734 8 H s 32 0.586729 6 C py + 6 0.457807 1 C s 33 -0.366828 6 C pz + 47 0.326613 10 C py 4 0.256668 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.845741D-01 + MO Center= -6.7D-01, 3.3D-01, -1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.683980 1 C s 45 -1.230705 10 C s + 50 1.227653 11 H s 20 -0.992389 3 H s + 24 -0.673261 5 H s 47 -0.616016 10 C py + 52 0.618044 12 H s 22 -0.526185 4 H s + 48 -0.355740 10 C pz 30 -0.333574 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.030359D-01 + MO Center= 1.3D+00, -1.7D-01, 4.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835816 6 C s 45 -1.243627 10 C s + 37 -1.214844 8 H s 35 -1.042930 7 H s + 52 0.749511 12 H s 6 -0.598526 1 C s + 50 0.546879 11 H s 31 0.393678 6 C px + 15 0.381409 2 C s 16 -0.353755 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.107582D-01 + MO Center= -1.2D+00, -7.5D-01, -2.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.508216 3 H s 9 1.307393 1 C pz + 22 -0.902204 4 H s 24 -0.745972 5 H s + 15 0.641568 2 C s 30 -0.525589 6 C s + 45 -0.504405 10 C s 18 -0.388199 2 C pz + 5 0.335628 1 C pz 50 0.312199 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.427044D-01 + MO Center= 2.1D-01, -1.8D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.966018 5 H s 35 -0.929944 7 H s + 52 -0.900386 12 H s 46 0.882162 10 C px + 50 0.876219 11 H s 37 0.792370 8 H s + 22 -0.689198 4 H s 7 -0.684853 1 C px + 32 -0.598357 6 C py 6 -0.574467 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.650943D-01 + MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.928707 2 C s 6 -1.138061 1 C s + 7 -0.981062 1 C px 45 -0.956192 10 C s + 47 0.892393 10 C py 8 -0.792414 1 C py + 30 -0.778856 6 C s 16 -0.744152 2 C px + 35 0.637298 7 H s 31 0.557594 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.602769D-01 + MO Center= 3.2D-01, 2.2D-01, -7.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.981350 2 C py 45 -1.819176 10 C s + 47 1.686550 10 C py 16 1.523157 2 C px + 32 -1.294862 6 C py 15 1.262683 2 C s + 7 1.171130 1 C px 6 1.063980 1 C s + 37 1.014854 8 H s 35 -1.006557 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.393503D-01 + MO Center= 9.8D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.788734 6 C s 16 -2.474085 2 C px + 31 -2.461748 6 C px 15 -2.012043 2 C s + 17 1.703195 2 C py 32 1.094189 6 C py + 18 -1.022216 2 C pz 46 0.894309 10 C px + 8 -0.859486 1 C py 33 -0.851859 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.436177D-01 + MO Center= -5.4D-01, 6.9D-02, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.619482 1 C py 46 -0.584215 10 C px + 4 -0.466684 1 C py 42 0.444070 10 C px + 23 0.390035 5 H s 9 -0.378676 1 C pz + 47 -0.338414 10 C py 15 -0.315896 2 C s + 43 0.304897 10 C py 51 0.299830 12 H s + + + center of mass + -------------- + x = 0.13116167 y = -0.18480577 z = 0.07002177 + + moments of inertia (a.u.) + ------------------ + 198.290486017946 -21.690682525422 -15.144132827178 + -21.690682525422 231.565195882891 60.737226127072 + -15.144132827178 60.737226127072 344.421443436024 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.253090 -1.775969 -1.775969 3.298848 + 1 0 1 0 0.146837 3.003860 3.003860 -5.860883 + 1 0 0 1 -0.051133 -0.909968 -0.909968 1.768802 + + 2 2 0 0 -19.547104 -71.207893 -71.207893 122.868682 + 2 1 1 0 0.666919 -6.919012 -6.919012 14.504944 + 2 1 0 1 -0.262975 -4.594809 -4.594809 8.926644 + 2 0 2 0 -19.437728 -60.634883 -60.634883 101.832039 + 2 0 1 1 -0.043861 18.981276 18.981276 -38.006413 + 2 0 0 2 -20.880482 -26.287652 -26.287652 31.694821 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.284324 -1.506364 0.315089 -0.004784 -0.005575 -0.006141 + 2 C 0.255500 -0.192139 0.135321 -0.013198 0.042242 -0.070064 + 3 H -2.895304 -2.133336 -1.526586 0.004166 0.003209 0.012518 + 4 H -3.720268 -0.238333 1.038136 0.006388 -0.006538 -0.003080 + 5 H -2.202064 -3.136181 1.545018 -0.002736 0.006629 -0.004476 + 6 C 2.387275 -1.321739 0.886011 -0.003813 -0.004423 -0.017070 + 7 H 2.388911 -2.951857 2.093237 0.000733 0.015100 0.006553 + 8 H 4.182325 -0.335496 0.748715 -0.000768 -0.000427 -0.000134 + 9 H 0.382352 0.685994 -2.938610 0.021622 -0.081280 -0.010509 + 10 C 0.318279 2.272062 -0.976444 -0.022730 0.030472 0.077967 + 11 H -1.082893 3.596432 -0.306000 0.015589 -0.000362 0.019318 + 12 H 2.185414 3.140970 -1.044969 -0.000471 0.000952 -0.004882 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.29318524213352 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.906D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152451 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3211158445 -2.76D+02 1.17D-02 2.58D-01 15.8 + d= 0,ls=0.0,diis 2 -156.3710650258 -4.99D-02 3.59D-03 1.44D-02 16.1 + d= 0,ls=0.0,diis 3 -156.3714495878 -3.85D-04 1.65D-03 1.44D-02 16.4 + d= 0,ls=0.0,diis 4 -156.3731783618 -1.73D-03 4.83D-04 4.33D-04 16.7 + d= 0,ls=0.0,diis 5 -156.3732199255 -4.16D-05 1.71D-04 1.71D-04 17.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3732426340 -2.27D-05 2.41D-05 4.99D-07 17.3 + d= 0,ls=0.0,diis 7 -156.3732427404 -1.06D-07 8.50D-06 5.13D-08 17.6 + + + Total DFT energy = -156.373242740440 + One electron energy = -444.503191832166 + Coulomb energy = 193.516739825172 + Exchange-Corr. energy = -24.588175678956 + Nuclear repulsion energy = 119.201384945510 + + Numeric. integr. density = 31.999996898425 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010162D+01 + MO Center= 1.3D+00, -6.9D-01, 6.7D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985100 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.026485D-01 + MO Center= 1.2D-01, -1.5D-01, 6.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333134 2 C s 6 0.239491 1 C s + 45 0.239379 10 C s 30 0.199190 6 C s + 11 0.171761 2 C s 10 -0.162032 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902499D-01 + MO Center= -4.4D-01, 1.1D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461959 1 C s 45 -0.461439 10 C s + 1 -0.151449 1 C s 40 0.151289 10 C s + + Vector 7 Occ=2.000000D+00 E=-6.783603D-01 + MO Center= 3.9D-01, -2.7D-01, 2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416780 6 C s 6 -0.292407 1 C s + 45 -0.293242 10 C s 26 0.172653 6 C s + 25 -0.163786 6 C s 12 0.160216 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.206162D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464188 2 C s 30 -0.283499 6 C s + 6 -0.185770 1 C s 45 -0.185792 10 C s + 27 -0.175008 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.517885D-01 + MO Center= 4.5D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.211493 6 C py 3 -0.172529 1 C px + 13 0.161600 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.432431D-01 + MO Center= 1.8D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.193777 1 C py 42 -0.194523 10 C px + 12 -0.192454 2 C px 27 0.178798 6 C px + 23 -0.150714 5 H s 51 -0.150661 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.296058D-01 + MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210476 1 C pz 44 0.210042 10 C pz + 9 0.155196 1 C pz 48 0.155010 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.843063D-01 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.233789 1 C pz 44 -0.234021 10 C pz + 9 0.187175 1 C pz 48 -0.187257 10 C pz + 21 0.162206 4 H s 38 0.162158 9 H s + 19 -0.160806 3 H s 49 -0.161030 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.691833D-01 + MO Center= 5.5D-02, -1.2D-01, 3.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.243047 10 C px 4 0.192903 1 C py + 46 0.191329 10 C px 23 -0.174524 5 H s + 51 0.174142 12 H s 24 -0.165040 5 H s + 52 0.164679 12 H s 28 -0.154092 6 C py + 8 0.152184 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.646659D-01 + MO Center= -7.8D-02, -5.5D-02, -4.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.225533 2 C px 3 -0.202786 1 C px + 27 -0.202392 6 C px 42 -0.177238 10 C px + 7 -0.157085 1 C px 46 -0.151896 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.344706D-01 + MO Center= 2.9D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226418 2 C py 43 -0.220024 10 C py + 3 -0.205813 1 C px 47 -0.172129 10 C py + 12 0.159161 2 C px 7 -0.157684 1 C px + 17 0.156459 2 C py 35 0.153474 7 H s + 37 -0.153451 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.416944D-01 + MO Center= 5.9D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.316710 6 C pz 29 0.292461 6 C pz + 18 0.260726 2 C pz 14 0.259050 2 C pz + 32 0.194881 6 C py 28 0.179977 6 C py + 17 0.160801 2 C py 13 0.159602 2 C py + + Vector 17 Occ=0.000000D+00 E= 3.569698D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.536310 6 C pz 18 0.517149 2 C pz + 32 -0.329512 6 C py 17 0.318237 2 C py + 14 0.313822 2 C pz 29 -0.287822 6 C pz + 22 -0.261016 4 H s 39 0.260749 9 H s + 20 0.258777 3 H s 50 -0.258982 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199209D-01 + MO Center= -1.8D-01, -1.1D-02, -9.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236559 1 C s 45 1.236143 10 C s + 24 -0.696028 5 H s 52 -0.695776 12 H s + 30 0.662036 6 C s 20 -0.621544 3 H s + 22 -0.620006 4 H s 39 -0.620011 9 H s + 50 -0.621155 11 H s 35 -0.525993 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.580391D-01 + MO Center= -2.6D-01, 2.6D-02, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.780895 5 H s 46 -0.779347 10 C px + 52 0.780073 12 H s 22 -0.664382 4 H s + 39 -0.664925 9 H s 20 -0.657585 3 H s + 50 -0.655791 11 H s 8 0.533779 1 C py + 35 0.453839 7 H s 37 0.452779 8 H s + + Vector 20 Occ=0.000000D+00 E= 1.658953D-01 + MO Center= 6.2D-01, -3.8D-01, 3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.956046 7 H s 37 -0.956660 8 H s + 32 0.636682 6 C py 6 0.536660 1 C s + 45 -0.536954 10 C s 24 0.515288 5 H s + 52 -0.516307 12 H s 8 0.489782 1 C py + 31 0.448388 6 C px 46 0.443788 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.828953D-01 + MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639333 1 C s 45 -1.639196 10 C s + 24 -0.812250 5 H s 52 0.811920 12 H s + 22 -0.761051 4 H s 39 0.759602 9 H s + 20 -0.753427 3 H s 50 0.755210 11 H s + 7 -0.313654 1 C px 47 -0.313313 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.945012D-01 + MO Center= 1.1D+00, -6.2D-01, 6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.849000 6 C s 35 -1.092291 7 H s + 37 -1.091690 8 H s 6 -0.818923 1 C s + 45 -0.819989 10 C s 24 0.718727 5 H s + 52 0.719077 12 H s 16 -0.383829 2 C px + 31 0.297622 6 C px 46 -0.253988 10 C px + + Vector 23 Occ=0.000000D+00 E= 1.976014D-01 + MO Center= -8.2D-01, 2.9D-01, -4.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.941109 3 H s 22 -0.936886 4 H s + 39 0.934755 9 H s 50 -0.937658 11 H s + 9 0.822896 1 C pz 48 0.814047 10 C pz + 47 0.508358 10 C py 8 0.504940 1 C py + 18 -0.483312 2 C pz 17 -0.289873 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.036129D-01 + MO Center= -9.1D-01, 3.4D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.994225 3 H s 50 0.996525 11 H s + 22 -0.986584 4 H s 39 -0.990209 9 H s + 9 0.788163 1 C pz 48 -0.785513 10 C pz + 47 -0.491696 10 C py 8 0.485569 1 C py + 5 0.204887 1 C pz 44 -0.203299 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354582D-01 + MO Center= 2.4D-01, -2.1D-01, 1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.051844 5 H s 52 -1.052217 12 H s + 46 0.870868 10 C px 35 -0.748788 7 H s + 37 0.749005 8 H s 8 0.567166 1 C py + 7 -0.552584 1 C px 22 -0.496233 4 H s + 39 0.497504 9 H s 32 -0.489015 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.484706D-01 + MO Center= -2.2D-01, 7.6D-03, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837115 2 C s 6 -1.078614 1 C s + 45 -1.078541 10 C s 47 0.932509 10 C py + 7 -0.887189 1 C px 30 -0.702395 6 C s + 8 -0.615163 1 C py 16 -0.580635 2 C px + 48 -0.531479 10 C pz 18 -0.306621 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447368D-01 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.805066 2 C py 7 1.298956 1 C px + 16 1.269539 2 C px 32 -1.137289 6 C py + 6 1.121679 1 C s 45 -1.121864 10 C s + 35 -1.105562 7 H s 37 1.105602 8 H s + 47 1.096628 10 C py 18 -0.807055 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363988D-01 + MO Center= 1.0D+00, -5.8D-01, 5.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.849011 6 C s 16 -2.507943 2 C px + 31 -2.354519 6 C px 15 -2.338676 2 C s + 18 -1.324291 2 C pz 33 -1.243332 6 C pz + 17 1.171912 2 C py 32 1.100137 6 C py + 8 -0.824112 1 C py 46 0.809387 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.483975D-01 + MO Center= -3.7D-01, 7.7D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.635048 10 C px 8 0.579594 1 C py + 42 0.472998 10 C px 4 -0.453650 1 C py + 9 -0.366941 1 C pz 23 0.361277 5 H s + 51 0.361242 12 H s 27 -0.284426 6 C px + 5 0.275053 1 C pz 15 -0.266960 2 C s + + + center of mass + -------------- + x = 0.17428194 y = -0.26141518 z = 0.09314234 + + moments of inertia (a.u.) + ------------------ + 218.714697665963 -25.427927041974 -26.306896330266 + -25.427927041974 253.103909651598 80.365447815239 + -26.306896330266 80.365447815239 337.642721481740 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161090 -2.279777 -2.279777 4.398464 + 1 0 1 0 0.075410 3.944960 3.944960 -7.814510 + 1 0 0 1 -0.085003 -1.221703 -1.221703 2.358403 + + 2 2 0 0 -19.133787 -70.284702 -70.284702 121.435617 + 2 1 1 0 0.341756 -7.735255 -7.735255 15.812267 + 2 1 0 1 0.230007 -8.014293 -8.014293 16.258593 + 2 0 2 0 -19.453518 -60.751220 -60.751220 102.048922 + 2 0 1 1 -0.813918 25.257145 25.257145 -51.328208 + 2 0 0 2 -20.328646 -33.384185 -33.384185 46.439725 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.226707 -1.608650 0.346475 0.000004 -0.000044 0.000041 + 2 C 0.337407 -0.337660 0.179230 -0.000023 0.000005 -0.000008 + 3 H -2.943952 -2.047265 -1.551153 -0.000011 0.000039 0.000005 + 4 H -3.604257 -0.345322 1.248940 0.000005 0.000003 -0.000009 + 5 H -2.129781 -3.363015 1.435774 -0.000000 -0.000001 -0.000017 + 6 C 2.398429 -1.300681 1.267579 0.000006 -0.000002 0.000008 + 7 H 2.336062 -3.053987 2.331375 -0.000010 -0.000010 0.000003 + 8 H 4.222276 -0.370436 1.133953 0.000009 0.000015 -0.000005 + 9 H -0.229424 1.776195 -3.269169 -0.000009 -0.000001 0.000011 + 10 C 0.387524 2.108087 -1.315387 0.000058 0.000006 -0.000016 + 11 H -0.916384 3.492716 -0.484430 -0.000023 -0.000018 -0.000020 + 12 H 2.284009 2.930033 -1.354268 -0.000006 0.000008 0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.37324274043999 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.3995578638677979 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 38 -1.3017918382118887 + i,c1(i)= 39 0.25231601609058696 + i,c1(i)= 40 9.1685173451325680E-002 + i,c1(i)= 41 9.8902730076376122E-002 + i,c1(i)= 42 4.7503097539707981E-002 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.3995578638677979 + i,c1(i)= 38 -1.3017918382118887 + i,c1(i)= 39 0.25231601609058696 + i,c1(i)= 40 9.1685173451325680E-002 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.3995578638677979 + i,c1(i)= 38 -1.3017918382118887 + i,c1(i)= 43 -2.7980064063787555 + i,c1(i)= 44 -2.3054777317600150 + i,c1(i)= 45 -1.4774506420551079 + i,c1(i)= 41 9.8902730076376122E-002 + i,c1(i)= 42 4.7503097539707981E-002 + i,c1(i)= 39 0.25231601609058696 + i,c1(i)= 40 9.1685173451325680E-002 + i,c1(i)= 41 9.8902730076376122E-002 + i,c1(i)= 46 -3.9522909598078835 + i,c1(i)= 47 -2.4354364389727337E-002 + i,c1(i)= 48 0.61652983055387545 + i,c1(i)= 49 -2.3466300418611055 + i,c1(i)= 50 -2.6825134174616245 + i,c1(i)= 51 1.7635060573435464 + i,c1(i)= 43 -2.7980064063787555 + i,c1(i)= 44 -2.3054777317600150 + i,c1(i)= 45 -1.4774506420551079 + i,c1(i)= 46 -3.9522909598078835 + i,c1(i)= 47 -2.4354364389727337E-002 + i,c1(i)= 48 0.61652983055387545 + i,c1(i)= 49 -2.3466300418611055 + i,c1(i)= 42 4.7503097539707981E-002 + i,c1(i)= 43 -2.7980064063787555 + i,c1(i)= 44 -2.3054777317600150 + i,c1(i)= 45 -1.4774506420551079 + i,c1(i)= 46 -3.9522909598078835 + i,c1(i)= 47 -2.4354364389727337E-002 + i,c1(i)= 52 2.3649663502550911 + i,c1(i)= 53 -1.3638532404850876 + i,c1(i)= 54 0.12287451319423612 + i,c1(i)= 55 2.4946082655796911 + i,c1(i)= 50 -2.6825134174616245 + i,c1(i)= 51 1.7635060573435464 + i,c1(i)= 52 2.3649663502550911 + i,c1(i)= 53 -1.3638532404850876 + i,c1(i)= 48 0.61652983055387545 + i,c1(i)= 49 -2.3466300418611055 + i,c1(i)= 50 -2.6825134174616245 + i,c1(i)= 56 -2.7475960578099716 + i,c1(i)= 57 1.6169630835812356 + i,c1(i)= 58 4.1024218021235495 + i,c1(i)= 59 -0.26561557983682160 + i,c1(i)= 54 0.12287451319423612 + i,c1(i)= 55 2.4946082655796911 + i,c1(i)= 56 -2.7475960578099716 + i,c1(i)= 57 1.6169630835812356 + i,c1(i)= 51 1.7635060573435464 + i,c1(i)= 52 2.3649663502550911 + i,c1(i)= 53 -1.3638532404850876 + i,c1(i)= 54 0.12287451319423612 + i,c1(i)= 60 -2.1762231549435213E-002 + i,c1(i)= 61 1.6059028962985846 + i,c1(i)= 62 -1.4944075264848578 + i,c1(i)= 63 -2.2774932650901851 + i,c1(i)= 58 4.1024218021235495 + i,c1(i)= 59 -0.26561557983682160 + i,c1(i)= 60 -2.1762231549435213E-002 + i,c1(i)= 61 1.6059028962985846 + i,c1(i)= 55 2.4946082655796911 + i,c1(i)= 56 -2.7475960578099716 + i,c1(i)= 57 1.6169630835812356 + i,c1(i)= 58 4.1024218021235495 + i,c1(i)= 64 0.17978913894785731 + i,c1(i)= 65 2.6000142480483461 + i,c1(i)= 66 -0.29855722579230293 + i,c1(i)= 62 -1.4944075264848578 + i,c1(i)= 63 -2.2774932650901851 + i,c1(i)= 59 -0.26561557983682160 + i,c1(i)= 60 -2.1762231549435213E-002 + i,c1(i)= 61 1.6059028962985846 + i,c1(i)= 62 -1.4944075264848578 + i,c1(i)= 63 -2.2774932650901851 + i,c1(i)= 67 -1.4159108538910372 + i,c1(i)= 68 3.8038638438281196 + i,c1(i)= 69 5.0860965871448463E-002 + i,c1(i)= 70 1.9882245177844546 + i,c1(i)= 64 0.17978913894785731 + i,c1(i)= 65 2.6000142480483461 + i,c1(i)= 66 -0.29855722579230293 + i,c1(i)= 67 -1.4159108538910372 + i,c1(i)= 68 3.8038638438281196 + i,c1(i)= 71 3.5628419010864789 + i,c1(i)= 72 -0.42637143245241338 + i,c1(i)= 69 5.0860965871448463E-002 + i,c1(i)= 70 1.9882245177844546 + i,c1(i)= 64 0.17978913894785731 + i,c1(i)= 65 2.6000142480483461 + i,c1(i)= 66 -0.29855722579230293 + i,c1(i)= 73 -2.3419410535920711 + i,c1(i)= 74 -1.4040779325782740 + i,c1(i)= 75 0.28370250566903416 + i,c1(i)= 76 0.17359247826831223 + i,c1(i)= 77 -4.6618068177305946E-002 + i,c1(i)= 78 9.1412032507054347E-002 + i,c1(i)= 79 -2.8466549990472885 + i,c1(i)= 71 3.5628419010864789 + i,c1(i)= 72 -0.42637143245241338 + i,c1(i)= 73 -2.3419410535920711 + i,c1(i)= 74 -1.4040779325782740 + i,c1(i)= 75 0.28370250566903416 + i,c1(i)= 76 0.17359247826831223 + i,c1(i)= 67 -1.4159108538910372 + i,c1(i)= 68 3.8038638438281196 + i,c1(i)= 69 5.0860965871448463E-002 + i,c1(i)= 70 1.9882245177844546 + i,c1(i)= 71 3.5628419010864789 + i,c1(i)= 72 -0.42637143245241338 + i,c1(i)= 80 -2.2194069755988837 + i,c1(i)= 81 -1.5020181482784660 + i,c1(i)= 77 -4.6618068177305946E-002 + i,c1(i)= 78 9.1412032507054347E-002 + i,c1(i)= 79 -2.8466549990472885 + i,c1(i)= 73 -2.3419410535920711 + i,c1(i)= 74 -1.4040779325782740 + i,c1(i)= 75 0.28370250566903416 + i,c1(i)= 82 -3.8362796476557928 + i,c1(i)= 83 -0.13134361226161462 + i,c1(i)= 84 0.82733311207649707 + i,c1(i)= 85 -2.2743469562311036 + i,c1(i)= 86 -2.9093473019427201 + i,c1(i)= 87 1.6542621600436997 + i,c1(i)= 80 -2.2194069755988837 + i,c1(i)= 81 -1.5020181482784660 + i,c1(i)= 82 -3.8362796476557928 + i,c1(i)= 83 -0.13134361226161462 + i,c1(i)= 84 0.82733311207649707 + i,c1(i)= 76 0.17359247826831223 + i,c1(i)= 77 -4.6618068177305946E-002 + i,c1(i)= 78 9.1412032507054347E-002 + i,c1(i)= 79 -2.8466549990472885 + i,c1(i)= 88 2.3761205553744587 + i,c1(i)= 89 -1.3427959787276302 + i,c1(i)= 85 -2.2743469562311036 + i,c1(i)= 86 -2.9093473019427201 + i,c1(i)= 87 1.6542621600436997 + i,c1(i)= 80 -2.2194069755988837 + i,c1(i)= 81 -1.5020181482784660 + i,c1(i)= 82 -3.8362796476557928 + i,c1(i)= 90 0.50444265162703217 + i,c1(i)= 91 2.4417596097342340 + i,c1(i)= 92 -2.8497263622570301 + i,c1(i)= 93 1.8551002247362951 + i,c1(i)= 94 4.1423732699901059 + i,c1(i)= 88 2.3761205553744587 + i,c1(i)= 89 -1.3427959787276302 + i,c1(i)= 90 0.50444265162703217 + i,c1(i)= 91 2.4417596097342340 + i,c1(i)= 92 -2.8497263622570301 + i,c1(i)= 83 -0.13134361226161462 + i,c1(i)= 84 0.82733311207649707 + i,c1(i)= 85 -2.2743469562311036 + i,c1(i)= 86 -2.9093473019427201 + i,c1(i)= 95 -0.30055580483130068 + i,c1(i)= 96 0.36347625612067958 + i,c1(i)= 97 0.99412735339112235 + i,c1(i)= 98 -0.40420684792520789 + i,c1(i)= 99 -2.6080517500381353 + i,c1(i)= 93 1.8551002247362951 + i,c1(i)= 94 4.1423732699901059 + i,c1(i)= 95 -0.30055580483130068 + i,c1(i)= 96 0.36347625612067958 + i,c1(i)= 97 0.99412735339112235 + i,c1(i)= 87 1.6542621600436997 + i,c1(i)= 88 2.3761205553744587 + i,c1(i)= 89 -1.3427959787276302 + i,c1(i)= 90 0.50444265162703217 + i,c1(i)= 91 2.4417596097342340 + i,c1(i)= 100 0.24903402124904728 + i,c1(i)= 101 2.4360383716585670 + i,c1(i)= 102 -0.63750063429162585 + i,c1(i)= 98 -0.40420684792520789 + i,c1(i)= 99 -2.6080517500381353 + i,c1(i)= 100 0.24903402124904728 + i,c1(i)= 92 -2.8497263622570301 + i,c1(i)= 93 1.8551002247362951 + i,c1(i)= 94 4.1423732699901059 + i,c1(i)= 103 -1.2494018551563280 + i,c1(i)= 104 3.7001477714348594 + i,c1(i)= 105 -0.12756931101529137 + i,c1(i)= 106 2.0868192423092777 + i,c1(i)= 107 3.3519057078058676 + i,c1(i)= 101 2.4360383716585670 + i,c1(i)= 102 -0.63750063429162585 + i,c1(i)= 103 -1.2494018551563280 + i,c1(i)= 104 3.7001477714348594 + i,c1(i)= 105 -0.12756931101529137 + i,c1(i)= 95 -0.30055580483130068 + i,c1(i)= 96 0.36347625612067958 + i,c1(i)= 97 0.99412735339112235 + i,c1(i)= 98 -0.40420684792520789 + i,c1(i)= 108 -0.73567033192158182 + i,c1(i)= 109 -2.2843242433163442 + i,c1(i)= 110 -1.5063640269446592 + i,c1(i)= 106 2.0868192423092777 + i,c1(i)= 107 3.3519057078058676 + i,c1(i)= 99 -2.6080517500381353 + i,c1(i)= 100 0.24903402124904728 + i,c1(i)= 101 2.4360383716585670 + i,c1(i)= 111 0.31508899524748135 + i,c1(i)= 112 0.25549978308529880 + i,c1(i)= 113 -0.19213886643098801 + i,c1(i)= 114 0.13532096747440070 + i,c1(i)= 115 -2.8953035917158214 + i,c1(i)= 108 -0.73567033192158182 + i,c1(i)= 109 -2.2843242433163442 + i,c1(i)= 110 -1.5063640269446592 + i,c1(i)= 111 0.31508899524748135 + i,c1(i)= 112 0.25549978308529880 + i,c1(i)= 102 -0.63750063429162585 + i,c1(i)= 103 -1.2494018551563280 + i,c1(i)= 104 3.7001477714348594 + i,c1(i)= 105 -0.12756931101529137 + i,c1(i)= 116 -2.1333362194377519 + i,c1(i)= 117 -1.5265856545018242 + i,c1(i)= 113 -0.19213886643098801 + i,c1(i)= 114 0.13532096747440070 + i,c1(i)= 115 -2.8953035917158214 + i,c1(i)= 106 2.0868192423092777 + i,c1(i)= 107 3.3519057078058676 + i,c1(i)= 108 -0.73567033192158182 + i,c1(i)= 118 -3.7202683355037021 + i,c1(i)= 119 -0.23833286013350191 + i,c1(i)= 120 1.0381363935991188 + i,c1(i)= 121 -2.2020638706011013 + i,c1(i)= 122 -3.1361811864238156 + i,c1(i)= 123 1.5450182627438531 + i,c1(i)= 124 2.3872747604938267 + i,c1(i)= 116 -2.1333362194377519 + i,c1(i)= 117 -1.5265856545018242 + i,c1(i)= 118 -3.7202683355037021 + i,c1(i)= 119 -0.23833286013350191 + i,c1(i)= 120 1.0381363935991188 + i,c1(i)= 121 -2.2020638706011013 + i,c1(i)= 109 -2.2843242433163442 + i,c1(i)= 110 -1.5063640269446592 + i,c1(i)= 111 0.31508899524748135 + i,c1(i)= 112 0.25549978308529880 + i,c1(i)= 113 -0.19213886643098801 + i,c1(i)= 114 0.13532096747440070 + i,c1(i)= 125 -1.3217387169701729 + i,c1(i)= 126 0.88601079005982819 + i,c1(i)= 127 2.3889109538887769 + i,c1(i)= 128 -2.9518566667040886 + i,c1(i)= 122 -3.1361811864238156 + i,c1(i)= 123 1.5450182627438531 + i,c1(i)= 124 2.3872747604938267 + i,c1(i)= 125 -1.3217387169701729 + i,c1(i)= 126 0.88601079005982819 + i,c1(i)= 115 -2.8953035917158214 + i,c1(i)= 116 -2.1333362194377519 + i,c1(i)= 117 -1.5265856545018242 + i,c1(i)= 118 -3.7202683355037021 + i,c1(i)= 129 2.0932373658913548 + i,c1(i)= 130 4.1823247378566624 + i,c1(i)= 131 -0.33549602982577975 + i,c1(i)= 132 0.74871474379079439 + i,c1(i)= 127 2.3889109538887769 + i,c1(i)= 128 -2.9518566667040886 + i,c1(i)= 129 2.0932373658913548 + i,c1(i)= 130 4.1823247378566624 + i,c1(i)= 133 0.38235181048366013 + i,c1(i)= 119 -0.23833286013350191 + i,c1(i)= 120 1.0381363935991188 + i,c1(i)= 121 -2.2020638706011013 + i,c1(i)= 122 -3.1361811864238156 + i,c1(i)= 123 1.5450182627438531 + i,c1(i)= 134 0.68599383063444186 + i,c1(i)= 135 -2.9386102349860850 + i,c1(i)= 136 0.31827890355023725 + i,c1(i)= 137 2.2720624952687878 + i,c1(i)= 131 -0.33549602982577975 + i,c1(i)= 124 2.3872747604938267 + i,c1(i)= 125 -1.3217387169701729 + i,c1(i)= 126 0.88601079005982819 + i,c1(i)= 127 2.3889109538887769 + i,c1(i)= 138 -0.97644404279094876 + i,c1(i)= 139 -1.0828928564216187 + i,c1(i)= 128 -2.9518566667040886 + i,c1(i)= 129 2.0932373658913548 + i,c1(i)= 130 4.1823247378566624 + i,c1(i)= 131 -0.33549602982577975 + i,c1(i)= 132 0.74871474379079439 + i,c1(i)= 133 0.38235181048366013 + i,c1(i)= 140 3.5964316990415988 + i,c1(i)= 141 -0.30599958790203119 + i,c1(i)= 142 2.1854139668341004 + i,c1(i)= 143 3.1409695145252563 + i,c1(i)= 144 -1.0449692313907502 + i,c1(i)= 145 -2.2267074330406174 + i,c1(i)= 146 -1.6086501213110445 + i,c1(i)= 134 0.68599383063444186 + i,c1(i)= 135 -2.9386102349860850 + i,c1(i)= 147 0.34647548482592849 + i,c1(i)= 136 0.31827890355023725 + i,c1(i)= 137 2.2720624952687878 + i,c1(i)= 138 -0.97644404279094876 + i,c1(i)= 139 -1.0828928564216187 + i,c1(i)= 140 3.5964316990415988 + i,c1(i)= 148 0.33740708790228535 + i,c1(i)= 149 -0.33765966468467007 + i,c1(i)= 141 -0.30599958790203119 + i,c1(i)= 142 2.1854139668341004 + i,c1(i)= 150 0.17922990244174708 + i,c1(i)= 151 -2.9439521843843539 + i,c1(i)= 152 -2.0472654632766201 + i,c1(i)= 153 -1.5511531607251823 + i,c1(i)= 143 3.1409695145252563 + i,c1(i)= 144 -1.0449692313907502 + i,c1(i)= 145 -2.2267074330406174 + i,c1(i)= 146 -1.6086501213110445 + i,c1(i)= 154 -3.6042570233516118 + i,c1(i)= 155 -0.34532210800538921 + i,c1(i)= 156 1.2489396751217403 + i,c1(i)= 157 -2.1297807849710995 + i,c1(i)= 158 -3.3630150709049111 + i,c1(i)= 159 1.4357743654440067 + i,c1(i)= 147 0.34647548482592849 + i,c1(i)= 148 0.33740708790228535 + i,c1(i)= 149 -0.33765966468467007 + i,c1(i)= 150 0.17922990244174708 + i,c1(i)= 151 -2.9439521843843539 + i,c1(i)= 132 0.74871474379079439 + i,c1(i)= 133 0.38235181048366013 + i,c1(i)= 160 2.3984289656131943 + i,c1(i)= 161 -1.3006814552127157 + i,c1(i)= 162 1.2675789284926242 + i,c1(i)= 163 2.3360622980433199 + i,c1(i)= 164 -3.0539869711511471 + i,c1(i)= 165 2.3313745070464140 + i,c1(i)= 134 0.68599383063444186 + i,c1(i)= 135 -2.9386102349860850 + i,c1(i)= 136 0.31827890355023725 + i,c1(i)= 152 -2.0472654632766201 + i,c1(i)= 153 -1.5511531607251823 + i,c1(i)= 154 -3.6042570233516118 + i,c1(i)= 155 -0.34532210800538921 + i,c1(i)= 156 1.2489396751217403 + i,c1(i)= 166 4.2222762057232179 + i,c1(i)= 167 -0.37043625482025877 + i,c1(i)= 168 1.1339532314609091 + i,c1(i)= 169 -0.22942373242380210 + i,c1(i)= 137 2.2720624952687878 + i,c1(i)= 138 -0.97644404279094876 + i,c1(i)= 139 -1.0828928564216187 + i,c1(i)= 140 3.5964316990415988 + i,c1(i)= 157 -2.1297807849710995 + i,c1(i)= 158 -3.3630150709049111 + i,c1(i)= 159 1.4357743654440067 + i,c1(i)= 160 2.3984289656131943 + i,c1(i)= 170 1.7761945091940916 + i,c1(i)= 171 -3.2691687199340347 + i,c1(i)= 141 -0.30599958790203119 + i,c1(i)= 142 2.1854139668341004 + i,c1(i)= 161 -1.3006814552127157 + i,c1(i)= 162 1.2675789284926242 + i,c1(i)= 172 0.38752378585142722 + i,c1(i)= 173 2.1080866188790086 + i,c1(i)= 174 -1.3153874512902717 + i,c1(i)= 175 -0.91638385768690944 + i,c1(i)= 176 3.4927156266483386 + i,c1(i)= 177 -0.48442986478877104 + i,c1(i)= 143 3.1409695145252563 + i,c1(i)= 144 -1.0449692313907502 + i,c1(i)= 145 -2.2267074330406174 + i,c1(i)= 146 -1.6086501213110445 + i,c1(i)= 147 0.34647548482592849 + i,c1(i)= 163 2.3360622980433199 + i,c1(i)= 164 -3.0539869711511471 + i,c1(i)= 165 2.3313745070464140 + i,c1(i)= 166 4.2222762057232179 + i,c1(i)= 167 -0.37043625482025877 + i,c1(i)= 178 2.2840086913589235 + i,c1(i)= 179 2.9300333212446446 + i,c1(i)= 148 0.33740708790228535 + i,c1(i)= 149 -0.33765966468467007 + i,c1(i)= 150 0.17922990244174708 + i,c1(i)= 168 1.1339532314609091 + i,c1(i)= 169 -0.22942373242380210 + i,c1(i)= 151 -2.9439521843843539 + i,c1(i)= 152 -2.0472654632766201 + i,c1(i)= 153 -1.5511531607251823 + i,c1(i)= 154 -3.6042570233516118 + i,c1(i)= 155 -0.34532210800538921 + i,c1(i)= 156 1.2489396751217403 + i,c1(i)= 170 1.7761945091940916 + i,c1(i)= 171 -3.2691687199340347 + i,c1(i)= 172 0.38752378585142722 + i,c1(i)= 173 2.1080866188790086 + i,c1(i)= 174 -1.3153874512902717 + i,c1(i)= 175 -0.91638385768690944 + i,c1(i)= 180 -1.3542681308599187 + i,c1(i)= 157 -2.1297807849710995 + i,c1(i)= 158 -3.3630150709049111 + i,c1(i)= 176 3.4927156266483386 + i,c1(i)= 177 -0.48442986478877104 + i,c1(i)= 178 2.2840086913589235 + i,c1(i)= 159 1.4357743654440067 + i,c1(i)= 160 2.3984289656131943 + i,c1(i)= 161 -1.3006814552127157 + i,c1(i)= 162 1.2675789284926242 + i,c1(i)= 179 2.9300333212446446 + i,c1(i)= 180 -1.3542681308599187 + i,c1(i)= 163 2.3360622980433199 + i,c1(i)= 164 -3.0539869711511471 + i,c1(i)= 165 2.3313745070464140 + i,c1(i)= 166 4.2222762057232179 + i,c1(i)= 167 -0.37043625482025877 + i,c1(i)= 168 1.1339532314609091 + i,c1(i)= 169 -0.22942373242380210 + i,c1(i)= 170 1.7761945091940916 + i,c1(i)= 171 -3.2691687199340347 + i,c1(i)= 172 0.38752378585142722 + i,c1(i)= 173 2.1080866188790086 + i,c1(i)= 174 -1.3153874512902717 + i,c1(i)= 175 -0.91638385768690944 + i,c1(i)= 176 3.4927156266483386 + i,c1(i)= 177 -0.48442986478877104 + i,c1(i)= 178 2.2840086913589235 + i,c1(i)= 179 2.9300333212446446 + i,c1(i)= 180 -1.3542681308599187 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.3995578638677979 + i,c1(i)= 38 -1.3017918382118887 + i,c1(i)= 39 0.25231601609058696 + i,c1(i)= 40 9.1685173451325680E-002 + i,c1(i)= 41 9.8902730076376122E-002 + i,c1(i)= 42 4.7503097539707981E-002 + i,c1(i)= 43 -2.7980064063787555 + i,c1(i)= 44 -2.3054777317600150 + i,c1(i)= 45 -1.4774506420551079 + i,c1(i)= 46 -3.9522909598078835 + i,c1(i)= 47 -2.4354364389727337E-002 + i,c1(i)= 48 0.61652983055387545 + i,c1(i)= 49 -2.3466300418611055 + i,c1(i)= 50 -2.6825134174616245 + i,c1(i)= 51 1.7635060573435464 + i,c1(i)= 52 2.3649663502550911 + i,c1(i)= 53 -1.3638532404850876 + i,c1(i)= 54 0.12287451319423612 + i,c1(i)= 55 2.4946082655796911 + i,c1(i)= 56 -2.7475960578099716 + i,c1(i)= 57 1.6169630835812356 + i,c1(i)= 58 4.1024218021235495 + i,c1(i)= 59 -0.26561557983682160 + i,c1(i)= 60 -2.1762231549435213E-002 + i,c1(i)= 61 1.6059028962985846 + i,c1(i)= 62 -1.4944075264848578 + i,c1(i)= 63 -2.2774932650901851 + i,c1(i)= 64 0.17978913894785731 + i,c1(i)= 65 2.6000142480483461 + i,c1(i)= 66 -0.29855722579230293 + i,c1(i)= 67 -1.4159108538910372 + i,c1(i)= 68 3.8038638438281196 + i,c1(i)= 69 5.0860965871448463E-002 + i,c1(i)= 70 1.9882245177844546 + i,c1(i)= 71 3.5628419010864789 + i,c1(i)= 72 -0.42637143245241338 + i,c1(i)= 73 -2.3419410535920711 + i,c1(i)= 74 -1.4040779325782740 + i,c1(i)= 75 0.28370250566903416 + i,c1(i)= 76 0.17359247826831223 + i,c1(i)= 77 -4.6618068177305946E-002 + i,c1(i)= 78 9.1412032507054347E-002 + i,c1(i)= 79 -2.8466549990472885 + i,c1(i)= 80 -2.2194069755988837 + i,c1(i)= 81 -1.5020181482784660 + i,c1(i)= 82 -3.8362796476557928 + i,c1(i)= 83 -0.13134361226161462 + i,c1(i)= 84 0.82733311207649707 + i,c1(i)= 85 -2.2743469562311036 + i,c1(i)= 86 -2.9093473019427201 + i,c1(i)= 87 1.6542621600436997 + i,c1(i)= 88 2.3761205553744587 + i,c1(i)= 89 -1.3427959787276302 + i,c1(i)= 90 0.50444265162703217 + i,c1(i)= 91 2.4417596097342340 + i,c1(i)= 92 -2.8497263622570301 + i,c1(i)= 93 1.8551002247362951 + i,c1(i)= 94 4.1423732699901059 + i,c1(i)= 95 -0.30055580483130068 + i,c1(i)= 96 0.36347625612067958 + i,c1(i)= 97 0.99412735339112235 + i,c1(i)= 98 -0.40420684792520789 + i,c1(i)= 99 -2.6080517500381353 + i,c1(i)= 100 0.24903402124904728 + i,c1(i)= 101 2.4360383716585670 + i,c1(i)= 102 -0.63750063429162585 + i,c1(i)= 103 -1.2494018551563280 + i,c1(i)= 104 3.7001477714348594 + i,c1(i)= 105 -0.12756931101529137 + i,c1(i)= 106 2.0868192423092777 + i,c1(i)= 107 3.3519057078058676 + i,c1(i)= 108 -0.73567033192158182 + i,c1(i)= 109 -2.2843242433163442 + i,c1(i)= 110 -1.5063640269446592 + i,c1(i)= 111 0.31508899524748135 + i,c1(i)= 112 0.25549978308529880 + i,c1(i)= 113 -0.19213886643098801 + i,c1(i)= 114 0.13532096747440070 + i,c1(i)= 115 -2.8953035917158214 + i,c1(i)= 116 -2.1333362194377519 + i,c1(i)= 117 -1.5265856545018242 + i,c1(i)= 118 -3.7202683355037021 + i,c1(i)= 119 -0.23833286013350191 + i,c1(i)= 120 1.0381363935991188 + i,c1(i)= 121 -2.2020638706011013 + i,c1(i)= 122 -3.1361811864238156 + i,c1(i)= 123 1.5450182627438531 + i,c1(i)= 124 2.3872747604938267 + i,c1(i)= 125 -1.3217387169701729 + i,c1(i)= 126 0.88601079005982819 + i,c1(i)= 127 2.3889109538887769 + i,c1(i)= 128 -2.9518566667040886 + i,c1(i)= 129 2.0932373658913548 + i,c1(i)= 130 4.1823247378566624 + i,c1(i)= 131 -0.33549602982577975 + i,c1(i)= 132 0.74871474379079439 + i,c1(i)= 133 0.38235181048366013 + i,c1(i)= 134 0.68599383063444186 + i,c1(i)= 135 -2.9386102349860850 + i,c1(i)= 136 0.31827890355023725 + i,c1(i)= 137 2.2720624952687878 + i,c1(i)= 138 -0.97644404279094876 + i,c1(i)= 139 -1.0828928564216187 + i,c1(i)= 140 3.5964316990415988 + i,c1(i)= 141 -0.30599958790203119 + i,c1(i)= 142 2.1854139668341004 + i,c1(i)= 143 3.1409695145252563 + i,c1(i)= 144 -1.0449692313907502 + i,c1(i)= 145 -2.2267074330406174 + i,c1(i)= 146 -1.6086501213110445 + i,c1(i)= 147 0.34647548482592849 + i,c1(i)= 148 0.33740708790228535 + i,c1(i)= 149 -0.33765966468467007 + i,c1(i)= 150 0.17922990244174708 + i,c1(i)= 151 -2.9439521843843539 + i,c1(i)= 152 -2.0472654632766201 + i,c1(i)= 153 -1.5511531607251823 + i,c1(i)= 154 -3.6042570233516118 + i,c1(i)= 155 -0.34532210800538921 + i,c1(i)= 156 1.2489396751217403 + i,c1(i)= 157 -2.1297807849710995 + i,c1(i)= 158 -3.3630150709049111 + i,c1(i)= 159 1.4357743654440067 + i,c1(i)= 160 2.3984289656131943 + i,c1(i)= 161 -1.3006814552127157 + i,c1(i)= 162 1.2675789284926242 + i,c1(i)= 163 2.3360622980433199 + i,c1(i)= 164 -3.0539869711511471 + i,c1(i)= 165 2.3313745070464140 + i,c1(i)= 166 4.2222762057232179 + i,c1(i)= 167 -0.37043625482025877 + i,c1(i)= 168 1.1339532314609091 + i,c1(i)= 169 -0.22942373242380210 + i,c1(i)= 170 1.7761945091940916 + i,c1(i)= 171 -3.2691687199340347 + i,c1(i)= 172 0.38752378585142722 + i,c1(i)= 173 2.1080866188790086 + i,c1(i)= 174 -1.3153874512902717 + i,c1(i)= 175 -0.91638385768690944 + i,c1(i)= 176 3.4927156266483386 + i,c1(i)= 177 -0.48442986478877104 + i,c1(i)= 178 2.2840086913589235 + i,c1(i)= 179 2.9300333212446446 + i,c1(i)= 180 -1.3542681308599187 + neb: sum0= 4.4097871380771939E-002 180 + + neb: Initial Path Energy + neb: ----------------------- + neb: 1 -156.37324321641793 + neb: 2 -156.29343484140384 + neb: 3 -156.17141446060302 + neb: 4 -156.29318524213352 + neb: 5 -156.37324274043999 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321641793 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.29343484140384 +C -1.269791 -0.688878 0.133520 +C 0.048518 0.052337 0.025138 +H -1.480641 -1.220006 -0.781833 +H -2.091461 -0.012888 0.326253 +H -1.241783 -1.419524 0.933207 +C 1.251486 -0.721720 0.065022 +H 1.320089 -1.453965 0.855660 +H 2.170907 -0.140558 -0.011516 +H 0.849807 -0.790806 -1.205197 +C 0.095140 1.375868 -0.157990 +H -0.749267 2.012917 0.026914 +H 1.052123 1.885374 -0.225626 + 12 + energy= -156.17141446060302 +C -1.239301 -0.743006 0.150129 +C 0.091861 -0.024669 0.048373 +H -1.506384 -1.174459 -0.794833 +H -2.030071 -0.069504 0.437806 +H -1.203532 -1.539560 0.875397 +C 1.257388 -0.710577 0.266939 +H 1.292123 -1.508010 0.981676 +H 2.192049 -0.159047 0.192343 +H 0.526069 -0.213897 -1.380121 +C 0.131783 1.289095 -0.337351 +H -0.661155 1.958033 -0.067507 +H 1.104297 1.773751 -0.389300 + 12 + energy= -156.29318524213352 +C -1.208812 -0.797133 0.166738 +C 0.135205 -0.101675 0.071609 +H -1.532128 -1.128912 -0.807834 +H -1.968680 -0.126120 0.549358 +H -1.165282 -1.659595 0.817588 +C 1.263291 -0.699434 0.468857 +H 1.264157 -1.562055 1.107693 +H 2.213190 -0.177537 0.396203 +H 0.202332 0.363012 -1.555045 +C 0.168426 1.202323 -0.516712 +H -0.573042 1.903149 -0.161928 +H 1.156471 1.662129 -0.552974 + 12 + energy= -156.37324274043999 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + Path Energy, Path Distance, |G_neb|: -1007.8149920869798 6.4486614464789396 0.20999493179782205 + neb: iteration # 1 1 + neb: using fixed point + neb: ||,= 4.1998986359564408E-002 4.4097871380771939E-002 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 18.3 + Time prior to 1st pass: 18.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152451 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2935824938 -2.77D+02 2.60D-05 1.38D-06 19.2 + d= 0,ls=0.0,diis 2 -156.2935827344 -2.41D-07 1.14D-05 1.47D-07 19.5 + d= 0,ls=0.0,diis 3 -156.2935827248 9.59D-09 7.65D-06 2.25D-07 19.8 + d= 0,ls=0.0,diis 4 -156.2935827543 -2.94D-08 1.60D-06 6.28D-09 20.1 + d= 0,ls=0.0,diis 5 -156.2935827551 -8.63D-10 3.06D-07 3.39D-10 20.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2935827552 -4.17D-11 8.17D-08 1.69D-11 20.7 + d= 0,ls=0.0,diis 7 -156.2935827552 -3.01D-12 5.27D-08 1.61D-12 21.0 + + + Total DFT energy = -156.293582755165 + One electron energy = -448.282864522261 + Coulomb energy = 195.395400058539 + Exchange-Corr. energy = -24.593122442139 + Nuclear repulsion energy = 121.187004150696 + + Numeric. integr. density = 31.999976979902 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008386D+01 + MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985433 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.251086D-01 + MO Center= 1.9D-01, -9.9D-02, -1.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363467 2 C s 30 0.260741 6 C s + 6 0.192475 1 C s 11 0.169019 2 C s + 10 -0.167135 2 C s 45 0.154721 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.997593D-01 + MO Center= -5.0D-01, -5.9D-01, 9.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540062 1 C s 30 -0.354187 6 C s + 1 -0.177272 1 C s 2 0.167569 1 C s + 12 -0.159868 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.715596D-01 + MO Center= 2.3D-01, 4.9D-01, -9.7D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.422352 10 C s 30 -0.329918 6 C s + 13 0.209022 2 C py 41 0.179693 10 C s + 40 -0.172499 10 C s 6 -0.167148 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.250147D-01 + MO Center= 4.0D-01, 3.8D-02, 9.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455531 2 C s 30 -0.272003 6 C s + 45 -0.251586 10 C s 27 -0.190510 6 C px + 6 -0.172575 1 C s 43 -0.159969 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.695667D-01 + MO Center= 3.1D-01, -3.9D-01, 4.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.207149 6 C pz 34 0.172557 7 H s + 28 -0.164143 6 C py 12 -0.158985 2 C px + 33 0.156554 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.506232D-01 + MO Center= 1.2D-01, 3.1D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.240694 10 C py 13 0.224013 2 C py + 27 0.204077 6 C px 45 -0.188611 10 C s + 17 0.166490 2 C py 4 0.157060 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.306751D-01 + MO Center= -4.1D-01, -1.7D-01, 3.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.246974 1 C pz 9 0.182851 1 C pz + 42 0.178365 10 C px 23 0.169573 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.940433D-01 + MO Center= -4.1D-01, -3.2D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.244391 1 C pz 9 0.194407 1 C pz + 19 -0.191576 3 H s 29 -0.186374 6 C pz + 20 -0.173468 3 H s 33 -0.167037 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.725287D-01 + MO Center= -5.0D-01, -3.0D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.226675 1 C py 21 0.213281 4 H s + 3 -0.205849 1 C px 22 0.201305 4 H s + 27 -0.201254 6 C px 8 0.183825 1 C py + 7 -0.167910 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.462701D-01 + MO Center= 9.1D-02, 1.7D-01, 1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.214066 1 C px 12 -0.195588 2 C px + 52 0.190597 12 H s 42 0.184798 10 C px + 4 0.177323 1 C py 13 -0.175423 2 C py + 51 0.164767 12 H s 7 0.163137 1 C px + 37 0.157330 8 H s 46 0.151110 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.310699D-01 + MO Center= 4.0D-01, -1.0D-01, -8.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.272274 6 C py 32 0.210807 6 C py + 39 -0.197742 9 H s 12 0.167779 2 C px + 14 0.152824 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.095099D-01 + MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.389699 10 C pz 44 0.345239 10 C pz + 18 0.293193 2 C pz 14 0.249556 2 C pz + 39 0.234517 9 H s 33 -0.171335 6 C pz + + Vector 17 Occ=0.000000D+00 E= 4.214933D-02 + MO Center= 3.7D-02, 3.6D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.663228 2 C pz 48 -0.591659 10 C pz + 39 0.539454 9 H s 20 0.419544 3 H s + 14 0.377785 2 C pz 44 -0.293686 10 C pz + 35 -0.154829 7 H s 45 0.152660 10 C s + + Vector 18 Occ=0.000000D+00 E= 5.190868D-02 + MO Center= 8.7D-01, -7.5D-01, -5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.027302 9 H s 30 -0.883812 6 C s + 33 0.535733 6 C pz 35 0.429405 7 H s + 32 0.391287 6 C py 6 -0.291807 1 C s + 24 0.249023 5 H s 29 0.240420 6 C pz + 45 -0.241106 10 C s 20 0.179869 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.350085D-01 + MO Center= 1.0D-01, 9.9D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.312365 1 C s 37 -1.018705 8 H s + 22 -0.919933 4 H s 30 0.682415 6 C s + 52 -0.663931 12 H s 45 0.571655 10 C s + 31 0.565956 6 C px 24 -0.539357 5 H s + 47 0.518124 10 C py 50 -0.450371 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.683653D-01 + MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.079860 7 H s 24 0.900177 5 H s + 37 -0.856835 8 H s 33 -0.749296 6 C pz + 8 0.641166 1 C py 32 0.584560 6 C py + 6 -0.572088 1 C s 20 0.460841 3 H s + 50 0.427462 11 H s 39 -0.419995 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.725519D-01 + MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.026262 5 H s 22 0.977544 4 H s + 50 0.909275 11 H s 7 0.736835 1 C px + 46 0.683529 10 C px 52 -0.678871 12 H s + 8 -0.591230 1 C py 6 0.420285 1 C s + 31 0.301283 6 C px 9 0.279016 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.846139D-01 + MO Center= 1.5D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.688929 1 C s 30 -1.233453 6 C s + 35 1.225947 7 H s 20 -0.993657 3 H s + 22 -0.661346 4 H s 37 0.616816 8 H s + 33 -0.603950 6 C pz 24 -0.536801 5 H s + 45 -0.337891 10 C s 31 -0.334277 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.029549D-01 + MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.823872 10 C s 30 -1.255042 6 C s + 52 -1.205079 12 H s 50 -1.041077 11 H s + 37 0.755468 8 H s 6 -0.599024 1 C s + 35 0.555759 7 H s 17 -0.521517 2 C py + 47 0.453818 10 C py 15 0.394153 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.107782D-01 + MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.500556 3 H s 9 1.274028 1 C pz + 24 -0.902802 5 H s 22 -0.749926 4 H s + 15 0.643618 2 C s 45 -0.562603 10 C s + 30 -0.482768 6 C s 18 -0.373212 2 C pz + 5 0.330435 1 C pz 8 0.305369 1 C py + + Vector 25 Occ=0.000000D+00 E= 2.426556D-01 + MO Center= -3.8D-02, 2.5D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.968437 4 H s 50 -0.921676 11 H s + 37 -0.901451 8 H s 35 0.879825 7 H s + 8 -0.863648 1 C py 52 0.794172 12 H s + 32 0.774011 6 C py 46 -0.722216 10 C px + 24 -0.685400 5 H s 6 -0.577329 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.651886D-01 + MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.925320 2 C s 7 -1.149158 1 C px + 6 -1.136164 1 C s 31 0.979369 6 C px + 30 -0.953772 6 C s 45 -0.776806 10 C s + 50 0.640164 11 H s 17 -0.631219 2 C py + 8 -0.491139 1 C py 46 0.450529 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.601939D-01 + MO Center= 4.4D-01, -5.0D-05, -6.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.585170 2 C px 30 -1.816713 6 C s + 46 -1.382540 10 C px 31 1.284232 6 C px + 15 1.260586 2 C s 32 -1.243601 6 C py + 6 1.065268 1 C s 52 1.014332 12 H s + 50 -1.006052 11 H s 7 0.899123 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.393374D-01 + MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.133026 2 C py 45 -2.791855 10 C s + 47 2.794148 10 C py 15 2.015374 2 C s + 31 -1.176615 6 C px 37 0.772305 8 H s + 7 0.759074 1 C px 30 0.693934 6 C s + 22 0.628590 4 H s 8 -0.559335 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.436826D-01 + MO Center= -1.4D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.622262 6 C px 7 -0.544590 1 C px + 27 -0.496050 6 C px 8 0.483808 1 C py + 3 0.439524 1 C px 21 -0.389269 4 H s + 15 0.318060 2 C s 4 -0.310650 1 C py + 36 -0.300464 8 H s 43 0.289029 10 C py + + + center of mass + -------------- + x = 0.04488792 y = -0.03149579 z = 0.02374575 + + moments of inertia (a.u.) + ------------------ + 189.533276026572 -8.804689592578 7.547155137337 + -8.804689592578 213.380725068071 18.890569412397 + 7.547155137337 18.890569412397 371.363818936149 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.010252 -0.554510 -0.554510 1.098769 + 1 0 1 0 -0.284611 0.833346 0.833346 -1.951303 + 1 0 0 1 0.079113 -0.254799 -0.254799 0.588711 + + 2 2 0 0 -18.883081 -73.889298 -73.889298 128.895515 + 2 1 1 0 0.307626 -3.068326 -3.068326 6.444278 + 2 1 0 1 0.189297 2.728683 2.728683 -5.268069 + 2 0 2 0 -20.247007 -65.862344 -65.862344 111.477680 + 2 0 1 1 -0.407903 5.447259 5.447259 -11.302421 + 2 0 0 2 -20.582632 -17.630932 -17.630932 14.679233 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.399469 -1.301810 0.252400 -0.005538 -0.004006 -0.006573 + 2 C 0.091299 0.099404 0.047925 0.042989 -0.057983 -0.039644 + 3 H -2.798053 -2.305501 -1.477578 0.001845 0.007237 0.011234 + 4 H -3.952274 -0.024346 0.616655 0.004905 -0.006876 -0.000445 + 5 H -2.346579 -2.682708 1.763513 -0.000990 0.006518 -0.006948 + 6 C 2.365042 -1.363865 0.122225 -0.006708 0.002386 0.086408 + 7 H 2.494542 -2.747866 1.616972 0.003666 0.020998 0.012832 + 8 H 4.102428 -0.265606 -0.021504 0.001605 -0.002956 -0.003811 + 9 H 1.606059 -1.494255 -2.277190 -0.050504 0.046922 -0.049144 + 10 C 0.179841 2.600008 -0.298592 -0.001195 -0.008927 -0.015879 + 11 H -1.415922 3.803833 0.050639 0.010642 -0.002857 0.012047 + 12 H 1.988288 3.562726 -0.426547 -0.000719 -0.000457 -0.000079 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.29358275516529 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 21.7 + Time prior to 1st pass: 21.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.965D+05 #integrals = 8.935D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152451 + + Grid integrated density: 31.999959824415 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1715589056 -2.78D+02 2.01D-05 1.05D-06 22.3 + Grid integrated density: 31.999959821840 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.1715590555 -1.50D-07 7.63D-06 8.16D-08 22.6 + Grid integrated density: 31.999959822601 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.1715590562 -7.52D-10 4.76D-06 7.70D-08 22.9 + Grid integrated density: 31.999959822353 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.1715590666 -1.04D-08 1.42D-06 8.52D-10 23.2 + Grid integrated density: 31.999959822404 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.1715590663 2.31D-10 9.72D-07 2.28D-09 23.5 + Grid integrated density: 31.999959822414 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1715590667 -3.63D-10 9.15D-08 2.71D-11 23.8 + Grid integrated density: 31.999959822407 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.1715590667 -3.75D-12 2.59D-08 6.41D-13 24.1 + + + Total DFT energy = -156.171559066702 + One electron energy = -449.295119246774 + Coulomb energy = 195.895031493376 + Exchange-Corr. energy = -24.573277643570 + Nuclear repulsion energy = 121.801806330267 + + Numeric. integr. density = 31.999959822407 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008653D+01 + MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.950070 10 C s 25 0.262025 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.454371D-01 + MO Center= 1.0D-01, -4.7D-02, -4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468324 2 C s 6 0.195075 1 C s + 10 -0.180101 2 C s 11 0.173530 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.088425D-01 + MO Center= -7.4D-01, -4.8D-01, 8.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562634 1 C s 1 -0.186118 1 C s + 2 0.176984 1 C s 30 -0.163310 6 C s + 45 -0.161852 10 C s 12 -0.155608 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.630809D-01 + MO Center= 5.0D-01, 2.1D-01, 7.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.388995 6 C s 45 -0.389172 10 C s + 13 -0.206667 2 C py 26 0.150815 6 C s + 41 -0.151080 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.286643D-01 + MO Center= 3.5D-01, 1.2D-01, 6.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.489346 2 C s 30 -0.312205 6 C s + 45 -0.312203 10 C s 6 -0.167760 1 C s + 43 -0.158797 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.778844D-01 + MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173126 2 C px 16 -0.169385 2 C px + 3 0.162326 1 C px 14 0.154968 2 C pz + + Vector 10 Occ=2.000000D+00 E=-4.508014D-01 + MO Center= 3.3D-02, -3.7D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206870 1 C py 27 0.202623 6 C px + 13 0.191136 2 C py 43 -0.177006 10 C py + 30 0.169235 6 C s 45 -0.169491 10 C s + 17 0.154439 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.380442D-01 + MO Center= -5.6D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275257 1 C pz 9 0.212778 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.808241D-01 + MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247205 1 C py 13 -0.212076 2 C py + 8 0.204092 1 C py 43 0.200895 10 C py + 27 -0.184088 6 C px 21 0.181281 4 H s + 23 -0.182017 5 H s 22 0.176545 4 H s + 24 -0.177234 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.610052D-01 + MO Center= -1.2D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.248744 9 H s 5 0.209827 1 C pz + 19 -0.183348 3 H s 20 -0.179675 3 H s + 9 0.177452 1 C pz 14 -0.167819 2 C pz + 18 -0.159173 2 C pz 38 0.157995 9 H s + + Vector 14 Occ=2.000000D+00 E=-3.589072D-01 + MO Center= 6.6D-01, 3.3D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.252985 10 C px 28 0.231225 6 C py + 46 -0.195945 10 C px 34 -0.183824 7 H s + 49 0.183643 11 H s 35 -0.182207 7 H s + 50 0.179908 11 H s 32 0.172094 6 C py + + Vector 15 Occ=2.000000D+00 E=-3.478965D-01 + MO Center= 2.9D-01, 8.6D-02, 9.8D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.216287 1 C px 42 0.192049 10 C px + 12 -0.189484 2 C px 7 0.173427 1 C px + 52 0.170406 12 H s 37 0.169489 8 H s + 46 0.160914 10 C px 27 0.158541 6 C px + 6 0.155197 1 C s + + Vector 16 Occ=2.000000D+00 E=-1.466716D-01 + MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.468976 10 C pz 33 -0.412281 6 C pz + 44 0.337217 10 C pz 29 -0.275512 6 C pz + 32 -0.240466 6 C py 28 -0.205939 6 C py + + Vector 17 Occ=0.000000D+00 E=-6.467727D-02 + MO Center= 5.0D-01, -8.7D-02, -9.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.906075 9 H s 38 0.284101 9 H s + 18 0.269435 2 C pz 48 0.253602 10 C pz + 33 0.241143 6 C pz 30 -0.223928 6 C s + 45 -0.223299 10 C s 29 0.192167 6 C pz + 44 0.184658 10 C pz 15 -0.182796 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.006361D-02 + MO Center= 2.4D-01, -8.2D-03, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.741113 2 C pz 20 0.405508 3 H s + 48 -0.394302 10 C pz 14 0.384050 2 C pz + 33 -0.352036 6 C pz 39 0.340890 9 H s + 30 0.316576 6 C s 45 0.317766 10 C s + 15 -0.278383 2 C s 32 -0.215589 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.342986D-01 + MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.669109 1 C s 22 -0.917083 4 H s + 24 -0.920953 5 H s 37 -0.649897 8 H s + 52 -0.648672 12 H s 20 -0.620589 3 H s + 30 0.558369 6 C s 45 0.556779 10 C s + 47 0.461704 10 C py 31 0.444229 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.677810D-01 + MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.233482 4 H s 24 -1.227010 5 H s + 8 -0.959677 1 C py 7 0.542526 1 C px + 35 -0.491508 7 H s 50 0.488577 11 H s + 32 -0.377068 6 C py 46 0.345447 10 C px + 52 -0.306735 12 H s 37 0.300352 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.691508D-01 + MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.830910 8 H s 52 0.828914 12 H s + 35 -0.766917 7 H s 50 -0.763482 11 H s + 7 -0.717897 1 C px 46 -0.665473 10 C px + 15 0.552462 2 C s 32 -0.450645 6 C py + 8 -0.417060 1 C py 31 -0.394509 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.868562D-01 + MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.749638 1 C s 20 -1.284050 3 H s + 30 -0.776577 6 C s 45 -0.773368 10 C s + 50 0.722933 11 H s 15 -0.717050 2 C s + 35 0.716777 7 H s 9 -0.554473 1 C pz + 37 0.529631 8 H s 52 0.522667 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.069994D-01 + MO Center= -8.8D-01, -6.2D-01, -6.0D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.293408 3 H s 9 1.211350 1 C pz + 22 -0.906592 4 H s 24 -0.906596 5 H s + 30 -0.842088 6 C s 45 -0.788627 10 C s + 15 0.633733 2 C s 35 0.440973 7 H s + 37 0.424861 8 H s 50 0.411125 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.128065D-01 + MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.682236 10 C s 30 1.657182 6 C s + 52 1.001484 12 H s 37 -0.987212 8 H s + 50 0.948530 11 H s 35 -0.936318 7 H s + 17 0.447764 2 C py 47 -0.301813 10 C py + 33 0.272521 6 C pz 16 -0.247582 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.550353D-01 + MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.079355 7 H s 50 -1.057750 11 H s + 37 -0.919082 8 H s 52 0.912662 12 H s + 46 -0.899680 10 C px 32 0.808856 6 C py + 22 0.713376 4 H s 24 -0.707639 5 H s + 8 -0.614535 1 C py 33 -0.456509 6 C pz + + Vector 26 Occ=0.000000D+00 E= 2.604479D-01 + MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.829486 2 C s 6 -1.283422 1 C s + 7 -1.119806 1 C px 30 -0.774569 6 C s + 45 -0.772936 10 C s 31 0.761593 6 C px + 16 -0.737027 2 C px 8 -0.666274 1 C py + 50 0.630189 11 H s 46 0.609455 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.765513D-01 + MO Center= 5.3D-01, 2.1D-01, 3.8D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.493518 2 C s 16 2.310857 2 C px + 30 -1.646093 6 C s 45 -1.644973 10 C s + 47 1.531277 10 C py 32 -1.500846 6 C py + 17 1.199121 2 C py 7 0.970086 1 C px + 6 0.908128 1 C s 46 -0.899226 10 C px + + Vector 28 Occ=0.000000D+00 E= 4.282634D-01 + MO Center= 5.5D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.705842 2 C py 31 -2.050028 6 C px + 47 1.903725 10 C py 30 1.866363 6 C s + 45 -1.870187 10 C s 16 -1.522694 2 C px + 18 -0.818010 2 C pz 37 0.815120 8 H s + 52 -0.815323 12 H s 8 -0.779248 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.471765D-01 + MO Center= -4.1D-01, -3.0D-01, 8.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.582137 1 C py 4 -0.428094 1 C py + 27 -0.416549 6 C px 21 -0.384306 4 H s + 23 0.385681 5 H s 43 0.349425 10 C py + 7 -0.329297 1 C px 31 0.325758 6 C px + 42 0.248694 10 C px 46 -0.244677 10 C px + + + center of mass + -------------- + x = 0.08810684 y = -0.10817833 z = 0.04683516 + + moments of inertia (a.u.) + ------------------ + 188.613914437353 -16.131438091651 -3.867061469532 + -16.131438091651 218.358529543511 40.265543944307 + -3.867061469532 40.265543944307 355.741021955373 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.382769 -1.291835 -1.291835 2.200901 + 1 0 1 0 -0.258906 1.823945 1.823945 -3.906795 + 1 0 0 1 -0.134419 -0.655968 -0.655968 1.177517 + + 2 2 0 0 -19.828205 -72.599916 -72.599916 125.371627 + 2 1 1 0 1.123345 -5.124626 -5.124626 11.372596 + 2 1 0 1 -0.506821 -1.130958 -1.130958 1.755096 + 2 0 2 0 -21.205698 -63.102573 -63.102573 104.999448 + 2 0 1 1 0.363859 12.519092 12.519092 -24.674324 + 2 0 0 2 -19.909154 -20.508703 -20.508703 21.108251 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.341956 -1.404053 0.283817 0.001532 -0.002452 -0.011319 + 2 C 0.173393 -0.046806 0.091139 0.019589 0.018570 0.027372 + 3 H -2.846692 -2.219464 -1.502142 0.003700 0.005733 0.012325 + 4 H -3.836348 -0.131250 0.827362 0.006844 -0.009356 -0.002812 + 5 H -2.274316 -2.909430 1.654342 -0.003042 0.008223 -0.008029 + 6 C 2.376670 -1.343154 0.504498 -0.054460 0.035486 -0.005273 + 7 H 2.441732 -2.849915 1.855032 0.002725 0.018859 0.006849 + 8 H 4.142357 -0.300546 0.363491 0.001583 -0.000995 -0.001338 + 9 H 0.994062 -0.404085 -2.607528 0.006338 -0.011831 -0.052411 + 10 C 0.249032 2.436651 -0.637733 0.000185 -0.060794 0.023029 + 11 H -1.249547 3.700173 -0.127705 0.014593 -0.002591 0.013524 + 12 H 2.086815 3.351893 -0.735652 0.000412 0.001147 -0.001918 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17155906670169 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 24.7 + Time prior to 1st pass: 24.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152451 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2933323900 -2.77D+02 2.55D-05 1.30D-06 25.4 + d= 0,ls=0.0,diis 2 -156.2933326380 -2.48D-07 6.01D-06 4.18D-08 25.7 + d= 0,ls=0.0,diis 3 -156.2933326356 2.35D-09 4.32D-06 6.61D-08 26.0 + d= 0,ls=0.0,diis 4 -156.2933326439 -8.27D-09 1.21D-06 3.24D-09 26.3 + d= 0,ls=0.0,diis 5 -156.2933326443 -4.35D-10 2.87D-07 3.29D-10 26.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2933326444 -4.02D-11 6.22D-08 8.51D-12 26.9 + d= 0,ls=0.0,diis 7 -156.2933326444 -3.07D-12 4.23D-08 1.36D-12 27.2 + + + Total DFT energy = -156.293332644383 + One electron energy = -448.276860543242 + Coulomb energy = 195.392110444350 + Exchange-Corr. energy = -24.592756267547 + Nuclear repulsion energy = 121.184173722055 + + Numeric. integr. density = 31.999976777473 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008379D+01 + MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985433 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.251201D-01 + MO Center= 1.0D-01, 5.6D-02, -6.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363664 2 C s 45 0.260530 10 C s + 6 0.192527 1 C s 11 0.169022 2 C s + 10 -0.167156 2 C s 30 0.154625 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.997379D-01 + MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540241 1 C s 45 -0.353705 10 C s + 1 -0.177355 1 C s 2 0.167656 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.715406D-01 + MO Center= 5.9D-01, -1.6D-01, 1.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422343 6 C s 45 -0.330372 10 C s + 26 0.179672 6 C s 25 -0.172485 6 C s + 6 -0.166412 1 C s 12 0.153033 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.250341D-01 + MO Center= 3.0D-01, 2.1D-01, 3.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455633 2 C s 45 -0.272247 10 C s + 30 -0.251632 6 C s 43 -0.216841 10 C py + 6 -0.172482 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.695396D-01 + MO Center= -8.3D-02, 3.0D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.185309 10 C px 49 -0.172346 11 H s + 43 -0.152289 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.506463D-01 + MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.222211 6 C px 30 0.188582 6 C s + 42 -0.174900 10 C px 4 0.168308 1 C py + 12 -0.156218 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.306508D-01 + MO Center= -3.0D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.194102 6 C py 5 0.182854 1 C pz + 21 0.170396 4 H s 3 -0.150519 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.938935D-01 + MO Center= -3.8D-01, -3.5D-01, -7.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.271119 1 C pz 9 0.216216 1 C pz + 19 -0.191223 3 H s 20 -0.173156 3 H s + 28 -0.161086 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.725449D-01 + MO Center= -4.8D-01, -3.2D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.278793 1 C py 8 0.225420 1 C py + 23 -0.213713 5 H s 24 -0.201716 5 H s + 42 0.183079 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.463038D-01 + MO Center= 2.5D-01, -1.2D-01, 9.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.271574 1 C px 12 -0.262266 2 C px + 27 0.220898 6 C px 7 0.211443 1 C px + 37 0.190608 8 H s 16 -0.177734 2 C px + 36 0.164700 8 H s 52 0.157005 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.312395D-01 + MO Center= 2.3D-01, 1.9D-01, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.248938 2 C py 44 0.228933 10 C pz + 39 -0.197545 9 H s 48 0.197703 10 C pz + 17 0.182630 2 C py 29 0.174506 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.093484D-01 + MO Center= 6.7D-01, -2.3D-01, 1.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317145 6 C pz 18 0.309793 2 C pz + 29 0.276071 6 C pz 14 0.270682 2 C pz + 39 0.234708 9 H s 32 0.232703 6 C py + 28 0.211979 6 C py 48 -0.203592 10 C pz + 44 -0.185050 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.208777D-02 + MO Center= 4.4D-01, -3.6D-01, -6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.646267 2 C pz 39 0.560007 9 H s + 33 -0.496011 6 C pz 20 0.421551 3 H s + 14 0.354796 2 C pz 32 -0.318247 6 C py + 29 -0.240201 6 C pz 17 0.181708 2 C py + 28 -0.168053 6 C py 9 0.153896 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.153294D-02 + MO Center= 9.2D-02, 6.4D-01, -9.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.014649 9 H s 45 -0.882237 10 C s + 48 0.626510 10 C pz 50 0.430899 11 H s + 6 -0.287656 1 C s 44 0.278458 10 C pz + 22 0.253161 4 H s 30 -0.242677 6 C s + 46 0.194929 10 C px 7 0.176460 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.349854D-01 + MO Center= 1.8D-01, -4.7D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.311576 1 C s 52 -1.018168 12 H s + 24 -0.922703 5 H s 45 0.684609 10 C s + 37 -0.663042 8 H s 30 0.571621 6 C s + 22 -0.535077 4 H s 31 0.474283 6 C px + 46 0.463008 10 C px 35 -0.450478 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.682483D-01 + MO Center= -2.8D-01, 6.3D-01, -6.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.081515 11 H s 22 0.878132 4 H s + 52 -0.860856 12 H s 46 0.815085 10 C px + 7 0.730932 1 C px 6 -0.559858 1 C s + 48 -0.470349 10 C pz 20 0.455175 3 H s + 35 0.443867 7 H s 37 -0.430539 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.726768D-01 + MO Center= -3.6D-01, -7.5D-01, 5.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.051596 4 H s 24 0.968117 5 H s + 8 0.957602 1 C py 35 0.903541 7 H s + 37 -0.667336 8 H s 32 0.586628 6 C py + 6 0.459014 1 C s 33 -0.366536 6 C pz + 47 0.327090 10 C py 4 0.256578 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.845500D-01 + MO Center= -6.7D-01, 3.3D-01, -1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.683330 1 C s 45 -1.229722 10 C s + 50 1.226360 11 H s 20 -0.992855 3 H s + 24 -0.672718 5 H s 47 -0.616022 10 C py + 52 0.618737 12 H s 22 -0.526716 4 H s + 48 -0.355739 10 C pz 30 -0.333539 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.030290D-01 + MO Center= 1.3D+00, -1.7D-01, 4.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835530 6 C s 45 -1.243873 10 C s + 37 -1.213658 8 H s 35 -1.043711 7 H s + 52 0.750799 12 H s 6 -0.598680 1 C s + 50 0.546179 11 H s 31 0.393103 6 C px + 15 0.381759 2 C s 16 -0.353726 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.107464D-01 + MO Center= -1.2D+00, -7.5D-01, -2.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.507665 3 H s 9 1.307145 1 C pz + 22 -0.902394 4 H s 24 -0.745854 5 H s + 15 0.641126 2 C s 30 -0.525932 6 C s + 45 -0.503806 10 C s 18 -0.388348 2 C pz + 5 0.335624 1 C pz 50 0.312378 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.426774D-01 + MO Center= 2.1D-01, -1.8D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.966594 5 H s 35 -0.930177 7 H s + 52 -0.900596 12 H s 46 0.881587 10 C px + 50 0.874666 11 H s 37 0.791747 8 H s + 22 -0.689753 4 H s 7 -0.684393 1 C px + 32 -0.597897 6 C py 6 -0.574157 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.650816D-01 + MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.929254 2 C s 6 -1.138397 1 C s + 7 -0.981513 1 C px 45 -0.956448 10 C s + 47 0.893180 10 C py 8 -0.791733 1 C py + 30 -0.778597 6 C s 16 -0.744118 2 C px + 35 0.635604 7 H s 31 0.556494 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.601914D-01 + MO Center= 3.2D-01, 2.2D-01, -7.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.980568 2 C py 45 -1.816976 10 C s + 47 1.684155 10 C py 16 1.523156 2 C px + 32 -1.295108 6 C py 15 1.257784 2 C s + 7 1.171884 1 C px 6 1.065002 1 C s + 37 1.015974 8 H s 35 -1.006945 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.393546D-01 + MO Center= 9.8D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.791210 6 C s 16 -2.475604 2 C px + 31 -2.463021 6 C px 15 -2.016096 2 C s + 17 1.701739 2 C py 32 1.094874 6 C py + 18 -1.021580 2 C pz 46 0.894051 10 C px + 8 -0.859551 1 C py 33 -0.851521 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.436348D-01 + MO Center= -5.4D-01, 6.9D-02, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.618912 1 C py 46 -0.583533 10 C px + 4 -0.466622 1 C py 42 0.444067 10 C px + 23 0.389864 5 H s 9 -0.378405 1 C pz + 47 -0.339290 10 C py 15 -0.316433 2 C s + 43 0.304968 10 C py 51 0.300101 12 H s + + + center of mass + -------------- + x = 0.13122433 y = -0.18488496 z = 0.07003857 + + moments of inertia (a.u.) + ------------------ + 198.287872913529 -21.690819933891 -15.138742436909 + -21.690819933891 231.581032036603 60.750954211899 + -15.138742436909 60.750954211899 344.410117235203 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.252712 -1.776579 -1.776579 3.300446 + 1 0 1 0 0.146191 3.004546 3.004546 -5.862902 + 1 0 0 1 -0.050852 -0.910041 -0.910041 1.769231 + + 2 2 0 0 -19.545295 -71.208485 -71.208485 122.871674 + 2 1 1 0 0.666480 -6.918666 -6.918666 14.503812 + 2 1 0 1 -0.262478 -4.593149 -4.593149 8.923819 + 2 0 2 0 -19.438727 -60.632525 -60.632525 101.826323 + 2 0 1 1 -0.042862 18.985165 18.985165 -38.013193 + 2 0 0 2 -20.880742 -26.290181 -26.290181 31.699620 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.284309 -1.506250 0.315132 -0.004738 -0.005493 -0.006151 + 2 C 0.255585 -0.192478 0.135997 -0.013041 0.041865 -0.069770 + 3 H -2.895317 -2.133417 -1.526697 0.004124 0.003177 0.012453 + 4 H -3.720399 -0.238206 1.038047 0.006364 -0.006526 -0.003073 + 5 H -2.202078 -3.136118 1.545125 -0.002708 0.006617 -0.004463 + 6 C 2.387307 -1.321707 0.885963 -0.003947 -0.004293 -0.017180 + 7 H 2.388934 -2.951949 2.093036 0.000707 0.015102 0.006544 + 8 H 4.182310 -0.335472 0.748496 -0.000774 -0.000427 -0.000131 + 9 H 0.382485 0.686184 -2.938316 0.021618 -0.081282 -0.010486 + 10 C 0.318467 2.271851 -0.977030 -0.022526 0.030520 0.077718 + 11 H -1.083144 3.596495 -0.306091 0.015435 -0.000214 0.019400 + 12 H 2.185362 3.141081 -1.044744 -0.000512 0.000954 -0.004861 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.29333264438284 + neb: sum0,sum0_old= 4.3646708023185148E-002 4.4097871380771939E-002 1 T 1.0000000000000002E-002 + + neb: Path Energy # 1 + ---------------------------- + neb: 1 -156.37324321641793 + neb: 2 -156.29358275516529 + neb: 3 -156.17155906670169 + neb: 4 -156.29333264438284 + neb: 5 -156.37324274043999 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321641793 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.29358275516529 +C -1.269744 -0.688888 0.133564 +C 0.048313 0.052602 0.025361 +H -1.480665 -1.220018 -0.781900 +H -2.091452 -0.012883 0.326319 +H -1.241756 -1.419627 0.933211 +C 1.251526 -0.721726 0.064679 +H 1.320054 -1.454107 0.855665 +H 2.170911 -0.140553 -0.011379 +H 0.849889 -0.790725 -1.205037 +C 0.095168 1.375864 -0.158008 +H -0.749274 2.012901 0.026797 +H 1.052156 1.885313 -0.225719 + 12 + energy= -156.17155906670169 +C -1.239309 -0.742993 0.150189 +C 0.091756 -0.024769 0.048228 +H -1.506404 -1.174489 -0.794899 +H -2.030107 -0.069455 0.437821 +H -1.203516 -1.539604 0.875440 +C 1.257679 -0.710766 0.266969 +H 1.292108 -1.508109 0.981640 +H 2.192040 -0.159042 0.192351 +H 0.526035 -0.213833 -1.379844 +C 0.131782 1.289420 -0.337474 +H -0.661231 1.958046 -0.067579 +H 1.104294 1.773745 -0.389290 + 12 + energy= -156.29333264438284 +C -1.208804 -0.797073 0.166761 +C 0.135250 -0.101855 0.071966 +H -1.532135 -1.128955 -0.807893 +H -1.968749 -0.126053 0.549310 +H -1.165289 -1.659561 0.817645 +C 1.263308 -0.699417 0.468831 +H 1.264169 -1.562104 1.107586 +H 2.213182 -0.177524 0.396087 +H 0.202402 0.363113 -1.554889 +C 0.168525 1.202212 -0.517022 +H -0.573175 1.903182 -0.161976 +H 1.156443 1.662188 -0.552854 + 12 + energy= -156.37324274043999 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 114 6.7205916355628184E-002 +@neb +@neb NEB Method +@neb algorithm = 0 +@neb maxiter = 5 +@neb nbeads = 5 +@neb nhist = 10 +@neb natoms = 12 +@neb stepsize = 0.100E-01 +@neb trust = 0.100E+00 +@neb kbeads = 0.100E-02 +@neb Gmax tolerance = 0.450E-03 +@neb Grms tolerance = 0.300E-03 +@neb Xmax tolerance = 0.180E-03 +@neb Xrms tolerance = 0.120E-03 +@neb + +@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime +@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 1 -156.282929 -156.293583 -156.373243 -156.171559 0.67206 0.01161 0.00012 0.00226 416.2 + ok + + neb: iteration # 2 2 + neb: using fixed point + neb: ||,= 0.11934094299957834 0.11876471793453527 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 27.9 + Time prior to 1st pass: 27.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2939784083 -2.77D+02 6.61D-05 7.93D-06 28.5 + d= 0,ls=0.0,diis 2 -156.2939800259 -1.62D-06 1.42D-05 1.86D-07 28.8 + d= 0,ls=0.0,diis 3 -156.2939800055 2.04D-08 9.92D-06 3.94D-07 29.1 + d= 0,ls=0.0,diis 4 -156.2939800559 -5.04D-08 2.27D-06 9.23D-09 29.4 + d= 0,ls=0.0,diis 5 -156.2939800573 -1.37D-09 4.35D-07 6.72D-10 29.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2939800574 -8.29D-11 1.35D-07 4.07D-11 29.9 + d= 0,ls=0.0,diis 7 -156.2939800574 -5.34D-12 6.07D-08 2.01D-12 30.2 + + + Total DFT energy = -156.293980057368 + One electron energy = -448.276064096748 + Coulomb energy = 195.392034981954 + Exchange-Corr. energy = -24.593022992523 + Nuclear repulsion energy = 121.183072049948 + + Numeric. integr. density = 31.999977188208 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008392D+01 + MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985433 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.250497D-01 + MO Center= 1.9D-01, -9.8D-02, -1.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363432 2 C s 30 0.260516 6 C s + 6 0.192686 1 C s 11 0.169013 2 C s + 10 -0.167126 2 C s 45 0.154950 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.997044D-01 + MO Center= -5.0D-01, -5.9D-01, 9.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540265 1 C s 30 -0.353862 6 C s + 1 -0.177311 1 C s 2 0.167603 1 C s + 12 -0.159803 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.716027D-01 + MO Center= 2.3D-01, 4.9D-01, -9.9D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.422381 10 C s 30 -0.330696 6 C s + 13 0.208994 2 C py 41 0.179640 10 C s + 40 -0.172452 10 C s 6 -0.166307 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.249243D-01 + MO Center= 4.0D-01, 4.0D-02, 9.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455821 2 C s 30 -0.271872 6 C s + 45 -0.251606 10 C s 27 -0.190278 6 C px + 6 -0.172833 1 C s 43 -0.160295 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.694682D-01 + MO Center= 3.0D-01, -3.9D-01, 4.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.207091 6 C pz 34 0.172413 7 H s + 28 -0.163555 6 C py 12 -0.158981 2 C px + 33 0.156545 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.505974D-01 + MO Center= 1.1D-01, 3.1D-01, 1.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.240532 10 C py 13 0.224074 2 C py + 27 0.204036 6 C px 45 -0.188451 10 C s + 17 0.166626 2 C py 4 0.156655 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.306865D-01 + MO Center= -4.0D-01, -1.7D-01, 3.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.246334 1 C pz 9 0.182437 1 C pz + 42 0.178910 10 C px 23 0.169356 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.940189D-01 + MO Center= -4.1D-01, -3.3D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.245091 1 C pz 9 0.195002 1 C pz + 19 -0.191806 3 H s 29 -0.186613 6 C pz + 20 -0.173735 3 H s 33 -0.167216 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.724851D-01 + MO Center= -5.0D-01, -3.0D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.227342 1 C py 21 0.213115 4 H s + 3 -0.204837 1 C px 22 0.201140 4 H s + 27 -0.200696 6 C px 8 0.184326 1 C py + 7 -0.167138 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.464046D-01 + MO Center= 9.3D-02, 1.6D-01, 1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.214698 1 C px 12 -0.195966 2 C px + 52 0.190082 12 H s 42 0.184154 10 C px + 4 0.176634 1 C py 13 -0.175231 2 C py + 7 0.163626 1 C px 51 0.164327 12 H s + 37 0.157934 8 H s 46 0.150626 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.309703D-01 + MO Center= 4.0D-01, -1.0D-01, -8.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.272460 6 C py 32 0.211029 6 C py + 39 -0.197451 9 H s 12 0.168336 2 C px + 14 0.152407 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.097241D-01 + MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.389521 10 C pz 44 0.345202 10 C pz + 18 0.293334 2 C pz 14 0.249872 2 C pz + 39 0.233808 9 H s 33 -0.171033 6 C pz + + Vector 17 Occ=0.000000D+00 E= 4.209999D-02 + MO Center= 3.3D-02, 3.7D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.664587 2 C pz 48 -0.593222 10 C pz + 39 0.529274 9 H s 20 0.418673 3 H s + 14 0.378474 2 C pz 44 -0.294693 10 C pz + 35 -0.157604 7 H s 45 0.154834 10 C s + + Vector 18 Occ=0.000000D+00 E= 5.236590D-02 + MO Center= 8.7D-01, -7.6D-01, -5.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.033449 9 H s 30 -0.887376 6 C s + 33 0.535488 6 C pz 35 0.430827 7 H s + 32 0.391775 6 C py 6 -0.295065 1 C s + 24 0.249472 5 H s 29 0.239739 6 C pz + 45 -0.240438 10 C s 20 0.185140 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.350374D-01 + MO Center= 1.0D-01, 1.0D-01, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.312144 1 C s 37 -1.017555 8 H s + 22 -0.921137 4 H s 30 0.678657 6 C s + 52 -0.664361 12 H s 45 0.572359 10 C s + 31 0.565394 6 C px 24 -0.538230 5 H s + 47 0.518210 10 C py 50 -0.450858 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.683587D-01 + MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.080426 7 H s 24 0.902307 5 H s + 37 -0.855339 8 H s 33 -0.751151 6 C pz + 8 0.641203 1 C py 32 0.584646 6 C py + 6 -0.572861 1 C s 20 0.458627 3 H s + 39 -0.423916 9 H s 50 0.425240 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.725300D-01 + MO Center= -8.5D-01, 1.9D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.023438 5 H s 22 0.977076 4 H s + 50 0.909466 11 H s 7 0.737376 1 C px + 46 0.685106 10 C px 52 -0.681995 12 H s + 8 -0.589350 1 C py 6 0.419058 1 C s + 31 0.302604 6 C px 9 0.278027 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.845650D-01 + MO Center= 1.5D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.686965 1 C s 30 -1.230824 6 C s + 35 1.224122 7 H s 20 -0.995109 3 H s + 22 -0.658772 4 H s 37 0.616992 8 H s + 33 -0.604689 6 C pz 24 -0.537420 5 H s + 45 -0.337993 10 C s 31 -0.334357 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.029560D-01 + MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.822501 10 C s 30 -1.256285 6 C s + 52 -1.202900 12 H s 50 -1.041942 11 H s + 37 0.758055 8 H s 6 -0.598927 1 C s + 35 0.555302 7 H s 17 -0.521652 2 C py + 47 0.453926 10 C py 15 0.395764 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.107429D-01 + MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.498397 3 H s 9 1.273543 1 C pz + 24 -0.903667 5 H s 22 -0.749957 4 H s + 15 0.641097 2 C s 45 -0.566225 10 C s + 30 -0.479681 6 C s 18 -0.373732 2 C pz + 5 0.330428 1 C pz 8 0.304278 1 C py + + Vector 25 Occ=0.000000D+00 E= 2.426208D-01 + MO Center= -4.1D-02, 2.6D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.969841 4 H s 50 -0.923316 11 H s + 37 -0.901085 8 H s 35 0.875845 7 H s + 8 -0.864044 1 C py 52 0.793130 12 H s + 32 0.773998 6 C py 46 -0.722027 10 C px + 24 -0.685933 5 H s 6 -0.577845 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.651588D-01 + MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.926739 2 C s 7 -1.148392 1 C px + 6 -1.136936 1 C s 31 0.980903 6 C px + 30 -0.954507 6 C s 45 -0.776735 10 C s + 50 0.637198 11 H s 17 -0.632681 2 C py + 8 -0.492750 1 C py 46 0.447429 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.599838D-01 + MO Center= 4.4D-01, 2.1D-03, -6.6D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.583471 2 C px 30 -1.812500 6 C s + 46 -1.383957 10 C px 31 1.281441 6 C px + 15 1.251078 2 C s 32 -1.239690 6 C py + 6 1.067292 1 C s 52 1.016554 12 H s + 50 -1.006932 11 H s 7 0.900221 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.391871D-01 + MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.132264 2 C py 45 -2.793554 10 C s + 47 2.793967 10 C py 15 2.018962 2 C s + 31 -1.173714 6 C px 37 0.771470 8 H s + 7 0.759944 1 C px 30 0.690246 6 C s + 22 0.627458 4 H s 8 -0.557952 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.437437D-01 + MO Center= -1.4D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.623407 6 C px 7 -0.542805 1 C px + 27 -0.496212 6 C px 8 0.485137 1 C py + 3 0.439264 1 C px 21 -0.388925 4 H s + 15 0.318897 2 C s 4 -0.310873 1 C py + 36 -0.300947 8 H s 43 0.289281 10 C py + + + center of mass + -------------- + x = 0.04475416 y = -0.03126153 z = 0.02369345 + + moments of inertia (a.u.) + ------------------ + 189.568875434475 -8.804137687596 7.602958263343 + -8.804137687596 213.365157132719 18.880408517830 + 7.602958263343 18.880408517830 371.392649867297 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.011130 -0.553244 -0.553244 1.095358 + 1 0 1 0 -0.283235 0.831047 0.831047 -1.945329 + 1 0 0 1 0.078614 -0.254381 -0.254381 0.587377 + + 2 2 0 0 -18.885703 -73.887943 -73.887943 128.890183 + 2 1 1 0 0.310776 -3.067037 -3.067037 6.444851 + 2 1 0 1 0.189643 2.742279 2.742279 -5.294914 + 2 0 2 0 -20.245703 -65.872021 -65.872021 111.498338 + 2 0 1 1 -0.408229 5.446711 5.446711 -11.301652 + 2 0 0 2 -20.582108 -17.628570 -17.628570 14.675031 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.399326 -1.301865 0.252698 -0.005355 -0.003964 -0.006530 + 2 C 0.090452 0.100363 0.049309 0.042429 -0.057514 -0.039405 + 3 H -2.798163 -2.305499 -1.477940 0.001762 0.007106 0.011066 + 4 H -3.952217 -0.024377 0.617114 0.004927 -0.006810 -0.000452 + 5 H -2.346378 -2.683382 1.763505 -0.000984 0.006458 -0.006897 + 6 C 2.364983 -1.364022 0.120439 -0.006403 0.002413 0.085780 + 7 H 2.494266 -2.748561 1.616654 0.003694 0.020687 0.013224 + 8 H 4.102498 -0.265528 -0.020617 0.001628 -0.002961 -0.003736 + 9 H 1.606594 -1.493652 -2.276111 -0.050517 0.046961 -0.049059 + 10 C 0.179922 2.600454 -0.298754 -0.001122 -0.008857 -0.015941 + 11 H -1.415956 3.803774 0.049820 0.010698 -0.003001 0.012016 + 12 H 1.988528 3.562308 -0.427199 -0.000757 -0.000518 -0.000066 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.29398005736843 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 30.9 + Time prior to 1st pass: 30.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.965D+05 #integrals = 8.935D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + Grid integrated density: 31.999959578256 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1719169378 -2.78D+02 4.26D-05 3.81D-06 31.7 + Grid integrated density: 31.999959577896 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.1719175469 -6.09D-07 1.07D-05 1.37D-07 32.0 + Grid integrated density: 31.999959579432 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.1719175457 1.19D-09 7.39D-06 1.68D-07 32.3 + Grid integrated density: 31.999959579091 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.1719175701 -2.44D-08 3.27D-06 5.60D-09 32.6 + Grid integrated density: 31.999959579177 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.1719175694 6.86D-10 1.97D-06 9.94D-09 32.9 + Grid integrated density: 31.999959579236 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1719175710 -1.60D-09 1.57D-07 3.83D-11 33.2 + Grid integrated density: 31.999959579220 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.1719175710 -6.88D-12 4.57D-08 2.78D-12 33.5 + + + Total DFT energy = -156.171917571045 + One electron energy = -449.250074630371 + Coulomb energy = 195.871854589311 + Exchange-Corr. energy = -24.572671901188 + Nuclear repulsion energy = 121.778974371204 + + Numeric. integr. density = 31.999959579220 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008664D+01 + MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.950068 10 C s 25 0.262036 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.452951D-01 + MO Center= 1.0D-01, -4.7D-02, -4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468291 2 C s 6 0.195306 1 C s + 10 -0.180049 2 C s 11 0.173433 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.087737D-01 + MO Center= -7.4D-01, -4.8D-01, 8.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562540 1 C s 1 -0.186081 1 C s + 2 0.176949 1 C s 30 -0.163426 6 C s + 45 -0.161980 10 C s 12 -0.155547 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.630407D-01 + MO Center= 5.0D-01, 2.1D-01, 7.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.389088 6 C s 45 -0.389262 10 C s + 13 -0.206379 2 C py 26 0.150825 6 C s + 41 -0.151088 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.287273D-01 + MO Center= 3.5D-01, 1.2D-01, 6.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.489287 2 C s 30 -0.312211 6 C s + 45 -0.312208 10 C s 6 -0.167831 1 C s + 43 -0.158730 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.778445D-01 + MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173094 2 C px 16 -0.169348 2 C px + 3 0.162512 1 C px 14 0.154885 2 C pz + + Vector 10 Occ=2.000000D+00 E=-4.507707D-01 + MO Center= 3.2D-02, -3.8D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207052 1 C py 27 0.202493 6 C px + 13 0.190992 2 C py 43 -0.176763 10 C py + 30 0.169023 6 C s 45 -0.169283 10 C s + 17 0.154393 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.379997D-01 + MO Center= -5.6D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275435 1 C pz 9 0.212912 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.807625D-01 + MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247040 1 C py 13 -0.212171 2 C py + 8 0.204025 1 C py 43 0.200977 10 C py + 27 -0.184270 6 C px 21 0.181191 4 H s + 23 -0.181919 5 H s 22 0.176469 4 H s + 24 -0.177151 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.608798D-01 + MO Center= -1.2D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.248813 9 H s 5 0.209972 1 C pz + 19 -0.183195 3 H s 20 -0.179593 3 H s + 9 0.177581 1 C pz 14 -0.167760 2 C pz + 18 -0.159195 2 C pz 38 0.158072 9 H s + + Vector 14 Occ=2.000000D+00 E=-3.590995D-01 + MO Center= 6.5D-01, 3.3D-01, 9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.252999 10 C px 28 0.232068 6 C py + 46 -0.195974 10 C px 34 -0.183757 7 H s + 49 0.183556 11 H s 35 -0.182239 7 H s + 50 0.179519 11 H s 32 0.172564 6 C py + + Vector 15 Occ=2.000000D+00 E=-3.480495D-01 + MO Center= 2.9D-01, 8.6D-02, 1.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.216559 1 C px 42 0.192032 10 C px + 12 -0.189942 2 C px 7 0.173572 1 C px + 52 0.170442 12 H s 37 0.169543 8 H s + 46 0.160832 10 C px 27 0.158804 6 C px + 6 0.154962 1 C s + + Vector 16 Occ=2.000000D+00 E=-1.467051D-01 + MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.468984 10 C pz 33 -0.412214 6 C pz + 44 0.337239 10 C pz 29 -0.275505 6 C pz + 32 -0.240457 6 C py 28 -0.205926 6 C py + + Vector 17 Occ=0.000000D+00 E=-6.433865D-02 + MO Center= 5.0D-01, -8.6D-02, -9.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.905927 9 H s 38 0.283925 9 H s + 18 0.267815 2 C pz 48 0.254859 10 C pz + 33 0.242338 6 C pz 30 -0.225164 6 C s + 45 -0.224525 10 C s 29 0.192811 6 C pz + 44 0.185321 10 C pz 15 -0.182566 2 C s + + Vector 18 Occ=0.000000D+00 E= 2.994837D-02 + MO Center= 2.4D-01, -9.3D-03, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.741948 2 C pz 20 0.406152 3 H s + 48 -0.393304 10 C pz 14 0.384491 2 C pz + 33 -0.351234 6 C pz 39 0.345107 9 H s + 30 0.315535 6 C s 45 0.316716 10 C s + 15 -0.280773 2 C s 32 -0.214836 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.342452D-01 + MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.667528 1 C s 22 -0.916993 4 H s + 24 -0.920868 5 H s 37 -0.649418 8 H s + 52 -0.648211 12 H s 20 -0.619815 3 H s + 30 0.558675 6 C s 45 0.557105 10 C s + 47 0.461751 10 C py 31 0.443937 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.677220D-01 + MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.233120 4 H s 24 -1.226694 5 H s + 8 -0.959525 1 C py 7 0.542251 1 C px + 35 -0.491827 7 H s 50 0.488551 11 H s + 32 -0.377283 6 C py 46 0.345196 10 C px + 52 -0.306301 12 H s 37 0.300247 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.691805D-01 + MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.831353 8 H s 52 0.829526 12 H s + 35 -0.767511 7 H s 50 -0.764253 11 H s + 7 -0.717325 1 C px 46 -0.666230 10 C px + 15 0.551595 2 C s 32 -0.451098 6 C py + 8 -0.416353 1 C py 31 -0.395077 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.867567D-01 + MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750204 1 C s 20 -1.284247 3 H s + 30 -0.776097 6 C s 45 -0.772906 10 C s + 50 0.721698 11 H s 15 -0.717550 2 C s + 35 0.715535 7 H s 9 -0.554540 1 C pz + 37 0.529903 8 H s 52 0.522959 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.069683D-01 + MO Center= -8.8D-01, -6.2D-01, -6.0D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.292628 3 H s 9 1.210809 1 C pz + 22 -0.906238 4 H s 24 -0.906303 5 H s + 30 -0.842183 6 C s 45 -0.788736 10 C s + 15 0.633155 2 C s 35 0.440425 7 H s + 37 0.425689 8 H s 50 0.410552 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.127987D-01 + MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.682173 10 C s 30 1.657141 6 C s + 52 1.000546 12 H s 37 -0.986299 8 H s + 50 0.949627 11 H s 35 -0.937400 7 H s + 17 0.447655 2 C py 47 -0.301580 10 C py + 33 0.272833 6 C pz 16 -0.247486 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.550394D-01 + MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.078532 7 H s 50 -1.056532 11 H s + 37 -0.921059 8 H s 52 0.914402 12 H s + 46 -0.899822 10 C px 32 0.808987 6 C py + 22 0.713255 4 H s 24 -0.707410 5 H s + 8 -0.614698 1 C py 33 -0.456238 6 C pz + + Vector 26 Occ=0.000000D+00 E= 2.603054D-01 + MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.829552 2 C s 6 -1.281214 1 C s + 7 -1.118472 1 C px 30 -0.776628 6 C s + 45 -0.774894 10 C s 31 0.761318 6 C px + 16 -0.733683 2 C px 8 -0.664998 1 C py + 50 0.630412 11 H s 46 0.608186 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.763560D-01 + MO Center= 5.2D-01, 2.0D-01, 4.2D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.481956 2 C s 16 2.308906 2 C px + 30 -1.640856 6 C s 45 -1.639712 10 C s + 47 1.528088 10 C py 32 -1.499211 6 C py + 17 1.198278 2 C py 7 0.971385 1 C px + 6 0.908934 1 C s 46 -0.899652 10 C px + + Vector 28 Occ=0.000000D+00 E= 4.279108D-01 + MO Center= 5.4D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.700652 2 C py 31 -2.046420 6 C px + 47 1.900468 10 C py 30 1.860455 6 C s + 45 -1.864416 10 C s 16 -1.519691 2 C px + 18 -0.816427 2 C pz 37 0.814704 8 H s + 52 -0.814890 12 H s 8 -0.778668 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.471710D-01 + MO Center= -4.1D-01, -3.0D-01, 8.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.583412 1 C py 4 -0.428342 1 C py + 27 -0.416710 6 C px 21 -0.384129 4 H s + 23 0.385510 5 H s 43 0.349644 10 C py + 7 -0.329973 1 C px 31 0.328673 6 C px + 42 0.248749 10 C px 46 -0.246183 10 C px + + + center of mass + -------------- + x = 0.08828997 y = -0.10815609 z = 0.04655697 + + moments of inertia (a.u.) + ------------------ + 188.720597959207 -16.095038285958 -3.866709765486 + -16.095038285958 218.433476116204 40.306545763692 + -3.866709765486 40.306545763692 355.919835878014 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.382626 -1.294098 -1.294098 2.205571 + 1 0 1 0 -0.258538 1.823845 1.823845 -3.906229 + 1 0 0 1 -0.133541 -0.651982 -0.651982 1.170423 + + 2 2 0 0 -19.827432 -72.619425 -72.619425 125.411419 + 2 1 1 0 1.122763 -5.114772 -5.114772 11.352308 + 2 1 0 1 -0.505437 -1.130705 -1.130705 1.755972 + 2 0 2 0 -21.204113 -63.130184 -63.130184 105.056256 + 2 0 1 1 0.361896 12.529087 12.529087 -24.696277 + 2 0 0 2 -19.914988 -20.509587 -20.509587 21.104185 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.342110 -1.404075 0.284040 0.001543 -0.002383 -0.011101 + 2 C 0.173410 -0.047098 0.090101 0.019084 0.018273 0.027298 + 3 H -2.846821 -2.219621 -1.502431 0.003703 0.005681 0.012145 + 4 H -3.836565 -0.130941 0.827464 0.006771 -0.009293 -0.002799 + 5 H -2.274211 -2.909697 1.654612 -0.003035 0.008144 -0.007973 + 6 C 2.377764 -1.343927 0.504484 -0.053660 0.035003 -0.005158 + 7 H 2.441685 -2.850729 1.854888 0.002683 0.018862 0.006831 + 8 H 4.142477 -0.300457 0.363545 0.001439 -0.001002 -0.001341 + 9 H 0.993805 -0.403672 -2.605681 0.006357 -0.011774 -0.052264 + 10 C 0.249010 2.437852 -0.638325 0.000203 -0.059904 0.022734 + 11 H -1.250178 3.700410 -0.128176 0.014585 -0.002641 0.013518 + 12 H 2.086937 3.351968 -0.735604 0.000328 0.001033 -0.001890 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17191757104496 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 34.2 + Time prior to 1st pass: 34.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2937300269 -2.77D+02 6.66D-05 8.05D-06 34.7 + d= 0,ls=0.0,diis 2 -156.2937316684 -1.64D-06 1.41D-05 1.85D-07 35.1 + d= 0,ls=0.0,diis 3 -156.2937316488 1.96D-08 9.86D-06 3.88D-07 35.3 + d= 0,ls=0.0,diis 4 -156.2937316983 -4.95D-08 2.29D-06 9.41D-09 35.6 + d= 0,ls=0.0,diis 5 -156.2937316997 -1.40D-09 4.36D-07 6.59D-10 35.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2937316998 -8.15D-11 1.32D-07 3.93D-11 36.2 + d= 0,ls=0.0,diis 7 -156.2937316998 -7.05D-12 5.71D-08 1.77D-12 36.5 + + + Total DFT energy = -156.293731699778 + One electron energy = -448.270429417687 + Coulomb energy = 195.388931324717 + Exchange-Corr. energy = -24.592658859947 + Nuclear repulsion energy = 121.180425253139 + + Numeric. integr. density = 31.999976980276 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008385D+01 + MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985433 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.250629D-01 + MO Center= 1.0D-01, 5.5D-02, -6.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363630 2 C s 45 0.260301 10 C s + 6 0.192734 1 C s 11 0.169017 2 C s + 10 -0.167148 2 C s 30 0.154857 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.996827D-01 + MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540453 1 C s 45 -0.353360 10 C s + 1 -0.177397 1 C s 2 0.167693 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.715846D-01 + MO Center= 5.9D-01, -1.6D-01, 1.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422370 6 C s 45 -0.331169 10 C s + 26 0.179618 6 C s 25 -0.172437 6 C s + 6 -0.165546 1 C s 12 0.152870 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.249426D-01 + MO Center= 3.0D-01, 2.1D-01, 3.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455921 2 C s 45 -0.272124 10 C s + 30 -0.251650 6 C s 43 -0.216299 10 C py + 6 -0.172739 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.694410D-01 + MO Center= -8.3D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.184138 10 C px 49 -0.172192 11 H s + 43 -0.152981 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.506201D-01 + MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.221852 6 C px 30 0.188425 6 C s + 42 -0.175372 10 C px 4 0.168916 1 C py + 12 -0.156755 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.306626D-01 + MO Center= -3.0D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.194701 6 C py 5 0.182110 1 C pz + 21 0.170181 4 H s 3 -0.150458 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.938710D-01 + MO Center= -3.9D-01, -3.5D-01, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.271585 1 C pz 9 0.216610 1 C pz + 19 -0.191458 3 H s 20 -0.173424 3 H s + 28 -0.160272 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.724984D-01 + MO Center= -4.8D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.278185 1 C py 8 0.224963 1 C py + 23 -0.213537 5 H s 24 -0.201542 5 H s + 42 0.182921 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.464377D-01 + MO Center= 2.5D-01, -1.2D-01, 9.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.271368 1 C px 12 -0.262254 2 C px + 27 0.220418 6 C px 7 0.211251 1 C px + 37 0.190093 8 H s 16 -0.177488 2 C px + 36 0.164260 8 H s 52 0.157621 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.311390D-01 + MO Center= 2.3D-01, 1.9D-01, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.249403 2 C py 44 0.229136 10 C pz + 39 -0.197253 9 H s 48 0.197773 10 C pz + 17 0.183085 2 C py 29 0.174431 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.095658D-01 + MO Center= 6.7D-01, -2.3D-01, 1.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317151 6 C pz 18 0.309934 2 C pz + 29 0.276181 6 C pz 14 0.270922 2 C pz + 39 0.233996 9 H s 32 0.232457 6 C py + 28 0.211832 6 C py 48 -0.203179 10 C pz + 44 -0.184931 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.204460D-02 + MO Center= 4.4D-01, -3.6D-01, -5.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.647129 2 C pz 39 0.548347 9 H s + 33 -0.497744 6 C pz 20 0.420521 3 H s + 14 0.355391 2 C pz 32 -0.319237 6 C py + 29 -0.241457 6 C pz 17 0.183466 2 C py + 28 -0.168381 6 C py 9 0.153630 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.199071D-02 + MO Center= 8.8D-02, 6.4D-01, -9.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.021902 9 H s 45 -0.885938 10 C s + 48 0.626961 10 C pz 50 0.432161 11 H s + 6 -0.291177 1 C s 44 0.278092 10 C pz + 22 0.253426 4 H s 30 -0.241811 6 C s + 46 0.194948 10 C px 7 0.178072 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.350139D-01 + MO Center= 1.8D-01, -5.0D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.311337 1 C s 52 -1.017034 12 H s + 24 -0.923909 5 H s 45 0.680830 10 C s + 37 -0.663479 8 H s 30 0.572318 6 C s + 22 -0.533922 4 H s 31 0.474419 6 C px + 46 0.463406 10 C px 35 -0.450957 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.682402D-01 + MO Center= -2.8D-01, 6.3D-01, -6.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.082139 11 H s 22 0.879920 4 H s + 52 -0.859397 12 H s 46 0.815219 10 C px + 7 0.729459 1 C px 6 -0.560445 1 C s + 48 -0.471814 10 C pz 20 0.452864 3 H s + 35 0.442011 7 H s 37 -0.429699 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.726530D-01 + MO Center= -3.5D-01, -7.5D-01, 5.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.049179 4 H s 24 0.967652 5 H s + 8 0.956905 1 C py 35 0.903618 7 H s + 37 -0.670258 8 H s 32 0.587399 6 C py + 6 0.458138 1 C s 33 -0.366542 6 C pz + 47 0.326896 10 C py 4 0.256462 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.845000D-01 + MO Center= -6.7D-01, 3.3D-01, -1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.681340 1 C s 45 -1.227104 10 C s + 50 1.224461 11 H s 20 -0.994203 3 H s + 24 -0.670246 5 H s 47 -0.616284 10 C py + 52 0.619030 12 H s 22 -0.527429 4 H s + 48 -0.356501 10 C pz 30 -0.333628 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.030292D-01 + MO Center= 1.3D+00, -1.7D-01, 4.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.834258 6 C s 45 -1.245090 10 C s + 37 -1.211578 8 H s 35 -1.044605 7 H s + 52 0.753362 12 H s 6 -0.598684 1 C s + 50 0.545660 11 H s 31 0.392245 6 C px + 15 0.383364 2 C s 16 -0.353197 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.107122D-01 + MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.505690 3 H s 9 1.306181 1 C pz + 22 -0.903210 4 H s 24 -0.745805 5 H s + 15 0.638721 2 C s 30 -0.529493 6 C s + 45 -0.500672 10 C s 18 -0.388047 2 C pz + 5 0.335531 1 C pz 50 0.313245 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.426394D-01 + MO Center= 2.1D-01, -1.8D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.968040 5 H s 35 -0.931809 7 H s + 52 -0.900190 12 H s 46 0.879830 10 C px + 50 0.870621 11 H s 37 0.790643 8 H s + 22 -0.690213 4 H s 7 -0.683820 1 C px + 32 -0.597410 6 C py 6 -0.574691 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.650534D-01 + MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.930617 2 C s 6 -1.139194 1 C s + 7 -0.982606 1 C px 45 -0.957105 10 C s + 47 0.894779 10 C py 8 -0.790085 1 C py + 30 -0.778450 6 C s 16 -0.743657 2 C px + 35 0.632632 7 H s 31 0.554524 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.599823D-01 + MO Center= 3.2D-01, 2.2D-01, -7.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.978047 2 C py 45 -1.812811 10 C s + 47 1.678776 10 C py 16 1.523421 2 C px + 32 -1.295582 6 C py 15 1.248406 2 C s + 7 1.173013 1 C px 6 1.067001 1 C s + 37 1.018201 8 H s 35 -1.007818 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.392065D-01 + MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.793021 6 C s 16 -2.477279 2 C px + 31 -2.463790 6 C px 15 -2.019779 2 C s + 17 1.698595 2 C py 32 1.095362 6 C py + 18 -1.019890 2 C pz 46 0.893379 10 C px + 8 -0.859707 1 C py 33 -0.849318 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.436990D-01 + MO Center= -5.4D-01, 7.0D-02, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.618153 1 C py 46 -0.582238 10 C px + 4 -0.466551 1 C py 42 0.444159 10 C px + 23 0.389522 5 H s 9 -0.378258 1 C pz + 47 -0.341688 10 C py 15 -0.317300 2 C s + 43 0.305174 10 C py 51 0.300575 12 H s + + + center of mass + -------------- + x = 0.13135072 y = -0.18511842 z = 0.07011892 + + moments of inertia (a.u.) + ------------------ + 198.278553961362 -21.675334123439 -15.131202500844 + -21.675334123439 231.648044467595 60.792513515410 + -15.131202500844 60.792513515410 344.398349185321 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.251960 -1.777814 -1.777814 3.303669 + 1 0 1 0 0.144672 3.006764 3.006764 -5.868856 + 1 0 0 1 -0.050477 -0.910878 -0.910878 1.771280 + + 2 2 0 0 -19.542191 -71.216711 -71.216711 122.891232 + 2 1 1 0 0.665574 -6.913726 -6.913726 14.493026 + 2 1 0 1 -0.261551 -4.590377 -4.590377 8.919202 + 2 0 2 0 -19.441147 -60.624992 -60.624992 101.808837 + 2 0 1 1 -0.040865 18.996575 18.996575 -38.034016 + 2 0 0 2 -20.881233 -26.296611 -26.296611 31.711989 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.284349 -1.505991 0.315317 -0.004615 -0.005351 -0.006152 + 2 C 0.255560 -0.192974 0.137818 -0.013021 0.041318 -0.069224 + 3 H -2.895286 -2.133658 -1.526982 0.004015 0.003097 0.012278 + 4 H -3.720832 -0.237759 1.037703 0.006303 -0.006471 -0.003053 + 5 H -2.202182 -3.135862 1.545499 -0.002642 0.006603 -0.004445 + 6 C 2.387743 -1.321886 0.885992 -0.003844 -0.004281 -0.017228 + 7 H 2.389067 -2.952300 2.092307 0.000630 0.015191 0.006443 + 8 H 4.182263 -0.335383 0.747683 -0.000847 -0.000427 -0.000136 + 9 H 0.383001 0.686820 -2.937226 0.021622 -0.081275 -0.010391 + 10 C 0.318740 2.271078 -0.978656 -0.022185 0.030471 0.077107 + 11 H -1.083772 3.596441 -0.306583 0.015100 0.000114 0.019603 + 12 H 2.185250 3.141488 -1.043955 -0.000516 0.001011 -0.004803 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.29373169977754 + neb: sum0,sum0_old= 4.2782385720029764E-002 4.3646708023185148E-002 1 T 1.0000000000000002E-002 + + neb: Path Energy # 2 + ---------------------------- + neb: 1 -156.37324321641793 + neb: 2 -156.29398005736843 + neb: 3 -156.17191757104496 + neb: 4 -156.29373169977754 + neb: 5 -156.37324274043999 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321641793 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.29398005736843 +C -1.269668 -0.688917 0.133722 +C 0.047865 0.053110 0.026093 +H -1.480723 -1.220017 -0.782092 +H -2.091422 -0.012900 0.326562 +H -1.241649 -1.419984 0.933207 +C 1.251495 -0.721809 0.063733 +H 1.319908 -1.454475 0.855496 +H 2.170947 -0.140512 -0.010910 +H 0.850173 -0.790406 -1.204466 +C 0.095211 1.376101 -0.158094 +H -0.749292 2.012870 0.026364 +H 1.052283 1.885091 -0.226064 + 12 + energy= -156.17191757104496 +C -1.239391 -0.743004 0.150308 +C 0.091764 -0.024923 0.047679 +H -1.506472 -1.174572 -0.795052 +H -2.030222 -0.069291 0.437875 +H -1.203460 -1.539745 0.875583 +C 1.258258 -0.711175 0.266962 +H 1.292084 -1.508540 0.981564 +H 2.192103 -0.158995 0.192380 +H 0.525899 -0.213614 -1.378866 +C 0.131770 1.290055 -0.337787 +H -0.661565 1.958172 -0.067828 +H 1.104359 1.773784 -0.389265 + 12 + energy= -156.29373169977754 +C -1.208825 -0.796936 0.166859 +C 0.135236 -0.102117 0.072930 +H -1.532119 -1.129083 -0.808044 +H -1.968979 -0.125817 0.549128 +H -1.165344 -1.659426 0.817843 +C 1.263539 -0.699512 0.468847 +H 1.264239 -1.562289 1.107201 +H 2.213157 -0.177477 0.395657 +H 0.202675 0.363450 -1.554312 +C 0.168670 1.201802 -0.517882 +H -0.573507 1.903154 -0.162237 +H 1.156384 1.662403 -0.552437 + 12 + energy= -156.37324274043999 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 114 6.6491409142987318E-002 + + NEB Method + algorithm = 0 + maxiter = 5 + nbeads = 5 + nhist = 10 + natoms = 12 + stepsize = 0.100E-01 + trust = 0.100E+00 + kbeads = 0.100E-02 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 2 -156.283223 -156.293980 -156.373243 -156.171918 0.66491 0.01149 0.00033 0.00789 544.6 + ok + + neb: iteration # 3 3 + neb: using fixed point + neb: ||,= 0.16919257033102802 0.15981917931880124 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 37.2 + Time prior to 1st pass: 37.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2944970011 -2.77D+02 8.77D-05 1.33D-05 38.0 + d= 0,ls=0.0,diis 2 -156.2944997731 -2.77D-06 1.69D-05 2.70D-07 38.3 + d= 0,ls=0.0,diis 3 -156.2944997700 3.10D-09 1.02D-05 3.95D-07 38.6 + d= 0,ls=0.0,diis 4 -156.2944998174 -4.73D-08 3.43D-06 2.33D-08 38.9 + d= 0,ls=0.0,diis 5 -156.2944998205 -3.16D-09 7.91D-07 2.88D-09 39.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2944998209 -3.58D-10 2.18D-07 7.45D-11 39.4 + d= 0,ls=0.0,diis 7 -156.2944998209 -1.25D-11 1.08D-07 6.84D-12 39.7 + + + Total DFT energy = -156.294499820884 + One electron energy = -448.270175899579 + Coulomb energy = 195.389171464046 + Exchange-Corr. energy = -24.592978759140 + Nuclear repulsion energy = 121.179483373789 + + Numeric. integr. density = 31.999977391912 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008401D+01 + MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985432 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.249930D-01 + MO Center= 1.9D-01, -9.6D-02, -1.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363385 2 C s 30 0.260304 6 C s + 6 0.192831 1 C s 11 0.169005 2 C s + 10 -0.167116 2 C s 45 0.155234 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.996320D-01 + MO Center= -5.0D-01, -5.9D-01, 9.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540533 1 C s 30 -0.353458 6 C s + 1 -0.177370 1 C s 2 0.167653 1 C s + 12 -0.159701 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.716726D-01 + MO Center= 2.3D-01, 4.9D-01, -1.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.422394 10 C s 30 -0.331621 6 C s + 13 0.208999 2 C py 41 0.179569 10 C s + 40 -0.172387 10 C s 6 -0.165392 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.248034D-01 + MO Center= 3.9D-01, 4.2D-02, 8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456137 2 C s 30 -0.271725 6 C s + 45 -0.251709 10 C s 27 -0.189987 6 C px + 6 -0.173051 1 C s 43 -0.160699 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.693606D-01 + MO Center= 3.0D-01, -3.9D-01, 4.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.207039 6 C pz 34 0.172209 7 H s + 28 -0.162804 6 C py 12 -0.158957 2 C px + 33 0.156545 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.505551D-01 + MO Center= 1.1D-01, 3.1D-01, 1.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.240389 10 C py 13 0.224186 2 C py + 27 0.203965 6 C px 45 -0.188305 10 C s + 17 0.166819 2 C py 4 0.156056 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.307022D-01 + MO Center= -4.0D-01, -1.6D-01, 3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.245461 1 C pz 9 0.181860 1 C pz + 42 0.179645 10 C px 23 0.169103 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.940065D-01 + MO Center= -4.1D-01, -3.4D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.246016 1 C pz 9 0.195765 1 C pz + 19 -0.192161 3 H s 29 -0.186810 6 C pz + 20 -0.174122 3 H s 33 -0.167345 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.724279D-01 + MO Center= -5.0D-01, -2.9D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.228180 1 C py 21 0.212818 4 H s + 3 -0.203440 1 C px 22 0.200829 4 H s + 27 -0.199919 6 C px 8 0.184943 1 C py + 7 -0.166071 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.465315D-01 + MO Center= 9.7D-02, 1.6D-01, 1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.215529 1 C px 12 -0.196268 2 C px + 52 0.189287 12 H s 42 0.183013 10 C px + 4 0.175632 1 C py 13 -0.175117 2 C py + 7 0.164301 1 C px 51 0.163577 12 H s + 37 0.158866 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.308728D-01 + MO Center= 4.0D-01, -1.0D-01, -8.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.272578 6 C py 32 0.211178 6 C py + 39 -0.196923 9 H s 12 0.169283 2 C px + 14 0.151789 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.100136D-01 + MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.389282 10 C pz 44 0.345165 10 C pz + 18 0.293519 2 C pz 14 0.250287 2 C pz + 39 0.232857 9 H s 33 -0.170679 6 C pz + + Vector 17 Occ=0.000000D+00 E= 4.205815D-02 + MO Center= 2.9D-02, 3.7D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.666119 2 C pz 48 -0.594980 10 C pz + 39 0.517719 9 H s 20 0.417702 3 H s + 14 0.379211 2 C pz 44 -0.295802 10 C pz + 35 -0.160604 7 H s 45 0.157339 10 C s + + Vector 18 Occ=0.000000D+00 E= 5.300754D-02 + MO Center= 8.7D-01, -7.6D-01, -5.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040659 9 H s 30 -0.892207 6 C s + 33 0.535082 6 C pz 35 0.432953 7 H s + 32 0.392306 6 C py 6 -0.299307 1 C s + 24 0.250373 5 H s 29 0.238786 6 C pz + 45 -0.239869 10 C s 20 0.191472 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.350678D-01 + MO Center= 1.0D-01, 1.0D-01, 9.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.311582 1 C s 37 -1.016341 8 H s + 22 -0.922392 4 H s 30 0.673467 6 C s + 52 -0.665185 12 H s 45 0.573165 10 C s + 31 0.564881 6 C px 24 -0.536566 5 H s + 47 0.518375 10 C py 50 -0.451224 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.683484D-01 + MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.079882 7 H s 24 0.901193 5 H s + 37 -0.854269 8 H s 33 -0.752672 6 C pz + 8 0.638688 1 C py 32 0.583842 6 C py + 6 -0.573103 1 C s 20 0.455646 3 H s + 39 -0.428322 9 H s 50 0.427128 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.724950D-01 + MO Center= -8.5D-01, 1.9D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.024090 5 H s 22 0.976307 4 H s + 50 0.908253 11 H s 7 0.736802 1 C px + 46 0.685306 10 C px 52 -0.683391 12 H s + 8 -0.589785 1 C py 6 0.420643 1 C s + 31 0.302458 6 C px 9 0.277698 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.845267D-01 + MO Center= 1.4D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.684678 1 C s 30 -1.226736 6 C s + 35 1.222104 7 H s 20 -0.997151 3 H s + 22 -0.656076 4 H s 37 0.616248 8 H s + 33 -0.605900 6 C pz 24 -0.537150 5 H s + 45 -0.339475 10 C s 31 -0.334325 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.029418D-01 + MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.820588 10 C s 30 -1.258515 6 C s + 52 -1.200578 12 H s 50 -1.042148 11 H s + 37 0.761512 8 H s 6 -0.597369 1 C s + 35 0.555935 7 H s 17 -0.521406 2 C py + 47 0.453730 10 C py 15 0.396368 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.107092D-01 + MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.496038 3 H s 9 1.272873 1 C pz + 24 -0.904250 5 H s 22 -0.750140 4 H s + 15 0.638275 2 C s 45 -0.569552 10 C s + 30 -0.476941 6 C s 18 -0.374160 2 C pz + 5 0.330371 1 C pz 35 0.306178 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.425634D-01 + MO Center= -4.4D-02, 2.6D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.971694 4 H s 50 -0.924673 11 H s + 37 -0.900412 8 H s 35 0.871912 7 H s + 8 -0.864690 1 C py 52 0.791253 12 H s + 32 0.774166 6 C py 46 -0.721243 10 C px + 24 -0.686834 5 H s 6 -0.578364 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.650970D-01 + MO Center= -3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.927503 2 C s 7 -1.147384 1 C px + 6 -1.137835 1 C s 31 0.982448 6 C px + 30 -0.955318 6 C s 45 -0.775864 10 C s + 17 -0.634828 2 C py 50 0.633978 11 H s + 8 -0.494704 1 C py 46 0.444373 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.597228D-01 + MO Center= 4.3D-01, 4.7D-03, -7.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.580946 2 C px 30 -1.807962 6 C s + 46 -1.385655 10 C px 31 1.278348 6 C px + 15 1.241733 2 C s 32 -1.235415 6 C py + 6 1.068661 1 C s 52 1.019188 12 H s + 50 -1.007875 11 H s 7 0.900707 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.390201D-01 + MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.131757 2 C py 45 -2.796941 10 C s + 47 2.794260 10 C py 15 2.024597 2 C s + 31 -1.170211 6 C px 37 0.770146 8 H s + 7 0.760673 1 C px 30 0.686241 6 C s + 22 0.625788 4 H s 8 -0.556188 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.438221D-01 + MO Center= -1.3D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.624310 6 C px 7 -0.540519 1 C px + 27 -0.496284 6 C px 8 0.486721 1 C py + 3 0.438914 1 C px 21 -0.388518 4 H s + 15 0.320153 2 C s 4 -0.311145 1 C py + 36 -0.301440 8 H s 43 0.289588 10 C py + + + center of mass + -------------- + x = 0.04456844 y = -0.03099988 z = 0.02365634 + + moments of inertia (a.u.) + ------------------ + 189.611238287714 -8.808042551712 7.676455269174 + -8.808042551712 213.341265802970 18.871615333949 + 7.676455269174 18.871615333949 371.425554955121 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.012224 -0.551423 -0.551423 1.090622 + 1 0 1 0 -0.281524 0.828566 0.828566 -1.938657 + 1 0 0 1 0.077827 -0.254302 -0.254302 0.586431 + + 2 2 0 0 -18.889396 -73.885790 -73.885790 128.882185 + 2 1 1 0 0.314211 -3.066917 -3.066917 6.448045 + 2 1 0 1 0.190013 2.760302 2.760302 -5.330590 + 2 0 2 0 -20.243545 -65.883881 -65.883881 111.524217 + 2 0 1 1 -0.408754 5.447608 5.447608 -11.303970 + 2 0 0 2 -20.581305 -17.624495 -17.624495 14.667685 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.399240 -1.302020 0.253135 -0.005197 -0.003956 -0.006499 + 2 C 0.089547 0.101670 0.051194 0.041875 -0.056814 -0.039119 + 3 H -2.798278 -2.305381 -1.478374 0.001664 0.006953 0.010881 + 4 H -3.952154 -0.024468 0.617871 0.004963 -0.006727 -0.000464 + 5 H -2.346062 -2.684426 1.763454 -0.000971 0.006378 -0.006832 + 6 C 2.364758 -1.364296 0.118171 -0.006133 0.002348 0.085036 + 7 H 2.493807 -2.749478 1.615871 0.003730 0.020368 0.013643 + 8 H 4.102570 -0.265418 -0.019244 0.001690 -0.002939 -0.003640 + 9 H 1.607372 -1.492619 -2.274427 -0.050528 0.047032 -0.048923 + 10 C 0.180019 2.600912 -0.298998 -0.001045 -0.008930 -0.016011 + 11 H -1.416103 3.803833 0.048529 0.010712 -0.003133 0.011982 + 12 H 1.988965 3.561704 -0.428263 -0.000759 -0.000579 -0.000054 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.29449982088363 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 40.4 + Time prior to 1st pass: 40.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.966D+05 #integrals = 8.933D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + Grid integrated density: 31.999959315652 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1723891745 -2.78D+02 5.91D-05 6.03D-06 41.1 + Grid integrated density: 31.999959319708 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.1723902104 -1.04D-06 1.25D-05 1.52D-07 41.4 + Grid integrated density: 31.999959321283 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.1723902169 -6.52D-09 6.77D-06 1.53D-07 41.7 + Grid integrated density: 31.999959321085 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.1723902403 -2.34D-08 3.46D-06 6.57D-09 42.0 + Grid integrated density: 31.999959321259 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.1723902396 7.84D-10 2.25D-06 1.14D-08 42.2 + Grid integrated density: 31.999959321315 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1723902413 -1.79D-09 3.50D-07 2.95D-10 42.5 + Grid integrated density: 31.999959321292 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.1723902414 -4.15D-11 8.03D-08 5.81D-12 42.8 + + + Total DFT energy = -156.172390241386 + One electron energy = -449.197357212449 + Coulomb energy = 195.844618709138 + Exchange-Corr. energy = -24.571912819576 + Nuclear repulsion energy = 121.752261081501 + + Numeric. integr. density = 31.999959321292 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008681D+01 + MO Center= 2.1D-01, 1.1D+00, -3.0D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.949897 10 C s 25 0.262655 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.451547D-01 + MO Center= 1.0D-01, -4.7D-02, -4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468358 2 C s 6 0.195408 1 C s + 10 -0.180002 2 C s 11 0.173318 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.086768D-01 + MO Center= -7.4D-01, -4.8D-01, 8.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562486 1 C s 1 -0.186070 1 C s + 2 0.176940 1 C s 30 -0.163455 6 C s + 45 -0.162023 10 C s 12 -0.155442 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.630072D-01 + MO Center= 5.0D-01, 2.1D-01, 7.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.389199 6 C s 45 -0.389370 10 C s + 13 -0.206090 2 C py 26 0.150840 6 C s + 41 -0.151101 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.288017D-01 + MO Center= 3.5D-01, 1.2D-01, 6.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.489153 2 C s 30 -0.312313 6 C s + 45 -0.312308 10 C s 6 -0.167812 1 C s + 43 -0.158663 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.777977D-01 + MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173058 2 C px 16 -0.169309 2 C px + 3 0.162799 1 C px 14 0.154800 2 C pz + + Vector 10 Occ=2.000000D+00 E=-4.507178D-01 + MO Center= 3.1D-02, -3.8D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207180 1 C py 27 0.202398 6 C px + 13 0.190879 2 C py 43 -0.176566 10 C py + 30 0.168788 6 C s 45 -0.169050 10 C s + 17 0.154365 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.379483D-01 + MO Center= -5.6D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275589 1 C pz 9 0.213010 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.807089D-01 + MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246825 1 C py 13 -0.212303 2 C py + 8 0.203930 1 C py 43 0.201148 10 C py + 27 -0.184323 6 C px 21 0.181063 4 H s + 23 -0.181780 5 H s 22 0.176371 4 H s + 24 -0.177043 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.607539D-01 + MO Center= -1.1D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.249094 9 H s 5 0.210513 1 C pz + 19 -0.182996 3 H s 20 -0.179387 3 H s + 9 0.178029 1 C pz 14 -0.167877 2 C pz + 18 -0.159405 2 C pz 38 0.158368 9 H s + + Vector 14 Occ=2.000000D+00 E=-3.593272D-01 + MO Center= 6.5D-01, 3.3D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.252946 10 C px 28 0.233312 6 C py + 46 -0.195981 10 C px 34 -0.183532 7 H s + 49 0.183216 11 H s 35 -0.182199 7 H s + 50 0.178720 11 H s 32 0.173293 6 C py + + Vector 15 Occ=2.000000D+00 E=-3.482075D-01 + MO Center= 2.9D-01, 8.7D-02, 1.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.217184 1 C px 42 0.192061 10 C px + 12 -0.191004 2 C px 7 0.173970 1 C px + 52 0.170738 12 H s 37 0.169859 8 H s + 46 0.160825 10 C px 27 0.159510 6 C px + 6 0.154717 1 C s + + Vector 16 Occ=2.000000D+00 E=-1.467569D-01 + MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.469012 10 C pz 33 -0.412152 6 C pz + 44 0.337283 10 C pz 29 -0.275512 6 C pz + 32 -0.240419 6 C py 28 -0.205906 6 C py + + Vector 17 Occ=0.000000D+00 E=-6.384762D-02 + MO Center= 5.0D-01, -8.4D-02, -9.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.905829 9 H s 38 0.283689 9 H s + 18 0.265473 2 C pz 48 0.256679 10 C pz + 33 0.244070 6 C pz 30 -0.226921 6 C s + 45 -0.226271 10 C s 29 0.193744 6 C pz + 44 0.186280 10 C pz 15 -0.182281 2 C s + + Vector 18 Occ=0.000000D+00 E= 2.984784D-02 + MO Center= 2.4D-01, -1.1D-02, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.743321 2 C pz 20 0.407053 3 H s + 48 -0.391917 10 C pz 14 0.385100 2 C pz + 33 -0.350110 6 C pz 39 0.351368 9 H s + 30 0.314256 6 C s 45 0.315425 10 C s + 15 -0.284440 2 C s 32 -0.213829 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.341711D-01 + MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.665230 1 C s 22 -0.916681 4 H s + 24 -0.920561 5 H s 37 -0.649067 8 H s + 52 -0.647881 12 H s 20 -0.618530 3 H s + 30 0.558996 6 C s 45 0.557453 10 C s + 47 0.461962 10 C py 31 0.443769 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.676421D-01 + MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.232496 4 H s 24 -1.226118 5 H s + 8 -0.959209 1 C py 7 0.541863 1 C px + 35 -0.492373 7 H s 50 0.488722 11 H s + 32 -0.377615 6 C py 46 0.345025 10 C px + 52 -0.305792 12 H s 37 0.300109 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.691558D-01 + MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.830706 8 H s 52 0.829071 12 H s + 35 -0.768948 7 H s 50 -0.765911 11 H s + 7 -0.716971 1 C px 46 -0.666701 10 C px + 15 0.551746 2 C s 32 -0.451504 6 C py + 8 -0.415436 1 C py 31 -0.394985 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.866226D-01 + MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.751399 1 C s 20 -1.283827 3 H s + 30 -0.776039 6 C s 45 -0.772886 10 C s + 15 -0.716839 2 C s 50 0.719239 11 H s + 35 0.713053 7 H s 9 -0.553334 1 C pz + 37 0.531712 8 H s 52 0.524803 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.069282D-01 + MO Center= -8.8D-01, -6.2D-01, -7.3D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.293110 3 H s 9 1.210700 1 C pz + 22 -0.905318 4 H s 24 -0.905454 5 H s + 30 -0.841593 6 C s 45 -0.788023 10 C s + 15 0.633919 2 C s 35 0.439046 7 H s + 37 0.426059 8 H s 50 0.409063 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.127548D-01 + MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.681797 10 C s 30 1.656747 6 C s + 52 0.999389 12 H s 37 -0.985151 8 H s + 50 0.950731 11 H s 35 -0.938493 7 H s + 17 0.447329 2 C py 47 -0.301345 10 C py + 33 0.273111 6 C pz 16 -0.247273 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.550075D-01 + MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.077256 7 H s 50 -1.054830 11 H s + 37 -0.923275 8 H s 52 0.916375 12 H s + 46 -0.899940 10 C px 32 0.809004 6 C py + 22 0.713159 4 H s 24 -0.707204 5 H s + 8 -0.614882 1 C py 33 -0.455750 6 C pz + + Vector 26 Occ=0.000000D+00 E= 2.601168D-01 + MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.828498 2 C s 6 -1.278067 1 C s + 7 -1.116536 1 C px 30 -0.778787 6 C s + 45 -0.776925 10 C s 31 0.760917 6 C px + 16 -0.729941 2 C px 8 -0.663373 1 C py + 50 0.630799 11 H s 46 0.606846 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.761590D-01 + MO Center= 5.2D-01, 2.0D-01, 4.7D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.470621 2 C s 16 2.306192 2 C px + 30 -1.635057 6 C s 45 -1.633899 10 C s + 47 1.524705 10 C py 32 -1.497654 6 C py + 17 1.197126 2 C py 7 0.972250 1 C px + 6 0.908858 1 C s 46 -0.900413 10 C px + + Vector 28 Occ=0.000000D+00 E= 4.275432D-01 + MO Center= 5.4D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.695320 2 C py 31 -2.042516 6 C px + 47 1.897280 10 C py 30 1.854673 6 C s + 45 -1.858776 10 C s 16 -1.516605 2 C px + 18 -0.814796 2 C pz 37 0.813792 8 H s + 52 -0.813965 12 H s 8 -0.777877 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.471769D-01 + MO Center= -4.1D-01, -3.0D-01, 8.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.584527 1 C py 4 -0.428608 1 C py + 27 -0.416870 6 C px 21 -0.383904 4 H s + 23 0.385293 5 H s 43 0.349888 10 C py + 7 -0.330548 1 C px 31 0.331431 6 C px + 42 0.248813 10 C px 46 -0.247636 10 C px + + + center of mass + -------------- + x = 0.08853906 y = -0.10814183 z = 0.04612891 + + moments of inertia (a.u.) + ------------------ + 188.845271594951 -16.052140040442 -3.867787437687 + -16.052140040442 218.520345249443 40.356400538189 + -3.867787437687 40.356400538189 356.136667461734 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.382264 -1.297094 -1.297094 2.211923 + 1 0 1 0 -0.258011 1.823927 1.823927 -3.905865 + 1 0 0 1 -0.132566 -0.646036 -0.646036 1.159507 + + 2 2 0 0 -19.826618 -72.643823 -72.643823 125.461029 + 2 1 1 0 1.121193 -5.103278 -5.103278 11.327749 + 2 1 0 1 -0.503594 -1.130830 -1.130830 1.758066 + 2 0 2 0 -21.201395 -63.164025 -63.164025 105.126656 + 2 0 1 1 0.358979 12.541306 12.541306 -24.723633 + 2 0 0 2 -19.922757 -20.508978 -20.508978 21.095198 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.342327 -1.404142 0.284234 0.001516 -0.002332 -0.010875 + 2 C 0.173695 -0.047402 0.088514 0.018662 0.018000 0.027140 + 3 H -2.847038 -2.219838 -1.502762 0.003717 0.005633 0.011952 + 4 H -3.836848 -0.130497 0.827616 0.006653 -0.009197 -0.002772 + 5 H -2.274043 -2.910054 1.654995 -0.003030 0.008021 -0.007881 + 6 C 2.379018 -1.344860 0.504426 -0.052857 0.034480 -0.005087 + 7 H 2.441634 -2.852003 1.854627 0.002646 0.018803 0.006860 + 8 H 4.142761 -0.300328 0.363637 0.001313 -0.000975 -0.001348 + 9 H 0.993370 -0.403049 -2.602813 0.006379 -0.011695 -0.052045 + 10 C 0.248959 2.439229 -0.639057 0.000201 -0.059014 0.022386 + 11 H -1.251150 3.700787 -0.128949 0.014517 -0.002640 0.013523 + 12 H 2.087173 3.352170 -0.735550 0.000283 0.000917 -0.001854 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17239024138632 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 43.5 + Time prior to 1st pass: 43.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2942483734 -2.77D+02 8.79D-05 1.34D-05 44.1 + d= 0,ls=0.0,diis 2 -156.2942511598 -2.79D-06 1.68D-05 2.68D-07 44.4 + d= 0,ls=0.0,diis 3 -156.2942511572 2.59D-09 1.01D-05 3.89D-07 44.7 + d= 0,ls=0.0,diis 4 -156.2942512039 -4.67D-08 3.43D-06 2.33D-08 45.0 + d= 0,ls=0.0,diis 5 -156.2942512071 -3.16D-09 7.90D-07 2.87D-09 45.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2942512074 -3.56D-10 2.18D-07 7.49D-11 45.6 + d= 0,ls=0.0,diis 7 -156.2942512074 -1.35D-11 1.08D-07 6.83D-12 45.9 + + + Total DFT energy = -156.294251207425 + One electron energy = -448.264619596749 + Coulomb energy = 195.386105579208 + Exchange-Corr. energy = -24.592614718252 + Nuclear repulsion energy = 121.176877528367 + + Numeric. integr. density = 31.999977177711 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008393D+01 + MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985433 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.250069D-01 + MO Center= 1.0D-01, 5.3D-02, -6.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363584 2 C s 45 0.260087 10 C s + 6 0.192880 1 C s 11 0.169009 2 C s + 10 -0.167138 2 C s 30 0.155141 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.996109D-01 + MO Center= -7.0D-01, -2.4D-01, -1.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540725 1 C s 45 -0.352946 10 C s + 1 -0.177456 1 C s 2 0.167744 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.716539D-01 + MO Center= 6.0D-01, -1.5D-01, 1.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422383 6 C s 45 -0.332101 10 C s + 26 0.179547 6 C s 25 -0.172372 6 C s + 6 -0.164613 1 C s 12 0.152716 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.248219D-01 + MO Center= 3.0D-01, 2.1D-01, 3.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456235 2 C s 45 -0.271981 10 C s + 30 -0.251750 6 C s 43 -0.215714 10 C py + 6 -0.172956 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.693343D-01 + MO Center= -8.2D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.182722 10 C px 49 -0.171982 11 H s + 43 -0.153791 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.505776D-01 + MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.221385 6 C px 30 0.188280 6 C s + 42 -0.175939 10 C px 4 0.169651 1 C py + 12 -0.157483 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.306782D-01 + MO Center= -2.9D-01, -3.6D-01, 9.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.195438 6 C py 5 0.181054 1 C pz + 21 0.169926 4 H s 3 -0.150404 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.938593D-01 + MO Center= -4.0D-01, -3.5D-01, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.272302 1 C pz 9 0.217186 1 C pz + 19 -0.191816 3 H s 20 -0.173813 3 H s + 28 -0.159205 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.724400D-01 + MO Center= -4.8D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.277392 1 C py 8 0.224361 1 C py + 23 -0.213237 5 H s 24 -0.201229 5 H s + 42 0.182665 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.465663D-01 + MO Center= 2.5D-01, -1.1D-01, 9.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.271063 1 C px 12 -0.262294 2 C px + 27 0.219715 6 C px 7 0.211011 1 C px + 37 0.189302 8 H s 16 -0.177231 2 C px + 36 0.163516 8 H s 52 0.158555 12 H s + 42 0.150534 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.310394D-01 + MO Center= 2.3D-01, 1.9D-01, -1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.250037 2 C py 44 0.229367 10 C pz + 48 0.197804 10 C pz 39 -0.196730 9 H s + 17 0.183651 2 C py 29 0.174331 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.098555D-01 + MO Center= 6.7D-01, -2.4D-01, 1.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317179 6 C pz 18 0.310120 2 C pz + 29 0.276361 6 C pz 14 0.271231 2 C pz + 32 0.232111 6 C py 39 0.233041 9 H s + 28 0.211622 6 C py 48 -0.202661 10 C pz + 44 -0.184792 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.200689D-02 + MO Center= 4.5D-01, -3.7D-01, -4.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.647991 2 C pz 39 0.535114 9 H s + 33 -0.499720 6 C pz 20 0.419367 3 H s + 14 0.355999 2 C pz 32 -0.320281 6 C py + 29 -0.242850 6 C pz 17 0.185536 2 C py + 28 -0.168720 6 C py 9 0.153379 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.263003D-02 + MO Center= 8.3D-02, 6.4D-01, -9.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.030304 9 H s 45 -0.890858 10 C s + 48 0.627371 10 C pz 50 0.434059 11 H s + 6 -0.295683 1 C s 44 0.277494 10 C pz + 22 0.254093 4 H s 30 -0.241007 6 C s + 46 0.194887 10 C px 20 0.182479 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.350440D-01 + MO Center= 1.9D-01, -5.3D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.310781 1 C s 52 -1.015824 12 H s + 24 -0.925165 5 H s 45 0.675649 10 C s + 37 -0.664302 8 H s 30 0.573131 6 C s + 22 -0.532261 4 H s 31 0.474783 6 C px + 46 0.464229 10 C px 35 -0.451330 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.682297D-01 + MO Center= -2.8D-01, 6.3D-01, -6.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.081556 11 H s 22 0.878744 4 H s + 52 -0.858317 12 H s 46 0.815117 10 C px + 7 0.727485 1 C px 6 -0.560637 1 C s + 48 -0.473542 10 C pz 20 0.449831 3 H s + 35 0.443936 7 H s 37 -0.431028 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.726186D-01 + MO Center= -3.5D-01, -7.5D-01, 5.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.049856 4 H s 24 0.966839 5 H s + 8 0.956477 1 C py 35 0.902359 7 H s + 37 -0.671572 8 H s 32 0.587570 6 C py + 6 0.459749 1 C s 33 -0.365893 6 C pz + 47 0.327899 10 C py 4 0.256371 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.844618D-01 + MO Center= -6.7D-01, 3.3D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.678997 1 C s 45 -1.223001 10 C s + 50 1.222479 11 H s 20 -0.996217 3 H s + 24 -0.667546 5 H s 47 -0.616815 10 C py + 52 0.618265 12 H s 22 -0.527128 4 H s + 48 -0.357583 10 C pz 30 -0.335130 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.030147D-01 + MO Center= 1.3D+00, -1.6D-01, 4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.832402 6 C s 45 -1.247375 10 C s + 37 -1.209301 8 H s 35 -1.044850 7 H s + 52 0.756830 12 H s 6 -0.597185 1 C s + 50 0.546276 11 H s 31 0.391243 6 C px + 15 0.384010 2 C s 16 -0.352128 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.106776D-01 + MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.503338 3 H s 9 1.304988 1 C pz + 22 -0.903805 4 H s 24 -0.746023 5 H s + 15 0.635920 2 C s 30 -0.532893 6 C s + 45 -0.497953 10 C s 18 -0.387619 2 C pz + 5 0.335402 1 C pz 50 0.315403 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.425812D-01 + MO Center= 2.0D-01, -1.9D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.969907 5 H s 35 -0.933167 7 H s + 52 -0.899475 12 H s 46 0.878036 10 C px + 50 0.866679 11 H s 37 0.788734 8 H s + 22 -0.691070 4 H s 7 -0.683230 1 C px + 32 -0.596484 6 C py 6 -0.575199 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.649926D-01 + MO Center= -3.5D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.931363 2 C s 6 -1.140133 1 C s + 7 -0.983857 1 C px 45 -0.957853 10 C s + 47 0.896457 10 C py 8 -0.788051 1 C py + 30 -0.777538 6 C s 16 -0.743576 2 C px + 35 0.629375 7 H s 31 0.552223 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.597213D-01 + MO Center= 3.2D-01, 2.1D-01, -7.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.974774 2 C py 45 -1.808253 10 C s + 47 1.672629 10 C py 16 1.523124 2 C px + 32 -1.296240 6 C py 15 1.239037 2 C s + 7 1.173510 1 C px 6 1.068393 1 C s + 37 1.020829 8 H s 35 -1.008751 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.390370D-01 + MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.796371 6 C s 16 -2.479503 2 C px + 31 -2.465104 6 C px 15 -2.025360 2 C s + 17 1.695207 2 C py 32 1.096433 6 C py + 18 -1.017845 2 C pz 46 0.892450 10 C px + 8 -0.859641 1 C py 33 -0.846427 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.437782D-01 + MO Center= -5.4D-01, 7.2D-02, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.617090 1 C py 46 -0.580582 10 C px + 4 -0.466412 1 C py 42 0.444326 10 C px + 23 0.389118 5 H s 9 -0.378210 1 C pz + 47 -0.344148 10 C py 15 -0.318559 2 C s + 43 0.305265 10 C py 51 0.301065 12 H s + + + center of mass + -------------- + x = 0.13146535 y = -0.18539442 z = 0.07024028 + + moments of inertia (a.u.) + ------------------ + 198.257944812588 -21.654521114968 -15.117961720329 + -21.654521114968 231.733570171955 60.844296079491 + -15.117961720329 60.844296079491 344.384291903158 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.250998 -1.778795 -1.778795 3.306592 + 1 0 1 0 0.142721 3.009307 3.009307 -5.875894 + 1 0 0 1 -0.050157 -0.912266 -0.912266 1.774374 + + 2 2 0 0 -19.538478 -71.228752 -71.228752 122.919026 + 2 1 1 0 0.663819 -6.907436 -6.907436 14.478691 + 2 1 0 1 -0.260354 -4.585672 -4.585672 8.910989 + 2 0 2 0 -19.443937 -60.614087 -60.614087 101.784237 + 2 0 1 1 -0.038566 19.010906 19.010906 -38.060377 + 2 0 0 2 -20.881666 -26.302721 -26.302721 31.723777 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.284532 -1.505672 0.315607 -0.004527 -0.005216 -0.006160 + 2 C 0.255643 -0.193444 0.140236 -0.012842 0.040703 -0.068543 + 3 H -2.895148 -2.133986 -1.527291 0.003884 0.003005 0.012074 + 4 H -3.721487 -0.237085 1.037130 0.006231 -0.006399 -0.003032 + 5 H -2.202401 -3.135448 1.546103 -0.002553 0.006592 -0.004429 + 6 C 2.388226 -1.322098 0.885952 -0.003837 -0.004217 -0.017339 + 7 H 2.389348 -2.952992 2.091246 0.000539 0.015242 0.006355 + 8 H 4.182277 -0.335234 0.746382 -0.000901 -0.000399 -0.000152 + 9 H 0.383846 0.687727 -2.935477 0.021641 -0.081258 -0.010238 + 10 C 0.318941 2.270033 -0.980704 -0.021914 0.030397 0.076368 + 11 H -1.084551 3.596125 -0.307531 0.014765 0.000456 0.019821 + 12 H 2.185040 3.142087 -1.042734 -0.000485 0.001094 -0.004724 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.29425120742536 + neb: sum0,sum0_old= 4.1788267983704476E-002 4.2782385720029764E-002 1 T 1.0000000000000002E-002 + + neb: Path Energy # 3 + ---------------------------- + neb: 1 -156.37324321641793 + neb: 2 -156.29449982088363 + neb: 3 -156.17239024138632 + neb: 4 -156.29425120742536 + neb: 5 -156.37324274043999 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321641793 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.29449982088363 +C -1.269623 -0.688999 0.133953 +C 0.047386 0.053801 0.027091 +H -1.480784 -1.219955 -0.782322 +H -2.091389 -0.012948 0.326963 +H -1.241482 -1.420537 0.933179 +C 1.251376 -0.721954 0.062534 +H 1.319665 -1.454961 0.855082 +H 2.170986 -0.140453 -0.010183 +H 0.850584 -0.789860 -1.203574 +C 0.095262 1.376343 -0.158223 +H -0.749369 2.012901 0.025680 +H 1.052515 1.884772 -0.226627 + 12 + energy= -156.17239024138632 +C -1.239506 -0.743040 0.150410 +C 0.091915 -0.025084 0.046839 +H -1.506587 -1.174687 -0.795227 +H -2.030371 -0.069056 0.437955 +H -1.203371 -1.539934 0.875785 +C 1.258922 -0.711669 0.266931 +H 1.292056 -1.509215 0.981426 +H 2.192254 -0.158927 0.192428 +H 0.525668 -0.213284 -1.377349 +C 0.131743 1.290784 -0.338174 +H -0.662080 1.958371 -0.068237 +H 1.104484 1.773891 -0.389236 + 12 + energy= -156.29425120742536 +C -1.208922 -0.796767 0.167012 +C 0.135281 -0.102366 0.074210 +H -1.532045 -1.129256 -0.808207 +H -1.969325 -0.125460 0.548825 +H -1.165460 -1.659207 0.818162 +C 1.263794 -0.699624 0.468826 +H 1.264388 -1.562655 1.106639 +H 2.213165 -0.177398 0.394968 +H 0.203122 0.363929 -1.553387 +C 0.168776 1.201249 -0.518966 +H -0.573920 1.902987 -0.162738 +H 1.156273 1.662720 -0.551791 + 12 + energy= -156.37324274043999 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 114 6.5573335718674505E-002 + + NEB Method + algorithm = 0 + maxiter = 5 + nbeads = 5 + nhist = 10 + natoms = 12 + stepsize = 0.100E-01 + trust = 0.100E+00 + kbeads = 0.100E-02 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -156.283615 -156.294500 -156.373243 -156.172390 0.65573 0.01136 0.00047 0.01221 676.1 + ok + + neb: iteration # 4 4 + neb: using fixed point + neb: ||,= 0.20636224145929088 0.18589641264508075 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 46.6 + Time prior to 1st pass: 46.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2950737861 -2.77D+02 9.91D-05 1.66D-05 47.2 + d= 0,ls=0.0,diis 2 -156.2950772660 -3.48D-06 2.00D-05 3.70D-07 47.5 + d= 0,ls=0.0,diis 3 -156.2950772752 -9.23D-09 1.03D-05 4.30D-07 47.8 + d= 0,ls=0.0,diis 4 -156.2950773265 -5.12D-08 3.67D-06 2.27D-08 48.1 + d= 0,ls=0.0,diis 5 -156.2950773292 -2.75D-09 1.08D-06 5.43D-09 48.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2950773299 -6.96D-10 2.55D-07 9.37D-11 48.6 + d= 0,ls=0.0,diis 7 -156.2950773299 -1.71D-11 1.10D-07 6.92D-12 48.9 + + + Total DFT energy = -156.295077329918 + One electron energy = -448.264123368432 + Coulomb energy = 195.386233125174 + Exchange-Corr. energy = -24.592978917467 + Nuclear repulsion energy = 121.175791830806 + + Numeric. integr. density = 31.999977581051 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008410D+01 + MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985432 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.249433D-01 + MO Center= 1.9D-01, -9.5D-02, -1.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363329 2 C s 30 0.260165 6 C s + 6 0.192940 1 C s 11 0.168984 2 C s + 10 -0.167099 2 C s 45 0.155474 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.995625D-01 + MO Center= -5.0D-01, -5.9D-01, 9.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540811 1 C s 30 -0.353076 6 C s + 1 -0.177431 1 C s 2 0.167705 1 C s + 12 -0.159596 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.717403D-01 + MO Center= 2.3D-01, 4.9D-01, -1.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.422454 10 C s 30 -0.332477 6 C s + 13 0.208991 2 C py 41 0.179510 10 C s + 40 -0.172334 10 C s 6 -0.164506 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.246764D-01 + MO Center= 3.9D-01, 4.4D-02, 8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456462 2 C s 30 -0.271607 6 C s + 45 -0.251805 10 C s 27 -0.189710 6 C px + 6 -0.173262 1 C s 43 -0.161080 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.692573D-01 + MO Center= 3.0D-01, -3.9D-01, 4.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.207010 6 C pz 34 0.171978 7 H s + 28 -0.161994 6 C py 12 -0.158888 2 C px + 33 0.156561 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.505053D-01 + MO Center= 1.1D-01, 3.1D-01, 1.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.240233 10 C py 13 0.224277 2 C py + 27 0.203856 6 C px 45 -0.188180 10 C s + 17 0.167006 2 C py 4 0.155448 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.307235D-01 + MO Center= -4.0D-01, -1.6D-01, 3.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.244465 1 C pz 9 0.181197 1 C pz + 42 0.180479 10 C px 23 0.168816 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.939993D-01 + MO Center= -4.1D-01, -3.4D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.247066 1 C pz 9 0.196620 1 C pz + 19 -0.192564 3 H s 29 -0.186977 6 C pz + 20 -0.174553 3 H s 33 -0.167440 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.723737D-01 + MO Center= -5.0D-01, -2.9D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229033 1 C py 21 0.212460 4 H s + 3 -0.201934 1 C px 22 0.200451 4 H s + 27 -0.199074 6 C px 8 0.185565 1 C py + 7 -0.164921 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.466610D-01 + MO Center= 1.0D-01, 1.5D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.216418 1 C px 12 -0.196594 2 C px + 52 0.188432 12 H s 42 0.181732 10 C px + 4 0.174585 1 C py 13 -0.175061 2 C py + 7 0.165028 1 C px 51 0.162759 12 H s + 37 0.159862 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.307874D-01 + MO Center= 4.0D-01, -9.8D-02, -8.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.272716 6 C py 32 0.211335 6 C py + 39 -0.196325 9 H s 12 0.170311 2 C px + 14 0.151084 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.103123D-01 + MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.389058 10 C pz 44 0.345146 10 C pz + 18 0.293759 2 C pz 14 0.250748 2 C pz + 39 0.231754 9 H s 33 -0.170304 6 C pz + + Vector 17 Occ=0.000000D+00 E= 4.200230D-02 + MO Center= 2.5D-02, 3.8D-01, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.667626 2 C pz 48 -0.596685 10 C pz + 39 0.505804 9 H s 20 0.416682 3 H s + 14 0.379932 2 C pz 44 -0.296912 10 C pz + 35 -0.163549 7 H s 45 0.159869 10 C s + + Vector 18 Occ=0.000000D+00 E= 5.375853D-02 + MO Center= 8.7D-01, -7.7D-01, -5.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.048226 9 H s 30 -0.897696 6 C s + 33 0.534597 6 C pz 35 0.435484 7 H s + 32 0.392829 6 C py 6 -0.304162 1 C s + 24 0.251614 5 H s 45 -0.239437 10 C s + 29 0.237675 6 C pz 20 0.198303 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.351014D-01 + MO Center= 9.8D-02, 1.0D-01, 9.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.310896 1 C s 37 -1.015081 8 H s + 22 -0.923774 4 H s 30 0.667519 6 C s + 52 -0.666111 12 H s 45 0.573952 10 C s + 31 0.564368 6 C px 24 -0.534637 5 H s + 47 0.518554 10 C py 50 -0.451523 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.683355D-01 + MO Center= 4.3D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.078867 7 H s 24 0.900184 5 H s + 37 -0.853296 8 H s 33 -0.754144 6 C pz + 8 0.635871 1 C py 32 0.582983 6 C py + 6 -0.573488 1 C s 20 0.452152 3 H s + 39 -0.433309 9 H s 50 0.429624 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.724662D-01 + MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.024916 5 H s 22 0.975668 4 H s + 50 0.906915 11 H s 7 0.736289 1 C px + 46 0.685472 10 C px 52 -0.684710 12 H s + 8 -0.590404 1 C py 6 0.422148 1 C s + 31 0.302225 6 C px 9 0.277402 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.844944D-01 + MO Center= 1.3D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.682603 1 C s 30 -1.221582 6 C s + 35 1.219724 7 H s 20 -0.999774 3 H s + 22 -0.653037 4 H s 37 0.614814 8 H s + 33 -0.607133 6 C pz 24 -0.536696 5 H s + 45 -0.342298 10 C s 31 -0.334179 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.029252D-01 + MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.818150 10 C s 30 -1.261837 6 C s + 52 -1.198068 12 H s 50 -1.041903 11 H s + 37 0.765442 8 H s 6 -0.594510 1 C s + 35 0.557943 7 H s 17 -0.520886 2 C py + 47 0.453324 10 C py 15 0.396552 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.106757D-01 + MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.493488 3 H s 9 1.272050 1 C pz + 24 -0.904648 5 H s 22 -0.750493 4 H s + 15 0.635052 2 C s 45 -0.573121 10 C s + 30 -0.474253 6 C s 18 -0.374527 2 C pz + 5 0.330277 1 C pz 35 0.308922 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.425086D-01 + MO Center= -4.8D-02, 2.6D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.973491 4 H s 50 -0.926193 11 H s + 37 -0.899637 8 H s 8 -0.865276 1 C py + 35 0.867993 7 H s 52 0.789320 12 H s + 32 0.774487 6 C py 46 -0.720506 10 C px + 24 -0.687814 5 H s 6 -0.578779 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.650225D-01 + MO Center= -3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.928173 2 C s 7 -1.146279 1 C px + 6 -1.138879 1 C s 31 0.983953 6 C px + 30 -0.956148 6 C s 45 -0.774832 10 C s + 17 -0.637009 2 C py 50 0.630671 11 H s + 8 -0.496901 1 C py 46 0.441407 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.594445D-01 + MO Center= 4.3D-01, 7.4D-03, -8.2D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.578083 2 C px 30 -1.803492 6 C s + 46 -1.387198 10 C px 31 1.275248 6 C px + 15 1.233040 2 C s 32 -1.231161 6 C py + 6 1.069772 1 C s 52 1.021828 12 H s + 50 -1.008743 11 H s 7 0.901015 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.387979D-01 + MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.130861 2 C py 45 -2.799684 10 C s + 47 2.793792 10 C py 15 2.029125 2 C s + 31 -1.166868 6 C px 37 0.768799 8 H s + 7 0.761333 1 C px 30 0.682530 6 C s + 22 0.623938 4 H s 8 -0.554310 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.439002D-01 + MO Center= -1.3D-01, -6.4D-01, 8.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.625383 6 C px 7 -0.538300 1 C px + 27 -0.496328 6 C px 8 0.488400 1 C py + 3 0.438594 1 C px 21 -0.388080 4 H s + 15 0.321414 2 C s 4 -0.311388 1 C py + 36 -0.301960 8 H s 43 0.289888 10 C py + + + center of mass + -------------- + x = 0.04436125 y = -0.03072021 z = 0.02364398 + + moments of inertia (a.u.) + ------------------ + 189.661929958037 -8.816526471923 7.759672184061 + -8.816526471923 213.312242996867 18.868142901701 + 7.759672184061 18.868142901701 371.465247243933 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.013392 -0.549365 -0.549365 1.085338 + 1 0 1 0 -0.279819 0.825853 0.825853 -1.931525 + 1 0 0 1 0.076817 -0.254649 -0.254649 0.586116 + + 2 2 0 0 -18.893145 -73.882738 -73.882738 128.872331 + 2 1 1 0 0.317560 -3.068118 -3.068118 6.453797 + 2 1 0 1 0.190227 2.780695 2.780695 -5.371164 + 2 0 2 0 -20.241113 -65.898289 -65.898289 111.555465 + 2 0 1 1 -0.409413 5.450802 5.450802 -11.311017 + 2 0 0 2 -20.580623 -17.619295 -17.619295 14.657968 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.399183 -1.302236 0.253694 -0.005052 -0.003951 -0.006473 + 2 C 0.088635 0.103013 0.053372 0.041357 -0.056194 -0.038796 + 3 H -2.798385 -2.305135 -1.478841 0.001565 0.006792 0.010686 + 4 H -3.952099 -0.024624 0.618891 0.004999 -0.006636 -0.000479 + 5 H -2.345653 -2.685766 1.763349 -0.000953 0.006288 -0.006758 + 6 C 2.364448 -1.364571 0.115696 -0.005893 0.002266 0.084228 + 7 H 2.493187 -2.750593 1.614669 0.003764 0.020061 0.014058 + 8 H 4.102609 -0.265315 -0.017480 0.001755 -0.002920 -0.003532 + 9 H 1.608294 -1.491196 -2.272260 -0.050539 0.047124 -0.048738 + 10 C 0.180127 2.601486 -0.299322 -0.000965 -0.008908 -0.016093 + 11 H -1.416319 3.803994 0.046828 0.010714 -0.003270 0.011941 + 12 H 1.989541 3.560956 -0.429677 -0.000750 -0.000652 -0.000045 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.29507732991846 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 49.6 + Time prior to 1st pass: 49.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.965D+05 #integrals = 8.932D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + Grid integrated density: 31.999958996653 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1729450962 -2.78D+02 7.34D-05 8.54D-06 50.3 + Grid integrated density: 31.999959004535 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.1729466048 -1.51D-06 1.63D-05 2.20D-07 50.6 + Grid integrated density: 31.999959005946 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.1729466208 -1.59D-08 6.52D-06 1.82D-07 50.9 + Grid integrated density: 31.999959005966 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.1729466485 -2.78D-08 1.69D-06 2.73D-09 51.2 + Grid integrated density: 31.999959006259 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.1729466488 -2.84D-10 1.04D-06 9.41D-10 51.5 + Grid integrated density: 31.999959006228 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1729466488 8.41D-12 6.58D-07 8.97D-10 51.8 + Grid integrated density: 31.999959006214 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.1729466489 -1.42D-10 3.93D-07 2.81D-11 52.1 + + + Total DFT energy = -156.172946648939 + One electron energy = -449.140769901016 + Coulomb energy = 195.815319017877 + Exchange-Corr. energy = -24.571099488282 + Nuclear repulsion energy = 121.723603722482 + + Numeric. integr. density = 31.999959006214 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008700D+01 + MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.949149 10 C s 25 0.265344 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.450170D-01 + MO Center= 1.0D-01, -4.7D-02, -4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468500 2 C s 6 0.195446 1 C s + 10 -0.179958 2 C s 11 0.173187 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.085647D-01 + MO Center= -7.4D-01, -4.8D-01, 8.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562447 1 C s 1 -0.186071 1 C s + 2 0.176945 1 C s 30 -0.163432 6 C s + 45 -0.162020 10 C s 12 -0.155316 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.629760D-01 + MO Center= 5.0D-01, 2.1D-01, 7.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.389316 6 C s 45 -0.389485 10 C s + 13 -0.205787 2 C py 26 0.150860 6 C s + 41 -0.151119 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.288924D-01 + MO Center= 3.5D-01, 1.2D-01, 6.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.488958 2 C s 30 -0.312477 6 C s + 45 -0.312470 10 C s 6 -0.167739 1 C s + 43 -0.158592 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.777509D-01 + MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173026 2 C px 16 -0.169266 2 C px + 3 0.163166 1 C px 14 0.154711 2 C pz + + Vector 10 Occ=2.000000D+00 E=-4.506541D-01 + MO Center= 3.0D-02, -3.9D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207274 1 C py 27 0.202325 6 C px + 13 0.190787 2 C py 43 -0.176395 10 C py + 30 0.168529 6 C s 45 -0.168793 10 C s + 17 0.154349 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.378964D-01 + MO Center= -5.6D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275724 1 C pz 9 0.213084 1 C pz + 19 -0.150083 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.806552D-01 + MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246580 1 C py 13 -0.212455 2 C py + 8 0.203822 1 C py 43 0.201372 10 C py + 27 -0.184299 6 C px 21 0.180913 4 H s + 23 -0.181617 5 H s 22 0.176261 4 H s + 24 -0.176922 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.606303D-01 + MO Center= -1.1D-01, -2.8D-01, -2.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.249074 9 H s 5 0.211198 1 C pz + 19 -0.182469 3 H s 9 0.178576 1 C pz + 20 -0.178809 3 H s 14 -0.167575 2 C pz + 18 -0.159347 2 C pz 38 0.158534 9 H s + + Vector 14 Occ=2.000000D+00 E=-3.595814D-01 + MO Center= 6.4D-01, 3.3D-01, 9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.252600 10 C px 28 0.235374 6 C py + 46 -0.195828 10 C px 34 -0.182958 7 H s + 35 -0.182048 7 H s 49 0.182377 11 H s + 50 0.177141 11 H s 32 0.174504 6 C py + + Vector 15 Occ=2.000000D+00 E=-3.483780D-01 + MO Center= 3.0D-01, 8.8D-02, 1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.218024 1 C px 12 -0.192445 2 C px + 42 0.192104 10 C px 7 0.174512 1 C px + 52 0.171182 12 H s 37 0.170329 8 H s + 27 0.160497 6 C px 46 0.160851 10 C px + 6 0.154441 1 C s 51 0.150195 12 H s + + Vector 16 Occ=2.000000D+00 E=-1.468161D-01 + MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.469062 10 C pz 33 -0.412100 6 C pz + 44 0.337346 10 C pz 29 -0.275532 6 C pz + 32 -0.240356 6 C py 28 -0.205874 6 C py + + Vector 17 Occ=0.000000D+00 E=-6.324084D-02 + MO Center= 5.0D-01, -8.2D-02, -9.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.905726 9 H s 38 0.283398 9 H s + 18 0.262544 2 C pz 48 0.258946 10 C pz + 33 0.246234 6 C pz 30 -0.229063 6 C s + 45 -0.228404 10 C s 29 0.194904 6 C pz + 44 0.187472 10 C pz 15 -0.181925 2 C s + + Vector 18 Occ=0.000000D+00 E= 2.976113D-02 + MO Center= 2.4D-01, -1.3D-02, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.745096 2 C pz 20 0.408215 3 H s + 48 -0.390227 10 C pz 14 0.385828 2 C pz + 39 0.359213 9 H s 33 -0.348748 6 C pz + 30 0.312707 6 C s 45 0.313864 10 C s + 15 -0.289075 2 C s 32 -0.212618 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.340858D-01 + MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.662452 1 C s 22 -0.916259 4 H s + 24 -0.920141 5 H s 37 -0.648773 8 H s + 52 -0.647615 12 H s 20 -0.616873 3 H s + 30 0.559340 6 C s 45 0.557835 10 C s + 47 0.462303 10 C py 31 0.443679 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.675488D-01 + MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.231725 4 H s 24 -1.225388 5 H s + 8 -0.958774 1 C py 7 0.541419 1 C px + 35 -0.492974 7 H s 50 0.488969 11 H s + 32 -0.378009 6 C py 46 0.344909 10 C px + 52 -0.305296 12 H s 37 0.299961 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.691069D-01 + MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.829516 8 H s 52 0.828071 12 H s + 35 -0.770913 7 H s 50 -0.768107 11 H s + 7 -0.716696 1 C px 46 -0.667070 10 C px + 15 0.552468 2 C s 32 -0.451949 6 C py + 8 -0.414378 1 C py 16 -0.393611 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.864681D-01 + MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.753070 1 C s 20 -1.283002 3 H s + 30 -0.776219 6 C s 45 -0.773153 10 C s + 15 -0.715529 2 C s 50 0.716055 11 H s + 35 0.709815 7 H s 9 -0.551315 1 C pz + 37 0.534424 8 H s 52 0.527580 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.068872D-01 + MO Center= -8.8D-01, -6.2D-01, -9.3D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294391 3 H s 9 1.210854 1 C pz + 22 -0.904009 4 H s 24 -0.904216 5 H s + 30 -0.840619 6 C s 45 -0.786947 10 C s + 15 0.635630 2 C s 35 0.437187 7 H s + 37 0.426094 8 H s 50 0.407104 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.126900D-01 + MO Center= 9.6D-01, 5.3D-01, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.681220 10 C s 30 1.656194 6 C s + 52 0.998110 12 H s 37 -0.983913 8 H s + 50 0.951801 11 H s 35 -0.939599 7 H s + 17 0.446873 2 C py 47 -0.301087 10 C py + 33 0.273322 6 C pz 16 -0.247002 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.549587D-01 + MO Center= 4.3D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.075818 7 H s 50 -1.052993 11 H s + 37 -0.925583 8 H s 52 0.918470 12 H s + 46 -0.900119 10 C px 32 0.808985 6 C py + 22 0.713041 4 H s 24 -0.706989 5 H s + 8 -0.615018 1 C py 33 -0.455140 6 C pz + + Vector 26 Occ=0.000000D+00 E= 2.599098D-01 + MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.827061 2 C s 6 -1.274356 1 C s + 7 -1.114244 1 C px 30 -0.781137 6 C s + 45 -0.779140 10 C s 31 0.760485 6 C px + 16 -0.725831 2 C px 8 -0.661589 1 C py + 50 0.631177 11 H s 46 0.605339 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.759584D-01 + MO Center= 5.2D-01, 2.0D-01, 5.2D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.458789 2 C s 16 2.303158 2 C px + 30 -1.628694 6 C s 45 -1.627561 10 C s + 47 1.521140 10 C py 32 -1.496120 6 C py + 17 1.195933 2 C py 7 0.973105 1 C px + 6 0.908494 1 C s 46 -0.901405 10 C px + + Vector 28 Occ=0.000000D+00 E= 4.271599D-01 + MO Center= 5.4D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.689781 2 C py 31 -2.038397 6 C px + 47 1.894055 10 C py 30 1.848810 6 C s + 45 -1.852994 10 C s 16 -1.513440 2 C px + 18 -0.813100 2 C pz 37 0.812634 8 H s + 52 -0.812804 12 H s 8 -0.777018 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.471896D-01 + MO Center= -4.1D-01, -3.0D-01, 8.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.585592 1 C py 4 -0.428898 1 C py + 27 -0.417026 6 C px 21 -0.383650 4 H s + 23 0.385047 5 H s 43 0.350155 10 C py + 31 0.334207 6 C px 7 -0.331088 1 C px + 42 0.248867 10 C px 46 -0.249112 10 C px + + + center of mass + -------------- + x = 0.08883737 y = -0.10812755 z = 0.04561002 + + moments of inertia (a.u.) + ------------------ + 188.980934570043 -16.004702044272 -3.872121351324 + -16.004702044272 218.612386500859 40.411357929439 + -3.872121351324 40.411357929439 356.377744369771 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.381753 -1.300642 -1.300642 2.219530 + 1 0 1 0 -0.257422 1.824039 1.824039 -3.905501 + 1 0 0 1 -0.131557 -0.638916 -0.638916 1.146275 + + 2 2 0 0 -19.825455 -72.670912 -72.670912 125.516369 + 2 1 1 0 1.118904 -5.090651 -5.090651 11.300207 + 2 1 0 1 -0.501456 -1.131879 -1.131879 1.762302 + 2 0 2 0 -21.197670 -63.201953 -63.201953 105.206237 + 2 0 1 1 0.355285 12.554782 12.554782 -24.754278 + 2 0 0 2 -19.932025 -20.506904 -20.506904 21.081783 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.342550 -1.404226 0.284384 0.001478 -0.002285 -0.010642 + 2 C 0.174118 -0.047745 0.086548 0.018256 0.017721 0.026928 + 3 H -2.847347 -2.220112 -1.503111 0.003739 0.005585 0.011755 + 4 H -3.837132 -0.129974 0.827795 0.006511 -0.009085 -0.002737 + 5 H -2.273820 -2.910436 1.655435 -0.003027 0.007874 -0.007769 + 6 C 2.380394 -1.345878 0.504381 -0.052032 0.033918 -0.005032 + 7 H 2.441572 -2.853602 1.854201 0.002611 0.018716 0.006908 + 8 H 4.143172 -0.300206 0.363766 0.001195 -0.000931 -0.001357 + 9 H 0.992775 -0.402271 -2.599135 0.006405 -0.011599 -0.051772 + 10 C 0.248905 2.440746 -0.639842 0.000186 -0.058094 0.022003 + 11 H -1.252347 3.701226 -0.130002 0.014424 -0.002619 0.013532 + 12 H 2.087463 3.352491 -0.735501 0.000255 0.000798 -0.001816 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17294664893939 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 52.8 + Time prior to 1st pass: 52.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216105 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152472 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2948239918 -2.77D+02 9.92D-05 1.66D-05 53.4 + d= 0,ls=0.0,diis 2 -156.2948274819 -3.49D-06 2.00D-05 3.67D-07 53.6 + d= 0,ls=0.0,diis 3 -156.2948274919 -1.00D-08 1.02D-05 4.22D-07 53.9 + d= 0,ls=0.0,diis 4 -156.2948275421 -5.02D-08 3.65D-06 2.22D-08 54.2 + d= 0,ls=0.0,diis 5 -156.2948275447 -2.68D-09 1.08D-06 5.44D-09 54.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2948275454 -6.97D-10 2.55D-07 9.40D-11 54.8 + d= 0,ls=0.0,diis 7 -156.2948275455 -1.79D-11 1.11D-07 7.00D-12 55.1 + + + Total DFT energy = -156.294827545457 + One electron energy = -448.258737233370 + Coulomb energy = 195.383251046775 + Exchange-Corr. energy = -24.592615847709 + Nuclear repulsion energy = 121.173274488847 + + Numeric. integr. density = 31.999977361801 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008403D+01 + MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985433 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.249582D-01 + MO Center= 1.0D-01, 5.2D-02, -6.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363530 2 C s 45 0.259946 10 C s + 6 0.192987 1 C s 11 0.168988 2 C s + 10 -0.167121 2 C s 30 0.155381 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.995421D-01 + MO Center= -7.0D-01, -2.5D-01, -1.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541006 1 C s 45 -0.352554 10 C s + 1 -0.177519 1 C s 2 0.167797 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.717214D-01 + MO Center= 6.0D-01, -1.5D-01, 1.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422441 6 C s 45 -0.332966 10 C s + 26 0.179486 6 C s 25 -0.172318 6 C s + 6 -0.163713 1 C s 12 0.152567 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.246952D-01 + MO Center= 3.0D-01, 2.0D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456557 2 C s 45 -0.271864 10 C s + 30 -0.251846 6 C s 43 -0.215153 10 C py + 6 -0.173167 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.692323D-01 + MO Center= -8.1D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.181246 10 C px 49 -0.171746 11 H s + 43 -0.154619 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.505277D-01 + MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.220877 6 C px 30 0.188159 6 C s + 42 -0.176534 10 C px 4 0.170398 1 C py + 12 -0.158226 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.306993D-01 + MO Center= -2.9D-01, -3.6D-01, 9.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.196230 6 C py 5 0.179843 1 C pz + 21 0.169639 4 H s 3 -0.150349 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.938528D-01 + MO Center= -4.0D-01, -3.5D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.273138 1 C pz 9 0.217849 1 C pz + 19 -0.192221 3 H s 20 -0.174247 3 H s + 28 -0.158061 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.723849D-01 + MO Center= -4.7D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276536 1 C py 8 0.223708 1 C py + 23 -0.212877 5 H s 24 -0.200849 5 H s + 42 0.182419 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.466971D-01 + MO Center= 2.4D-01, -1.0D-01, 9.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.270744 1 C px 12 -0.262388 2 C px + 27 0.218995 6 C px 7 0.210766 1 C px + 37 0.188451 8 H s 16 -0.177014 2 C px + 36 0.162702 8 H s 52 0.159553 12 H s + 42 0.152004 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.309518D-01 + MO Center= 2.4D-01, 1.9D-01, -1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.250733 2 C py 44 0.229644 10 C pz + 48 0.197842 10 C pz 39 -0.196135 9 H s + 17 0.184242 2 C py 29 0.174190 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.101548D-01 + MO Center= 6.7D-01, -2.4D-01, 1.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317272 6 C pz 18 0.310360 2 C pz + 29 0.276604 6 C pz 14 0.271562 2 C pz + 32 0.231711 6 C py 39 0.231936 9 H s + 28 0.211365 6 C py 48 -0.202085 10 C pz + 44 -0.184626 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.195576D-02 + MO Center= 4.5D-01, -3.7D-01, -3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.648718 2 C pz 39 0.521581 9 H s + 33 -0.501693 6 C pz 20 0.418164 3 H s + 14 0.356564 2 C pz 32 -0.321201 6 C py + 29 -0.244249 6 C pz 17 0.187688 2 C py + 28 -0.169016 6 C py 50 -0.157516 11 H s + + Vector 18 Occ=0.000000D+00 E= 5.337803D-02 + MO Center= 7.9D-02, 6.5D-01, -9.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038984 9 H s 45 -0.896397 10 C s + 48 0.627715 10 C pz 50 0.436352 11 H s + 6 -0.300774 1 C s 44 0.276730 10 C pz + 22 0.255095 4 H s 30 -0.240340 6 C s + 46 0.194759 10 C px 20 0.190017 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.350775D-01 + MO Center= 1.9D-01, -5.6D-02, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.310115 1 C s 52 -1.014553 12 H s + 24 -0.926548 5 H s 45 0.669710 10 C s + 37 -0.665234 8 H s 30 0.573937 6 C s + 22 -0.530348 4 H s 31 0.475239 6 C px + 46 0.465219 10 C px 35 -0.451643 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.682169D-01 + MO Center= -2.7D-01, 6.3D-01, -6.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.080497 11 H s 22 0.877599 4 H s + 52 -0.857342 12 H s 46 0.814959 10 C px + 7 0.725489 1 C px 6 -0.560931 1 C s + 48 -0.475243 10 C pz 20 0.446289 3 H s + 35 0.446513 7 H s 37 -0.432248 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.725897D-01 + MO Center= -3.5D-01, -7.5D-01, 5.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.050764 4 H s 24 0.966133 5 H s + 8 0.956185 1 C py 35 0.900947 7 H s + 37 -0.672776 8 H s 32 0.587769 6 C py + 6 0.461327 1 C s 33 -0.365130 6 C pz + 47 0.329063 10 C py 4 0.256312 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.844299D-01 + MO Center= -6.6D-01, 3.3D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.676866 1 C s 45 -1.217841 10 C s + 50 1.220144 11 H s 20 -0.998818 3 H s + 24 -0.664512 5 H s 47 -0.617370 10 C py + 52 0.616815 12 H s 22 -0.526626 4 H s + 48 -0.358608 10 C pz 30 -0.337983 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.029973D-01 + MO Center= 1.3D+00, -1.6D-01, 4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.830030 6 C s 45 -1.250751 10 C s + 37 -1.206814 8 H s 35 -1.044668 7 H s + 52 0.760789 12 H s 6 -0.594383 1 C s + 50 0.548248 11 H s 31 0.390135 6 C px + 15 0.384218 2 C s 16 -0.350673 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.106429D-01 + MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.500777 3 H s 9 1.303634 1 C pz + 22 -0.904217 4 H s 24 -0.746423 5 H s + 15 0.632727 2 C s 30 -0.536497 6 C s + 45 -0.495352 10 C s 18 -0.387061 2 C pz + 5 0.335244 1 C pz 50 0.318246 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.425252D-01 + MO Center= 2.0D-01, -1.9D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.971715 5 H s 35 -0.934665 7 H s + 52 -0.898675 12 H s 46 0.876234 10 C px + 50 0.862776 11 H s 37 0.786755 8 H s + 22 -0.692021 4 H s 7 -0.682504 1 C px + 32 -0.595606 6 C py 6 -0.575571 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.649187D-01 + MO Center= -3.5D-01, -2.3D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.932003 2 C s 6 -1.141225 1 C s + 7 -0.985299 1 C px 45 -0.958607 10 C s + 47 0.898006 10 C py 8 -0.785748 1 C py + 30 -0.776447 6 C s 16 -0.743538 2 C px + 35 0.626014 7 H s 31 0.549948 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.594432D-01 + MO Center= 3.2D-01, 2.1D-01, -6.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.971037 2 C py 45 -1.803765 10 C s + 47 1.666348 10 C py 16 1.522861 2 C px + 32 -1.296942 6 C py 15 1.230328 2 C s + 7 1.173679 1 C px 6 1.069518 1 C s + 37 1.023462 8 H s 35 -1.009603 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.388141D-01 + MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.799140 6 C s 16 -2.481377 2 C px + 31 -2.465982 6 C px 15 -2.029916 2 C s + 17 1.691838 2 C py 32 1.097361 6 C py + 18 -1.015574 2 C pz 46 0.891515 10 C px + 8 -0.859492 1 C py 33 -0.842796 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.438566D-01 + MO Center= -5.4D-01, 7.3D-02, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616054 1 C py 46 -0.578993 10 C px + 4 -0.466256 1 C py 42 0.444518 10 C px + 23 0.388681 5 H s 9 -0.378339 1 C pz + 47 -0.346808 10 C py 15 -0.319826 2 C s + 43 0.305336 10 C py 51 0.301583 12 H s + + + center of mass + -------------- + x = 0.13157609 y = -0.18568274 z = 0.07039643 + + moments of inertia (a.u.) + ------------------ + 198.228235451446 -21.628303885819 -15.100614876423 + -21.628303885819 231.832072655510 60.900458403118 + -15.100614876423 60.900458403118 344.375681156378 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.250027 -1.779722 -1.779722 3.309416 + 1 0 1 0 0.140620 3.011933 3.011933 -5.883246 + 1 0 0 1 -0.050013 -0.914185 -0.914185 1.778357 + + 2 2 0 0 -19.534596 -71.244683 -71.244683 122.954770 + 2 1 1 0 0.661832 -6.899480 -6.899480 14.460792 + 2 1 0 1 -0.259218 -4.579636 -4.579636 8.900055 + 2 0 2 0 -19.446668 -60.601247 -60.601247 101.755827 + 2 0 1 1 -0.036423 19.026419 19.026419 -38.089260 + 2 0 0 2 -20.882183 -26.307416 -26.307416 31.732649 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.284809 -1.505297 0.315985 -0.004449 -0.005092 -0.006169 + 2 C 0.255685 -0.193807 0.142927 -0.012709 0.040163 -0.067872 + 3 H -2.894895 -2.134375 -1.527579 0.003746 0.002911 0.011859 + 4 H -3.722315 -0.236234 1.036360 0.006152 -0.006315 -0.003011 + 5 H -2.202742 -3.134902 1.546909 -0.002457 0.006577 -0.004413 + 6 C 2.388822 -1.322382 0.885884 -0.003759 -0.004192 -0.017424 + 7 H 2.389772 -2.953959 2.089893 0.000440 0.015281 0.006262 + 8 H 4.182338 -0.335061 0.744678 -0.000956 -0.000357 -0.000177 + 9 H 0.384965 0.688788 -2.933172 0.021665 -0.081228 -0.010034 + 10 C 0.319145 2.268835 -0.982908 -0.021655 0.030281 0.075574 + 11 H -1.085470 3.595584 -0.308888 0.014441 0.000787 0.020041 + 12 H 2.184707 3.142824 -1.041170 -0.000460 0.001185 -0.004638 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.29482754545685 + neb: sum0,sum0_old= 4.0759521808482316E-002 4.1788267983704476E-002 1 T 1.0000000000000002E-002 + + neb: Path Energy # 4 + ---------------------------- + neb: 1 -156.37324321641793 + neb: 2 -156.29507732991846 + neb: 3 -156.17294664893939 + neb: 4 -156.29482754545685 + neb: 5 -156.37324274043999 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321641793 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.29507732991846 +C -1.269592 -0.689114 0.134249 +C 0.046904 0.054512 0.028243 +H -1.480841 -1.219825 -0.782569 +H -2.091360 -0.013031 0.327503 +H -1.241266 -1.421245 0.933124 +C 1.251211 -0.722099 0.061224 +H 1.319337 -1.455551 0.854446 +H 2.171006 -0.140399 -0.009250 +H 0.851072 -0.789107 -1.202428 +C 0.095319 1.376646 -0.158394 +H -0.749484 2.012986 0.024780 +H 1.052819 1.884376 -0.227375 + 12 + energy= -156.17294664893939 +C -1.239624 -0.743084 0.150489 +C 0.092139 -0.025266 0.045799 +H -1.506751 -1.174832 -0.795412 +H -2.030522 -0.068779 0.438050 +H -1.203253 -1.540136 0.876018 +C 1.259650 -0.712208 0.266907 +H 1.292024 -1.510060 0.981200 +H 2.192471 -0.158862 0.192497 +H 0.525354 -0.212873 -1.375403 +C 0.131715 1.291587 -0.338590 +H -0.662713 1.958604 -0.068794 +H 1.104637 1.774061 -0.389210 + 12 + energy= -156.29482754545685 +C -1.209069 -0.796569 0.167212 +C 0.135303 -0.102558 0.075634 +H -1.531912 -1.129462 -0.808360 +H -1.969764 -0.125009 0.548418 +H -1.165640 -1.658918 0.818589 +C 1.264109 -0.699774 0.468789 +H 1.264612 -1.563167 1.105923 +H 2.213197 -0.177307 0.394067 +H 0.203715 0.364491 -1.552167 +C 0.168884 1.200615 -0.520132 +H -0.574406 1.902700 -0.163456 +H 1.156097 1.663110 -0.550963 + 12 + energy= -156.37324274043999 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 114 6.4624009789890274E-002 + + NEB Method + algorithm = 0 + maxiter = 5 + nbeads = 5 + nhist = 10 + natoms = 12 + stepsize = 0.100E-01 + trust = 0.100E+00 + kbeads = 0.100E-02 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 4 -156.284066 -156.295077 -156.373243 -156.172947 0.64624 0.01122 0.00057 0.01564 808.1 + ok + + neb: iteration # 5 5 + neb: using fixed point + neb: ||,= 0.23666478950773601 0.20447347880634006 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 55.8 + Time prior to 1st pass: 55.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2956817184 -2.77D+02 1.06D-04 1.89D-05 56.4 + d= 0,ls=0.0,diis 2 -156.2956856896 -3.97D-06 2.28D-05 4.70D-07 56.7 + d= 0,ls=0.0,diis 3 -156.2956857061 -1.64D-08 1.08D-05 4.96D-07 57.0 + d= 0,ls=0.0,diis 4 -156.2956857667 -6.06D-08 3.38D-06 1.55D-08 57.3 + d= 0,ls=0.0,diis 5 -156.2956857684 -1.70D-09 1.17D-06 5.63D-09 57.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2956857691 -7.30D-10 2.76D-07 1.38D-10 57.9 + d= 0,ls=0.0,diis 7 -156.2956857691 -2.41D-11 1.20D-07 8.19D-12 58.2 + + + Total DFT energy = -156.295685769129 + One electron energy = -448.259212913504 + Coulomb energy = 195.383881093249 + Exchange-Corr. energy = -24.593035088131 + Nuclear repulsion energy = 121.172681139258 + + Numeric. integr. density = 31.999977731786 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008421D+01 + MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985432 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.249022D-01 + MO Center= 1.9D-01, -9.4D-02, -1.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363280 2 C s 30 0.260056 6 C s + 6 0.193013 1 C s 11 0.168957 2 C s + 10 -0.167079 2 C s 45 0.155696 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.994949D-01 + MO Center= -5.1D-01, -5.9D-01, 9.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541096 1 C s 30 -0.352688 6 C s + 1 -0.177496 1 C s 2 0.167760 1 C s + 12 -0.159484 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.718122D-01 + MO Center= 2.3D-01, 4.9D-01, -1.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.422516 10 C s 30 -0.333321 6 C s + 13 0.208988 2 C py 41 0.179449 10 C s + 40 -0.172279 10 C s 6 -0.163648 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.245466D-01 + MO Center= 3.9D-01, 4.6D-02, 8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456777 2 C s 30 -0.271486 6 C s + 45 -0.251931 10 C s 27 -0.189435 6 C px + 6 -0.173454 1 C s 43 -0.161448 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.691614D-01 + MO Center= 3.0D-01, -3.8D-01, 4.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.206987 6 C pz 34 0.171734 7 H s + 28 -0.161167 6 C py 12 -0.158802 2 C px + 33 0.156576 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.504516D-01 + MO Center= 1.1D-01, 3.0D-01, 2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.240082 10 C py 13 0.224360 2 C py + 27 0.203723 6 C px 45 -0.188083 10 C s + 17 0.167189 2 C py 4 0.154810 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.307495D-01 + MO Center= -3.9D-01, -1.5D-01, 3.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.243414 1 C pz 9 0.180494 1 C pz + 42 0.181342 10 C px 23 0.168524 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.939967D-01 + MO Center= -4.1D-01, -3.5D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.248161 1 C pz 9 0.197508 1 C pz + 19 -0.192996 3 H s 29 -0.187104 6 C pz + 20 -0.175014 3 H s 33 -0.167488 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.723219D-01 + MO Center= -4.9D-01, -2.8D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229886 1 C py 21 0.212052 4 H s + 3 -0.200353 1 C px 22 0.200016 4 H s + 27 -0.198168 6 C px 8 0.186183 1 C py + 7 -0.163710 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.467907D-01 + MO Center= 1.1D-01, 1.4D-01, 1.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.217306 1 C px 12 -0.196813 2 C px + 52 0.187491 12 H s 42 0.180279 10 C px + 13 -0.175097 2 C py 4 0.173474 1 C py + 7 0.165759 1 C px 51 0.161841 12 H s + 37 0.160921 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.307093D-01 + MO Center= 4.0D-01, -9.7D-02, -8.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.272779 6 C py 32 0.211417 6 C py + 39 -0.195629 9 H s 12 0.171510 2 C px + 14 0.150317 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.106181D-01 + MO Center= 2.5D-01, 5.2D-01, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.388833 10 C pz 44 0.345136 10 C pz + 18 0.294012 2 C pz 14 0.251222 2 C pz + 39 0.230570 9 H s 33 -0.169951 6 C pz + + Vector 17 Occ=0.000000D+00 E= 4.194980D-02 + MO Center= 2.2D-02, 3.9D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.669014 2 C pz 48 -0.598255 10 C pz + 39 0.494374 9 H s 20 0.415763 3 H s + 14 0.380574 2 C pz 44 -0.297940 10 C pz + 35 -0.166189 7 H s 45 0.162254 10 C s + + Vector 18 Occ=0.000000D+00 E= 5.458275D-02 + MO Center= 8.7D-01, -7.8D-01, -5.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.055637 9 H s 30 -0.903574 6 C s + 33 0.534039 6 C pz 35 0.438318 7 H s + 32 0.393290 6 C py 6 -0.309411 1 C s + 24 0.253190 5 H s 45 -0.239184 10 C s + 29 0.236458 6 C pz 20 0.205210 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.351391D-01 + MO Center= 9.6D-02, 1.1D-01, 9.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.310119 1 C s 37 -1.013708 8 H s + 22 -0.925200 4 H s 52 -0.667165 12 H s + 30 0.661005 6 C s 45 0.574780 10 C s + 31 0.563848 6 C px 24 -0.532575 5 H s + 47 0.518763 10 C py 50 -0.451797 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.683230D-01 + MO Center= 4.3D-01, -6.6D-01, 3.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.077448 7 H s 24 0.898229 5 H s + 37 -0.852592 8 H s 33 -0.755368 6 C pz + 8 0.632340 1 C py 32 0.581975 6 C py + 6 -0.573394 1 C s 20 0.448196 3 H s + 39 -0.438394 9 H s 50 0.433475 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.724348D-01 + MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.026839 5 H s 22 0.974966 4 H s + 50 0.905028 11 H s 7 0.735451 1 C px + 46 0.685188 10 C px 52 -0.685529 12 H s + 8 -0.591730 1 C py 6 0.424353 1 C s + 31 0.301575 6 C px 9 0.277365 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.844693D-01 + MO Center= 1.0D-02, -8.8D-01, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.680858 1 C s 30 -1.215510 6 C s + 35 1.216957 7 H s 20 -1.002853 3 H s + 22 -0.650032 4 H s 37 0.612805 8 H s + 33 -0.608206 6 C pz 24 -0.535949 5 H s + 45 -0.346405 10 C s 31 -0.333972 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.029032D-01 + MO Center= 5.6D-01, 1.1D+00, 1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.815313 10 C s 30 -1.266096 6 C s + 52 -1.195286 12 H s 50 -1.041368 11 H s + 37 0.769894 8 H s 6 -0.590428 1 C s + 35 0.561092 7 H s 17 -0.520120 2 C py + 47 0.452722 10 C py 15 0.396177 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.106448D-01 + MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.490880 3 H s 9 1.271093 1 C pz + 24 -0.904725 5 H s 22 -0.751082 4 H s + 15 0.631778 2 C s 45 -0.576458 10 C s + 30 -0.472008 6 C s 18 -0.374838 2 C pz + 5 0.330149 1 C pz 35 0.312172 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.424537D-01 + MO Center= -5.1D-02, 2.6D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.975141 4 H s 50 -0.927669 11 H s + 37 -0.898853 8 H s 8 -0.865728 1 C py + 35 0.864444 7 H s 52 0.787243 12 H s + 32 0.775043 6 C py 46 -0.719720 10 C px + 24 -0.689056 5 H s 6 -0.578794 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.649366D-01 + MO Center= -3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.928675 2 C s 6 -1.140040 1 C s + 7 -1.145078 1 C px 31 0.985488 6 C px + 30 -0.956997 6 C s 45 -0.773554 10 C s + 17 -0.639313 2 C py 50 0.627149 11 H s + 8 -0.499294 1 C py 46 0.438405 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.591589D-01 + MO Center= 4.3D-01, 1.0D-02, -9.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.575012 2 C px 30 -1.798894 6 C s + 46 -1.388723 10 C px 31 1.272151 6 C px + 15 1.224629 2 C s 32 -1.226923 6 C py + 6 1.070662 1 C s 52 1.024516 12 H s + 50 -1.009558 11 H s 7 0.901133 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.385591D-01 + MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.129940 2 C py 45 -2.802677 10 C s + 47 2.793237 10 C py 15 2.033843 2 C s + 31 -1.163451 6 C px 37 0.767407 8 H s + 7 0.761958 1 C px 30 0.678790 6 C s + 22 0.621944 4 H s 8 -0.552308 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.439746D-01 + MO Center= -1.3D-01, -6.4D-01, 8.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.626436 6 C px 7 -0.536037 1 C px + 27 -0.496303 6 C px 8 0.490091 1 C py + 3 0.438274 1 C px 21 -0.387612 4 H s + 15 0.322733 2 C s 4 -0.311608 1 C py + 36 -0.302505 8 H s 43 0.290215 10 C py + + + center of mass + -------------- + x = 0.04414464 y = -0.03043283 z = 0.02366066 + + moments of inertia (a.u.) + ------------------ + 189.713924068853 -8.828575201536 7.847652437735 + -8.828575201536 213.280504077045 18.871328082708 + 7.847652437735 18.871328082708 371.505857567819 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.014610 -0.547212 -0.547212 1.079814 + 1 0 1 0 -0.278128 0.823034 0.823034 -1.924197 + 1 0 0 1 0.075646 -0.255448 -0.255448 0.586541 + + 2 2 0 0 -18.896937 -73.879216 -73.879216 128.861495 + 2 1 1 0 0.320819 -3.070370 -3.070370 6.461559 + 2 1 0 1 0.190316 2.802237 2.802237 -5.414158 + 2 0 2 0 -20.238282 -65.913293 -65.913293 111.588305 + 2 0 1 1 -0.410312 5.456470 5.456470 -11.323252 + 2 0 0 2 -20.580094 -17.613257 -17.613257 14.646421 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.399139 -1.302506 0.254359 -0.004917 -0.003957 -0.006447 + 2 C 0.087716 0.104424 0.055711 0.040860 -0.055551 -0.038472 + 3 H -2.798486 -2.304763 -1.479318 0.001466 0.006627 0.010491 + 4 H -3.952053 -0.024848 0.620150 0.005034 -0.006538 -0.000496 + 5 H -2.345166 -2.687352 1.763188 -0.000933 0.006191 -0.006682 + 6 C 2.364102 -1.364826 0.113172 -0.005656 0.002156 0.083398 + 7 H 2.492428 -2.751904 1.613097 0.003796 0.019775 0.014449 + 8 H 4.102620 -0.265220 -0.015383 0.001811 -0.002906 -0.003418 + 9 H 1.609299 -1.489409 -2.269702 -0.050550 0.047234 -0.048510 + 10 C 0.180243 2.602067 -0.299717 -0.000884 -0.008914 -0.016172 + 11 H -1.416592 3.804253 0.044764 0.010693 -0.003394 0.011898 + 12 H 1.990229 3.560099 -0.431400 -0.000719 -0.000723 -0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.29568576912880 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 58.8 + Time prior to 1st pass: 58.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.965D+05 #integrals = 8.931D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + Grid integrated density: 31.999958616981 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1735588017 -2.78D+02 8.52D-05 1.08D-05 59.7 + Grid integrated density: 31.999958628672 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.1735607520 -1.95D-06 2.15D-05 3.30D-07 60.0 + Grid integrated density: 31.999958629747 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.1735607707 -1.87D-08 1.19D-05 2.92D-07 60.3 + Grid integrated density: 31.999958630038 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.1735607989 -2.81D-08 7.34D-06 9.05D-08 60.6 + Grid integrated density: 31.999958630178 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.1735608121 -1.32D-08 1.94D-06 8.84D-09 60.9 + Grid integrated density: 31.999958630365 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1735608135 -1.39D-09 3.33D-07 1.33D-10 61.2 + Grid integrated density: 31.999958630313 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.1735608135 -2.32D-11 8.47D-08 5.66D-12 61.5 + + + Total DFT energy = -156.173560813489 + One electron energy = -449.083640559029 + Coulomb energy = 195.785683437033 + Exchange-Corr. energy = -24.570292553689 + Nuclear repulsion energy = 121.694688862196 + + Numeric. integr. density = 31.999958630313 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008721D+01 + MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.949125 10 C s 25 0.265434 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.448898D-01 + MO Center= 1.0D-01, -4.7D-02, -4.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468713 2 C s 6 0.195418 1 C s + 10 -0.179918 2 C s 11 0.173047 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.084439D-01 + MO Center= -7.4D-01, -4.8D-01, 8.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562427 1 C s 1 -0.186084 1 C s + 2 0.176963 1 C s 30 -0.163363 6 C s + 45 -0.161960 10 C s 12 -0.155176 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.629482D-01 + MO Center= 5.0D-01, 2.2D-01, 7.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.389432 6 C s 45 -0.389601 10 C s + 13 -0.205484 2 C py 26 0.150883 6 C s + 41 -0.151141 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.289974D-01 + MO Center= 3.5D-01, 1.2D-01, 6.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.488705 2 C s 30 -0.312695 6 C s + 45 -0.312686 10 C s 6 -0.167613 1 C s + 43 -0.158514 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.777068D-01 + MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.172999 2 C px 16 -0.169219 2 C px + 3 0.163595 1 C px 14 0.154622 2 C pz + + Vector 10 Occ=2.000000D+00 E=-4.505844D-01 + MO Center= 2.9D-02, -3.9D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207331 1 C py 27 0.202280 6 C px + 13 0.190714 2 C py 43 -0.176253 10 C py + 30 0.168255 6 C s 45 -0.168521 10 C s + 17 0.154339 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.378471D-01 + MO Center= -5.6D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275827 1 C pz 9 0.213125 1 C pz + 19 -0.150305 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.806045D-01 + MO Center= -5.8D-01, -3.4D-01, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246315 1 C py 13 -0.212613 2 C py + 8 0.203705 1 C py 43 0.201632 10 C py + 27 -0.184207 6 C px 21 0.180749 4 H s + 23 -0.181441 5 H s 22 0.176143 4 H s + 24 -0.176794 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.605209D-01 + MO Center= -8.7D-02, -2.8D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.247209 9 H s 5 0.211288 1 C pz + 19 -0.180536 3 H s 9 0.178558 1 C pz + 20 -0.176810 3 H s 14 -0.165223 2 C pz + 18 -0.157755 2 C pz 38 0.157584 9 H s + + Vector 14 Occ=2.000000D+00 E=-3.598466D-01 + MO Center= 6.1D-01, 3.3D-01, 7.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.250776 10 C px 28 0.239022 6 C py + 46 -0.194696 10 C px 34 -0.181112 7 H s + 35 -0.181293 7 H s 49 0.179846 11 H s + 32 0.176562 6 C py 50 0.173222 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.485529D-01 + MO Center= 3.0D-01, 8.9D-02, 1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.219029 1 C px 12 -0.194205 2 C px + 42 0.192175 10 C px 7 0.175161 1 C px + 37 0.170907 8 H s 52 0.171757 12 H s + 27 0.161713 6 C px 46 0.160921 10 C px + 6 0.154139 1 C s 51 0.150709 12 H s + + Vector 16 Occ=2.000000D+00 E=-1.468781D-01 + MO Center= 6.9D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.469128 10 C pz 33 -0.412070 6 C pz + 44 0.337423 10 C pz 29 -0.275571 6 C pz + 32 -0.240268 6 C py 28 -0.205831 6 C py + + Vector 17 Occ=0.000000D+00 E=-6.254507D-02 + MO Center= 5.1D-01, -8.0D-02, -8.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.905592 9 H s 38 0.283061 9 H s + 48 0.261582 10 C pz 18 0.259121 2 C pz + 33 0.248746 6 C pz 30 -0.231497 6 C s + 45 -0.230832 10 C s 29 0.196244 6 C pz + 44 0.188855 10 C pz 15 -0.181491 2 C s + + Vector 18 Occ=0.000000D+00 E= 2.969772D-02 + MO Center= 2.4D-01, -1.5D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.747206 2 C pz 20 0.409622 3 H s + 14 0.386641 2 C pz 48 -0.388299 10 C pz + 39 0.368352 9 H s 33 -0.347195 6 C pz + 30 0.310921 6 C s 45 0.312064 10 C s + 15 -0.294488 2 C s 32 -0.211247 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.339952D-01 + MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659326 1 C s 22 -0.915754 4 H s + 24 -0.919645 5 H s 37 -0.648537 8 H s + 52 -0.647396 12 H s 20 -0.614926 3 H s + 30 0.559722 6 C s 45 0.558240 10 C s + 47 0.462766 10 C py 31 0.443666 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.674492D-01 + MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.230819 4 H s 24 -1.224593 5 H s + 8 -0.958345 1 C py 7 0.540776 1 C px + 35 -0.493798 7 H s 50 0.489099 11 H s + 32 -0.378563 6 C py 46 0.344699 10 C px + 52 -0.304644 12 H s 37 0.300010 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.690381D-01 + MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.827792 8 H s 52 0.826654 12 H s + 35 -0.773212 7 H s 50 -0.770850 11 H s + 7 -0.716630 1 C px 46 -0.667402 10 C px + 15 0.553764 2 C s 32 -0.452338 6 C py + 8 -0.412980 1 C py 16 -0.395581 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.863012D-01 + MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.755108 1 C s 20 -1.281881 3 H s + 30 -0.776620 6 C s 45 -0.773601 10 C s + 15 -0.713703 2 C s 50 0.712205 11 H s + 35 0.705926 7 H s 9 -0.548631 1 C pz + 37 0.537950 8 H s 52 0.531145 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.068488D-01 + MO Center= -8.8D-01, -6.2D-01, -1.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.296313 3 H s 9 1.211224 1 C pz + 22 -0.902396 4 H s 24 -0.902678 5 H s + 30 -0.839510 6 C s 45 -0.785501 10 C s + 15 0.638226 2 C s 35 0.435070 7 H s + 37 0.425889 8 H s 50 0.404754 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.126086D-01 + MO Center= 9.5D-01, 5.3D-01, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.680564 10 C s 30 1.655434 6 C s + 52 0.996839 12 H s 37 -0.982607 8 H s + 50 0.952826 11 H s 35 -0.940601 7 H s + 17 0.446320 2 C py 47 -0.300840 10 C py + 33 0.273420 6 C pz 16 -0.246662 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.548975D-01 + MO Center= 4.3D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.074334 7 H s 50 -1.051111 11 H s + 37 -0.927884 8 H s 52 0.920570 12 H s + 46 -0.900335 10 C px 32 0.808946 6 C py + 22 0.712926 4 H s 24 -0.706779 5 H s + 8 -0.615144 1 C py 33 -0.454442 6 C pz + + Vector 26 Occ=0.000000D+00 E= 2.596972D-01 + MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.825339 2 C s 6 -1.270267 1 C s + 7 -1.111726 1 C px 30 -0.783559 6 C s + 45 -0.781420 10 C s 31 0.760058 6 C px + 16 -0.721534 2 C px 8 -0.659711 1 C py + 50 0.631583 11 H s 46 0.603789 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.757640D-01 + MO Center= 5.2D-01, 2.0D-01, 5.8D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.447008 2 C s 16 2.300010 2 C px + 30 -1.622102 6 C s 45 -1.620985 10 C s + 47 1.517544 10 C py 32 -1.494688 6 C py + 17 1.194752 2 C py 7 0.973935 1 C px + 6 0.907876 1 C s 46 -0.902588 10 C px + + Vector 28 Occ=0.000000D+00 E= 4.267814D-01 + MO Center= 5.5D-01, 2.1D-01, -1.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.684330 2 C py 31 -2.034274 6 C px + 47 1.890987 10 C py 30 1.843114 6 C s + 45 -1.847362 10 C s 16 -1.510334 2 C px + 18 -0.811432 2 C pz 37 0.811335 8 H s + 52 -0.811499 12 H s 8 -0.776144 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.472059D-01 + MO Center= -4.1D-01, -3.0D-01, 7.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.586559 1 C py 4 -0.429193 1 C py + 27 -0.417171 6 C px 21 -0.383381 4 H s + 23 0.384782 5 H s 43 0.350432 10 C py + 31 0.336892 6 C px 7 -0.331594 1 C px + 46 -0.250520 10 C px 42 0.248894 10 C px + + + center of mass + -------------- + x = 0.08917482 y = -0.10810957 z = 0.04503237 + + moments of inertia (a.u.) + ------------------ + 189.120087535556 -15.955607226880 -3.880261013030 + -15.955607226880 218.704465905671 40.468264796041 + -3.880261013030 40.468264796041 356.630732956783 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.381166 -1.304651 -1.304651 2.228135 + 1 0 1 0 -0.256716 1.824163 1.824163 -3.905042 + 1 0 0 1 -0.130615 -0.631079 -0.631079 1.131544 + + 2 2 0 0 -19.824039 -72.699322 -72.699322 125.574605 + 2 1 1 0 1.116069 -5.077596 -5.077596 11.271261 + 2 1 0 1 -0.499161 -1.134060 -1.134060 1.768959 + 2 0 2 0 -21.192949 -63.241932 -63.241932 105.290915 + 2 0 1 1 0.350905 12.568707 12.568707 -24.786509 + 2 0 0 2 -19.942361 -20.503282 -20.503282 21.064203 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.342763 -1.404321 0.284477 0.001432 -0.002243 -0.010411 + 2 C 0.174657 -0.048110 0.084305 0.017883 0.017445 0.026672 + 3 H -2.847749 -2.220437 -1.503462 0.003764 0.005542 0.011560 + 4 H -3.837384 -0.129403 0.827989 0.006354 -0.008964 -0.002698 + 5 H -2.273543 -2.910808 1.655899 -0.003027 0.007714 -0.007647 + 6 C 2.381830 -1.346912 0.504367 -0.051218 0.033352 -0.004995 + 7 H 2.441502 -2.855462 1.853598 0.002579 0.018609 0.006967 + 8 H 4.143693 -0.300112 0.363932 0.001086 -0.000876 -0.001367 + 9 H 0.992030 -0.401375 -2.594783 0.006431 -0.011492 -0.051453 + 10 C 0.248862 2.442332 -0.640624 0.000164 -0.057191 0.021606 + 11 H -1.253717 3.701695 -0.131318 0.014312 -0.002579 0.013543 + 12 H 2.087783 3.352926 -0.735461 0.000242 0.000683 -0.001776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17356081348856 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 62.2 + Time prior to 1st pass: 62.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12226574 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2954299767 -2.77D+02 1.06D-04 1.89D-05 62.7 + d= 0,ls=0.0,diis 2 -156.2954339535 -3.98D-06 2.28D-05 4.68D-07 63.0 + d= 0,ls=0.0,diis 3 -156.2954339704 -1.69D-08 1.07D-05 4.90D-07 63.3 + d= 0,ls=0.0,diis 4 -156.2954340304 -6.00D-08 3.32D-06 1.49D-08 63.6 + d= 0,ls=0.0,diis 5 -156.2954340320 -1.64D-09 1.15D-06 5.40D-09 63.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2954340327 -7.01D-10 2.76D-07 1.43D-10 64.2 + d= 0,ls=0.0,diis 7 -156.2954340327 -2.35D-11 1.21D-07 8.24D-12 64.5 + + + Total DFT energy = -156.295434032742 + One electron energy = -448.253984426469 + Coulomb energy = 195.380975474877 + Exchange-Corr. energy = -24.592672353606 + Nuclear repulsion energy = 121.170247272456 + + Numeric. integr. density = 31.999977514749 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008414D+01 + MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985432 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.249184D-01 + MO Center= 1.0D-01, 5.0D-02, -6.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363482 2 C s 45 0.259836 10 C s + 6 0.193059 1 C s 11 0.168961 2 C s + 10 -0.167102 2 C s 30 0.155602 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.994754D-01 + MO Center= -7.0D-01, -2.5D-01, -1.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541295 1 C s 45 -0.352156 10 C s + 1 -0.177584 1 C s 2 0.167852 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.717927D-01 + MO Center= 6.0D-01, -1.5D-01, 1.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422503 6 C s 45 -0.333815 10 C s + 26 0.179425 6 C s 25 -0.172262 6 C s + 6 -0.162842 1 C s 12 0.152430 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.245658D-01 + MO Center= 3.0D-01, 2.0D-01, 4.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456869 2 C s 45 -0.271745 10 C s + 30 -0.251971 6 C s 43 -0.214616 10 C py + 6 -0.173360 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.691379D-01 + MO Center= -8.1D-02, 2.8D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.179756 10 C px 49 -0.171497 11 H s + 43 -0.155447 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.504740D-01 + MO Center= 3.7D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.220347 6 C px 30 0.188065 6 C s + 42 -0.177141 10 C px 4 0.171140 1 C py + 12 -0.158982 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.307250D-01 + MO Center= -2.8D-01, -3.6D-01, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.197030 6 C py 5 0.178544 1 C pz + 21 0.169345 4 H s 3 -0.150295 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.938509D-01 + MO Center= -4.1D-01, -3.5D-01, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.274044 1 C pz 9 0.218561 1 C pz + 19 -0.192657 3 H s 20 -0.174710 3 H s + 28 -0.156877 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.723324D-01 + MO Center= -4.7D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.275636 1 C py 8 0.223018 1 C py + 23 -0.212468 5 H s 24 -0.200413 5 H s + 42 0.182177 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.468280D-01 + MO Center= 2.4D-01, -9.7D-02, 8.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.270391 1 C px 12 -0.262515 2 C px + 27 0.218243 6 C px 7 0.210502 1 C px + 37 0.187515 8 H s 16 -0.176815 2 C px + 36 0.161791 8 H s 52 0.160610 12 H s + 42 0.153620 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.308717D-01 + MO Center= 2.4D-01, 1.9D-01, -1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.251501 2 C py 44 0.229939 10 C pz + 48 0.197866 10 C pz 39 -0.195442 9 H s + 17 0.184871 2 C py 29 0.174030 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.104603D-01 + MO Center= 6.7D-01, -2.4D-01, 1.8D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317402 6 C pz 18 0.310626 2 C pz + 29 0.276887 6 C pz 14 0.271899 2 C pz + 32 0.231272 6 C py 39 0.230752 9 H s + 28 0.211075 6 C py 48 -0.201509 10 C pz + 44 -0.184472 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.190691D-02 + MO Center= 4.5D-01, -3.7D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.649278 2 C pz 39 0.508672 9 H s + 33 -0.503562 6 C pz 20 0.417069 3 H s + 14 0.357041 2 C pz 32 -0.321956 6 C py + 29 -0.245556 6 C pz 17 0.189775 2 C py + 28 -0.169252 6 C py 50 -0.160772 11 H s + + Vector 18 Occ=0.000000D+00 E= 5.419901D-02 + MO Center= 7.4D-02, 6.5D-01, -1.0D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.047375 9 H s 45 -0.902293 10 C s + 48 0.627948 10 C pz 50 0.438953 11 H s + 6 -0.306221 1 C s 44 0.275833 10 C pz + 22 0.256441 4 H s 30 -0.239866 6 C s + 20 0.197555 3 H s 46 0.194556 10 C px + + Vector 19 Occ=0.000000D+00 E= 1.351149D-01 + MO Center= 1.9D-01, -5.9D-02, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.309365 1 C s 52 -1.013168 12 H s + 24 -0.927977 5 H s 37 -0.666290 8 H s + 45 0.663214 10 C s 30 0.574783 6 C s + 22 -0.528308 4 H s 31 0.475782 6 C px + 46 0.466246 10 C px 35 -0.451932 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.682042D-01 + MO Center= -2.7D-01, 6.3D-01, -6.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.079033 11 H s 22 0.875576 4 H s + 52 -0.856599 12 H s 46 0.814802 10 C px + 7 0.723430 1 C px 6 -0.560747 1 C s + 48 -0.476863 10 C pz 35 0.450341 7 H s + 20 0.442273 3 H s 37 -0.434106 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.725588D-01 + MO Center= -3.6D-01, -7.5D-01, 5.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.052651 4 H s 24 -0.965352 5 H s + 8 -0.956016 1 C py 35 -0.899004 7 H s + 37 0.673512 8 H s 32 -0.587765 6 C py + 6 -0.463503 1 C s 33 0.364110 6 C pz + 47 -0.330633 10 C py 4 -0.256272 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.844053D-01 + MO Center= -6.6D-01, 3.2D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.675061 1 C s 45 -1.211790 10 C s + 50 1.217441 11 H s 20 -1.001866 3 H s + 24 -0.661489 5 H s 47 -0.617902 10 C py + 52 0.614793 12 H s 22 -0.525855 4 H s + 48 -0.359419 10 C pz 30 -0.342105 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.029745D-01 + MO Center= 1.3D+00, -1.5D-01, 4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.827247 6 C s 45 -1.255056 10 C s + 37 -1.204035 8 H s 35 -1.044209 7 H s + 52 0.765263 12 H s 6 -0.590385 1 C s + 50 0.551346 11 H s 31 0.388884 6 C px + 15 0.383898 2 C s 16 -0.348925 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.106108D-01 + MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.498137 3 H s 9 1.302208 1 C pz + 22 -0.904311 4 H s 24 -0.747064 5 H s + 15 0.629463 2 C s 30 -0.539933 6 C s + 45 -0.493164 10 C s 18 -0.386495 2 C pz + 5 0.335075 1 C pz 50 0.321591 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.424693D-01 + MO Center= 2.0D-01, -1.9D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.973370 5 H s 35 -0.936126 7 H s + 52 -0.897869 12 H s 46 0.874561 10 C px + 50 0.859236 11 H s 37 0.784640 8 H s + 22 -0.693223 4 H s 7 -0.681564 1 C px + 32 -0.594712 6 C py 6 -0.575538 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.648337D-01 + MO Center= -3.5D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.932478 2 C s 6 -1.142438 1 C s + 7 -0.986875 1 C px 45 -0.959374 10 C s + 47 0.899456 10 C py 8 -0.783238 1 C py + 30 -0.775113 6 C s 16 -0.743625 2 C px + 35 0.622439 7 H s 31 0.547611 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.591581D-01 + MO Center= 3.2D-01, 2.1D-01, -6.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.967089 2 C py 45 -1.799165 10 C s + 47 1.660041 10 C py 16 1.522522 2 C px + 32 -1.297689 6 C py 15 1.221930 2 C s + 7 1.173675 1 C px 6 1.070421 1 C s + 37 1.026134 8 H s 35 -1.010398 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.385735D-01 + MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.802123 6 C s 16 -2.483304 2 C px + 31 -2.466850 6 C px 15 -2.034607 2 C s + 17 1.688458 2 C py 32 1.098414 6 C py + 18 -1.013125 2 C pz 46 0.890570 10 C px + 8 -0.859278 1 C py 33 -0.838804 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.439312D-01 + MO Center= -5.4D-01, 7.4D-02, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614945 1 C py 46 -0.577417 10 C px + 4 -0.466072 1 C py 42 0.444707 10 C px + 23 0.388215 5 H s 9 -0.378562 1 C pz + 47 -0.349488 10 C py 15 -0.321145 2 C s + 43 0.305356 10 C py 51 0.302127 12 H s + + + center of mass + -------------- + x = 0.13168087 y = -0.18596890 z = 0.07058360 + + moments of inertia (a.u.) + ------------------ + 198.190199250599 -21.598935451493 -15.078204092319 + -21.598935451493 231.934292629869 60.957078870662 + -15.078204092319 60.957078870662 344.371224609726 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.249060 -1.780574 -1.780574 3.312088 + 1 0 1 0 0.138419 3.014481 3.014481 -5.890544 + 1 0 0 1 -0.050005 -0.916567 -0.916567 1.783130 + + 2 2 0 0 -19.530449 -71.262995 -71.262995 122.995541 + 2 1 1 0 0.659556 -6.890496 -6.890496 14.440548 + 2 1 0 1 -0.258142 -4.572065 -4.572065 8.885988 + 2 0 2 0 -19.449269 -60.587436 -60.587436 101.725603 + 2 0 1 1 -0.034450 19.042088 19.042088 -38.118625 + 2 0 0 2 -20.882874 -26.310002 -26.310002 31.737130 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.285163 -1.504864 0.316434 -0.004384 -0.004972 -0.006181 + 2 C 0.255735 -0.194131 0.145789 -0.012549 0.039634 -0.067197 + 3 H -2.894534 -2.134819 -1.527826 0.003606 0.002818 0.011641 + 4 H -3.723286 -0.235240 1.035415 0.006068 -0.006225 -0.002990 + 5 H -2.203198 -3.134233 1.547896 -0.002355 0.006557 -0.004395 + 6 C 2.389447 -1.322696 0.885752 -0.003699 -0.004154 -0.017517 + 7 H 2.390331 -2.955167 2.088280 0.000339 0.015295 0.006179 + 8 H 4.182448 -0.334885 0.742630 -0.000996 -0.000300 -0.000210 + 9 H 0.386324 0.689929 -2.930387 0.021692 -0.081190 -0.009785 + 10 C 0.319359 2.267580 -0.985133 -0.021415 0.030165 0.074752 + 11 H -1.086531 3.594855 -0.310616 0.014138 0.001098 0.020249 + 12 H 2.184271 3.143684 -1.039317 -0.000444 0.001273 -0.004547 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.29543403274189 + neb: sum0,sum0_old= 3.9716334348084255E-002 4.0759521808482316E-002 1 T 1.0000000000000002E-002 + + neb: Path Energy # 5 + ---------------------------- + neb: 1 -156.37324321641793 + neb: 2 -156.29568576912880 + neb: 3 -156.17356081348856 + neb: 4 -156.29543403274189 + neb: 5 -156.37324274043999 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321641793 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.29568576912880 +C -1.269569 -0.689256 0.134601 +C 0.046417 0.055259 0.029481 +H -1.480895 -1.219628 -0.782821 +H -2.091336 -0.013149 0.328169 +H -1.241008 -1.422085 0.933038 +C 1.251029 -0.722235 0.059888 +H 1.318936 -1.456245 0.853614 +H 2.171012 -0.140348 -0.008140 +H 0.851604 -0.788161 -1.201074 +C 0.095380 1.376954 -0.158604 +H -0.749628 2.013123 0.023688 +H 1.053183 1.883922 -0.228287 + 12 + energy= -156.17356081348856 +C -1.239736 -0.743134 0.150539 +C 0.092425 -0.025458 0.044612 +H -1.506963 -1.175004 -0.795598 +H -2.030655 -0.068477 0.438153 +H -1.203106 -1.540333 0.876264 +C 1.260410 -0.712755 0.266899 +H 1.291987 -1.511045 0.980882 +H 2.192747 -0.158812 0.192584 +H 0.524960 -0.212398 -1.373100 +C 0.131692 1.292426 -0.339003 +H -0.663438 1.958852 -0.069491 +H 1.104807 1.774291 -0.389189 + 12 + energy= -156.29543403274189 +C -1.209256 -0.796340 0.167450 +C 0.135329 -0.102729 0.077148 +H -1.531721 -1.129697 -0.808490 +H -1.970278 -0.124484 0.547918 +H -1.165882 -1.658564 0.819111 +C 1.264440 -0.699941 0.468719 +H 1.264908 -1.563807 1.105070 +H 2.213255 -0.177213 0.392983 +H 0.204434 0.365095 -1.550694 +C 0.168997 1.199951 -0.521310 +H -0.574967 1.902315 -0.164371 +H 1.155866 1.663565 -0.549982 + 12 + energy= -156.37324274043999 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 114 6.3641804378843217E-002 + + NEB Method + algorithm = 0 + maxiter = 5 + nbeads = 5 + nhist = 10 + natoms = 12 + stepsize = 0.100E-01 + trust = 0.100E+00 + kbeads = 0.100E-02 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -156.284559 -156.295686 -156.373243 -156.173561 0.63642 0.01107 0.00066 0.01854 940.4 + ok + +@neb NEB calculation not converged + + Task times cpu: 65.1s wall: 93.3s + + + NWChem Input Module + ------------------- + + + + + NWChem Minimum Energy Pathway Program (NEB) + ------------------------------------------- + + + + + Isobutene rearrangement - NEB calculations + + + EXISTING NEB CHAIN? RESTARTING + RESIZING NEB CHAIN + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.000180 + rms cartesian step threshold (xrms) = 0.000120 + + step size (stepsize) = 0.100000 + fixed trust radius (trust) = 0.100000 + maximum number of steps (maxiter) = 10 + number of images in path (nbeads) = 10 + number of histories (nhist) = 10 + number of atoms = 12 + NEB spring constant in a.u. (kbeads) = 0.100000 + NEB algorithm (algorithm) = 0 (Fixed Point ) + NEB movecs filename = neb-isobutene.movecs + + + neb: Calculating Initial Path Energy + neb: running bead 1 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 65.2 + Time prior to 1st pass: 65.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.906D+05 #integrals = 8.737D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732432163 -2.76D+02 3.78D-06 6.97D-09 65.8 + d= 0,ls=0.0,diis 2 -156.3732432143 2.03D-09 2.12D-06 2.25D-08 66.1 + d= 0,ls=0.0,diis 3 -156.3732432174 -3.10D-09 2.51D-07 1.28D-10 66.4 + d= 0,ls=0.0,diis 4 -156.3732432174 -1.64D-11 4.11D-08 7.87D-12 66.7 + d= 0,ls=0.0,diis 5 -156.3732432174 -1.53D-12 1.62D-09 2.95D-15 67.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3732432174 2.27D-13 4.52D-10 8.61D-16 67.3 + d= 0,ls=0.0,diis 7 -156.3732432174 -3.98D-13 6.08D-11 2.35D-18 67.6 + + + Total DFT energy = -156.373243217395 + One electron energy = -444.503438924370 + Coulomb energy = 193.516841466010 + Exchange-Corr. energy = -24.588177068661 + Nuclear repulsion energy = 119.201531309626 + + Numeric. integr. density = 31.999996997954 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010166D+01 + MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985097 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.026552D-01 + MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333156 2 C s 6 0.239392 1 C s + 30 0.239392 6 C s 45 0.199233 10 C s + 11 0.171771 2 C s 10 -0.162039 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902402D-01 + MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461690 1 C s 30 -0.461690 6 C s + 1 -0.151367 1 C s 25 0.151367 6 C s + + Vector 7 Occ=2.000000D+00 E=-6.783677D-01 + MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416777 10 C s 6 -0.292842 1 C s + 30 -0.292842 6 C s 13 0.195957 2 C py + 41 0.172647 10 C s 40 -0.163779 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.206228D-01 + MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464192 2 C s 45 -0.283502 10 C s + 43 -0.213976 10 C py 6 -0.185794 1 C s + 30 -0.185794 6 C s + + Vector 9 Occ=2.000000D+00 E=-4.517955D-01 + MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273640 10 C px 12 0.209001 2 C px + 28 0.176579 6 C py 46 0.176862 10 C px + 4 -0.172365 1 C py 16 0.151821 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.432458D-01 + MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.235281 2 C py 43 -0.218629 10 C py + 27 0.202522 6 C px 3 -0.194038 1 C px + 17 0.155646 2 C py 21 0.150686 4 H s + 36 0.150686 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.295957D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250872 1 C pz 29 0.250869 6 C pz + 9 0.185103 1 C pz 33 0.185100 6 C pz + 14 0.159014 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842903D-01 + MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278985 1 C pz 29 -0.278979 6 C pz + 9 0.223250 1 C pz 33 -0.223246 6 C pz + 19 -0.161640 3 H s 23 0.161464 5 H s + 34 -0.161585 7 H s 38 0.161519 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.691812D-01 + MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202273 1 C py 42 0.199672 10 C px + 28 -0.190533 6 C py 21 0.174327 4 H s + 36 -0.174327 8 H s 22 0.164857 4 H s + 37 -0.164857 8 H s 27 -0.160166 6 C px + 8 0.158920 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.646667D-01 + MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275639 2 C py 43 -0.247626 10 C py + 28 -0.233000 6 C py 4 -0.231139 1 C py + 8 -0.188483 1 C py 32 -0.188889 6 C py + 17 0.173355 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.344744D-01 + MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293033 2 C px 3 -0.242682 1 C px + 27 -0.235254 6 C px 16 0.202515 2 C px + 7 -0.192689 1 C px 31 -0.187369 6 C px + 42 -0.185381 10 C px 46 -0.157728 10 C px + 50 0.153436 11 H s 52 -0.153436 12 H s + + Vector 16 Occ=2.000000D+00 E=-2.417088D-01 + MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377689 10 C pz 44 0.348775 10 C pz + 18 0.311063 2 C pz 14 0.308992 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.568434D-02 + MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639310 10 C pz 18 0.616699 2 C pz + 14 0.374323 2 C pz 44 -0.343146 10 C pz + 20 0.260005 3 H s 24 -0.259720 5 H s + 35 -0.259911 7 H s 39 0.259814 9 H s + + Vector 18 Occ=0.000000D+00 E= 1.199232D-01 + MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236248 1 C s 30 1.236248 6 C s + 22 -0.695971 4 H s 37 -0.695971 8 H s + 45 0.662230 10 C s 20 -0.620472 3 H s + 24 -0.620665 5 H s 35 -0.620538 7 H s + 39 -0.620599 9 H s 50 -0.526109 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.580406D-01 + MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.780346 4 H s 37 -0.780346 8 H s + 8 0.757932 1 C py 32 0.733643 6 C py + 20 0.660931 3 H s 24 0.660607 5 H s + 35 0.661368 7 H s 39 0.660170 9 H s + 47 0.471390 10 C py 50 -0.453281 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.658944D-01 + MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.956576 11 H s 52 -0.956576 12 H s + 46 0.824785 10 C px 31 0.559392 6 C px + 7 0.545516 1 C px 6 0.536494 1 C s + 30 -0.536495 6 C s 22 0.515854 4 H s + 37 -0.515853 8 H s 16 0.399230 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.829020D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639426 1 C s 30 -1.639424 6 C s + 22 -0.812042 4 H s 37 0.812041 8 H s + 20 -0.757995 3 H s 24 -0.756754 5 H s + 35 0.757329 7 H s 39 0.757420 9 H s + 7 -0.330831 1 C px 31 -0.317385 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.944976D-01 + MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.849397 10 C s 50 -1.092210 11 H s + 52 -1.092199 12 H s 6 -0.819540 1 C s + 30 -0.819544 6 C s 22 0.719054 4 H s + 37 0.719058 8 H s 17 -0.467921 2 C py + 47 0.363501 10 C py 8 -0.242852 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.976049D-01 + MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.977962 1 C pz 33 0.977911 6 C pz + 20 0.937384 3 H s 24 -0.937998 5 H s + 35 -0.937672 7 H s 39 0.937743 9 H s + 18 -0.572111 2 C pz 5 0.280203 1 C pz + 29 0.280179 6 C pz 48 0.239499 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.036237D-01 + MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.991585 3 H s 24 -0.992546 5 H s + 35 0.991875 7 H s 39 -0.992246 9 H s + 9 0.940373 1 C pz 33 -0.940375 6 C pz + 5 0.243729 1 C pz 29 -0.243726 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354605D-01 + MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.052050 4 H s 37 -1.052050 8 H s + 8 -0.881440 1 C py 32 0.858598 6 C py + 50 -0.748882 11 H s 52 0.748883 12 H s + 46 -0.634504 10 C px 20 -0.491806 3 H s + 24 -0.491218 5 H s 35 0.492258 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.484713D-01 + MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837244 2 C s 6 -1.078624 1 C s + 30 -1.078624 6 C s 7 -1.022470 1 C px + 31 0.989256 6 C px 17 -0.709716 2 C py + 45 -0.702431 10 C s 32 -0.453607 6 C py + 8 -0.376060 1 C py 47 0.363865 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.447343D-01 + MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.336450 2 C px 46 -1.471682 10 C px + 6 1.121770 1 C s 30 -1.121770 6 C s + 50 -1.105533 11 H s 52 1.105533 12 H s + 32 -0.997830 6 C py 7 0.981951 1 C px + 8 0.925110 1 C py 31 0.905054 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.363893D-01 + MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.065903 2 C py 47 2.878332 10 C py + 45 -2.848945 10 C s 15 2.338572 2 C s + 31 -0.876421 6 C px 7 0.842947 1 C px + 22 0.642759 4 H s 37 0.642759 8 H s + 8 -0.451511 1 C py 50 -0.432784 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.484032D-01 + MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.561276 6 C px 7 0.528100 1 C px + 27 0.458378 6 C px 3 -0.435851 1 C px + 8 -0.435498 1 C py 32 -0.393517 6 C py + 21 0.361271 4 H s 36 0.361271 8 H s + 43 -0.347769 10 C py 4 0.298672 1 C py + + + center of mass + -------------- + x = 0.00180087 y = 0.04502249 z = 0.00066008 + + moments of inertia (a.u.) + ------------------ + 201.196423322045 0.342063825592 19.037135197264 + 0.342063825592 216.739320386373 -3.315896106285 + 19.037135197264 -3.315896106285 391.522915830328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.007890 -0.003945 -0.003945 0.000000 + 1 0 1 0 -0.197198 -0.098599 -0.098599 -0.000000 + 1 0 0 1 -0.002914 -0.001457 -0.001457 -0.000000 + + 2 2 0 0 -18.856011 -76.172992 -76.172992 133.489973 + 2 1 1 0 -0.006489 0.150941 0.150941 -0.308371 + 2 1 0 1 -0.201907 5.955286 5.955286 -12.112479 + 2 0 2 0 -19.092299 -70.214264 -70.214264 121.336229 + 2 0 1 1 0.034132 -1.021121 -1.021121 2.076375 + 2 0 0 2 -20.874039 -16.642309 -16.642309 12.410579 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.457175 -1.199506 0.220930 -0.000038 0.000049 0.000004 + 2 C 0.009778 0.244424 0.003594 -0.000000 -0.000007 -0.000001 + 3 H -2.749358 -2.391548 -1.452883 0.000013 -0.000015 0.000010 + 4 H -4.068302 0.082635 0.405727 0.000004 -0.000009 0.000001 + 5 H -2.418913 -2.455680 1.872750 0.000013 -0.000018 -0.000016 + 6 C 2.353812 -1.384911 -0.258694 0.000042 0.000046 -0.000001 + 7 H 2.547457 -2.645466 1.378826 -0.000015 -0.000015 -0.000011 + 8 H 4.062470 -0.230675 -0.407001 -0.000004 -0.000008 -0.000000 + 9 H 2.217678 -2.584608 -1.946935 -0.000013 -0.000016 0.000014 + 10 C 0.110544 2.763990 0.040386 -0.000000 0.000001 -0.000001 + 11 H -1.582420 3.907580 0.229291 -0.000011 -0.000004 0.000001 + 12 H 1.889630 3.773778 -0.117073 0.000011 -0.000005 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 1 + neb: final energy -156.37324321739513 + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 68.3 + Time prior to 1st pass: 68.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.930D+05 #integrals = 8.783D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3385023855 -2.77D+02 7.56D-03 9.66D-02 69.0 + d= 0,ls=0.0,diis 2 -156.3570540156 -1.86D-02 2.51D-03 7.99D-03 69.3 + d= 0,ls=0.0,diis 3 -156.3573993261 -3.45D-04 1.06D-03 6.24D-03 69.6 + d= 0,ls=0.0,diis 4 -156.3581767657 -7.77D-04 1.08D-04 2.11D-05 69.9 + d= 0,ls=0.0,diis 5 -156.3581794937 -2.73D-06 4.83D-05 7.03D-06 70.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3581802061 -7.12D-07 2.27D-05 1.66D-06 70.5 + d= 0,ls=0.0,diis 7 -156.3581804356 -2.29D-07 7.26D-06 4.54D-08 70.8 + + + Total DFT energy = -156.358180435563 + One electron energy = -446.645192832467 + Coulomb energy = 194.599954445581 + Exchange-Corr. energy = -24.609506136075 + Nuclear repulsion energy = 120.296564087397 + + Numeric. integr. density = 32.000018240290 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009559D+01 + MO Center= 7.5D-02, 1.4D+00, -5.9D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985258 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.109851D-01 + MO Center= 8.9D-02, -1.4D-02, -1.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333960 2 C s 30 0.260619 6 C s + 6 0.219130 1 C s 45 0.185322 10 C s + 11 0.171042 2 C s 10 -0.163251 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.940693D-01 + MO Center= -2.9D-01, -6.0D-01, 4.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509514 1 C s 30 -0.415730 6 C s + 1 -0.165987 1 C s 2 0.156548 1 C s + 12 -0.151114 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.767409D-01 + MO Center= 1.4D-01, 4.4D-01, -1.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.419408 10 C s 30 -0.322666 6 C s + 6 -0.225893 1 C s 13 0.202213 2 C py + 41 0.177098 10 C s 40 -0.168534 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.187463D-01 + MO Center= 1.2D-01, 3.6D-01, 2.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467711 2 C s 45 -0.267625 10 C s + 30 -0.221319 6 C s 43 -0.204256 10 C py + 6 -0.181342 1 C s 27 -0.158744 6 C px + 3 0.150917 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.538046D-01 + MO Center= 2.6D-01, -1.3D-01, 4.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.202581 10 C px 29 0.188529 6 C pz + 34 0.171524 7 H s 12 -0.164578 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.470644D-01 + MO Center= 7.7D-02, 2.3D-01, 5.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.234922 2 C py 43 -0.234852 10 C py + 27 0.198998 6 C px 3 -0.178492 1 C px + 17 0.165257 2 C py 45 -0.150655 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.378796D-01 + MO Center= 2.5D-04, -2.3D-01, -2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.209244 6 C pz 5 0.183587 1 C pz + 42 0.183657 10 C px 33 0.154922 6 C pz + 38 -0.152674 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.934183D-01 + MO Center= -4.8D-01, -8.3D-01, -2.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.309555 1 C pz 9 0.244579 1 C pz + 29 -0.215143 6 C pz 19 -0.204126 3 H s + 20 -0.185823 3 H s 33 -0.180487 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.696161D-01 + MO Center= -5.9D-01, -1.4D-01, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264816 1 C py 8 0.211581 1 C py + 21 0.211160 4 H s 22 0.199927 4 H s + 27 -0.172096 6 C px 42 0.167050 10 C px + 3 -0.153181 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.512128D-01 + MO Center= 5.1D-01, -3.2D-01, -2.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.238669 6 C py 13 0.234671 2 C py + 43 -0.203158 10 C py 32 -0.197143 6 C py + 37 -0.185598 8 H s 36 -0.176652 8 H s + 3 -0.166754 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.340052D-01 + MO Center= 1.6D-01, 3.0D-01, -3.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.271053 2 C px 28 0.207214 6 C py + 42 -0.199689 10 C px 16 0.193628 2 C px + 3 -0.185916 1 C px 27 -0.179043 6 C px + 50 0.179702 11 H s 46 -0.167633 10 C px + 49 0.163888 11 H s 32 0.158598 6 C py + + Vector 16 Occ=2.000000D+00 E=-2.360505D-01 + MO Center= 6.6D-02, 6.1D-01, -7.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.378199 10 C pz 44 0.347808 10 C pz + 18 0.315083 2 C pz 14 0.303683 2 C pz + 39 0.154655 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.019781D-02 + MO Center= 6.5D-03, 5.4D-01, -6.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.643596 2 C pz 48 -0.638894 10 C pz + 14 0.381745 2 C pz 44 -0.334362 10 C pz + 20 0.318319 3 H s 39 0.261737 9 H s + 35 -0.241853 7 H s 24 -0.226302 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.136337D-01 + MO Center= 2.7D-01, -6.9D-01, -2.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.305087 6 C s 6 1.079404 1 C s + 39 -0.926357 9 H s 35 -0.655640 7 H s + 20 -0.633968 3 H s 24 -0.607877 5 H s + 45 0.538767 10 C s 37 -0.502898 8 H s + 22 -0.474329 4 H s 52 -0.412386 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.473838D-01 + MO Center= 3.5D-01, -1.4D-02, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.941634 8 H s 22 0.920302 4 H s + 39 -0.758510 9 H s 32 -0.671688 6 C py + 52 0.586729 12 H s 47 -0.512126 10 C py + 6 -0.506561 1 C s 8 -0.498904 1 C py + 31 -0.488485 6 C px 45 -0.469794 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.698394D-01 + MO Center= -2.8D-01, 6.9D-01, 1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.028590 11 H s 52 -0.882147 12 H s + 46 0.831512 10 C px 22 0.749415 4 H s + 7 0.697352 1 C px 24 -0.554818 5 H s + 37 -0.491087 8 H s 31 0.459211 6 C px + 6 0.383975 1 C s 16 0.337379 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.803182D-01 + MO Center= -2.3D-01, -9.6D-01, 4.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.632308 1 C s 24 -1.244068 5 H s + 30 -1.126793 6 C s 39 0.867408 9 H s + 37 0.773516 8 H s 20 -0.759972 3 H s + 33 0.527409 6 C pz 8 -0.516630 1 C py + 22 -0.356812 4 H s 9 0.241570 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.892493D-01 + MO Center= 1.9D-01, -7.8D-01, 1.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.339322 7 H s 33 -0.992519 6 C pz + 6 0.955458 1 C s 20 -0.821613 3 H s + 22 -0.636721 4 H s 39 -0.606584 9 H s + 45 -0.599849 10 C s 9 -0.578460 1 C pz + 30 -0.554162 6 C s 18 0.435244 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.983273D-01 + MO Center= 4.7D-01, 1.0D+00, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.775848 10 C s 30 -1.157682 6 C s + 52 -1.111465 12 H s 50 -1.017169 11 H s + 37 0.787557 8 H s 35 0.612229 7 H s + 6 -0.551752 1 C s 17 -0.468261 2 C py + 22 0.427897 4 H s 47 0.381149 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.087056D-01 + MO Center= -7.7D-01, -1.1D+00, -1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.400462 3 H s 9 1.194679 1 C pz + 24 -0.968364 5 H s 35 0.663283 7 H s + 39 -0.610228 9 H s 33 -0.567666 6 C pz + 22 -0.456134 4 H s 15 0.440450 2 C s + 30 -0.424219 6 C s 5 0.309744 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.367364D-01 + MO Center= -9.3D-02, 2.3D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.084961 4 H s 37 -0.965735 8 H s + 8 -0.883684 1 C py 50 -0.835328 11 H s + 32 0.807501 6 C py 35 0.740472 7 H s + 52 0.717208 12 H s 46 -0.644353 10 C px + 24 -0.627430 5 H s 30 0.508033 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.588580D-01 + MO Center= -1.3D-01, -3.5D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.932545 2 C s 30 -1.106434 6 C s + 6 -1.062098 1 C s 7 -1.060902 1 C px + 31 1.054846 6 C px 45 -0.767722 10 C s + 17 -0.662754 2 C py 8 -0.491755 1 C py + 47 0.383547 10 C py 50 0.363681 11 H s + + Vector 27 Occ=0.000000D+00 E= 3.483315D-01 + MO Center= 2.1D-01, 1.2D-01, -1.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.448767 2 C px 30 -1.468586 6 C s + 46 -1.469588 10 C px 6 1.131479 1 C s + 52 1.100131 12 H s 50 -1.094014 11 H s + 31 1.068242 6 C px 32 -1.038275 6 C py + 7 0.963334 1 C px 8 0.856525 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.400860D-01 + MO Center= 8.4D-02, 1.1D+00, -4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.131209 2 C py 47 2.889408 10 C py + 45 -2.871743 10 C s 15 2.267903 2 C s + 31 -0.995201 6 C px 7 0.816911 1 C px + 37 0.695736 8 H s 22 0.644697 4 H s + 30 0.509181 6 C s 8 -0.502129 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.463516D-01 + MO Center= -4.5D-02, -6.4D-01, 3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.654529 6 C px 7 -0.547103 1 C px + 8 0.479303 1 C py 27 -0.479454 6 C px + 3 0.448063 1 C px 21 -0.369244 4 H s + 15 0.364818 2 C s 36 -0.346312 8 H s + 32 0.304237 6 C py 4 -0.301462 1 C py + + + center of mass + -------------- + x = 0.02062032 y = 0.01148679 z = 0.01088256 + + moments of inertia (a.u.) + ------------------ + 194.787891462475 -3.955143960010 14.048036470961 + -3.955143960010 214.194364723193 6.646528497211 + 14.048036470961 6.646528497211 382.077345397937 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.019119 -0.249518 -0.249518 0.479917 + 1 0 1 0 -0.198426 0.328386 0.328386 -0.855199 + 1 0 0 1 0.018073 -0.121306 -0.121306 0.260685 + + 2 2 0 0 -18.899263 -75.101847 -75.101847 131.304430 + 2 1 1 0 0.197823 -1.362703 -1.362703 2.923230 + 2 1 0 1 -0.042534 4.555329 4.555329 -9.153192 + 2 0 2 0 -19.596160 -68.092327 -68.092327 116.588493 + 2 0 1 1 -0.152951 1.863663 1.863663 -3.880277 + 2 0 0 2 -20.623182 -16.760563 -16.760563 12.897944 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.431381 -1.245284 0.235787 -0.003383 -0.002312 -0.002998 + 2 C 0.044417 0.182201 0.026757 0.016030 -0.024736 -0.021448 + 3 H -2.771193 -2.352977 -1.464632 0.000604 0.003841 0.005534 + 4 H -4.016636 0.034865 0.501026 0.002835 -0.003384 0.000091 + 5 H -2.386137 -2.558645 1.824056 -0.000517 0.003048 -0.003636 + 6 C 2.358386 -1.375984 -0.093420 0.002645 0.001497 0.043203 + 7 H 2.523000 -2.692772 1.482946 0.002050 0.010646 0.008660 + 8 H 4.080315 -0.246028 -0.232949 0.000298 -0.002176 -0.002369 + 9 H 1.947288 -2.097853 -2.090387 -0.024457 0.021413 -0.025193 + 10 C 0.141521 2.692024 -0.110771 -0.001071 -0.005228 -0.007759 + 11 H -1.508719 3.861657 0.147279 0.005303 -0.002301 0.005980 + 12 H 1.934341 3.678810 -0.256773 -0.000336 -0.000307 -0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.35818043556316 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 71.4 + Time prior to 1st pass: 71.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.838D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1160639206 -2.77D+02 3.19D-02 4.85D-01 72.0 + d= 0,ls=0.0,diis 2 -156.2783156553 -1.62D-01 1.41D-02 2.14D-01 72.3 + d= 0,ls=0.0,diis 3 -156.2890597273 -1.07D-02 5.73D-03 1.62D-01 72.6 + d= 0,ls=0.0,diis 4 -156.3109868914 -2.19D-02 1.10D-03 2.38D-03 72.9 + d= 0,ls=0.0,diis 5 -156.3113004900 -3.14D-04 3.68D-04 2.73D-04 73.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3113357801 -3.53D-05 8.53D-05 1.53D-05 73.5 + d= 0,ls=0.0,diis 7 -156.3113381508 -2.37D-06 4.51D-05 1.26D-06 73.8 + d= 0,ls=0.0,diis 8 -156.3113379906 1.60D-07 2.49D-05 2.53D-06 74.1 + d= 0,ls=0.0,diis 9 -156.3113383284 -3.38D-07 3.66D-06 6.03D-08 74.4 + + + Total DFT energy = -156.311338328359 + One electron energy = -448.011240530574 + Coulomb energy = 195.265558242274 + Exchange-Corr. energy = -24.597925693893 + Nuclear repulsion energy = 121.032269653834 + + Numeric. integr. density = 31.999983185116 + + Total iterative time = 3.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008698D+01 + MO Center= 9.1D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985405 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.219925D-01 + MO Center= 1.7D-01, -8.0D-02, -1.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.354605 2 C s 30 0.263132 6 C s + 6 0.197613 1 C s 11 0.169449 2 C s + 10 -0.166122 2 C s 45 0.162700 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.983992D-01 + MO Center= -4.7D-01, -5.9D-01, 8.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537190 1 C s 30 -0.364439 6 C s + 1 -0.175790 1 C s 2 0.166010 1 C s + 12 -0.158043 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.730486D-01 + MO Center= 2.2D-01, 4.9D-01, -1.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.422672 10 C s 30 -0.331989 6 C s + 13 0.207952 2 C py 41 0.179497 10 C s + 6 -0.173244 1 C s 40 -0.171961 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.226524D-01 + MO Center= 3.3D-01, 1.1D-01, 7.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459848 2 C s 30 -0.262502 6 C s + 45 -0.252533 10 C s 27 -0.184488 6 C px + 6 -0.175607 1 C s 43 -0.171290 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.666960D-01 + MO Center= 3.2D-01, -3.8D-01, 3.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.213795 6 C pz 34 0.175654 7 H s + 33 0.160725 6 C pz 12 -0.156135 2 C px + 28 -0.155546 6 C py 42 -0.153441 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.500722D-01 + MO Center= 1.1D-01, 2.9D-01, 1.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.241104 10 C py 13 0.228667 2 C py + 27 0.203606 6 C px 45 -0.181329 10 C s + 17 0.169206 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.318277D-01 + MO Center= -3.2D-01, -8.4D-02, 2.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.224938 1 C pz 42 0.194420 10 C px + 9 0.165884 1 C pz 23 0.165808 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.949591D-01 + MO Center= -4.6D-01, -4.7D-01, -7.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.268492 1 C pz 9 0.213034 1 C pz + 19 -0.200434 3 H s 29 -0.189825 6 C pz + 20 -0.181599 3 H s 33 -0.168421 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.716853D-01 + MO Center= -5.2D-01, -2.5D-01, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.238944 1 C py 21 0.212887 4 H s + 22 0.200948 4 H s 8 0.192893 1 C py + 27 -0.192499 6 C px 3 -0.190126 1 C px + 7 -0.156177 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.469495D-01 + MO Center= 1.5D-01, 5.3D-02, 1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.219500 1 C px 12 -0.193051 2 C px + 13 -0.182052 2 C py 52 0.177008 12 H s + 4 0.169504 1 C py 37 0.169833 8 H s + 7 0.167169 1 C px 42 0.161451 10 C px + 27 0.151497 6 C px 51 0.150766 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.303462D-01 + MO Center= 4.1D-01, -4.5D-02, -8.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.273965 6 C py 32 0.212755 6 C py + 39 -0.188307 9 H s 12 0.187153 2 C px + 50 0.155757 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.174249D-01 + MO Center= 2.1D-01, 5.4D-01, -1.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.384555 10 C pz 44 0.345188 10 C pz + 18 0.300383 2 C pz 14 0.265114 2 C pz + 39 0.215507 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.206899D-02 + MO Center= 5.0D-03, 4.6D-01, -1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.669405 2 C pz 48 -0.617538 10 C pz + 14 0.384485 2 C pz 20 0.383656 3 H s + 39 0.365864 9 H s 44 -0.312261 10 C pz + 35 -0.208650 7 H s 24 -0.176414 5 H s + 45 0.165090 10 C s + + Vector 18 Occ=0.000000D+00 E= 7.120427D-02 + MO Center= 8.4D-01, -8.7D-01, -5.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.137963 9 H s 30 -0.999262 6 C s + 33 0.525060 6 C pz 35 0.483177 7 H s + 6 -0.420027 1 C s 32 0.420599 6 C py + 20 0.313420 3 H s 24 0.302320 5 H s + 45 -0.256391 10 C s 29 0.213936 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.362151D-01 + MO Center= 1.1D-01, 1.6D-01, 6.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252608 1 C s 37 -1.017095 8 H s + 22 -0.947584 4 H s 52 -0.670701 12 H s + 45 0.583676 10 C s 30 0.576579 6 C s + 31 0.561045 6 C px 47 0.527878 10 C py + 50 -0.467974 11 H s 24 -0.463397 5 H s + + Vector 20 Occ=0.000000D+00 E= 1.701277D-01 + MO Center= 4.4D-01, -2.3D-01, 1.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.954198 7 H s 37 -0.870181 8 H s + 33 -0.718961 6 C pz 50 0.662245 11 H s + 24 0.647763 5 H s 52 -0.595803 12 H s + 46 0.554058 10 C px 6 -0.550135 1 C s + 7 0.479615 1 C px 32 0.481132 6 C py + + Vector 21 Occ=0.000000D+00 E= 1.722604D-01 + MO Center= -8.9D-01, -2.2D-01, 3.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.239551 5 H s 22 -0.872380 4 H s + 50 -0.771175 11 H s 8 0.716269 1 C py + 6 -0.681096 1 C s 7 -0.613498 1 C px + 46 -0.572869 10 C px 52 0.568037 12 H s + 39 -0.320723 9 H s 9 -0.316548 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.850194D-01 + MO Center= 2.6D-02, -8.6D-01, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.626743 1 C s 35 1.259185 7 H s + 30 -1.161427 6 C s 20 -0.998645 3 H s + 22 -0.672130 4 H s 33 -0.656541 6 C pz + 37 0.554794 8 H s 24 -0.436674 5 H s + 45 -0.390786 10 C s 31 -0.328962 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.019206D-01 + MO Center= 5.7D-01, 1.1D+00, 3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.824913 10 C s 30 -1.259701 6 C s + 52 -1.190182 12 H s 50 -1.040517 11 H s + 37 0.783357 8 H s 6 -0.566970 1 C s + 35 0.569405 7 H s 17 -0.508574 2 C py + 47 0.436134 10 C py 15 0.345569 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.102717D-01 + MO Center= -1.1D+00, -8.9D-01, -1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.489144 3 H s 9 1.268000 1 C pz + 24 -0.920814 5 H s 22 -0.717023 4 H s + 15 0.613897 2 C s 30 -0.514529 6 C s + 45 -0.470514 10 C s 35 0.372804 7 H s + 18 -0.355585 2 C pz 5 0.329595 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.412227D-01 + MO Center= -6.7D-02, 2.5D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.998810 4 H s 50 -0.913588 11 H s + 37 -0.905661 8 H s 8 -0.866126 1 C py + 35 0.852106 7 H s 32 0.780538 6 C py + 52 0.768891 12 H s 46 -0.704366 10 C px + 24 -0.687785 5 H s 6 -0.563127 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.643275D-01 + MO Center= -3.1D-01, -2.7D-01, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.937257 2 C s 7 -1.132494 1 C px + 6 -1.125313 1 C s 31 1.002980 6 C px + 30 -0.984745 6 C s 45 -0.773606 10 C s + 17 -0.642906 2 C py 50 0.576782 11 H s + 8 -0.505540 1 C py 46 0.390506 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.565727D-01 + MO Center= 3.9D-01, 2.9D-02, -1.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.550554 2 C px 30 -1.747910 6 C s + 46 -1.408659 10 C px 31 1.239345 6 C px + 32 -1.183504 6 C py 6 1.087539 1 C s + 15 1.081082 2 C s 52 1.044361 12 H s + 50 -1.029882 11 H s 7 0.912204 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.392885D-01 + MO Center= 1.3D-01, 1.0D+00, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.136133 2 C py 45 -2.825745 10 C s + 47 2.823173 10 C py 15 2.098813 2 C s + 31 -1.123559 6 C px 7 0.775127 1 C px + 37 0.753749 8 H s 30 0.633930 6 C s + 22 0.628918 4 H s 8 -0.542376 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.442482D-01 + MO Center= -1.1D-01, -6.6D-01, 7.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.643502 6 C px 7 -0.539777 1 C px + 8 0.493082 1 C py 27 -0.494396 6 C px + 3 0.441974 1 C px 21 -0.383883 4 H s + 15 0.344953 2 C s 36 -0.311693 8 H s + 4 -0.309066 1 C py 43 0.287176 10 C py + + + center of mass + -------------- + x = 0.03943977 y = -0.02204891 z = 0.02110504 + + moments of inertia (a.u.) + ------------------ + 190.467677775947 -7.898162596829 9.084530188855 + -7.898162596829 213.261735412246 16.446655380620 + 9.084530188855 16.446655380620 373.510335115143 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.018102 -0.488968 -0.488968 0.959835 + 1 0 1 0 -0.252834 0.728782 0.728782 -1.710397 + 1 0 0 1 0.063940 -0.228715 -0.228715 0.521370 + + 2 2 0 0 -18.903617 -74.114005 -74.114005 129.324394 + 2 1 1 0 0.308777 -2.744833 -2.744833 5.798442 + 2 1 0 1 0.152293 3.158903 3.158903 -6.165514 + 2 0 2 0 -20.110879 -66.308078 -66.308078 112.505277 + 2 0 1 1 -0.376298 4.729306 4.729306 -9.834909 + 2 0 0 2 -20.578493 -17.386975 -17.386975 14.195457 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.405587 -1.291062 0.250645 -0.004935 -0.003743 -0.005805 + 2 C 0.079056 0.119979 0.049920 0.036194 -0.050525 -0.037643 + 3 H -2.793028 -2.314406 -1.476381 0.001294 0.006257 0.009719 + 4 H -3.964970 -0.012906 0.596325 0.004712 -0.006012 -0.000323 + 5 H -2.353360 -2.661610 1.775361 -0.000869 0.005645 -0.006199 + 6 C 2.362959 -1.367058 0.071853 -0.001805 0.001910 0.080749 + 7 H 2.498543 -2.740078 1.587067 0.003607 0.018405 0.013813 + 8 H 4.098159 -0.261382 -0.058896 0.001454 -0.002944 -0.003478 + 9 H 1.676897 -1.611098 -2.233839 -0.047561 0.042851 -0.047293 + 10 C 0.172499 2.620058 -0.261928 -0.001237 -0.007884 -0.014466 + 11 H -1.435018 3.815734 0.065267 0.009802 -0.003328 0.011031 + 12 H 1.979051 3.583841 -0.396474 -0.000655 -0.000630 -0.000105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.31133832835903 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 75.1 + Time prior to 1st pass: 75.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.959D+05 #integrals = 8.876D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -155.8312245024 -2.77D+02 5.43D-02 7.50D-01 75.7 + d= 0,ls=0.0,diis 2 -156.2327295104 -4.02D-01 7.23D-03 6.91D-02 76.0 + d= 0,ls=0.0,diis 3 -156.2352400678 -2.51D-03 4.80D-03 5.78D-02 76.3 + d= 0,ls=0.0,diis 4 -156.2435197764 -8.28D-03 8.97D-04 2.42D-03 76.6 + d= 0,ls=0.0,diis 5 -156.2438204587 -3.01D-04 4.40D-04 3.63D-04 76.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2438652215 -4.48D-05 1.64D-04 6.11D-05 77.2 + d= 0,ls=0.0,diis 7 -156.2438736477 -8.43D-06 1.18D-04 7.51D-06 77.5 + d= 0,ls=0.0,diis 8 -156.2438721677 1.48D-06 7.44D-05 1.88D-05 77.8 + d= 0,ls=0.0,diis 9 -156.2438746436 -2.48D-06 1.25D-05 4.06D-07 78.1 + d= 0,ls=0.0,diis 10 -156.2438747012 -5.76D-08 3.29D-06 1.95D-08 78.4 + + + Total DFT energy = -156.243874701153 + One electron energy = -448.773589952493 + Coulomb energy = 195.629784520080 + Exchange-Corr. energy = -24.578962551971 + Nuclear repulsion energy = 121.478893283230 + + Numeric. integr. density = 32.000021580592 + + Total iterative time = 3.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007514D+01 + MO Center= 1.1D-01, 1.3D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985501 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.330457D-01 + MO Center= 2.2D-01, -1.3D-01, -1.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.395849 2 C s 30 0.241516 6 C s + 6 0.183372 1 C s 10 -0.170490 2 C s + 11 0.167853 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.025745D-01 + MO Center= -5.8D-01, -6.0D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548223 1 C s 30 -0.319791 6 C s + 1 -0.181312 1 C s 2 0.171901 1 C s + 12 -0.163510 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.675324D-01 + MO Center= 2.9D-01, 4.6D-01, 2.9D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.417080 10 C s 30 -0.341198 6 C s + 13 0.210493 2 C py 41 0.177057 10 C s + 40 -0.171262 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.306074D-01 + MO Center= 5.1D-01, -6.4D-02, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451315 2 C s 30 -0.292293 6 C s + 45 -0.261273 10 C s 27 -0.196319 6 C px + 6 -0.167203 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.745648D-01 + MO Center= 2.2D-01, -3.9D-01, 4.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.182903 6 C pz 28 0.172694 6 C py + 12 0.163535 2 C px 34 -0.158154 7 H s + 3 -0.153692 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.503143D-01 + MO Center= 8.2D-02, 2.9D-01, 2.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.227138 10 C py 13 -0.204812 2 C py + 27 -0.201537 6 C px 45 0.200893 10 C s + 4 -0.190275 1 C py 17 -0.154579 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.302291D-01 + MO Center= -5.6D-01, -3.8D-01, 4.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285715 1 C pz 9 0.213990 1 C pz + 23 0.162148 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.874798D-01 + MO Center= -2.9D-01, 3.8D-04, -8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.204598 10 C py 13 -0.180235 2 C py + 29 -0.176161 6 C pz 5 0.171650 1 C pz + 4 0.163476 1 C py 33 -0.160664 6 C pz + 19 -0.158029 3 H s 50 0.152130 11 H s + 49 0.150659 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.744026D-01 + MO Center= -3.8D-01, -3.8D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.227553 1 C px 27 0.214130 6 C px + 21 -0.202097 4 H s 4 -0.195306 1 C py + 22 -0.189983 4 H s 7 0.182518 1 C px + 8 -0.160267 1 C py 36 0.155301 8 H s + 37 0.154376 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.458038D-01 + MO Center= 5.1D-02, 3.4D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.220398 10 C px 52 0.208959 12 H s + 3 0.198028 1 C px 12 -0.184629 2 C px + 51 0.184061 12 H s 4 0.178316 1 C py + 46 0.176349 10 C px 13 -0.161492 2 C py + 7 0.151296 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.366806D-01 + MO Center= 3.0D-01, -1.5D-01, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.255450 6 C py 39 -0.210396 9 H s + 32 0.196335 6 C py 14 0.185631 2 C pz + 18 0.161568 2 C pz 5 -0.153337 1 C pz + + Vector 16 Occ=2.000000D+00 E=-1.865127D-01 + MO Center= 3.6D-01, 4.6D-01, -2.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.412308 10 C pz 44 0.348232 10 C pz + 18 0.268640 2 C pz 39 0.257351 9 H s + 33 -0.246200 6 C pz 14 0.203122 2 C pz + 29 -0.178935 6 C pz 32 -0.160679 6 C py + + Vector 17 Occ=0.000000D+00 E=-6.915639D-04 + MO Center= 8.9D-01, -7.0D-01, -7.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.999703 9 H s 30 -0.595838 6 C s + 33 0.506237 6 C pz 32 0.289396 6 C py + 29 0.276930 6 C pz 35 0.236693 7 H s + 38 0.233595 9 H s 20 0.184888 3 H s + 6 -0.182687 1 C s 28 0.152104 6 C py + + Vector 18 Occ=0.000000D+00 E= 4.149903D-02 + MO Center= 4.5D-02, 3.7D-01, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.706438 2 C pz 48 -0.576521 10 C pz + 20 0.394880 3 H s 14 0.384422 2 C pz + 39 0.315489 9 H s 30 0.285262 6 C s + 44 -0.286597 10 C pz 45 0.256347 10 C s + 35 -0.248223 7 H s 15 -0.168167 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.333786D-01 + MO Center= 8.5D-02, -7.6D-02, 1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.395787 1 C s 37 -0.986861 8 H s + 22 -0.859326 4 H s 30 0.797628 6 C s + 24 -0.683171 5 H s 52 -0.639245 12 H s + 31 0.567642 6 C px 45 0.525838 10 C s + 47 0.489541 10 C py 20 -0.484588 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.637904D-01 + MO Center= 4.8D-01, -8.0D-01, 4.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.192034 7 H s 24 0.890359 5 H s + 37 -0.854674 8 H s 8 0.720412 1 C py + 32 0.686201 6 C py 33 -0.687507 6 C pz + 20 0.348536 3 H s 52 -0.341969 12 H s + 50 0.294060 11 H s 39 -0.282225 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.735590D-01 + MO Center= -8.7D-01, 2.5D-01, 2.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.094840 4 H s 24 -0.897423 5 H s + 50 0.901033 11 H s 7 0.819882 1 C px + 46 0.679597 10 C px 52 -0.681250 12 H s + 8 -0.542330 1 C py 31 0.308516 6 C px + 9 0.270477 1 C pz 37 -0.271123 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.834717D-01 + MO Center= -7.2D-03, -9.0D-01, 2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.771932 1 C s 30 -1.310811 6 C s + 35 1.116692 7 H s 20 -0.987559 3 H s + 37 0.723244 8 H s 24 -0.717979 5 H s + 22 -0.596814 4 H s 33 -0.506518 6 C pz + 31 -0.335652 6 C px 16 0.314841 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.058296D-01 + MO Center= 4.0D-01, 7.6D-01, -7.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.625998 10 C s 30 -1.313422 6 C s + 52 -1.108162 12 H s 50 -0.978725 11 H s + 37 0.720402 8 H s 20 0.712204 3 H s + 6 -0.637264 1 C s 15 0.633795 2 C s + 35 0.578308 7 H s 17 -0.544500 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.117710D-01 + MO Center= -1.0D+00, -4.1D-01, -1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.387824 3 H s 9 1.209691 1 C pz + 45 -1.072354 10 C s 24 -0.842828 5 H s + 22 -0.813757 4 H s 52 0.603105 12 H s + 15 0.586952 2 C s 50 0.503792 11 H s + 18 -0.398096 2 C pz 5 0.313482 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.463436D-01 + MO Center= 3.9D-02, 2.7D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.930572 11 H s 35 -0.909275 7 H s + 37 0.899239 8 H s 22 -0.894399 4 H s + 8 0.871392 1 C py 52 -0.844382 12 H s + 32 -0.755976 6 C py 46 0.748187 10 C px + 24 0.665266 5 H s 6 0.609886 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.654171D-01 + MO Center= -4.0D-01, -1.4D-01, 1.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.875583 2 C s 7 -1.159863 1 C px + 6 -1.148980 1 C s 31 0.920684 6 C px + 30 -0.896881 6 C s 45 -0.788263 10 C s + 50 0.787853 11 H s 17 -0.600879 2 C py + 46 0.579413 10 C px 8 -0.449528 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.667639D-01 + MO Center= 5.2D-01, -3.5D-02, 3.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.636451 2 C px 30 -1.908942 6 C s + 15 1.653112 2 C s 32 -1.356470 6 C py + 31 1.321986 6 C px 46 -1.315802 10 C px + 6 1.018244 1 C s 50 -0.946115 11 H s + 52 0.945561 12 H s 7 0.888594 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.356087D-01 + MO Center= 1.9D-01, 9.0D-01, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086855 2 C py 45 -2.671374 10 C s + 47 2.654465 10 C py 15 1.722898 2 C s + 31 -1.330086 6 C px 30 0.875700 6 C s + 37 0.805961 8 H s 7 0.707977 1 C px + 18 -0.599782 2 C pz 22 0.598551 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.437017D-01 + MO Center= -1.9D-01, -6.0D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.565355 6 C px 7 0.530944 1 C px + 27 0.498674 6 C px 8 -0.472728 1 C py + 3 -0.423143 1 C px 21 0.396317 4 H s + 4 0.322014 1 C py 43 -0.304761 10 C py + 23 -0.286824 5 H s 36 0.275239 8 H s + + + center of mass + -------------- + x = 0.05915470 y = -0.05632508 z = 0.03078457 + + moments of inertia (a.u.) + ------------------ + 188.311780016062 -11.404749917701 3.930131691389 + -11.404749917701 214.146935613357 26.165523445375 + 3.930131691389 26.165523445375 366.053305929145 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.009109 -0.735848 -0.735848 1.462588 + 1 0 1 0 -0.377062 1.103708 1.103708 -2.584478 + 1 0 0 1 0.093422 -0.337393 -0.337393 0.768209 + + 2 2 0 0 -18.899580 -73.273099 -73.273099 127.646618 + 2 1 1 0 0.352630 -3.957715 -3.957715 8.268060 + 2 1 0 1 0.220187 1.629914 1.629914 -3.039641 + 2 0 2 0 -20.637752 -64.877465 -64.877465 109.117178 + 2 0 1 1 -0.394580 7.709726 7.709726 -15.814032 + 2 0 0 2 -20.530482 -18.423415 -18.423415 16.316348 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.380347 -1.336445 0.264398 -0.004336 -0.004172 -0.007988 + 2 C 0.116696 0.053579 0.065242 0.053217 -0.066247 -0.028724 + 3 H -2.814907 -2.276655 -1.487366 0.002264 0.007545 0.012247 + 4 H -3.913830 -0.059700 0.689430 0.005504 -0.007855 -0.001091 + 5 H -2.321291 -2.761837 1.727425 -0.001160 0.007573 -0.007836 + 6 C 2.370011 -1.358855 0.243570 -0.025103 0.008643 0.075674 + 7 H 2.475453 -2.786424 1.693264 0.003590 0.022775 0.013411 + 8 H 4.116311 -0.276851 0.111055 0.002400 -0.002361 -0.002836 + 9 H 1.403543 -1.126731 -2.378063 -0.049500 0.052048 -0.045831 + 10 C 0.203116 2.548822 -0.413353 0.001438 -0.014129 -0.020774 + 11 H -1.362301 3.770067 -0.013930 0.012618 -0.002919 0.013418 + 12 H 2.022747 3.491041 -0.532753 -0.000932 -0.000902 0.000331 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.24387470115337 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 79.0 + Time prior to 1st pass: 79.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.963D+05 #integrals = 8.917D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -155.8138265647 -2.77D+02 3.99D-02 1.08D+00 79.6 + d= 0,ls=0.0,diis 2 -156.1448062498 -3.31D-01 2.78D-02 1.13D-01 79.9 + d= 0,ls=0.0,diis 3 -156.0568973486 8.79D-02 1.46D-02 7.92D-01 80.2 + d= 0,ls=0.0,diis 4 -156.1812242751 -1.24D-01 3.77D-03 1.63D-02 80.5 + d= 0,ls=0.0,diis 5 -156.1827759428 -1.55D-03 1.98D-03 1.22D-02 80.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1848344707 -2.06D-03 1.14D-03 7.72D-04 81.0 + d= 0,ls=0.0,diis 7 -156.1849955966 -1.61D-04 5.85D-04 7.92D-05 81.3 + d= 0,ls=0.0,diis 8 -156.1849205616 7.50D-05 4.67D-04 5.59D-04 81.6 + d= 0,ls=0.0,diis 9 -156.1850071579 -8.66D-05 5.33D-05 1.27D-05 81.9 + d= 0,ls=0.0,diis 10 -156.1850087852 -1.63D-06 2.04D-05 1.08D-07 82.2 + d= 0,ls=0.0,diis 11 -156.1850088009 -1.57D-08 9.13D-06 1.65D-07 82.5 + + + Total DFT energy = -156.185008800871 + One electron energy = -449.087871177670 + Coulomb energy = 195.788001594382 + Exchange-Corr. energy = -24.570214481128 + Nuclear repulsion energy = 121.685075263545 + + Numeric. integr. density = 31.999991865569 + + Total iterative time = 3.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007181D+01 + MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985579 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.418993D-01 + MO Center= 1.7D-01, -1.1D-01, -2.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450571 2 C s 6 0.188787 1 C s + 30 0.180013 6 C s 10 -0.177384 2 C s + 11 0.170789 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.064475D-01 + MO Center= -6.8D-01, -5.7D-01, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558807 1 C s 30 -0.240766 6 C s + 1 -0.185403 1 C s 2 0.176319 1 C s + 12 -0.165684 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.637586D-01 + MO Center= 4.2D-01, 3.3D-01, 3.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.399246 10 C s 30 0.377072 6 C s + 13 -0.212314 2 C py 41 -0.164672 10 C s + 40 0.161659 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.311036D-01 + MO Center= 4.6D-01, -5.4D-03, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475609 2 C s 30 -0.314889 6 C s + 45 -0.293785 10 C s 27 -0.173245 6 C px + 6 -0.165666 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.768797D-01 + MO Center= 3.9D-03, -3.2D-01, 2.7D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173435 2 C px 3 0.165778 1 C px + 16 -0.159309 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.501084D-01 + MO Center= 2.4D-02, 7.9D-02, 8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.211463 1 C py 27 0.203707 6 C px + 45 -0.191592 10 C s 43 -0.189883 10 C py + 13 0.181738 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.354225D-01 + MO Center= -5.8D-01, -4.2D-01, 4.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.283266 1 C pz 9 0.215779 1 C pz + 19 -0.157122 3 H s 28 0.154639 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.795280D-01 + MO Center= -6.9D-01, -2.2D-01, 1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.248921 1 C py 13 -0.209301 2 C py + 43 0.207477 10 C py 21 0.204168 4 H s + 8 0.202236 1 C py 22 0.198450 4 H s + 27 -0.174813 6 C px 3 -0.157881 1 C px + 23 -0.151275 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.696767D-01 + MO Center= 4.3D-01, -1.4D-01, 6.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.174345 6 C pz 36 -0.165576 8 H s + 42 0.163391 10 C px 27 -0.157677 6 C px + 37 -0.156287 8 H s 33 0.154036 6 C pz + 3 -0.150250 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.520351D-01 + MO Center= 1.6D-01, -3.0D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.239628 9 H s 28 0.236361 6 C py + 14 0.202292 2 C pz 5 -0.187437 1 C pz + 18 0.182556 2 C pz 32 0.180041 6 C py + 9 -0.160461 1 C pz 38 -0.150980 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.461761D-01 + MO Center= 7.2D-02, 6.2D-01, -8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.266833 10 C px 52 0.222833 12 H s + 46 0.213753 10 C px 51 0.202607 12 H s + 12 -0.193497 2 C px 3 0.188780 1 C px + 4 0.155810 1 C py + + Vector 16 Occ=2.000000D+00 E=-1.555026D-01 + MO Center= 5.6D-01, 3.7D-01, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.459618 10 C pz 33 -0.367933 6 C pz + 44 0.350374 10 C pz 29 -0.238992 6 C pz + 32 -0.214786 6 C py 28 -0.188160 6 C py + 39 0.176979 9 H s 18 0.162175 2 C pz + + Vector 17 Occ=0.000000D+00 E=-5.367398D-02 + MO Center= 7.2D-01, -4.0D-01, -7.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.899158 9 H s 33 0.378802 6 C pz + 30 -0.335451 6 C s 38 0.273317 9 H s + 29 0.261745 6 C pz 18 0.200619 2 C pz + 32 0.194086 6 C py 45 -0.178894 10 C s + 15 -0.162483 2 C s 20 0.161205 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.371038D-02 + MO Center= 1.3D-01, 1.8D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.742425 2 C pz 48 -0.482717 10 C pz + 20 0.411623 3 H s 14 0.387310 2 C pz + 39 0.375335 9 H s 30 0.310554 6 C s + 45 0.298100 10 C s 15 -0.271825 2 C s + 44 -0.241391 10 C pz 33 -0.234595 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.336876D-01 + MO Center= -2.3D-01, -2.9D-01, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.561871 1 C s 24 -0.871929 5 H s + 22 -0.863965 4 H s 37 -0.800664 8 H s + 30 0.713018 6 C s 52 -0.613412 12 H s + 20 -0.564128 3 H s 31 0.506445 6 C px + 45 0.502696 10 C s 35 -0.464013 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.646866D-01 + MO Center= 2.7D-01, -7.2D-01, 4.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.043176 7 H s 24 0.924229 5 H s + 37 -0.877158 8 H s 8 0.859351 1 C py + 32 0.666315 6 C py 22 -0.571259 4 H s + 33 -0.529981 6 C pz 15 -0.359901 2 C s + 52 -0.350171 12 H s 31 0.285807 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.718887D-01 + MO Center= -7.7D-01, 2.4D-01, 2.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.106591 4 H s 7 0.889050 1 C px + 50 0.851206 11 H s 24 -0.794825 5 H s + 52 -0.718131 12 H s 46 0.666440 10 C px + 8 -0.465994 1 C py 37 -0.356344 8 H s + 15 -0.328550 2 C s 31 0.308071 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.852731D-01 + MO Center= -8.0D-02, -7.3D-01, 4.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800981 1 C s 30 -1.169581 6 C s + 20 -1.119082 3 H s 35 0.974026 7 H s + 37 0.711721 8 H s 24 -0.594976 5 H s + 15 -0.513538 2 C s 22 -0.470293 4 H s + 45 -0.459670 10 C s 50 0.458375 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.068241D-01 + MO Center= -3.7D-01, -7.2D-01, -4.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.379074 6 C s 20 1.301187 3 H s + 9 1.090769 1 C pz 15 0.819989 2 C s + 35 0.701678 7 H s 24 -0.695324 5 H s + 37 0.688161 8 H s 22 -0.631963 4 H s + 45 0.453950 10 C s 52 -0.378040 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.126133D-01 + MO Center= -1.3D-03, 9.4D-01, -3.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.886010 10 C s 52 -1.152239 12 H s + 50 -1.048071 11 H s 30 -0.771303 6 C s + 9 -0.653358 1 C pz 20 -0.652885 3 H s + 22 0.578767 4 H s 24 0.518416 5 H s + 37 0.460990 8 H s 17 -0.402624 2 C py + + Vector 25 Occ=0.000000D+00 E= 2.517919D-01 + MO Center= 2.9D-01, 9.5D-02, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.062683 7 H s 37 -0.955834 8 H s + 15 0.904385 2 C s 8 -0.851183 1 C py + 50 -0.840704 11 H s 52 0.831542 12 H s + 22 0.775169 4 H s 32 0.774664 6 C py + 46 -0.702766 10 C px 24 -0.611526 5 H s + + Vector 26 Occ=0.000000D+00 E= 2.628507D-01 + MO Center= -4.6D-01, 5.8D-02, 1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.725648 2 C s 6 -1.151125 1 C s + 7 -1.147502 1 C px 50 0.972287 11 H s + 30 -0.803982 6 C s 46 0.789463 10 C px + 45 -0.774613 10 C s 31 0.761081 6 C px + 16 -0.518307 2 C px 52 -0.490569 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.738837D-01 + MO Center= 5.8D-01, 2.4D-02, 5.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.555692 2 C px 15 2.256272 2 C s + 30 -1.881059 6 C s 32 -1.483746 6 C py + 45 -1.222729 10 C s 31 1.158055 6 C px + 47 1.132022 10 C py 46 -1.121111 10 C px + 6 0.941157 1 C s 7 0.916699 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.291591D-01 + MO Center= 3.5D-01, 5.8D-01, -1.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.925242 2 C py 45 -2.284137 10 C s + 47 2.288362 10 C py 31 -1.720700 6 C px + 30 1.376228 6 C s 16 -0.997443 2 C px + 15 0.871028 2 C s 37 0.840710 8 H s + 18 -0.774664 2 C pz 52 -0.717096 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.460990D-01 + MO Center= -3.0D-01, -4.8D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.506694 1 C py 7 0.479607 1 C px + 27 0.473437 6 C px 31 -0.447594 6 C px + 21 0.400513 4 H s 4 0.367159 1 C py + 3 -0.361937 1 C px 23 -0.341655 5 H s + 43 -0.327669 10 C py 47 0.236971 10 C py + + + center of mass + -------------- + x = 0.07916811 y = -0.09084807 z = 0.04028310 + + moments of inertia (a.u.) + ------------------ + 188.315452343862 -14.527764734657 -1.280448450561 + -14.527764734657 216.766819923834 35.743002771696 + -1.280448450561 35.743002771696 359.551956494980 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.179361 -1.076157 -1.076157 1.972953 + 1 0 1 0 -0.409615 1.527619 1.527619 -3.464854 + 1 0 0 1 -0.012092 -0.511262 -0.511262 1.010432 + + 2 2 0 0 -19.346275 -72.779276 -72.779276 126.212278 + 2 1 1 0 0.749545 -4.805495 -4.805495 10.360534 + 2 1 0 1 -0.124054 -0.140661 -0.140661 0.157268 + 2 0 2 0 -21.211403 -63.806203 -63.806203 106.401004 + 2 0 1 1 -0.001915 10.897557 10.897557 -21.797029 + 2 0 0 2 -20.099141 -19.686067 -19.686067 19.272992 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.355291 -1.381696 0.277784 -0.000445 -0.003271 -0.009800 + 2 C 0.155337 -0.014213 0.077951 0.049804 -0.042162 0.018622 + 3 H -2.836802 -2.239177 -1.498097 0.003079 0.007069 0.012077 + 4 H -3.862866 -0.106169 0.781803 0.005838 -0.008829 -0.002078 + 5 H -2.289459 -2.861151 1.679741 -0.002072 0.008148 -0.008250 + 6 C 2.377890 -1.350893 0.417435 -0.058398 0.033690 0.032506 + 7 H 2.452819 -2.832449 1.800153 0.002520 0.020473 0.008357 + 8 H 4.134566 -0.292358 0.279640 0.002191 -0.001281 -0.001915 + 9 H 1.129201 -0.643160 -2.522543 -0.021093 0.027333 -0.050793 + 10 C 0.233613 2.477828 -0.564867 0.005171 -0.038594 -0.012349 + 11 H -1.289912 3.724486 -0.092189 0.014000 -0.002288 0.013700 + 12 H 2.066105 3.398965 -0.667892 -0.000596 -0.000288 -0.000077 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.18500880087112 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 83.2 + Time prior to 1st pass: 83.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.963D+05 #integrals = 8.936D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1331293840 -2.78D+02 2.09D-02 7.03D-02 84.0 + d= 0,ls=0.0,diis 2 -156.1784514205 -4.53D-02 7.28D-03 7.03D-03 84.3 + d= 0,ls=0.0,diis 3 -156.1815162332 -3.06D-03 4.16D-03 1.49D-02 84.6 + d= 0,ls=0.0,diis 4 -156.1834560244 -1.94D-03 1.76D-03 6.95D-03 84.9 + d= 0,ls=0.0,diis 5 -156.1846421180 -1.19D-03 9.90D-04 4.15D-04 85.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1847481053 -1.06D-04 2.35D-04 6.38D-05 85.5 + d= 0,ls=0.0,diis 7 -156.1847577262 -9.62D-06 6.30D-05 1.98D-06 85.8 + d= 0,ls=0.0,diis 8 -156.1847571991 5.27D-07 5.64D-05 5.34D-06 86.1 + d= 0,ls=0.0,diis 9 -156.1847578514 -6.52D-07 1.93D-05 1.10D-06 86.4 + d= 0,ls=0.0,diis 10 -156.1847580180 -1.67D-07 2.34D-06 6.37D-09 86.7 + + + Total DFT energy = -156.184758017966 + One electron energy = -449.085974901085 + Coulomb energy = 195.786889925974 + Exchange-Corr. energy = -24.570112247153 + Nuclear repulsion energy = 121.684439204298 + + Numeric. integr. density = 31.999990567795 + + Total iterative time = 3.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007188D+01 + MO Center= 1.3D+00, -7.1D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985579 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.419532D-01 + MO Center= 8.4D-02, 4.1D-02, -6.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450902 2 C s 6 0.188938 1 C s + 45 0.179351 10 C s 10 -0.177433 2 C s + 11 0.170838 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.064680D-01 + MO Center= -7.8D-01, -3.9D-01, 5.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558949 1 C s 45 -0.239664 10 C s + 1 -0.185448 1 C s 2 0.176367 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.637656D-01 + MO Center= 5.6D-01, 8.8D-02, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.399114 6 C s 45 -0.377492 10 C s + 13 -0.177475 2 C py 26 0.164523 6 C s + 25 -0.161528 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.310550D-01 + MO Center= 3.0D-01, 2.8D-01, 1.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475986 2 C s 45 -0.315223 10 C s + 30 -0.293861 6 C s 43 -0.201414 10 C py + 6 -0.165717 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.768655D-01 + MO Center= -1.8D-01, 6.1D-03, -9.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.186707 10 C px 12 0.166730 2 C px + 16 0.164287 2 C px 3 -0.161623 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.501229D-01 + MO Center= 1.3D-01, -1.1D-01, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.212917 6 C px 13 0.202646 2 C py + 30 0.191577 6 C s 4 0.186524 1 C py + 43 -0.167327 10 C py 17 0.153851 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.354861D-01 + MO Center= -5.9D-01, -4.0D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279448 1 C pz 9 0.213983 1 C pz + 19 -0.156939 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.795481D-01 + MO Center= -5.3D-01, -5.1D-01, 2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.238628 1 C py 23 -0.204811 5 H s + 24 -0.199003 5 H s 8 0.197949 1 C py + 13 -0.187728 2 C py 43 0.185864 10 C py + 27 -0.170472 6 C px 21 0.150704 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.694651D-01 + MO Center= 1.9D-01, 3.1D-01, -7.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.235133 10 C px 28 -0.202774 6 C py + 46 0.188647 10 C px 4 0.174884 1 C py + 51 0.165652 12 H s 12 -0.160780 2 C px + 52 0.156295 12 H s 49 -0.150359 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.522786D-01 + MO Center= -4.2D-02, 5.5D-02, -2.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.239316 9 H s 5 0.189676 1 C pz + 13 -0.164865 2 C py 9 0.160875 1 C pz + 29 -0.160003 6 C pz 42 -0.156950 10 C px + 38 0.150769 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.462182D-01 + MO Center= 6.2D-01, -3.6D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.240479 1 C px 37 0.222497 8 H s + 27 0.213527 6 C px 12 -0.206176 2 C px + 36 0.202211 8 H s 7 0.190474 1 C px + 28 0.165089 6 C py + + Vector 16 Occ=2.000000D+00 E=-1.553450D-01 + MO Center= 7.3D-01, 6.5D-02, -1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.416953 10 C pz 33 0.395721 6 C pz + 44 -0.298082 10 C pz 29 0.289021 6 C pz + 32 0.245378 6 C py 28 0.209131 6 C py + 18 0.179700 2 C pz 39 0.175474 9 H s + + Vector 17 Occ=0.000000D+00 E=-5.390732D-02 + MO Center= 3.4D-01, 2.7D-01, -9.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.899231 9 H s 48 0.404498 10 C pz + 45 -0.334101 10 C s 38 0.273549 9 H s + 44 0.266697 10 C pz 18 0.207742 2 C pz + 30 -0.178582 6 C s 15 -0.162910 2 C s + 20 0.161281 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.363300D-02 + MO Center= 3.4D-01, -2.0D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.742024 2 C pz 33 -0.428779 6 C pz + 20 0.411039 3 H s 14 0.380846 2 C pz + 39 0.374501 9 H s 45 0.312348 10 C s + 30 0.297384 6 C s 15 -0.272034 2 C s + 48 -0.269696 10 C pz 32 -0.252977 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.336947D-01 + MO Center= -3.6D-01, -8.2D-02, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.563252 1 C s 22 -0.868961 4 H s + 24 -0.868255 5 H s 52 -0.798786 12 H s + 45 0.711624 10 C s 37 -0.613040 8 H s + 20 -0.565126 3 H s 47 0.507227 10 C py + 30 0.502857 6 C s 50 -0.464588 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.646572D-01 + MO Center= -4.7D-01, 5.9D-01, 7.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.039020 11 H s 22 0.925031 4 H s + 52 -0.879398 12 H s 7 0.825492 1 C px + 46 0.818311 10 C px 24 -0.566500 5 H s + 15 -0.358946 2 C s 37 -0.352266 8 H s + 8 -0.308758 1 C py 31 0.293267 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.719145D-01 + MO Center= -2.2D-01, -7.5D-01, 5.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.101920 5 H s 8 1.016945 1 C py + 35 0.855321 7 H s 22 -0.805107 4 H s + 37 -0.714544 8 H s 32 0.554638 6 C py + 33 -0.405448 6 C pz 52 -0.350113 12 H s + 15 -0.335846 2 C s 4 0.271155 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.852369D-01 + MO Center= -5.6D-01, 1.3D-01, -2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.799525 1 C s 45 -1.164837 10 C s + 20 -1.124121 3 H s 50 0.976417 11 H s + 52 0.708945 12 H s 22 -0.582379 4 H s + 47 -0.536676 10 C py 15 -0.513808 2 C s + 24 -0.479680 5 H s 30 -0.460318 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.069359D-01 + MO Center= -7.2D-01, -1.6D-01, -2.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.365910 10 C s 20 1.311436 3 H s + 9 1.125184 1 C pz 15 0.816928 2 C s + 22 -0.707295 4 H s 50 0.694342 11 H s + 52 0.683537 12 H s 24 -0.643244 5 H s + 18 -0.465355 2 C pz 30 0.418344 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.125086D-01 + MO Center= 8.6D-01, -5.2D-01, 4.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.895835 6 C s 37 -1.159539 8 H s + 35 -1.054883 7 H s 45 -0.796606 10 C s + 20 -0.627550 3 H s 9 -0.618435 1 C pz + 24 0.566085 5 H s 22 0.506496 4 H s + 52 0.473104 12 H s 50 0.413705 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.518890D-01 + MO Center= 2.5D-01, 1.8D-01, 2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.059615 11 H s 46 0.995779 10 C px + 52 -0.957258 12 H s 15 0.888158 2 C s + 35 -0.852184 7 H s 37 0.830730 8 H s + 7 -0.770554 1 C px 24 0.774297 5 H s + 32 -0.690441 6 C py 22 -0.615316 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.627329D-01 + MO Center= -1.7D-01, -4.5D-01, 3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.731455 2 C s 6 -1.154135 1 C s + 35 0.967859 7 H s 7 -0.899728 1 C px + 8 -0.844601 1 C py 45 -0.806793 10 C s + 30 -0.778095 6 C s 16 -0.725048 2 C px + 31 0.721453 6 C px 47 0.676554 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.738660D-01 + MO Center= 4.0D-01, 3.5D-01, -4.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.257717 2 C s 16 1.988173 2 C px + 45 -1.882001 10 C s 47 1.778440 10 C py + 17 1.681632 2 C py 32 -1.441416 6 C py + 30 -1.222620 6 C s 7 1.069327 1 C px + 6 0.940432 1 C s 35 -0.836361 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.291392D-01 + MO Center= 7.5D-01, -1.4D-01, 1.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.358285 2 C py 30 2.281639 6 C s + 31 -2.268042 6 C px 16 -1.978109 2 C px + 47 1.441665 10 C py 45 -1.377910 10 C s + 15 -0.867065 2 C s 46 0.855922 10 C px + 52 -0.840945 12 H s 8 -0.829653 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.460847D-01 + MO Center= -5.0D-01, -1.1D-01, 1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.627142 1 C py 4 -0.466201 1 C py + 46 -0.411589 10 C px 23 0.401802 5 H s + 43 0.361223 10 C py 27 -0.351813 6 C px + 21 -0.339952 4 H s 42 0.334593 10 C px + 9 -0.270270 1 C pz 31 0.262428 6 C px + + + center of mass + -------------- + x = 0.09862061 y = -0.12541164 z = 0.05071042 + + moments of inertia (a.u.) + ------------------ + 190.196742365966 -17.366002733184 -6.380864008783 + -17.366002733184 220.919377448447 45.103608879749 + -6.380864008783 45.103608879749 353.516396861063 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.423098 -1.446056 -1.446056 2.469014 + 1 0 1 0 0.020511 2.183388 2.183388 -4.346265 + 1 0 0 1 -0.143211 -0.709776 -0.709776 1.276341 + + 2 2 0 0 -20.002688 -72.457324 -72.457324 124.911961 + 2 1 1 0 1.109719 -5.511184 -5.511184 12.132087 + 2 1 0 1 -0.568130 -1.952713 -1.952713 3.337295 + 2 0 2 0 -20.426449 -62.315530 -62.315530 104.204611 + 2 0 1 1 0.354539 14.053901 14.053901 -27.753263 + 2 0 0 2 -20.380830 -21.726524 -21.726524 23.072218 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.329963 -1.426664 0.291579 -0.000568 -0.003075 -0.009926 + 2 C 0.192675 -0.080559 0.097968 -0.010591 0.065399 -0.013406 + 3 H -2.858146 -2.201411 -1.508876 0.004475 0.004559 0.012821 + 4 H -3.812029 -0.152922 0.874084 0.007376 -0.008644 -0.003266 + 5 H -2.257910 -2.960458 1.631898 -0.003368 0.007503 -0.006922 + 6 C 2.383522 -1.341531 0.589119 -0.025291 0.014958 -0.028193 + 7 H 2.430130 -2.877619 1.905750 0.002611 0.018299 0.007326 + 8 H 4.152305 -0.307839 0.448087 -0.000567 -0.000407 -0.000098 + 9 H 0.857429 -0.158863 -2.669362 0.022421 -0.049870 -0.027670 + 10 C 0.264528 2.403498 -0.717181 -0.012578 -0.047424 0.056498 + 11 H -1.216565 3.677953 -0.171162 0.015409 -0.002811 0.015532 + 12 H 2.109225 3.306428 -0.802984 0.000671 0.001514 -0.002694 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.18475801796632 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 87.4 + Time prior to 1st pass: 87.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.958D+05 #integrals = 8.929D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2163144017 -2.78D+02 1.16D-02 7.30D-02 87.9 + d= 0,ls=0.0,diis 2 -156.2416115728 -2.53D-02 4.77D-03 8.75D-03 88.3 + d= 0,ls=0.0,diis 3 -156.2404563374 1.16D-03 2.40D-03 2.15D-02 88.6 + d= 0,ls=0.0,diis 4 -156.2435157242 -3.06D-03 4.08D-04 1.42D-04 88.9 + d= 0,ls=0.0,diis 5 -156.2435457602 -3.00D-05 1.20D-04 1.66D-05 89.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2435487457 -2.99D-06 4.28D-05 2.77D-06 89.5 + d= 0,ls=0.0,diis 7 -156.2435491434 -3.98D-07 2.18D-05 1.71D-07 89.8 + d= 0,ls=0.0,diis 8 -156.2435491124 3.09D-08 1.12D-05 4.21D-07 90.0 + d= 0,ls=0.0,diis 9 -156.2435491767 -6.43D-08 1.76D-06 4.45D-09 90.4 + + + Total DFT energy = -156.243549176697 + One electron energy = -448.769360339903 + Coulomb energy = 195.627428517555 + Exchange-Corr. energy = -24.578674824755 + Nuclear repulsion energy = 121.477057470406 + + Numeric. integr. density = 32.000022983787 + + Total iterative time = 3.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007506D+01 + MO Center= 1.3D+00, -7.0D-01, 4.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985501 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.330608D-01 + MO Center= 9.5D-02, 9.3D-02, -8.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.396105 2 C s 45 0.241180 10 C s + 6 0.183468 1 C s 10 -0.170520 2 C s + 11 0.167865 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.025529D-01 + MO Center= -7.5D-01, -2.9D-01, 2.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548380 1 C s 45 -0.319250 10 C s + 1 -0.181385 1 C s 2 0.171979 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.675168D-01 + MO Center= 6.0D-01, -9.3D-02, 1.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.417025 6 C s 45 -0.341681 10 C s + 26 0.177011 6 C s 25 -0.171227 6 C s + 12 0.151439 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.306026D-01 + MO Center= 2.7D-01, 3.5D-01, -1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451541 2 C s 45 -0.292574 10 C s + 30 -0.261366 6 C s 43 -0.230509 10 C py + 6 -0.167154 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.745246D-01 + MO Center= -1.3D-01, 2.3D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.209528 10 C px 49 -0.157969 11 H s + 3 -0.154535 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.503222D-01 + MO Center= 3.5D-01, -1.8D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.231686 6 C px 30 0.200852 6 C s + 13 0.169679 2 C py 4 0.163584 1 C py + 42 -0.151994 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.302450D-01 + MO Center= -5.6D-01, -4.0D-01, 4.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.242047 1 C pz 9 0.183002 1 C pz + 21 0.163223 4 H s 28 0.160363 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.873068D-01 + MO Center= -6.6D-02, -4.0D-01, 3.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.224484 1 C pz 28 -0.202484 6 C py + 9 0.181412 1 C pz 19 -0.157903 3 H s + 35 0.152164 7 H s 12 -0.150455 2 C px + 34 0.150667 7 H s + + Vector 13 Occ=2.000000D+00 E=-3.744031D-01 + MO Center= -4.8D-01, -1.8D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.292367 1 C py 8 0.234359 1 C py + 23 -0.202297 5 H s 42 0.198357 10 C px + 24 -0.190147 5 H s 51 0.155807 12 H s + 52 0.154743 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.458139D-01 + MO Center= 3.7D-01, -2.3D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.265687 1 C px 12 -0.248178 2 C px + 27 0.228605 6 C px 37 0.208983 8 H s + 7 0.207585 1 C px 36 0.184010 8 H s + 16 -0.175399 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.368923D-01 + MO Center= 1.4D-01, 1.2D-01, -1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228953 2 C py 39 -0.210300 9 H s + 44 0.203107 10 C pz 48 0.179165 10 C pz + 29 0.175847 6 C pz 17 0.160798 2 C py + + Vector 16 Occ=2.000000D+00 E=-1.863258D-01 + MO Center= 7.1D-01, -1.4D-01, -7.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.340540 6 C pz 18 0.291790 2 C pz + 29 0.282909 6 C pz 48 -0.283683 10 C pz + 39 0.257277 9 H s 32 0.240552 6 C py + 14 0.234838 2 C pz 44 -0.226639 10 C pz + 28 0.210585 6 C py + + Vector 17 Occ=0.000000D+00 E=-1.131180D-03 + MO Center= 1.8D-01, 5.6D-01, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.998960 9 H s 45 -0.593610 10 C s + 48 0.553287 10 C pz 44 0.297299 10 C pz + 50 0.235133 11 H s 38 0.233933 9 H s + 20 0.184411 3 H s 6 -0.182580 1 C s + 30 -0.150014 6 C s + + Vector 18 Occ=0.000000D+00 E= 4.149036D-02 + MO Center= 4.4D-01, -3.3D-01, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.696408 2 C pz 33 -0.495488 6 C pz + 20 0.393742 3 H s 14 0.367011 2 C pz + 39 0.313739 9 H s 32 -0.307189 6 C py + 45 0.288385 10 C s 30 0.256107 6 C s + 50 -0.248929 11 H s 29 -0.242888 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.333730D-01 + MO Center= 1.4D-02, 4.7D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.395188 1 C s 52 -0.986284 12 H s + 24 -0.862499 5 H s 45 0.798629 10 C s + 22 -0.679109 4 H s 37 -0.638457 8 H s + 30 0.525628 6 C s 47 0.497115 10 C py + 20 -0.485084 3 H s 31 0.461316 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.637043D-01 + MO Center= -4.0D-01, 7.9D-01, -2.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.191932 11 H s 22 0.882583 4 H s + 46 0.869174 10 C px 52 -0.857833 12 H s + 7 0.751939 1 C px 48 -0.368123 10 C pz + 47 -0.358998 10 C py 20 0.348522 3 H s + 37 -0.346097 8 H s 35 0.300143 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.736525D-01 + MO Center= -2.8D-01, -8.2D-01, 5.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.088159 5 H s 8 1.000898 1 C py + 22 -0.916450 4 H s 35 0.901965 7 H s + 37 -0.674981 8 H s 32 0.577975 6 C py + 33 -0.391194 6 C pz 4 0.267987 1 C py + 47 0.260309 10 C py 52 -0.257732 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.834013D-01 + MO Center= -7.0D-01, 3.3D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.769891 1 C s 45 -1.306228 10 C s + 50 1.116672 11 H s 20 -0.990336 3 H s + 52 0.724241 12 H s 22 -0.706089 4 H s + 24 -0.611028 5 H s 47 -0.543313 10 C py + 17 0.319923 2 C py 48 -0.303249 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.059619D-01 + MO Center= 9.5D-01, -1.6D-01, 2.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.643058 6 C s 45 -1.309975 10 C s + 37 -1.122155 8 H s 35 -0.983164 7 H s + 52 0.720889 12 H s 20 0.692143 3 H s + 6 -0.635472 1 C s 15 0.622488 2 C s + 50 0.573767 11 H s 9 0.456032 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.116796D-01 + MO Center= -8.2D-01, -8.6D-01, -4.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.398876 3 H s 9 1.240823 1 C pz + 30 -1.047330 6 C s 22 -0.846784 4 H s + 24 -0.813411 5 H s 15 0.589269 2 C s + 37 0.582523 8 H s 35 0.491022 7 H s + 18 -0.346916 2 C pz 5 0.315784 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.464051D-01 + MO Center= 2.6D-01, -1.2D-01, 3.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.940036 7 H s 46 0.901474 10 C px + 50 0.904961 11 H s 52 -0.898918 12 H s + 24 0.892529 5 H s 37 0.842129 8 H s + 7 -0.744000 1 C px 22 -0.669000 4 H s + 32 -0.650768 6 C py 6 -0.607224 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.653206D-01 + MO Center= -3.1D-01, -3.2D-01, 2.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.880453 2 C s 6 -1.151254 1 C s + 7 -0.946618 1 C px 45 -0.899864 10 C s + 8 -0.832032 1 C py 47 0.831349 10 C py + 30 -0.791096 6 C s 35 0.783894 7 H s + 16 -0.754139 2 C px 31 0.607303 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.667441D-01 + MO Center= 3.3D-01, 3.2D-01, -7.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.975874 2 C py 45 -1.909809 10 C s + 47 1.795848 10 C py 15 1.651727 2 C s + 16 1.644247 2 C px 32 -1.342839 6 C py + 7 1.149534 1 C px 6 1.017876 1 C s + 35 -0.947069 7 H s 37 0.947525 8 H s + + Vector 28 Occ=0.000000D+00 E= 4.356218D-01 + MO Center= 9.3D-01, -4.2D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.670430 6 C s 31 -2.426122 6 C px + 16 -2.369597 2 C px 17 1.908782 2 C py + 15 -1.722681 2 C s 32 1.015337 6 C py + 47 0.951095 10 C py 18 -0.909625 2 C pz + 46 0.900888 10 C px 45 -0.875069 10 C s + + Vector 29 Occ=0.000000D+00 E= 6.436643D-01 + MO Center= -5.3D-01, 2.1D-02, -7.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615114 1 C py 46 -0.546583 10 C px + 4 -0.467096 1 C py 42 0.413862 10 C px + 23 0.397086 5 H s 9 -0.346578 1 C pz + 43 0.333273 10 C py 47 -0.302675 10 C py + 27 -0.298146 6 C px 21 -0.284766 4 H s + + + center of mass + -------------- + x = 0.11751218 y = -0.16001579 z = 0.06206653 + + moments of inertia (a.u.) + ------------------ + 193.959638685148 -19.918812201504 -11.361205085394 + -19.918812201504 226.592143307982 54.233255408283 + -11.361205085394 54.233255408283 347.956297653883 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.329463 -1.640117 -1.640117 2.950771 + 1 0 1 0 0.191754 2.710232 2.710232 -5.228710 + 1 0 0 1 -0.078538 -0.822236 -0.822236 1.565934 + + 2 2 0 0 -19.792457 -71.766295 -71.766295 123.740134 + 2 1 1 0 0.836232 -6.374576 -6.374576 13.585385 + 2 1 0 1 -0.388325 -3.442482 -3.442482 6.496640 + 2 0 2 0 -19.547348 -61.041686 -61.041686 102.536024 + 2 0 1 1 0.096886 16.888347 16.888347 -33.679809 + 2 0 0 2 -20.928639 -24.320226 -24.320226 27.711813 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.304363 -1.471350 0.305782 -0.003871 -0.005068 -0.007779 + 2 C 0.228709 -0.145457 0.125294 -0.016676 0.058255 -0.066150 + 3 H -2.878939 -2.163359 -1.519705 0.004360 0.003802 0.013377 + 4 H -3.761319 -0.199961 0.966273 0.007329 -0.007486 -0.003363 + 5 H -2.226646 -3.059758 1.583897 -0.003011 0.007236 -0.005575 + 6 C 2.386908 -1.330768 0.758623 -0.005516 -0.002079 -0.024314 + 7 H 2.407388 -2.921932 2.010053 0.001418 0.017322 0.007192 + 8 H 4.169529 -0.323294 0.616398 -0.001351 -0.000238 0.000086 + 9 H 0.588226 0.326161 -2.818519 0.025438 -0.081098 -0.005618 + 10 C 0.295860 2.325831 -0.870296 -0.024913 0.008349 0.075425 + 11 H -1.142260 3.630469 -0.250850 0.016631 -0.000757 0.020677 + 12 H 2.152108 3.213431 -0.938031 0.000162 0.001762 -0.003956 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.24354917669712 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 91.0 + Time prior to 1st pass: 91.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.898D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2946661608 -2.77D+02 7.38D-03 6.98D-02 91.8 + d= 0,ls=0.0,diis 2 -156.3100316650 -1.54D-02 2.75D-03 7.62D-03 92.1 + d= 0,ls=0.0,diis 3 -156.3102499347 -2.18D-04 1.22D-03 6.64D-03 92.4 + d= 0,ls=0.0,diis 4 -156.3110989364 -8.49D-04 2.55D-04 1.81D-04 92.7 + d= 0,ls=0.0,diis 5 -156.3111156149 -1.67D-05 1.31D-04 5.04D-05 93.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3111226034 -6.99D-06 2.48D-05 1.33D-06 93.3 + d= 0,ls=0.0,diis 7 -156.3111228191 -2.16D-07 6.84D-06 3.75D-08 93.6 + + + Total DFT energy = -156.311122819137 + One electron energy = -448.005907327522 + Coulomb energy = 195.262671679442 + Exchange-Corr. energy = -24.597566244684 + Nuclear repulsion energy = 121.029679073628 + + Numeric. integr. density = 31.999981958243 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008693D+01 + MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985406 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.219970D-01 + MO Center= 1.1D-01, 3.1D-02, -5.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.354767 2 C s 45 0.262915 10 C s + 6 0.197699 1 C s 11 0.169445 2 C s + 10 -0.166139 2 C s 30 0.162623 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.983841D-01 + MO Center= -6.8D-01, -2.3D-01, -2.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537468 1 C s 45 -0.363810 10 C s + 1 -0.175899 1 C s 2 0.166125 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.730249D-01 + MO Center= 5.9D-01, -1.6D-01, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422678 6 C s 45 -0.332601 10 C s + 26 0.179476 6 C s 6 -0.172276 1 C s + 25 -0.171947 6 C s 12 0.152609 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.226685D-01 + MO Center= 3.2D-01, 1.2D-01, 6.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459920 2 C s 45 -0.262760 10 C s + 30 -0.252540 6 C s 43 -0.204935 10 C py + 6 -0.175497 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.666745D-01 + MO Center= -6.0D-02, 3.0D-01, -1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.175394 11 H s 43 -0.169859 10 C py + 42 0.167436 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.500959D-01 + MO Center= 3.6D-01, -1.5D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.212998 6 C px 42 -0.183663 10 C px + 30 0.181281 6 C s 4 0.174118 1 C py + 12 -0.170143 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.317905D-01 + MO Center= -1.8D-01, -3.4D-01, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.204096 6 C py 21 0.166564 4 H s + 5 0.155318 1 C pz 44 0.153511 10 C pz + 3 -0.152625 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.948332D-01 + MO Center= -5.4D-01, -3.3D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285777 1 C pz 9 0.227263 1 C pz + 19 -0.200029 3 H s 20 -0.181229 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.717006D-01 + MO Center= -4.6D-01, -3.6D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.268766 1 C py 8 0.217979 1 C py + 23 -0.213255 5 H s 24 -0.201298 5 H s + 42 0.177389 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.469971D-01 + MO Center= 1.9D-01, -2.2D-02, 4.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.268774 1 C px 12 -0.265832 2 C px + 27 0.212984 6 C px 7 0.209328 1 C px + 16 -0.176132 2 C px 37 0.176977 8 H s + 42 0.170125 10 C px 52 0.169527 12 H s + 36 0.150668 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.304745D-01 + MO Center= 2.8D-01, 1.8D-01, -1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.257663 2 C py 44 0.234440 10 C pz + 48 0.198892 10 C pz 17 0.190144 2 C py + 39 -0.188079 9 H s 29 0.170419 6 C pz + 35 0.155485 7 H s 43 -0.150680 10 C py + + Vector 16 Occ=2.000000D+00 E=-2.172779D-01 + MO Center= 6.6D-01, -2.7D-01, 5.8D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.314024 6 C pz 18 0.311634 2 C pz + 14 0.279814 2 C pz 29 0.276715 6 C pz + 32 0.227452 6 C py 39 0.215739 9 H s + 28 0.210292 6 C py 48 -0.176082 10 C pz + 44 -0.169385 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.206878D-02 + MO Center= 4.8D-01, -3.9D-01, 9.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.639688 2 C pz 33 -0.516848 6 C pz + 20 0.383714 3 H s 39 0.370991 9 H s + 14 0.356504 2 C pz 32 -0.337562 6 C py + 29 -0.260483 6 C pz 17 0.210639 2 C py + 50 -0.206911 11 H s 22 -0.176883 4 H s + + Vector 18 Occ=0.000000D+00 E= 7.082398D-02 + MO Center= -1.1D-02, 6.6D-01, -1.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.135280 9 H s 45 -0.997387 10 C s + 48 0.639739 10 C pz 50 0.482200 11 H s + 6 -0.417564 1 C s 20 0.309248 3 H s + 22 0.303989 4 H s 44 0.260090 10 C pz + 30 -0.255250 6 C s 7 0.231632 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.361788D-01 + MO Center= 2.5D-01, -8.5D-02, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252364 1 C s 52 -1.016239 12 H s + 24 -0.950462 5 H s 37 -0.669778 8 H s + 30 0.583964 6 C s 45 0.579370 10 C s + 46 0.506761 10 C px 31 0.478843 6 C px + 35 -0.468465 7 H s 22 -0.459318 4 H s + + Vector 20 Occ=0.000000D+00 E= 1.699822D-01 + MO Center= 1.0D-01, 4.0D-01, 2.9D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.958237 11 H s 52 -0.869922 12 H s + 46 0.764768 10 C px 35 0.668935 7 H s + 7 0.657653 1 C px 22 0.632884 4 H s + 37 -0.598396 8 H s 6 -0.533769 1 C s + 48 -0.504786 10 C pz 39 -0.434200 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.724101D-01 + MO Center= -7.0D-01, -5.8D-01, 4.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.251537 4 H s 8 -0.923661 1 C py + 24 -0.859514 5 H s 35 -0.767720 7 H s + 6 -0.711233 1 C s 37 0.559623 8 H s + 32 -0.520648 6 C py 47 -0.398050 10 C py + 39 -0.324106 9 H s 7 0.319253 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.849665D-01 + MO Center= -6.4D-01, 3.3D-01, -2.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.619207 1 C s 50 1.260232 11 H s + 45 -1.157523 10 C s 20 -0.996433 3 H s + 24 -0.682411 5 H s 47 -0.648023 10 C py + 52 0.556595 12 H s 22 -0.426412 4 H s + 48 -0.389621 10 C pz 30 -0.386597 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.019761D-01 + MO Center= 1.3D+00, -1.4D-01, 4.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.834762 6 C s 45 -1.247910 10 C s + 37 -1.197018 8 H s 35 -1.042994 7 H s + 52 0.778042 12 H s 6 -0.567321 1 C s + 50 0.558748 11 H s 31 0.376425 6 C px + 16 -0.346740 2 C px 15 0.334114 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.102439D-01 + MO Center= -1.2D+00, -6.9D-01, -2.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.494925 3 H s 9 1.294853 1 C pz + 22 -0.919341 4 H s 24 -0.712589 5 H s + 15 0.609717 2 C s 45 -0.534897 10 C s + 30 -0.433546 6 C s 50 0.382033 11 H s + 18 -0.378228 2 C pz 5 0.334104 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.412236D-01 + MO Center= 1.8D-01, -2.0D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.997107 5 H s 35 -0.921576 7 H s + 52 -0.904708 12 H s 46 0.869807 10 C px + 50 0.846842 11 H s 37 0.766292 8 H s + 22 -0.692069 4 H s 7 -0.663321 1 C px + 8 0.572585 1 C py 32 -0.574106 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.642282D-01 + MO Center= -3.5D-01, -2.0D-01, 1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.940590 2 C s 6 -1.127800 1 C s + 7 -0.988437 1 C px 45 -0.986735 10 C s + 47 0.922333 10 C py 30 -0.774736 6 C s + 8 -0.764259 1 C py 16 -0.726530 2 C px + 35 0.572107 7 H s 31 0.527520 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.565839D-01 + MO Center= 3.2D-01, 1.6D-01, -5.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.951370 2 C py 45 -1.748157 10 C s + 47 1.601910 10 C py 16 1.494938 2 C px + 32 -1.284749 6 C py 7 1.184921 1 C px + 6 1.087301 1 C s 15 1.078514 2 C s + 37 1.045729 8 H s 35 -1.030562 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.393058D-01 + MO Center= 1.0D+00, -5.1D-01, 3.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.825231 6 C s 16 -2.501984 2 C px + 31 -2.468932 6 C px 15 -2.099581 2 C s + 17 1.627817 2 C py 32 1.111538 6 C py + 18 -1.052025 2 C pz 33 -0.891760 6 C pz + 46 0.883645 10 C px 8 -0.858447 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.442044D-01 + MO Center= -5.3D-01, 9.0D-02, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.617682 1 C py 46 -0.585911 10 C px + 4 -0.466556 1 C py 42 0.452344 10 C px + 9 -0.384064 1 C pz 23 0.384451 5 H s + 47 -0.364636 10 C py 15 -0.343410 2 C s + 51 0.311268 12 H s 43 0.297109 10 C py + + + center of mass + -------------- + x = 0.13641432 y = -0.19435182 z = 0.07309013 + + moments of inertia (a.u.) + ------------------ + 199.950092773327 -22.113759354647 -16.331698506111 + -22.113759354647 233.881803535864 63.154063556619 + -16.331698506111 63.154063556619 343.404152913100 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.228042 -1.830419 -1.830419 3.432797 + 1 0 1 0 0.120139 3.112228 3.112228 -6.104318 + 1 0 0 1 -0.048423 -0.947736 -0.947736 1.847049 + + 2 2 0 0 -19.459099 -71.114314 -71.114314 122.769529 + 2 1 1 0 0.614639 -7.034031 -7.034031 14.682701 + 2 1 0 1 -0.213246 -4.955217 -4.955217 9.697188 + 2 0 2 0 -19.451841 -60.524562 -60.524562 101.597283 + 2 0 1 1 -0.091280 19.747448 19.747448 -39.586177 + 2 0 0 2 -20.814843 -26.991246 -26.991246 33.167650 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.278668 -1.516396 0.319772 -0.004380 -0.004810 -0.005519 + 2 C 0.264809 -0.210078 0.149505 -0.011302 0.034129 -0.063226 + 3 H -2.900025 -2.125091 -1.530418 0.003401 0.002514 0.010850 + 4 H -3.710061 -0.247472 1.059140 0.005548 -0.005734 -0.002813 + 5 H -2.195040 -3.159653 1.535438 -0.002149 0.006153 -0.003948 + 6 C 2.390445 -1.320250 0.928177 -0.003466 -0.004127 -0.015506 + 7 H 2.384301 -2.966147 2.115291 0.000107 0.014170 0.005682 + 8 H 4.186873 -0.338835 0.786111 -0.000871 -0.000316 -0.000242 + 9 H 0.317908 0.810625 -2.968030 0.019547 -0.076474 -0.011366 + 10 C 0.326932 2.249859 -1.021828 -0.018888 0.032281 0.071463 + 11 H -1.067626 3.583507 -0.329928 0.013110 0.001240 0.019156 + 12 H 2.195353 3.119945 -1.074311 -0.000657 0.000973 -0.004532 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.31112281913653 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 94.3 + Time prior to 1st pass: 94.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216103 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.930D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152461 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3458041811 -2.77D+02 5.94D-03 6.14D-02 95.4 + d= 0,ls=0.0,diis 2 -156.3574655502 -1.17D-02 1.92D-03 4.61D-03 95.7 + d= 0,ls=0.0,diis 3 -156.3576468422 -1.81D-04 8.30D-04 3.79D-03 96.0 + d= 0,ls=0.0,diis 4 -156.3581191900 -4.72D-04 8.58D-05 1.32D-05 96.3 + d= 0,ls=0.0,diis 5 -156.3581206251 -1.44D-06 4.27D-05 6.09D-06 96.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3581213024 -6.77D-07 1.77D-05 9.46D-07 96.9 + d= 0,ls=0.0,diis 7 -156.3581214356 -1.33D-07 5.35D-06 2.61D-08 97.2 + + + Total DFT energy = -156.358121435632 + One electron energy = -446.640869948858 + Coulomb energy = 194.597635866666 + Exchange-Corr. energy = -24.609225769851 + Nuclear repulsion energy = 120.294338416412 + + Numeric. integr. density = 32.000016418653 + + Total iterative time = 2.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009557D+01 + MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985259 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.109861D-01 + MO Center= 1.1D-01, -5.8D-02, 5.3D-05, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334035 2 C s 45 0.260547 10 C s + 6 0.219110 1 C s 30 0.185299 6 C s + 11 0.171045 2 C s 10 -0.163262 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.940442D-01 + MO Center= -5.7D-01, -9.6D-02, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509834 1 C s 45 -0.415253 10 C s + 1 -0.166101 1 C s 2 0.156657 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.767236D-01 + MO Center= 5.1D-01, -2.0D-01, 1.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.419443 6 C s 45 -0.323225 10 C s + 6 -0.225160 1 C s 26 0.177095 6 C s + 25 -0.168534 6 C s 12 0.155144 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.187479D-01 + MO Center= 4.2D-01, -1.8D-01, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467734 2 C s 30 -0.267556 6 C s + 45 -0.221521 10 C s 6 -0.181296 1 C s + 27 -0.173566 6 C px 43 -0.160748 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.538229D-01 + MO Center= 1.1D-01, 1.5D-01, -3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.195383 10 C py 49 0.171402 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.470800D-01 + MO Center= 2.9D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.197699 2 C px 42 0.195900 10 C px + 27 -0.179764 6 C px 4 -0.175726 1 C py + 30 -0.150592 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.378075D-01 + MO Center= -1.1D-01, -4.5D-02, -7.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.218701 10 C pz 28 0.172833 6 C py + 13 0.154205 2 C py 48 0.153424 10 C pz + 38 -0.152593 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.933413D-01 + MO Center= -8.5D-01, -1.7D-01, -2.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.294289 1 C pz 9 0.233142 1 C pz + 19 -0.203603 3 H s 20 -0.185335 3 H s + 44 -0.153005 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.696194D-01 + MO Center= -3.9D-01, -4.9D-01, 2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.239374 1 C py 23 -0.211393 5 H s + 24 -0.200165 5 H s 8 0.194887 1 C py + 27 -0.167290 6 C px 42 0.163312 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.512805D-01 + MO Center= 1.1D-01, 4.0D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.255143 2 C px 42 -0.244335 10 C px + 3 -0.222881 1 C px 46 -0.205710 10 C px + 52 -0.185111 12 H s 27 -0.180286 6 C px + 51 -0.176260 12 H s 7 -0.174201 1 C px + 16 0.159983 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.340137D-01 + MO Center= 4.1D-01, -1.5D-01, 9.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.260951 2 C py 44 0.201603 10 C pz + 43 -0.195884 10 C py 17 0.185579 2 C py + 35 0.179344 7 H s 34 0.163639 7 H s + 28 -0.162170 6 C py 48 0.159010 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.359906D-01 + MO Center= 6.2D-01, -3.7D-01, 2.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.313998 6 C pz 18 0.294236 2 C pz + 14 0.285216 2 C pz 29 0.284607 6 C pz + 32 0.208441 6 C py 28 0.197503 6 C py + 39 0.154875 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.021060D-02 + MO Center= 5.2D-01, -3.8D-01, 2.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.578431 2 C pz 33 -0.529562 6 C pz + 32 -0.349265 6 C py 14 0.338373 2 C pz + 20 0.317442 3 H s 29 -0.280266 6 C pz + 17 0.268301 2 C py 39 0.263253 9 H s + 50 -0.241045 11 H s 22 -0.227567 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.135264D-01 + MO Center= -2.8D-01, 3.0D-01, -5.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.305184 10 C s 6 1.076763 1 C s + 39 -0.928444 9 H s 50 -0.656183 11 H s + 20 -0.632662 3 H s 22 -0.608016 4 H s + 30 0.536923 6 C s 52 -0.501159 12 H s + 24 -0.471164 5 H s 48 -0.434995 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.472728D-01 + MO Center= 2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940825 12 H s 24 0.924065 5 H s + 39 -0.758297 9 H s 46 -0.743504 10 C px + 37 0.585770 8 H s 6 -0.510427 1 C s + 30 -0.471589 6 C s 31 -0.450193 6 C px + 35 0.438016 7 H s 8 0.411609 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.698518D-01 + MO Center= 4.5D-01, -5.8D-01, 5.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.030765 7 H s 37 -0.882221 8 H s + 24 0.743836 5 H s 8 0.705055 1 C py + 32 0.661014 6 C py 22 -0.536931 4 H s + 52 -0.498989 12 H s 31 0.387753 6 C px + 6 0.381575 1 C s 33 -0.374608 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.802773D-01 + MO Center= -8.4D-01, 1.0D-01, -2.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.638551 1 C s 22 -1.249277 4 H s + 45 -1.128764 10 C s 39 0.863492 9 H s + 52 0.771103 12 H s 20 -0.762881 3 H s + 7 -0.548568 1 C px 48 0.470046 10 C pz + 24 -0.351910 5 H s 46 -0.327862 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.892683D-01 + MO Center= -4.8D-01, 4.0D-01, -2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.340965 11 H s 6 0.944231 1 C s + 20 -0.815387 3 H s 47 -0.735064 10 C py + 48 -0.681405 10 C pz 24 -0.641812 5 H s + 39 -0.609889 9 H s 30 -0.595242 6 C s + 45 -0.549941 10 C s 8 -0.478847 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.983328D-01 + MO Center= 1.1D+00, -1.5D-01, 4.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.779947 6 C s 45 -1.148766 10 C s + 37 -1.111621 8 H s 35 -1.021056 7 H s + 52 0.782991 12 H s 50 0.598024 11 H s + 6 -0.553352 1 C s 24 0.435223 5 H s + 16 -0.352128 2 C px 17 0.342077 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.087188D-01 + MO Center= -1.2D+00, -3.4D-01, -3.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.403910 3 H s 9 1.169856 1 C pz + 22 -0.963973 4 H s 50 0.670318 11 H s + 39 -0.608807 9 H s 48 -0.515487 10 C pz + 24 -0.450541 5 H s 45 -0.437022 10 C s + 15 0.430365 2 C s 5 0.302649 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.366985D-01 + MO Center= 1.7D-01, -2.3D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.084738 5 H s 52 -0.965217 12 H s + 46 0.848867 10 C px 35 -0.840402 7 H s + 50 0.734196 11 H s 37 0.714986 8 H s + 8 0.629340 1 C py 22 -0.632251 4 H s + 7 -0.585729 1 C px 45 0.515547 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.587733D-01 + MO Center= -2.9D-01, -7.3D-02, -4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.933983 2 C s 45 -1.106776 10 C s + 6 -1.064065 1 C s 47 0.992363 10 C py + 7 -0.959674 1 C px 30 -0.768063 6 C s + 8 -0.673173 1 C py 16 -0.635249 2 C px + 31 0.414602 6 C px 48 -0.364018 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.483355D-01 + MO Center= 2.9D-01, -2.1D-02, 2.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.876523 2 C py 45 -1.468680 10 C s + 16 1.391865 2 C px 47 1.329842 10 C py + 7 1.247409 1 C px 32 -1.225271 6 C py + 6 1.131570 1 C s 37 1.100684 8 H s + 35 -1.094297 7 H s 18 -0.757196 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.400959D-01 + MO Center= 1.0D+00, -5.6D-01, 4.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.871312 6 C s 16 -2.532908 2 C px + 31 -2.440808 6 C px 15 -2.268280 2 C s + 17 1.401490 2 C py 18 -1.204298 2 C pz + 32 1.126890 6 C py 33 -1.082700 6 C pz + 8 -0.848167 1 C py 46 0.848486 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.463238D-01 + MO Center= -4.8D-01, 1.2D-01, -1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616716 1 C py 46 -0.618070 10 C px + 42 0.473202 10 C px 4 -0.466427 1 C py + 9 -0.382101 1 C pz 23 0.369611 5 H s + 47 -0.368046 10 C py 15 -0.363731 2 C s + 51 0.345888 12 H s 5 0.275427 1 C pz + + + center of mass + -------------- + x = 0.15534813 y = -0.22788350 z = 0.08311623 + + moments of inertia (a.u.) + ------------------ + 208.291182617240 -23.949603984511 -21.331021304005 + -23.949603984511 242.683519067559 71.840754181270 + -21.331021304005 71.840754181270 340.084516721497 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.173744 -2.044687 -2.044687 3.915630 + 1 0 1 0 0.076288 3.517851 3.517851 -6.959414 + 1 0 0 1 -0.064700 -1.083713 -1.083713 2.102726 + + 2 2 0 0 -19.248121 -70.622660 -70.622660 121.997198 + 2 1 1 0 0.475020 -7.475971 -7.475971 15.426963 + 2 1 0 1 -0.004137 -6.483035 -6.483035 12.961934 + 2 0 2 0 -19.484826 -60.489720 -60.489720 101.494614 + 2 0 1 1 -0.406145 22.525343 22.525343 -45.456832 + 2 0 0 2 -20.483171 -29.940328 -29.940328 39.397485 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252688 -1.562523 0.333124 -0.003028 -0.002980 -0.002796 + 2 C 0.301108 -0.273869 0.164367 -0.005717 0.014066 -0.033232 + 3 H -2.921988 -2.086178 -1.540785 0.002082 0.001214 0.006325 + 4 H -3.657159 -0.296397 1.154040 0.003041 -0.003263 -0.001753 + 5 H -2.162411 -3.261334 1.485606 -0.001174 0.003719 -0.002037 + 6 C 2.394437 -1.310466 1.097878 -0.002875 -0.002139 -0.008628 + 7 H 2.360182 -3.010067 2.223333 -0.000343 0.007888 0.002884 + 8 H 4.204575 -0.354636 0.960032 -0.000431 -0.000176 -0.000133 + 9 H 0.044242 1.293410 -3.118599 0.009739 -0.039541 -0.007078 + 10 C 0.357228 2.178973 -1.168608 -0.007732 0.020064 0.037763 + 11 H -0.992005 3.538111 -0.407179 0.007402 0.000976 0.011684 + 12 H 2.239681 3.024989 -1.214290 -0.000964 0.000171 -0.003000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.35812143563169 + neb: running bead 10 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 97.9 + Time prior to 1st pass: 97.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216320 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.906D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1153556 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3641107059 -2.76D+02 4.82D-03 4.81D-02 98.5 + d= 0,ls=0.0,diis 2 -156.3730663170 -8.96D-03 1.07D-03 8.78D-04 98.8 + d= 0,ls=0.0,diis 3 -156.3730636816 2.64D-06 5.80D-04 1.38D-03 99.1 + d= 0,ls=0.0,diis 4 -156.3732330441 -1.69D-04 1.65D-04 6.61D-05 99.4 + d= 0,ls=0.0,diis 5 -156.3732411918 -8.15D-06 4.77D-05 1.16D-05 99.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3732427319 -1.54D-06 8.72D-06 8.33D-08 100.0 + d= 0,ls=0.0,diis 7 -156.3732427468 -1.49D-08 3.84D-06 1.10D-08 100.3 + + + Total DFT energy = -156.373242746821 + One electron energy = -444.503492701740 + Coulomb energy = 193.517067110388 + Exchange-Corr. energy = -24.588202100979 + Nuclear repulsion energy = 119.201384945510 + + Numeric. integr. density = 31.999996898893 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010163D+01 + MO Center= 1.3D+00, -6.9D-01, 6.7D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985098 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.026428D-01 + MO Center= 1.2D-01, -1.5D-01, 6.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333148 2 C s 6 0.239429 1 C s + 45 0.239385 10 C s 30 0.199219 6 C s + 11 0.171767 2 C s 10 -0.162037 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902347D-01 + MO Center= -4.4D-01, 1.1D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461790 1 C s 45 -0.461588 10 C s + 1 -0.151398 1 C s 40 0.151336 10 C s + + Vector 7 Occ=2.000000D+00 E=-6.783564D-01 + MO Center= 3.9D-01, -2.7D-01, 2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416777 6 C s 6 -0.292672 1 C s + 45 -0.292998 10 C s 26 0.172647 6 C s + 25 -0.163781 6 C s 12 0.160262 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.206127D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464189 2 C s 30 -0.283498 6 C s + 6 -0.185780 1 C s 45 -0.185788 10 C s + 27 -0.175026 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.517850D-01 + MO Center= 4.5D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.211513 6 C py 3 -0.172501 1 C px + 13 0.161589 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.432368D-01 + MO Center= 1.8D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.193752 1 C py 42 -0.194527 10 C px + 12 -0.192453 2 C px 27 0.178821 6 C px + 23 -0.150698 5 H s 51 -0.150677 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.295918D-01 + MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210420 1 C pz 44 0.210084 10 C pz + 9 0.155156 1 C pz 48 0.155047 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842897D-01 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.233815 1 C pz 44 -0.233980 10 C pz + 9 0.187200 1 C pz 48 -0.187231 10 C pz + 21 0.162237 4 H s 38 0.162130 9 H s + 19 -0.160828 3 H s 49 -0.161005 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.691753D-01 + MO Center= 5.6D-02, -1.2D-01, 3.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.243251 10 C px 4 0.192805 1 C py + 46 0.191501 10 C px 23 -0.174401 5 H s + 51 0.174254 12 H s 24 -0.164930 5 H s + 52 0.164791 12 H s 28 -0.154218 6 C py + 8 0.152090 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.646583D-01 + MO Center= -8.0D-02, -5.7D-02, -4.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.225499 2 C px 3 -0.202877 1 C px + 27 -0.202495 6 C px 42 -0.176930 10 C px + 7 -0.157157 1 C px 46 -0.151651 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.344639D-01 + MO Center= 2.9D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226422 2 C py 43 -0.220016 10 C py + 3 -0.205823 1 C px 47 -0.172124 10 C py + 12 0.159197 2 C px 7 -0.157689 1 C px + 17 0.156465 2 C py 35 0.153453 7 H s + 37 -0.153443 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.416960D-01 + MO Center= 5.9D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.316714 6 C pz 29 0.292463 6 C pz + 18 0.260717 2 C pz 14 0.259045 2 C pz + 32 0.194883 6 C py 28 0.179977 6 C py + 17 0.160795 2 C py 13 0.159599 2 C py + + Vector 17 Occ=0.000000D+00 E= 3.569585D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.536307 6 C pz 18 0.517157 2 C pz + 32 -0.329513 6 C py 17 0.318240 2 C py + 14 0.313830 2 C pz 29 -0.287820 6 C pz + 22 -0.260995 4 H s 39 0.260743 9 H s + 20 0.258751 3 H s 50 -0.258980 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199265D-01 + MO Center= -1.8D-01, -1.1D-02, -9.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236370 1 C s 45 1.236211 10 C s + 24 -0.696000 5 H s 52 -0.695906 12 H s + 30 0.662173 6 C s 20 -0.621397 3 H s + 22 -0.619887 4 H s 39 -0.619985 9 H s + 50 -0.621149 11 H s 35 -0.526078 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.580465D-01 + MO Center= -2.6D-01, 2.6D-02, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.780519 5 H s 46 -0.779562 10 C px + 52 0.780205 12 H s 22 -0.664283 4 H s + 39 -0.665184 9 H s 20 -0.657446 3 H s + 50 -0.656080 11 H s 8 0.533526 1 C py + 35 0.453518 7 H s 37 0.453125 8 H s + + Vector 20 Occ=0.000000D+00 E= 1.658980D-01 + MO Center= 6.2D-01, -3.8D-01, 3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.956340 7 H s 37 -0.956581 8 H s + 32 0.636846 6 C py 6 0.536525 1 C s + 45 -0.536655 10 C s 24 0.515645 5 H s + 52 -0.516018 12 H s 8 0.489976 1 C py + 31 0.448299 6 C px 46 0.443434 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.829031D-01 + MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639418 1 C s 45 -1.639322 10 C s + 24 -0.812135 5 H s 52 0.811977 12 H s + 22 -0.761198 4 H s 39 0.759543 9 H s + 20 -0.753459 3 H s 50 0.755229 11 H s + 7 -0.313688 1 C px 47 -0.313239 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.944998D-01 + MO Center= 1.1D+00, -6.2D-01, 6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848954 6 C s 35 -1.092158 7 H s + 37 -1.091729 8 H s 6 -0.819221 1 C s + 45 -0.819715 10 C s 24 0.718887 5 H s + 52 0.719100 12 H s 16 -0.383822 2 C px + 31 0.297629 6 C px 46 -0.254093 10 C px + + Vector 23 Occ=0.000000D+00 E= 1.976117D-01 + MO Center= -8.2D-01, 2.9D-01, -4.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.940153 3 H s 22 -0.935868 4 H s + 39 0.935773 9 H s 50 -0.938663 11 H s + 9 0.822124 1 C pz 48 0.814858 10 C pz + 47 0.508841 10 C py 8 0.504473 1 C py + 18 -0.483307 2 C pz 17 -0.289872 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.036234D-01 + MO Center= -9.2D-01, 3.3D-01, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.995232 3 H s 50 0.995536 11 H s + 22 -0.987503 4 H s 39 -0.989304 9 H s + 9 0.789017 1 C pz 48 -0.784696 10 C pz + 47 -0.491179 10 C py 8 0.486094 1 C py + 5 0.205116 1 C pz 44 -0.203061 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354630D-01 + MO Center= 2.4D-01, -2.1D-01, 1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.051976 5 H s 52 -1.052120 12 H s + 46 0.870813 10 C px 35 -0.748805 7 H s + 37 0.748901 8 H s 8 0.567302 1 C py + 7 -0.552547 1 C px 22 -0.496315 4 H s + 39 0.497526 9 H s 20 -0.486584 3 H s + + Vector 26 Occ=0.000000D+00 E= 2.484785D-01 + MO Center= -2.2D-01, 7.7D-03, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837176 2 C s 6 -1.078616 1 C s + 45 -1.078583 10 C s 47 0.932549 10 C py + 7 -0.887183 1 C px 30 -0.702383 6 C s + 8 -0.615103 1 C py 16 -0.580553 2 C px + 48 -0.531485 10 C pz 18 -0.306640 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447400D-01 + MO Center= 2.6D-01, -2.2D-01, 1.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.805058 2 C py 7 1.299030 1 C px + 16 1.269571 2 C px 32 -1.137248 6 C py + 6 1.121735 1 C s 45 -1.121810 10 C s + 35 -1.105535 7 H s 37 1.105550 8 H s + 47 1.096589 10 C py 18 -0.807042 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363966D-01 + MO Center= 1.0D+00, -5.8D-01, 5.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.848981 6 C s 16 -2.507942 2 C px + 31 -2.354500 6 C px 15 -2.338601 2 C s + 18 -1.324279 2 C pz 33 -1.243328 6 C pz + 17 1.171899 2 C py 32 1.100136 6 C py + 8 -0.824133 1 C py 46 0.809386 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.484097D-01 + MO Center= -3.7D-01, 7.7D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.635044 10 C px 8 0.579477 1 C py + 42 0.473001 10 C px 4 -0.453606 1 C py + 9 -0.366877 1 C pz 23 0.361279 5 H s + 51 0.361266 12 H s 27 -0.284470 6 C px + 5 0.275035 1 C pz 15 -0.266909 2 C s + + + center of mass + -------------- + x = 0.17428194 y = -0.26141518 z = 0.09314234 + + moments of inertia (a.u.) + ------------------ + 218.714697665963 -25.427927041974 -26.306896330266 + -25.427927041974 253.103909651598 80.365447815239 + -26.306896330266 80.365447815239 337.642721481740 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161233 -2.279848 -2.279848 4.398464 + 1 0 1 0 0.075409 3.944960 3.944960 -7.814510 + 1 0 0 1 -0.085075 -1.221739 -1.221739 2.358403 + + 2 2 0 0 -19.134259 -70.284938 -70.284938 121.435617 + 2 1 1 0 0.341731 -7.735268 -7.735268 15.812267 + 2 1 0 1 0.230024 -8.014284 -8.014284 16.258593 + 2 0 2 0 -19.453894 -60.751408 -60.751408 102.048922 + 2 0 1 1 -0.813856 25.257176 25.257176 -51.328208 + 2 0 0 2 -20.328931 -33.384328 -33.384328 46.439725 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.226707 -1.608650 0.346475 0.000010 -0.000042 0.000044 + 2 C 0.337407 -0.337660 0.179230 -0.000016 0.000006 -0.000006 + 3 H -2.943952 -2.047265 -1.551153 -0.000013 0.000038 0.000001 + 4 H -3.604257 -0.345322 1.248940 0.000004 0.000004 -0.000009 + 5 H -2.129781 -3.363015 1.435774 -0.000001 -0.000001 -0.000018 + 6 C 2.398429 -1.300681 1.267579 0.000004 -0.000001 0.000006 + 7 H 2.336062 -3.053987 2.331375 -0.000010 -0.000010 0.000002 + 8 H 4.222276 -0.370436 1.133953 0.000006 0.000014 -0.000005 + 9 H -0.229424 1.776195 -3.269169 -0.000010 -0.000001 0.000008 + 10 C 0.387524 2.108087 -1.315387 0.000061 0.000004 -0.000011 + 11 H -0.916384 3.492716 -0.484430 -0.000024 -0.000017 -0.000020 + 12 H 2.284009 2.930033 -1.354268 -0.000010 0.000006 0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.21 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -156.37324274682101 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.4313808734136324 + i,c1(i)= 38 -1.2452838427476904 + i,c1(i)= 39 0.23578708257562653 + i,c1(i)= 40 4.4417009130070746E-002 + i,c1(i)= 41 0.18220140362023843 + i,c1(i)= 42 2.6757249219670265E-002 + i,c1(i)= 43 -2.7711926964608287 + i,c1(i)= 44 -2.3529773714611149 + i,c1(i)= 45 -1.4646321842557395 + i,c1(i)= 46 -4.0166358927668320 + i,c1(i)= 47 3.4864502868515210E-002 + i,c1(i)= 48 0.50102586022295570 + i,c1(i)= 49 -2.3861365228209541 + i,c1(i)= 50 -2.5586450016287392 + i,c1(i)= 51 1.8240556210035290 + i,c1(i)= 52 2.3583855004071133 + i,c1(i)= 53 -1.3759841621741282 + i,c1(i)= 54 -9.3420085915129819E-002 + i,c1(i)= 55 2.5229997509655848 + i,c1(i)= 56 -2.6927718493322343 + i,c1(i)= 57 1.4829463167257688 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 58 4.0803148174214297 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.4313808734136324 + i,c1(i)= 59 -0.24602848965387944 + i,c1(i)= 60 -0.23294852029749549 + i,c1(i)= 61 1.9472876882512700 + i,c1(i)= 38 -1.2452838427476904 + i,c1(i)= 39 0.23578708257562653 + i,c1(i)= 40 4.4417009130070746E-002 + i,c1(i)= 62 -2.0978530846714714 + i,c1(i)= 63 -2.0903870714558153 + i,c1(i)= 64 0.14152145989883722 + i,c1(i)= 65 2.6920243028984965 + i,c1(i)= 41 0.18220140362023843 + i,c1(i)= 42 2.6757249219670265E-002 + i,c1(i)= 43 -2.7711926964608287 + i,c1(i)= 44 -2.3529773714611149 + i,c1(i)= 45 -1.4646321842557395 + i,c1(i)= 46 -4.0166358927668320 + i,c1(i)= 66 -0.11077100234338702 + i,c1(i)= 67 -1.5087187963866702 + i,c1(i)= 68 3.8616569897396449 + i,c1(i)= 69 0.14727892392415326 + i,c1(i)= 70 1.9343405744086521 + i,c1(i)= 47 3.4864502868515210E-002 + i,c1(i)= 48 0.50102586022295570 + i,c1(i)= 71 3.6788095691418761 + i,c1(i)= 72 -0.25677342216884719 + i,c1(i)= 49 -2.3861365228209541 + i,c1(i)= 50 -2.5586450016287392 + i,c1(i)= 51 1.8240556210035290 + i,c1(i)= 52 2.3583855004071133 + i,c1(i)= 73 -2.4055870726837401 + i,c1(i)= 74 -1.2910619416498774 + i,c1(i)= 75 0.25064463863911324 + i,c1(i)= 76 7.9056149625802374E-002 + i,c1(i)= 77 0.11997927891041868 + i,c1(i)= 78 4.9920335866978909E-002 + i,c1(i)= 53 -1.3759841621741282 + i,c1(i)= 54 -9.3420085915129819E-002 + i,c1(i)= 55 2.5229997509655848 + i,c1(i)= 56 -2.6927718493322343 + i,c1(i)= 57 1.4829463167257688 + i,c1(i)= 58 4.0803148174214297 + i,c1(i)= 79 -2.7930275792114347 + i,c1(i)= 80 -2.3144062550010833 + i,c1(i)= 81 -1.4763812326797288 + i,c1(i)= 82 -3.9649695135736911 + i,c1(i)= 59 -0.24602848965387944 + i,c1(i)= 60 -0.23294852029749549 + i,c1(i)= 61 1.9472876882512700 + i,c1(i)= 62 -2.0978530846714714 + i,c1(i)= 63 -2.0903870714558153 + i,c1(i)= 83 -1.2905877745129531E-002 + i,c1(i)= 84 0.59632517141465757 + i,c1(i)= 85 -2.3533599181508014 + i,c1(i)= 86 -2.6616104702769490 + i,c1(i)= 87 1.7753612873636651 + i,c1(i)= 88 2.3629588556785026 + i,c1(i)= 64 0.14152145989883722 + i,c1(i)= 65 2.6920243028984965 + i,c1(i)= 66 -0.11077100234338702 + i,c1(i)= 67 -1.5087187963866702 + i,c1(i)= 68 3.8616569897396449 + i,c1(i)= 69 0.14727892392415326 + i,c1(i)= 89 -1.3670578221057117 + i,c1(i)= 90 7.1853453408300294E-002 + i,c1(i)= 91 2.4985425805060211 + i,c1(i)= 92 -2.7400779453015560 + i,c1(i)= 93 1.5870666910253615 + i,c1(i)= 70 1.9343405744086521 + i,c1(i)= 71 3.6788095691418761 + i,c1(i)= 72 -0.25677342216884719 + i,c1(i)= 94 4.0981593005858663 + i,c1(i)= 95 -0.26138162446541630 + i,c1(i)= 96 -5.8896321375440951E-002 + i,c1(i)= 73 -2.4055870726837401 + i,c1(i)= 74 -1.2910619416498774 + i,c1(i)= 75 0.25064463863911324 + i,c1(i)= 97 1.6768969372964935 + i,c1(i)= 98 -1.6110979642984353 + i,c1(i)= 99 -2.2338393627693947 + i,c1(i)= 100 0.17249866315100709 + i,c1(i)= 76 7.9056149625802374E-002 + i,c1(i)= 77 0.11997927891041868 + i,c1(i)= 78 4.9920335866978909E-002 + i,c1(i)= 79 -2.7930275792114347 + i,c1(i)= 80 -2.3144062550010833 + i,c1(i)= 81 -1.4763812326797288 + i,c1(i)= 101 2.6200584813588677 + i,c1(i)= 102 -0.26192818739379398 + i,c1(i)= 103 -1.4350177401475941 + i,c1(i)= 104 3.8157340632579095 + i,c1(i)= 82 -3.9649695135736911 + i,c1(i)= 83 -1.2905877745129531E-002 + i,c1(i)= 105 6.5266605090118265E-002 + i,c1(i)= 106 1.9790513555576723 + i,c1(i)= 84 0.59632517141465757 + i,c1(i)= 85 -2.3533599181508014 + i,c1(i)= 86 -2.6616104702769490 + i,c1(i)= 87 1.7753612873636651 + i,c1(i)= 107 3.5838410439166610 + i,c1(i)= 108 -0.39647431135444944 + i,c1(i)= 109 -2.3803466269383242 + i,c1(i)= 88 2.3629588556785026 + i,c1(i)= 89 -1.3670578221057117 + i,c1(i)= 110 -1.3364446404629322 + i,c1(i)= 111 0.26439835031241626 + i,c1(i)= 90 7.1853453408300294E-002 + i,c1(i)= 91 2.4985425805060211 + i,c1(i)= 92 -2.7400779453015560 + i,c1(i)= 93 1.5870666910253615 + i,c1(i)= 112 0.11669643802137795 + i,c1(i)= 113 5.3579330597680136E-002 + i,c1(i)= 114 6.5242310673964785E-002 + i,c1(i)= 115 -2.8149071837109809 + i,c1(i)= 94 4.0981593005858663 + i,c1(i)= 95 -0.26138162446541630 + i,c1(i)= 116 -2.2766548024063091 + i,c1(i)= 117 -1.4873663662358239 + i,c1(i)= 96 -5.8896321375440951E-002 + i,c1(i)= 97 1.6768969372964935 + i,c1(i)= 98 -1.6110979642984353 + i,c1(i)= 99 -2.2338393627693947 + i,c1(i)= 100 0.17249866315100709 + i,c1(i)= 118 -3.9138299461740167 + i,c1(i)= 119 -5.9700016278980396E-002 + i,c1(i)= 120 0.68942972785160195 + i,c1(i)= 121 -2.3212914024202789 + i,c1(i)= 122 -2.7618372209954813 + i,c1(i)= 123 1.7274248457816397 + i,c1(i)= 101 2.6200584813588677 + i,c1(i)= 102 -0.26192818739379398 + i,c1(i)= 103 -1.4350177401475941 + i,c1(i)= 104 3.8157340632579095 + i,c1(i)= 105 6.5266605090118265E-002 + i,c1(i)= 106 1.9790513555576723 + i,c1(i)= 124 2.3700114156146830 + i,c1(i)= 125 -1.3588549095263671 + i,c1(i)= 126 0.24357022218191815 + i,c1(i)= 127 2.4754527576824605 + i,c1(i)= 128 -2.7864235737789946 + i,c1(i)= 107 3.5838410439166610 + i,c1(i)= 108 -0.39647431135444944 + i,c1(i)= 109 -2.3803466269383242 + i,c1(i)= 129 1.6932639443647450 + i,c1(i)= 130 4.1163112594878442 + i,c1(i)= 131 -0.27685066144199821 + i,c1(i)= 110 -1.3364446404629322 + i,c1(i)= 111 0.26439835031241626 + i,c1(i)= 132 0.11105513039933931 + i,c1(i)= 133 1.4035428884959091 + i,c1(i)= 134 -1.1267310575305918 + i,c1(i)= 112 0.11669643802137795 + i,c1(i)= 113 5.3579330597680136E-002 + i,c1(i)= 114 6.5242310673964785E-002 + i,c1(i)= 115 -2.8149071837109809 + i,c1(i)= 135 -2.3780627838566439 + i,c1(i)= 136 0.20311597958594430 + i,c1(i)= 137 2.5488219261002252 + i,c1(i)= 138 -0.41335287435524593 + i,c1(i)= 116 -2.2766548024063091 + i,c1(i)= 117 -1.4873663662358239 + i,c1(i)= 118 -3.9138299461740167 + i,c1(i)= 119 -5.9700016278980396E-002 + i,c1(i)= 120 0.68942972785160195 + i,c1(i)= 139 -1.3623007503678919 + i,c1(i)= 140 3.7700672147168577 + i,c1(i)= 141 -1.3930446134459068E-002 + i,c1(i)= 142 2.0227471893575504 + i,c1(i)= 143 3.4910413776062623 + i,c1(i)= 121 -2.3212914024202789 + i,c1(i)= 122 -2.7618372209954813 + i,c1(i)= 144 -0.53275329374808511 + i,c1(i)= 145 -2.3552906328544005 + i,c1(i)= 123 1.7274248457816397 + i,c1(i)= 124 2.3700114156146830 + i,c1(i)= 125 -1.3588549095263671 + i,c1(i)= 126 0.24357022218191815 + i,c1(i)= 146 -1.3816955392462764 + i,c1(i)= 147 0.27778411385565810 + i,c1(i)= 148 0.15533710905023485 + i,c1(i)= 149 -1.4213225582698028E-002 + i,c1(i)= 127 2.4754527576824605 + i,c1(i)= 128 -2.7864235737789946 + i,c1(i)= 129 1.6932639443647450 + i,c1(i)= 130 4.1163112594878442 + i,c1(i)= 150 7.7950581534176402E-002 + i,c1(i)= 151 -2.8368016954601734 + i,c1(i)= 152 -2.2391765710999545 + i,c1(i)= 131 -0.27685066144199821 + i,c1(i)= 132 0.11105513039933931 + i,c1(i)= 153 -1.4980968615026209 + i,c1(i)= 154 -3.8628659827054967 + i,c1(i)= 133 1.4035428884959091 + i,c1(i)= 134 -1.1267310575305918 + i,c1(i)= 135 -2.3780627838566439 + i,c1(i)= 136 0.20311597958594430 + i,c1(i)= 137 2.5488219261002252 + i,c1(i)= 155 -0.10616874078623330 + i,c1(i)= 156 0.78180269937029412 + i,c1(i)= 157 -2.2894589163362999 + i,c1(i)= 158 -2.8611510657374537 + i,c1(i)= 159 1.6797410348855606 + i,c1(i)= 160 2.3778903771057927 + i,c1(i)= 138 -0.41335287435524593 + i,c1(i)= 139 -1.3623007503678919 + i,c1(i)= 161 -1.3508931394433799 + i,c1(i)= 162 0.41743473410559856 + i,c1(i)= 140 3.7700672147168577 + i,c1(i)= 141 -1.3930446134459068E-002 + i,c1(i)= 142 2.0227471893575504 + i,c1(i)= 143 3.4910413776062623 + i,c1(i)= 163 2.4528187174042344 + i,c1(i)= 164 -2.8324490464258059 + i,c1(i)= 165 1.8001534907173919 + i,c1(i)= 166 4.1345657103023372 + i,c1(i)= 144 -0.53275329374808511 + i,c1(i)= 145 -2.3552906328544005 + i,c1(i)= 167 -0.29235833247359511 + i,c1(i)= 168 0.27963966645836152 + i,c1(i)= 146 -1.3816955392462764 + i,c1(i)= 147 0.27778411385565810 + i,c1(i)= 148 0.15533710905023485 + i,c1(i)= 149 -1.4213225582698028E-002 + i,c1(i)= 169 1.1292010737467226 + i,c1(i)= 170 -0.64316022196447897 + i,c1(i)= 171 -2.5225432482017820 + i,c1(i)= 172 0.23361333374847054 + i,c1(i)= 150 7.7950581534176402E-002 + i,c1(i)= 151 -2.8368016954601734 + i,c1(i)= 152 -2.2391765710999545 + i,c1(i)= 173 2.4778284596019118 + i,c1(i)= 174 -0.56486672862037968 + i,c1(i)= 175 -1.2899117827413145 + i,c1(i)= 153 -1.4980968615026209 + i,c1(i)= 154 -3.8628659827054967 + i,c1(i)= 176 3.7244857254893677 + i,c1(i)= 177 -9.2189074822550496E-002 + i,c1(i)= 155 -0.10616874078623330 + i,c1(i)= 156 0.78180269937029412 + i,c1(i)= 157 -2.2894589163362999 + i,c1(i)= 158 -2.8611510657374537 + i,c1(i)= 178 2.0661047073743815 + i,c1(i)= 179 3.3989646642674685 + i,c1(i)= 180 -0.66789164054439865 + i,c1(i)= 181 -2.3299626446220576 + i,c1(i)= 159 1.6797410348855606 + i,c1(i)= 160 2.3778903771057927 + i,c1(i)= 161 -1.3508931394433799 + i,c1(i)= 182 -1.4266639830948882 + i,c1(i)= 183 0.29157856037803559 + i,c1(i)= 184 0.19267460903247025 + i,c1(i)= 162 0.41743473410559856 + i,c1(i)= 163 2.4528187174042344 + i,c1(i)= 185 -8.0558657543264051E-002 + i,c1(i)= 186 9.7967963585602558E-002 + i,c1(i)= 164 -2.8324490464258059 + i,c1(i)= 165 1.8001534907173919 + i,c1(i)= 166 4.1345657103023372 + i,c1(i)= 167 -0.29235833247359511 + i,c1(i)= 187 -2.8581455932630924 + i,c1(i)= 188 -2.2014111487107448 + i,c1(i)= 189 -1.5088762520589880 + i,c1(i)= 190 -3.8120289708148132 + i,c1(i)= 168 0.27963966645836152 + i,c1(i)= 169 1.1292010737467226 + i,c1(i)= 170 -0.64316022196447897 + i,c1(i)= 171 -2.5225432482017820 + i,c1(i)= 172 0.23361333374847054 + i,c1(i)= 191 -0.15292246773594340 + i,c1(i)= 192 0.87408389382482188 + i,c1(i)= 193 -2.2579104969175496 + i,c1(i)= 194 -2.9604579539213072 + i,c1(i)= 195 1.6318984345265983 + i,c1(i)= 173 2.4778284596019118 + i,c1(i)= 174 -0.56486672862037968 + i,c1(i)= 196 2.3835224858675765 + i,c1(i)= 197 -1.3415309614532114 + i,c1(i)= 175 -1.2899117827413145 + i,c1(i)= 176 3.7244857254893677 + i,c1(i)= 177 -9.2189074822550496E-002 + i,c1(i)= 178 2.0661047073743815 + i,c1(i)= 198 0.58911913292560913 + i,c1(i)= 199 2.4301304737476848 + i,c1(i)= 200 -2.8776185644085790 + i,c1(i)= 201 1.9057498332250962 + i,c1(i)= 202 4.1523051078929214 + i,c1(i)= 179 3.3989646642674685 + i,c1(i)= 180 -0.66789164054439865 + i,c1(i)= 181 -2.3299626446220576 + i,c1(i)= 182 -1.4266639830948882 + i,c1(i)= 183 0.29157856037803559 + i,c1(i)= 184 0.19267460903247025 + i,c1(i)= 203 -0.30783942076313475 + i,c1(i)= 204 0.44808712425319619 + i,c1(i)= 205 0.85742888164876718 + i,c1(i)= 206 -0.15886282347281538 + i,c1(i)= 207 -2.6693620951903507 + i,c1(i)= 185 -8.0558657543264051E-002 + i,c1(i)= 186 9.7967963585602558E-002 + i,c1(i)= 208 0.26452790438147994 + i,c1(i)= 209 2.4034980644220743 + i,c1(i)= 187 -2.8581455932630924 + i,c1(i)= 188 -2.2014111487107448 + i,c1(i)= 189 -1.5088762520589880 + i,c1(i)= 190 -3.8120289708148132 + i,c1(i)= 210 -0.71718124486007606 + i,c1(i)= 211 -1.2165648761931189 + i,c1(i)= 212 3.6779528487333657 + i,c1(i)= 213 -0.17116224512659167 + i,c1(i)= 191 -0.15292246773594340 + i,c1(i)= 192 0.87408389382482188 + i,c1(i)= 193 -2.2579104969175496 + i,c1(i)= 214 2.1092251378740978 + i,c1(i)= 215 3.3064280345472259 + i,c1(i)= 216 -0.80298433824768511 + i,c1(i)= 217 -2.3043626622412958 + i,c1(i)= 194 -2.9604579539213072 + i,c1(i)= 195 1.6318984345265983 + i,c1(i)= 196 2.3835224858675765 + i,c1(i)= 197 -1.3415309614532114 + i,c1(i)= 198 0.58911913292560913 + i,c1(i)= 218 -1.4713499720087673 + i,c1(i)= 219 0.30578168987954879 + i,c1(i)= 220 0.22870893796808411 + i,c1(i)= 221 -0.14545696528401786 + i,c1(i)= 222 0.12529445682824322 + i,c1(i)= 199 2.4301304737476848 + i,c1(i)= 200 -2.8776185644085790 + i,c1(i)= 201 1.9057498332250962 + i,c1(i)= 223 -2.8789388771197379 + i,c1(i)= 224 -2.1633585352386802 + i,c1(i)= 225 -1.5197045379049254 + i,c1(i)= 202 4.1523051078929214 + i,c1(i)= 203 -0.30783942076313475 + i,c1(i)= 204 0.44808712425319619 + i,c1(i)= 226 -3.7613189105019660 + i,c1(i)= 227 -0.19996119712811058 + i,c1(i)= 228 0.96627331121518512 + i,c1(i)= 205 0.85742888164876718 + i,c1(i)= 206 -0.15886282347281538 + i,c1(i)= 207 -2.6693620951903507 + i,c1(i)= 208 0.26452790438147994 + i,c1(i)= 209 2.4034980644220743 + i,c1(i)= 229 -2.2266461441640271 + i,c1(i)= 230 -3.0597578855470409 + i,c1(i)= 231 1.5838970447047531 + i,c1(i)= 210 -0.71718124486007606 + i,c1(i)= 211 -1.2165648761931189 + i,c1(i)= 212 3.6779528487333657 + i,c1(i)= 213 -0.17116224512659167 + i,c1(i)= 214 2.1092251378740978 + i,c1(i)= 215 3.3064280345472259 + i,c1(i)= 216 -0.80298433824768511 + i,c1(i)= 217 -2.3043626622412958 + i,c1(i)= 218 -1.4713499720087673 + i,c1(i)= 219 0.30578168987954879 + i,c1(i)= 220 0.22870893796808411 + i,c1(i)= 221 -0.14545696528401786 + i,c1(i)= 222 0.12529445682824322 + i,c1(i)= 223 -2.8789388771197379 + i,c1(i)= 224 -2.1633585352386802 + i,c1(i)= 225 -1.5197045379049254 + i,c1(i)= 226 -3.7613189105019660 + i,c1(i)= 227 -0.19996119712811058 + i,c1(i)= 228 0.96627331121518512 + i,c1(i)= 229 -2.2266461441640271 + i,c1(i)= 230 -3.0597578855470409 + i,c1(i)= 231 1.5838970447047531 + i,c1(i)= 232 2.3869077419000333 + i,c1(i)= 233 -1.3307683755558617 + i,c1(i)= 234 0.75862341864194971 + i,c1(i)= 235 2.4073880267128107 + i,c1(i)= 236 -2.9219321277273145 + i,c1(i)= 237 2.0100529718878573 + i,c1(i)= 238 4.1695294522595985 + i,c1(i)= 239 -0.32329392631061715 + i,c1(i)= 240 0.61639750378384295 + i,c1(i)= 241 0.58822631220204347 + i,c1(i)= 242 0.32616113794439822 + i,c1(i)= 243 -2.8185193248223492 + i,c1(i)= 244 0.29585969148497243 + i,c1(i)= 245 2.3258307405607139 + i,c1(i)= 232 2.3869077419000333 + i,c1(i)= 246 -0.87029642307433508 + i,c1(i)= 247 -1.1422600307233055 + i,c1(i)= 248 3.6304685844488525 + i,c1(i)= 249 -0.25084995704658242 + i,c1(i)= 250 2.1521084808566995 + i,c1(i)= 233 -1.3307683755558617 + i,c1(i)= 234 0.75862341864194971 + i,c1(i)= 251 3.2134314884455346 + i,c1(i)= 252 -0.93803138685794440 + i,c1(i)= 253 -2.2786676485207122 + i,c1(i)= 254 -1.5163962034293843 + i,c1(i)= 235 2.4073880267128107 + i,c1(i)= 236 -2.9219321277273145 + i,c1(i)= 237 2.0100529718878573 + i,c1(i)= 255 0.31977197565237747 + i,c1(i)= 256 0.26480939614007126 + i,c1(i)= 238 4.1695294522595985 + i,c1(i)= 239 -0.32329392631061715 + i,c1(i)= 257 -0.21007835926681512 + i,c1(i)= 258 0.14950494628039301 + i,c1(i)= 259 -2.9000247671646808 + i,c1(i)= 260 -2.1250908960392967 + i,c1(i)= 261 -1.5304176865600232 + i,c1(i)= 262 -3.7100608828322503 + i,c1(i)= 240 0.61639750378384295 + i,c1(i)= 241 0.58822631220204347 + i,c1(i)= 242 0.32616113794439822 + i,c1(i)= 243 -2.8185193248223492 + i,c1(i)= 244 0.29585969148497243 + i,c1(i)= 245 2.3258307405607139 + i,c1(i)= 263 -0.24747156237591972 + i,c1(i)= 264 1.0591402965761558 + i,c1(i)= 265 -2.1950404246402426 + i,c1(i)= 246 -0.87029642307433508 + i,c1(i)= 247 -1.1422600307233055 + i,c1(i)= 248 3.6304685844488525 + i,c1(i)= 266 -3.1596530827817380 + i,c1(i)= 267 1.5354380426834402 + i,c1(i)= 268 2.3904447152231341 + i,c1(i)= 249 -0.25084995704658242 + i,c1(i)= 250 2.1521084808566995 + i,c1(i)= 251 3.2134314884455346 + i,c1(i)= 269 -1.3202503271417234 + i,c1(i)= 270 0.92817688799180742 + i,c1(i)= 271 2.3843013143929510 + i,c1(i)= 252 -0.93803138685794440 + i,c1(i)= 253 -2.2786676485207122 + i,c1(i)= 254 -1.5163962034293843 + i,c1(i)= 255 0.31977197565237747 + i,c1(i)= 272 -2.9661472636535637 + i,c1(i)= 273 2.1152907904584266 + i,c1(i)= 274 4.1868730988888965 + i,c1(i)= 275 -0.33883496651000999 + i,c1(i)= 256 0.26480939614007126 + i,c1(i)= 257 -0.21007835926681512 + i,c1(i)= 258 0.14950494628039301 + i,c1(i)= 259 -2.9000247671646808 + i,c1(i)= 276 0.78611061543505945 + i,c1(i)= 277 0.31790792761246689 + i,c1(i)= 278 0.81062526458361805 + i,c1(i)= 279 -2.9680296329227582 + i,c1(i)= 260 -2.1250908960392967 + i,c1(i)= 261 -1.5304176865600232 + i,c1(i)= 262 -3.7100608828322503 + i,c1(i)= 263 -0.24747156237591972 + i,c1(i)= 280 0.32693244892801798 + i,c1(i)= 281 2.2498587333551727 + i,c1(i)= 282 -1.0218277672411675 + i,c1(i)= 283 -1.0676261145171635 + i,c1(i)= 264 1.0591402965761558 + i,c1(i)= 265 -2.1950404246402426 + i,c1(i)= 266 -3.1596530827817380 + i,c1(i)= 267 1.5354380426834402 + i,c1(i)= 268 2.3904447152231341 + i,c1(i)= 284 3.5835065240591195 + i,c1(i)= 285 -0.32992842140904177 + i,c1(i)= 286 2.1953529551231257 + i,c1(i)= 287 3.1199451057998635 + i,c1(i)= 269 -1.3202503271417234 + i,c1(i)= 270 0.92817688799180742 + i,c1(i)= 271 2.3843013143929510 + i,c1(i)= 288 -1.0743112797094478 + i,c1(i)= 289 -2.2526875407806646 + i,c1(i)= 290 -1.5625231623702143 + i,c1(i)= 272 -2.9661472636535637 + i,c1(i)= 273 2.1152907904584266 + i,c1(i)= 291 0.33312373023915298 + i,c1(i)= 292 0.30110824202117831 + i,c1(i)= 293 -0.27386901197574254 + i,c1(i)= 294 0.16436742436107005 + i,c1(i)= 274 4.1868730988888965 + i,c1(i)= 275 -0.33883496651000999 + i,c1(i)= 276 0.78611061543505945 + i,c1(i)= 277 0.31790792761246689 + i,c1(i)= 295 -2.9219884757745174 + i,c1(i)= 296 -2.0861781796579582 + i,c1(i)= 278 0.81062526458361805 + i,c1(i)= 279 -2.9680296329227582 + i,c1(i)= 297 -1.5407854236426028 + i,c1(i)= 298 -3.6571589530919311 + i,c1(i)= 299 -0.29639683519065441 + i,c1(i)= 300 1.1540399858489481 + i,c1(i)= 301 -2.1624106048056708 + i,c1(i)= 280 0.32693244892801798 + i,c1(i)= 281 2.2498587333551727 + i,c1(i)= 282 -1.0218277672411675 + i,c1(i)= 283 -1.0676261145171635 + i,c1(i)= 284 3.5835065240591195 + i,c1(i)= 285 -0.32992842140904177 + i,c1(i)= 302 -3.2613340768433243 + i,c1(i)= 303 1.4856062040637235 + i,c1(i)= 304 2.3944368404181642 + i,c1(i)= 305 -1.3104658911772196 + i,c1(i)= 286 2.1953529551231257 + i,c1(i)= 287 3.1199451057998635 + i,c1(i)= 288 -1.0743112797094478 + i,c1(i)= 306 1.0978779082422156 + i,c1(i)= 307 2.3601818062181357 + i,c1(i)= 289 -2.2526875407806646 + i,c1(i)= 290 -1.5625231623702143 + i,c1(i)= 308 -3.0100671174023557 + i,c1(i)= 309 2.2233326487524203 + i,c1(i)= 310 4.2045746523060572 + i,c1(i)= 311 -0.35463561066513438 + i,c1(i)= 291 0.33312373023915298 + i,c1(i)= 292 0.30110824202117831 + i,c1(i)= 293 -0.27386901197574254 + i,c1(i)= 294 0.16436742436107005 + i,c1(i)= 312 0.96003192344798416 + i,c1(i)= 313 4.4242097594332536E-002 + i,c1(i)= 295 -2.9219884757745174 + i,c1(i)= 296 -2.0861781796579582 + i,c1(i)= 314 1.2934098868888546 + i,c1(i)= 315 -3.1185991764283960 + i,c1(i)= 316 0.35722811738972260 + i,c1(i)= 317 2.1789726761170911 + i,c1(i)= 297 -1.5407854236426028 + i,c1(i)= 298 -3.6571589530919311 + i,c1(i)= 299 -0.29639683519065441 + i,c1(i)= 300 1.1540399858489481 + i,c1(i)= 318 -1.1686076092657194 + i,c1(i)= 319 -0.99200498610203658 + i,c1(i)= 301 -2.1624106048056708 + i,c1(i)= 302 -3.2613340768433243 + i,c1(i)= 320 3.5381110753537293 + i,c1(i)= 321 -0.40717914309890635 + i,c1(i)= 322 2.2396808232410246 + i,c1(i)= 323 3.0249892135222538 + i,c1(i)= 303 1.4856062040637235 + i,c1(i)= 304 2.3944368404181642 + i,c1(i)= 305 -1.3104658911772196 + i,c1(i)= 306 1.0978779082422156 + i,c1(i)= 324 -1.2142897052846833 + i,c1(i)= 325 -2.2267074330406174 + i,c1(i)= 326 -1.6086501213110445 + i,c1(i)= 307 2.3601818062181357 + i,c1(i)= 308 -3.0100671174023557 + i,c1(i)= 309 2.2233326487524203 + i,c1(i)= 310 4.2045746523060572 + i,c1(i)= 327 0.34647548482592849 + i,c1(i)= 328 0.33740708790228535 + i,c1(i)= 329 -0.33765966468467007 + i,c1(i)= 330 0.17922990244174708 + i,c1(i)= 331 -2.9439521843843539 + i,c1(i)= 332 -2.0472654632766201 + i,c1(i)= 333 -1.5511531607251823 + i,c1(i)= 311 -0.35463561066513438 + i,c1(i)= 312 0.96003192344798416 + i,c1(i)= 313 4.4242097594332536E-002 + i,c1(i)= 314 1.2934098868888546 + i,c1(i)= 315 -3.1185991764283960 + i,c1(i)= 316 0.35722811738972260 + i,c1(i)= 334 -3.6042570233516118 + i,c1(i)= 335 -0.34532210800538921 + i,c1(i)= 336 1.2489396751217403 + i,c1(i)= 317 2.1789726761170911 + i,c1(i)= 318 -1.1686076092657194 + i,c1(i)= 319 -0.99200498610203658 + i,c1(i)= 320 3.5381110753537293 + i,c1(i)= 321 -0.40717914309890635 + i,c1(i)= 322 2.2396808232410246 + i,c1(i)= 337 -2.1297807849710995 + i,c1(i)= 338 -3.3630150709049111 + i,c1(i)= 339 1.4357743654440067 + i,c1(i)= 340 2.3984289656131943 + i,c1(i)= 341 -1.3006814552127157 + i,c1(i)= 323 3.0249892135222538 + i,c1(i)= 324 -1.2142897052846833 + i,c1(i)= 325 -2.2267074330406174 + i,c1(i)= 326 -1.6086501213110445 + i,c1(i)= 342 1.2675789284926242 + i,c1(i)= 343 2.3360622980433199 + i,c1(i)= 344 -3.0539869711511471 + i,c1(i)= 345 2.3313745070464140 + i,c1(i)= 327 0.34647548482592849 + i,c1(i)= 328 0.33740708790228535 + i,c1(i)= 346 4.2222762057232179 + i,c1(i)= 347 -0.37043625482025877 + i,c1(i)= 348 1.1339532314609091 + i,c1(i)= 349 -0.22942373242380210 + i,c1(i)= 329 -0.33765966468467007 + i,c1(i)= 330 0.17922990244174708 + i,c1(i)= 331 -2.9439521843843539 + i,c1(i)= 332 -2.0472654632766201 + i,c1(i)= 350 1.7761945091940916 + i,c1(i)= 351 -3.2691687199340347 + i,c1(i)= 333 -1.5511531607251823 + i,c1(i)= 334 -3.6042570233516118 + i,c1(i)= 352 0.38752378585142722 + i,c1(i)= 353 2.1080866188790086 + i,c1(i)= 354 -1.3153874512902717 + i,c1(i)= 355 -0.91638385768690944 + i,c1(i)= 335 -0.34532210800538921 + i,c1(i)= 336 1.2489396751217403 + i,c1(i)= 337 -2.1297807849710995 + i,c1(i)= 338 -3.3630150709049111 + i,c1(i)= 356 3.4927156266483386 + i,c1(i)= 357 -0.48442986478877104 + i,c1(i)= 358 2.2840086913589235 + i,c1(i)= 339 1.4357743654440067 + i,c1(i)= 340 2.3984289656131943 + i,c1(i)= 341 -1.3006814552127157 + i,c1(i)= 359 2.9300333212446446 + i,c1(i)= 360 -1.3542681308599187 + i,c1(i)= 342 1.2675789284926242 + i,c1(i)= 343 2.3360622980433199 + i,c1(i)= 344 -3.0539869711511471 + i,c1(i)= 345 2.3313745070464140 + i,c1(i)= 346 4.2222762057232179 + i,c1(i)= 347 -0.37043625482025877 + i,c1(i)= 348 1.1339532314609091 + i,c1(i)= 349 -0.22942373242380210 + i,c1(i)= 350 1.7761945091940916 + i,c1(i)= 351 -3.2691687199340347 + i,c1(i)= 352 0.38752378585142722 + i,c1(i)= 353 2.1080866188790086 + i,c1(i)= 354 -1.3153874512902717 + i,c1(i)= 355 -0.91638385768690944 + i,c1(i)= 356 3.4927156266483386 + i,c1(i)= 357 -0.48442986478877104 + i,c1(i)= 358 2.2840086913589235 + i,c1(i)= 359 2.9300333212446446 + i,c1(i)= 360 -1.3542681308599187 + + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.4313808734136324 + i,c1(i)= 38 -1.2452838427476904 + i,c1(i)= 39 0.23578708257562653 + i,c1(i)= 40 4.4417009130070746E-002 + i,c1(i)= 41 0.18220140362023843 + i,c1(i)= 42 2.6757249219670265E-002 + i,c1(i)= 43 -2.7711926964608287 + i,c1(i)= 44 -2.3529773714611149 + i,c1(i)= 45 -1.4646321842557395 + i,c1(i)= 46 -4.0166358927668320 + i,c1(i)= 47 3.4864502868515210E-002 + i,c1(i)= 48 0.50102586022295570 + i,c1(i)= 49 -2.3861365228209541 + i,c1(i)= 50 -2.5586450016287392 + i,c1(i)= 51 1.8240556210035290 + i,c1(i)= 52 2.3583855004071133 + i,c1(i)= 53 -1.3759841621741282 + i,c1(i)= 54 -9.3420085915129819E-002 + i,c1(i)= 55 2.5229997509655848 + i,c1(i)= 56 -2.6927718493322343 + i,c1(i)= 57 1.4829463167257688 + i,c1(i)= 58 4.0803148174214297 + i,c1(i)= 59 -0.24602848965387944 + i,c1(i)= 60 -0.23294852029749549 + i,c1(i)= 61 1.9472876882512700 + i,c1(i)= 62 -2.0978530846714714 + i,c1(i)= 63 -2.0903870714558153 + i,c1(i)= 64 0.14152145989883722 + i,c1(i)= 65 2.6920243028984965 + i,c1(i)= 66 -0.11077100234338702 + i,c1(i)= 67 -1.5087187963866702 + i,c1(i)= 68 3.8616569897396449 + i,c1(i)= 69 0.14727892392415326 + i,c1(i)= 70 1.9343405744086521 + i,c1(i)= 71 3.6788095691418761 + i,c1(i)= 72 -0.25677342216884719 i,c1(i)= 2 -1.1995057438455035 + + i,c1(i)= 73 -2.4055870726837401 + i,c1(i)= 74 -1.2910619416498774 + i,c1(i)= 75 0.25064463863911324 + i,c1(i)= 76 7.9056149625802374E-002 + i,c1(i)= 77 0.11997927891041868 + i,c1(i)= 78 4.9920335866978909E-002 + i,c1(i)= 79 -2.7930275792114347 + i,c1(i)= 80 -2.3144062550010833 + i,c1(i)= 81 -1.4763812326797288 + i,c1(i)= 82 -3.9649695135736911 + i,c1(i)= 83 -1.2905877745129531E-002 + i,c1(i)= 84 0.59632517141465757 + i,c1(i)= 85 -2.3533599181508014 + i,c1(i)= 86 -2.6616104702769490 + i,c1(i)= 87 1.7753612873636651 + i,c1(i)= 88 2.3629588556785026 + i,c1(i)= 89 -1.3670578221057117 + i,c1(i)= 90 7.1853453408300294E-002 + i,c1(i)= 91 2.4985425805060211 + i,c1(i)= 92 -2.7400779453015560 + i,c1(i)= 93 1.5870666910253615 + i,c1(i)= 94 4.0981593005858663 + i,c1(i)= 95 -0.26138162446541630 + i,c1(i)= 96 -5.8896321375440951E-002 + i,c1(i)= 97 1.6768969372964935 + i,c1(i)= 98 -1.6110979642984353 + i,c1(i)= 99 -2.2338393627693947 + i,c1(i)= 100 0.17249866315100709 + i,c1(i)= 101 2.6200584813588677 + i,c1(i)= 102 -0.26192818739379398 + i,c1(i)= 103 -1.4350177401475941 + i,c1(i)= 104 3.8157340632579095 + i,c1(i)= 105 6.5266605090118265E-002 + i,c1(i)= 106 1.9790513555576723 + i,c1(i)= 107 3.5838410439166610 + i,c1(i)= 108 -0.39647431135444944 + i,c1(i)= 109 -2.3803466269383242 + i,c1(i)= 110 -1.3364446404629322 + i,c1(i)= 111 0.26439835031241626 + i,c1(i)= 112 0.11669643802137795 + i,c1(i)= 113 5.3579330597680136E-002 + i,c1(i)= 114 6.5242310673964785E-002 + i,c1(i)= 115 -2.8149071837109809 + i,c1(i)= 116 -2.2766548024063091 + i,c1(i)= 117 -1.4873663662358239 + i,c1(i)= 118 -3.9138299461740167 + i,c1(i)= 119 -5.9700016278980396E-002 + i,c1(i)= 120 0.68942972785160195 + i,c1(i)= 121 -2.3212914024202789 + i,c1(i)= 122 -2.7618372209954813 + i,c1(i)= 123 1.7274248457816397 + i,c1(i)= 124 2.3700114156146830 + i,c1(i)= 125 -1.3588549095263671 + i,c1(i)= 126 0.24357022218191815 + i,c1(i)= 127 2.4754527576824605 + i,c1(i)= 128 -2.7864235737789946 + i,c1(i)= 129 1.6932639443647450 + i,c1(i)= 130 4.1163112594878442 + i,c1(i)= 131 -0.27685066144199821 + i,c1(i)= 132 0.11105513039933931 + i,c1(i)= 133 1.4035428884959091 + i,c1(i)= 134 -1.1267310575305918 + i,c1(i)= 135 -2.3780627838566439 + i,c1(i)= 136 0.20311597958594430 + i,c1(i)= 137 2.5488219261002252 + i,c1(i)= 138 -0.41335287435524593 + i,c1(i)= 139 -1.3623007503678919 + i,c1(i)= 140 3.7700672147168577 + i,c1(i)= 141 -1.3930446134459068E-002 + i,c1(i)= 142 2.0227471893575504 + i,c1(i)= 143 3.4910413776062623 + i,c1(i)= 144 -0.53275329374808511 + i,c1(i)= 145 -2.3552906328544005 + i,c1(i)= 146 -1.3816955392462764 + i,c1(i)= 147 0.27778411385565810 + i,c1(i)= 148 0.15533710905023485 + i,c1(i)= 149 -1.4213225582698028E-002 + i,c1(i)= 150 7.7950581534176402E-002 + i,c1(i)= 151 -2.8368016954601734 + i,c1(i)= 152 -2.2391765710999545 + i,c1(i)= 153 -1.4980968615026209 + i,c1(i)= 154 -3.8628659827054967 + i,c1(i)= 155 -0.10616874078623330 + i,c1(i)= 156 0.78180269937029412 + i,c1(i)= 157 -2.2894589163362999 + i,c1(i)= 158 -2.8611510657374537 + i,c1(i)= 159 1.6797410348855606 + i,c1(i)= 160 2.3778903771057927 + i,c1(i)= 161 -1.3508931394433799 + i,c1(i)= 162 0.41743473410559856 + i,c1(i)= 163 2.4528187174042344 + i,c1(i)= 164 -2.8324490464258059 + i,c1(i)= 165 1.8001534907173919 + i,c1(i)= 166 4.1345657103023372 + i,c1(i)= 167 -0.29235833247359511 + i,c1(i)= 168 0.27963966645836152 + i,c1(i)= 169 1.1292010737467226 + i,c1(i)= 170 -0.64316022196447897 + i,c1(i)= 171 -2.5225432482017820 + i,c1(i)= 172 0.23361333374847054 + i,c1(i)= 173 2.4778284596019118 + i,c1(i)= 174 -0.56486672862037968 + i,c1(i)= 175 -1.2899117827413145 + i,c1(i)= 176 3.7244857254893677 + i,c1(i)= 177 -9.2189074822550496E-002 + i,c1(i)= 178 2.0661047073743815 + i,c1(i)= 179 3.3989646642674685 + i,c1(i)= 180 -0.66789164054439865 + i,c1(i)= 181 -2.3299626446220576 + i,c1(i)= 182 -1.4266639830948882 + i,c1(i)= 183 0.29157856037803559 + i,c1(i)= 184 0.19267460903247025 + i,c1(i)= 185 -8.0558657543264051E-002 + i,c1(i)= 186 9.7967963585602558E-002 + i,c1(i)= 187 -2.8581455932630924 + i,c1(i)= 188 -2.2014111487107448 + i,c1(i)= 189 -1.5088762520589880 + i,c1(i)= 190 -3.8120289708148132 + i,c1(i)= 191 -0.15292246773594340 + i,c1(i)= 192 0.87408389382482188 + i,c1(i)= 193 -2.2579104969175496 + i,c1(i)= 194 -2.9604579539213072 + i,c1(i)= 195 1.6318984345265983 + i,c1(i)= 196 2.3835224858675765 + i,c1(i)= 197 -1.3415309614532114 + i,c1(i)= 198 0.58911913292560913 + i,c1(i)= 199 2.4301304737476848 + i,c1(i)= 200 -2.8776185644085790 + i,c1(i)= 201 1.9057498332250962 + i,c1(i)= 202 4.1523051078929214 + i,c1(i)= 203 -0.30783942076313475 + i,c1(i)= 204 0.44808712425319619 + i,c1(i)= 205 0.85742888164876718 + i,c1(i)= 206 -0.15886282347281538 + i,c1(i)= 207 -2.6693620951903507 + i,c1(i)= 208 0.26452790438147994 + i,c1(i)= 209 2.4034980644220743 + i,c1(i)= 210 -0.71718124486007606 + i,c1(i)= 211 -1.2165648761931189 + i,c1(i)= 212 3.6779528487333657 + i,c1(i)= 213 -0.17116224512659167 + i,c1(i)= 214 2.1092251378740978 + i,c1(i)= 215 3.3064280345472259 + i,c1(i)= 216 -0.80298433824768511 + i,c1(i)= 217 -2.3043626622412958 + i,c1(i)= 218 -1.4713499720087673 + i,c1(i)= 219 0.30578168987954879 + i,c1(i)= 220 0.22870893796808411 + i,c1(i)= 221 -0.14545696528401786 + i,c1(i)= 222 0.12529445682824322 + i,c1(i)= 223 -2.8789388771197379 + i,c1(i)= 224 -2.1633585352386802 + i,c1(i)= 225 -1.5197045379049254 + i,c1(i)= 226 -3.7613189105019660 + i,c1(i)= 227 -0.19996119712811058 + i,c1(i)= 228 0.96627331121518512 + i,c1(i)= 229 -2.2266461441640271 + i,c1(i)= 230 -3.0597578855470409 + i,c1(i)= 231 1.5838970447047531 + i,c1(i)= 232 2.3869077419000333 + i,c1(i)= 233 -1.3307683755558617 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 234 0.75862341864194971 + i,c1(i)= 235 2.4073880267128107 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 236 -2.9219321277273145 + i,c1(i)= 237 2.0100529718878573 + i,c1(i)= 238 4.1695294522595985 + i,c1(i)= 239 -0.32329392631061715 + i,c1(i)= 240 0.61639750378384295 + i,c1(i)= 241 0.58822631220204347 + i,c1(i)= 242 0.32616113794439822 + i,c1(i)= 243 -2.8185193248223492 + i,c1(i)= 244 0.29585969148497243 + i,c1(i)= 245 2.3258307405607139 + i,c1(i)= 246 -0.87029642307433508 + i,c1(i)= 247 -1.1422600307233055 + i,c1(i)= 248 3.6304685844488525 + i,c1(i)= 249 -0.25084995704658242 + i,c1(i)= 250 2.1521084808566995 + i,c1(i)= 251 3.2134314884455346 + i,c1(i)= 252 -0.93803138685794440 + i,c1(i)= 253 -2.2786676485207122 + i,c1(i)= 254 -1.5163962034293843 + i,c1(i)= 255 0.31977197565237747 + i,c1(i)= 256 0.26480939614007126 + i,c1(i)= 257 -0.21007835926681512 + i,c1(i)= 258 0.14950494628039301 + i,c1(i)= 259 -2.9000247671646808 + i,c1(i)= 260 -2.1250908960392967 + i,c1(i)= 261 -1.5304176865600232 + i,c1(i)= 262 -3.7100608828322503 + i,c1(i)= 263 -0.24747156237591972 + i,c1(i)= 264 1.0591402965761558 + i,c1(i)= 265 -2.1950404246402426 + i,c1(i)= 266 -3.1596530827817380 + i,c1(i)= 267 1.5354380426834402 + i,c1(i)= 268 2.3904447152231341 + i,c1(i)= 269 -1.3202503271417234 + i,c1(i)= 270 0.92817688799180742 + i,c1(i)= 271 2.3843013143929510 + i,c1(i)= 272 -2.9661472636535637 + i,c1(i)= 273 2.1152907904584266 + i,c1(i)= 274 4.1868730988888965 + i,c1(i)= 275 -0.33883496651000999 + i,c1(i)= 276 0.78611061543505945 + i,c1(i)= 277 0.31790792761246689 + i,c1(i)= 278 0.81062526458361805 + i,c1(i)= 279 -2.9680296329227582 + i,c1(i)= 280 0.32693244892801798 + i,c1(i)= 281 2.2498587333551727 + i,c1(i)= 282 -1.0218277672411675 + i,c1(i)= 283 -1.0676261145171635 + i,c1(i)= 284 3.5835065240591195 + i,c1(i)= 285 -0.32992842140904177 + i,c1(i)= 286 2.1953529551231257 + i,c1(i)= 287 3.1199451057998635 + i,c1(i)= 288 -1.0743112797094478 + i,c1(i)= 289 -2.2526875407806646 + i,c1(i)= 290 -1.5625231623702143 + i,c1(i)= 291 0.33312373023915298 + i,c1(i)= 292 0.30110824202117831 + i,c1(i)= 293 -0.27386901197574254 + i,c1(i)= 294 0.16436742436107005 + i,c1(i)= 295 -2.9219884757745174 + i,c1(i)= 296 -2.0861781796579582 + i,c1(i)= 297 -1.5407854236426028 + i,c1(i)= 298 -3.6571589530919311 + i,c1(i)= 299 -0.29639683519065441 + i,c1(i)= 300 1.1540399858489481 + i,c1(i)= 301 -2.1624106048056708 + i,c1(i)= 302 -3.2613340768433243 + i,c1(i)= 303 1.4856062040637235 + i,c1(i)= 304 2.3944368404181642 + i,c1(i)= 305 -1.3104658911772196 + i,c1(i)= 306 1.0978779082422156 + i,c1(i)= 307 2.3601818062181357 + i,c1(i)= 308 -3.0100671174023557 + i,c1(i)= 309 2.2233326487524203 + i,c1(i)= 310 4.2045746523060572 + i,c1(i)= 311 -0.35463561066513438 + i,c1(i)= 312 0.96003192344798416 + i,c1(i)= 313 4.4242097594332536E-002 + i,c1(i)= 314 1.2934098868888546 + i,c1(i)= 315 -3.1185991764283960 + i,c1(i)= 316 0.35722811738972260 + i,c1(i)= 317 2.1789726761170911 + i,c1(i)= 318 -1.1686076092657194 + i,c1(i)= 319 -0.99200498610203658 + i,c1(i)= 320 3.5381110753537293 + i,c1(i)= 321 -0.40717914309890635 + i,c1(i)= 322 2.2396808232410246 + i,c1(i)= 323 3.0249892135222538 + i,c1(i)= 324 -1.2142897052846833 + i,c1(i)= 325 -2.2267074330406174 + i,c1(i)= 326 -1.6086501213110445 + i,c1(i)= 327 0.34647548482592849 + i,c1(i)= 328 0.33740708790228535 + i,c1(i)= 329 -0.33765966468467007 + i,c1(i)= 330 0.17922990244174708 + i,c1(i)= 331 -2.9439521843843539 + i,c1(i)= 332 -2.0472654632766201 + i,c1(i)= 333 -1.5511531607251823 + i,c1(i)= 334 -3.6042570233516118 + i,c1(i)= 335 -0.34532210800538921 + i,c1(i)= 336 1.2489396751217403 + i,c1(i)= 337 -2.1297807849710995 + i,c1(i)= 338 -3.3630150709049111 + i,c1(i)= 339 1.4357743654440067 + i,c1(i)= 340 2.3984289656131943 + i,c1(i)= 341 -1.3006814552127157 + i,c1(i)= 342 1.2675789284926242 + i,c1(i)= 343 2.3360622980433199 + i,c1(i)= 344 -3.0539869711511471 + i,c1(i)= 345 2.3313745070464140 + i,c1(i)= 346 4.2222762057232179 + i,c1(i)= 347 -0.37043625482025877 + i,c1(i)= 348 1.1339532314609091 + i,c1(i)= 349 -0.22942373242380210 + i,c1(i)= 350 1.7761945091940916 + i,c1(i)= 351 -3.2691687199340347 + i,c1(i)= 352 0.38752378585142722 + i,c1(i)= 353 2.1080866188790086 + i,c1(i)= 354 -1.3153874512902717 + i,c1(i)= 355 -0.91638385768690944 + i,c1(i)= 356 3.4927156266483386 + i,c1(i)= 357 -0.48442986478877104 + i,c1(i)= 358 2.2840086913589235 + i,c1(i)= 359 2.9300333212446446 + i,c1(i)= 360 -1.3542681308599187 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.4313808734136324 + i,c1(i)= 38 -1.2452838427476904 + i,c1(i)= 39 0.23578708257562653 + i,c1(i)= 40 4.4417009130070746E-002 + i,c1(i)= 41 0.18220140362023843 + i,c1(i)= 42 2.6757249219670265E-002 + i,c1(i)= 43 -2.7711926964608287 + i,c1(i)= 44 -2.3529773714611149 + i,c1(i)= 45 -1.4646321842557395 + i,c1(i)= 46 -4.0166358927668320 + i,c1(i)= 47 3.4864502868515210E-002 + i,c1(i)= 48 0.50102586022295570 + i,c1(i)= 49 -2.3861365228209541 + i,c1(i)= 50 -2.5586450016287392 + i,c1(i)= 51 1.8240556210035290 + i,c1(i)= 52 2.3583855004071133 + i,c1(i)= 53 -1.3759841621741282 + i,c1(i)= 54 -9.3420085915129819E-002 + i,c1(i)= 55 2.5229997509655848 + i,c1(i)= 56 -2.6927718493322343 + i,c1(i)= 57 1.4829463167257688 + i,c1(i)= 58 4.0803148174214297 + i,c1(i)= 59 -0.24602848965387944 + i,c1(i)= 60 -0.23294852029749549 + i,c1(i)= 61 1.9472876882512700 + i,c1(i)= 62 -2.0978530846714714 + i,c1(i)= 63 -2.0903870714558153 + i,c1(i)= 64 0.14152145989883722 + i,c1(i)= 65 2.6920243028984965 + i,c1(i)= 66 -0.11077100234338702 + i,c1(i)= 67 -1.5087187963866702 + i,c1(i)= 68 3.8616569897396449 + i,c1(i)= 69 0.14727892392415326 + i,c1(i)= 70 1.9343405744086521 + i,c1(i)= 71 3.6788095691418761 + i,c1(i)= 72 -0.25677342216884719 + i,c1(i)= 73 -2.4055870726837401 + i,c1(i)= 74 -1.2910619416498774 + i,c1(i)= 75 0.25064463863911324 + i,c1(i)= 76 7.9056149625802374E-002 + i,c1(i)= 77 0.11997927891041868 + i,c1(i)= 78 4.9920335866978909E-002 + i,c1(i)= 79 -2.7930275792114347 + i,c1(i)= 80 -2.3144062550010833 + i,c1(i)= 81 -1.4763812326797288 + i,c1(i)= 82 -3.9649695135736911 + i,c1(i)= 83 -1.2905877745129531E-002 + i,c1(i)= 84 0.59632517141465757 + i,c1(i)= 85 -2.3533599181508014 + i,c1(i)= 86 -2.6616104702769490 + i,c1(i)= 87 1.7753612873636651 + i,c1(i)= 88 2.3629588556785026 + i,c1(i)= 89 -1.3670578221057117 + i,c1(i)= 90 7.1853453408300294E-002 + i,c1(i)= 91 2.4985425805060211 + i,c1(i)= 92 -2.7400779453015560 + i,c1(i)= 93 1.5870666910253615 + i,c1(i)= 94 4.0981593005858663 + i,c1(i)= 95 -0.26138162446541630 + i,c1(i)= 96 -5.8896321375440951E-002 + i,c1(i)= 97 1.6768969372964935 + i,c1(i)= 98 -1.6110979642984353 + i,c1(i)= 99 -2.2338393627693947 + i,c1(i)= 100 0.17249866315100709 + i,c1(i)= 101 2.6200584813588677 + i,c1(i)= 102 -0.26192818739379398 + i,c1(i)= 103 -1.4350177401475941 + i,c1(i)= 104 3.8157340632579095 + i,c1(i)= 105 6.5266605090118265E-002 + i,c1(i)= 106 1.9790513555576723 + i,c1(i)= 107 3.5838410439166610 + i,c1(i)= 108 -0.39647431135444944 + i,c1(i)= 109 -2.3803466269383242 + i,c1(i)= 110 -1.3364446404629322 + i,c1(i)= 111 0.26439835031241626 + i,c1(i)= 112 0.11669643802137795 + i,c1(i)= 113 5.3579330597680136E-002 + i,c1(i)= 114 6.5242310673964785E-002 + i,c1(i)= 115 -2.8149071837109809 + i,c1(i)= 116 -2.2766548024063091 + i,c1(i)= 117 -1.4873663662358239 + i,c1(i)= 118 -3.9138299461740167 + i,c1(i)= 119 -5.9700016278980396E-002 + i,c1(i)= 120 0.68942972785160195 + i,c1(i)= 121 -2.3212914024202789 + i,c1(i)= 122 -2.7618372209954813 + i,c1(i)= 123 1.7274248457816397 + i,c1(i)= 124 2.3700114156146830 + i,c1(i)= 125 -1.3588549095263671 + i,c1(i)= 126 0.24357022218191815 + i,c1(i)= 127 2.4754527576824605 + i,c1(i)= 128 -2.7864235737789946 + i,c1(i)= 129 1.6932639443647450 + i,c1(i)= 130 4.1163112594878442 + i,c1(i)= 131 -0.27685066144199821 + i,c1(i)= 132 0.11105513039933931 + i,c1(i)= 133 1.4035428884959091 + i,c1(i)= 134 -1.1267310575305918 + i,c1(i)= 135 -2.3780627838566439 + i,c1(i)= 136 0.20311597958594430 + i,c1(i)= 137 2.5488219261002252 + i,c1(i)= 138 -0.41335287435524593 + i,c1(i)= 139 -1.3623007503678919 + i,c1(i)= 140 3.7700672147168577 + i,c1(i)= 141 -1.3930446134459068E-002 + i,c1(i)= 142 2.0227471893575504 + i,c1(i)= 143 3.4910413776062623 + i,c1(i)= 144 -0.53275329374808511 + i,c1(i)= 145 -2.3552906328544005 + i,c1(i)= 146 -1.3816955392462764 + i,c1(i)= 147 0.27778411385565810 + i,c1(i)= 148 0.15533710905023485 + i,c1(i)= 149 -1.4213225582698028E-002 + i,c1(i)= 150 7.7950581534176402E-002 + i,c1(i)= 151 -2.8368016954601734 + i,c1(i)= 152 -2.2391765710999545 + i,c1(i)= 153 -1.4980968615026209 + i,c1(i)= 154 -3.8628659827054967 + i,c1(i)= 155 -0.10616874078623330 + i,c1(i)= 156 0.78180269937029412 + i,c1(i)= 157 -2.2894589163362999 + i,c1(i)= 158 -2.8611510657374537 + i,c1(i)= 159 1.6797410348855606 + i,c1(i)= 160 2.3778903771057927 + i,c1(i)= 161 -1.3508931394433799 + i,c1(i)= 162 0.41743473410559856 + i,c1(i)= 163 2.4528187174042344 + i,c1(i)= 164 -2.8324490464258059 + i,c1(i)= 165 1.8001534907173919 + i,c1(i)= 166 4.1345657103023372 + i,c1(i)= 167 -0.29235833247359511 + i,c1(i)= 168 0.27963966645836152 + i,c1(i)= 169 1.1292010737467226 + i,c1(i)= 170 -0.64316022196447897 + i,c1(i)= 171 -2.5225432482017820 + i,c1(i)= 172 0.23361333374847054 + i,c1(i)= 173 2.4778284596019118 + i,c1(i)= 174 -0.56486672862037968 + i,c1(i)= 175 -1.2899117827413145 + i,c1(i)= 176 3.7244857254893677 + i,c1(i)= 177 -9.2189074822550496E-002 + i,c1(i)= 178 2.0661047073743815 + i,c1(i)= 179 3.3989646642674685 + i,c1(i)= 180 -0.66789164054439865 + i,c1(i)= 181 -2.3299626446220576 + i,c1(i)= 182 -1.4266639830948882 + i,c1(i)= 183 0.29157856037803559 + i,c1(i)= 184 0.19267460903247025 + i,c1(i)= 185 -8.0558657543264051E-002 + i,c1(i)= 186 9.7967963585602558E-002 + i,c1(i)= 187 -2.8581455932630924 + i,c1(i)= 188 -2.2014111487107448 + i,c1(i)= 189 -1.5088762520589880 + i,c1(i)= 190 -3.8120289708148132 + i,c1(i)= 191 -0.15292246773594340 + i,c1(i)= 192 0.87408389382482188 + i,c1(i)= 193 -2.2579104969175496 + i,c1(i)= 194 -2.9604579539213072 + i,c1(i)= 195 1.6318984345265983 + i,c1(i)= 196 2.3835224858675765 + i,c1(i)= 197 -1.3415309614532114 + i,c1(i)= 198 0.58911913292560913 + i,c1(i)= 199 2.4301304737476848 + i,c1(i)= 200 -2.8776185644085790 + i,c1(i)= 201 1.9057498332250962 + i,c1(i)= 202 4.1523051078929214 + i,c1(i)= 203 -0.30783942076313475 + i,c1(i)= 204 0.44808712425319619 + i,c1(i)= 205 0.85742888164876718 + i,c1(i)= 206 -0.15886282347281538 + i,c1(i)= 207 -2.6693620951903507 + i,c1(i)= 208 0.26452790438147994 + i,c1(i)= 209 2.4034980644220743 + i,c1(i)= 210 -0.71718124486007606 + i,c1(i)= 211 -1.2165648761931189 + i,c1(i)= 212 3.6779528487333657 + i,c1(i)= 213 -0.17116224512659167 + i,c1(i)= 214 2.1092251378740978 + i,c1(i)= 215 3.3064280345472259 + i,c1(i)= 216 -0.80298433824768511 + i,c1(i)= 217 -2.3043626622412958 + i,c1(i)= 218 -1.4713499720087673 + i,c1(i)= 219 0.30578168987954879 + i,c1(i)= 220 0.22870893796808411 + i,c1(i)= 221 -0.14545696528401786 + i,c1(i)= 222 0.12529445682824322 + i,c1(i)= 223 -2.8789388771197379 + i,c1(i)= 224 -2.1633585352386802 + i,c1(i)= 225 -1.5197045379049254 + i,c1(i)= 226 -3.7613189105019660 + i,c1(i)= 227 -0.19996119712811058 + i,c1(i)= 228 0.96627331121518512 + i,c1(i)= 229 -2.2266461441640271 + i,c1(i)= 230 -3.0597578855470409 + i,c1(i)= 231 1.5838970447047531 + i,c1(i)= 232 2.3869077419000333 + i,c1(i)= 233 -1.3307683755558617 + i,c1(i)= 234 0.75862341864194971 + i,c1(i)= 235 2.4073880267128107 + i,c1(i)= 236 -2.9219321277273145 + i,c1(i)= 237 2.0100529718878573 + i,c1(i)= 238 4.1695294522595985 + i,c1(i)= 239 -0.32329392631061715 + i,c1(i)= 240 0.61639750378384295 + i,c1(i)= 241 0.58822631220204347 + i,c1(i)= 242 0.32616113794439822 + i,c1(i)= 243 -2.8185193248223492 + i,c1(i)= 244 0.29585969148497243 + i,c1(i)= 245 2.3258307405607139 + i,c1(i)= 246 -0.87029642307433508 + i,c1(i)= 247 -1.1422600307233055 + i,c1(i)= 248 3.6304685844488525 + i,c1(i)= 249 -0.25084995704658242 + i,c1(i)= 250 2.1521084808566995 + i,c1(i)= 251 3.2134314884455346 + i,c1(i)= 252 -0.93803138685794440 + i,c1(i)= 253 -2.2786676485207122 + i,c1(i)= 254 -1.5163962034293843 + i,c1(i)= 255 0.31977197565237747 + i,c1(i)= 256 0.26480939614007126 + i,c1(i)= 257 -0.21007835926681512 + i,c1(i)= 258 0.14950494628039301 + i,c1(i)= 259 -2.9000247671646808 + i,c1(i)= 260 -2.1250908960392967 + i,c1(i)= 261 -1.5304176865600232 + i,c1(i)= 262 -3.7100608828322503 + i,c1(i)= 263 -0.24747156237591972 + i,c1(i)= 264 1.0591402965761558 + i,c1(i)= 265 -2.1950404246402426 + i,c1(i)= 266 -3.1596530827817380 + i,c1(i)= 267 1.5354380426834402 + i,c1(i)= 268 2.3904447152231341 + i,c1(i)= 269 -1.3202503271417234 + i,c1(i)= 270 0.92817688799180742 + i,c1(i)= 271 2.3843013143929510 + i,c1(i)= 272 -2.9661472636535637 + i,c1(i)= 273 2.1152907904584266 + i,c1(i)= 274 4.1868730988888965 + i,c1(i)= 275 -0.33883496651000999 + i,c1(i)= 276 0.78611061543505945 + i,c1(i)= 277 0.31790792761246689 + i,c1(i)= 278 0.81062526458361805 + i,c1(i)= 279 -2.9680296329227582 + i,c1(i)= 280 0.32693244892801798 + i,c1(i)= 281 2.2498587333551727 + i,c1(i)= 282 -1.0218277672411675 + i,c1(i)= 283 -1.0676261145171635 + i,c1(i)= 284 3.5835065240591195 + i,c1(i)= 285 -0.32992842140904177 + i,c1(i)= 286 2.1953529551231257 + i,c1(i)= 287 3.1199451057998635 + i,c1(i)= 288 -1.0743112797094478 + i,c1(i)= 289 -2.2526875407806646 + i,c1(i)= 290 -1.5625231623702143 + i,c1(i)= 291 0.33312373023915298 + i,c1(i)= 292 0.30110824202117831 + i,c1(i)= 293 -0.27386901197574254 + i,c1(i)= 294 0.16436742436107005 + i,c1(i)= 295 -2.9219884757745174 + i,c1(i)= 296 -2.0861781796579582 + i,c1(i)= 297 -1.5407854236426028 + i,c1(i)= 298 -3.6571589530919311 + i,c1(i)= 299 -0.29639683519065441 + i,c1(i)= 300 1.1540399858489481 + i,c1(i)= 301 -2.1624106048056708 + i,c1(i)= 302 -3.2613340768433243 + i,c1(i)= 303 1.4856062040637235 + i,c1(i)= 304 2.3944368404181642 + i,c1(i)= 305 -1.3104658911772196 + i,c1(i)= 306 1.0978779082422156 + i,c1(i)= 307 2.3601818062181357 + i,c1(i)= 308 -3.0100671174023557 + i,c1(i)= 309 2.2233326487524203 + i,c1(i)= 310 4.2045746523060572 + i,c1(i)= 311 -0.35463561066513438 + i,c1(i)= 312 0.96003192344798416 + i,c1(i)= 313 4.4242097594332536E-002 + i,c1(i)= 314 1.2934098868888546 + i,c1(i)= 315 -3.1185991764283960 + i,c1(i)= 316 0.35722811738972260 + i,c1(i)= 317 2.1789726761170911 + i,c1(i)= 318 -1.1686076092657194 + i,c1(i)= 319 -0.99200498610203658 + i,c1(i)= 320 3.5381110753537293 + i,c1(i)= 321 -0.40717914309890635 + i,c1(i)= 322 2.2396808232410246 + i,c1(i)= 323 3.0249892135222538 + i,c1(i)= 324 -1.2142897052846833 + i,c1(i)= 325 -2.2267074330406174 + i,c1(i)= 326 -1.6086501213110445 + i,c1(i)= 327 0.34647548482592849 + i,c1(i)= 328 0.33740708790228535 + i,c1(i)= 329 -0.33765966468467007 + i,c1(i)= 330 0.17922990244174708 + i,c1(i)= 331 -2.9439521843843539 + i,c1(i)= 332 -2.0472654632766201 + i,c1(i)= 333 -1.5511531607251823 + i,c1(i)= 334 -3.6042570233516118 + i,c1(i)= 335 -0.34532210800538921 + i,c1(i)= 336 1.2489396751217403 + i,c1(i)= 337 -2.1297807849710995 + i,c1(i)= 338 -3.3630150709049111 + i,c1(i)= 339 1.4357743654440067 + i,c1(i)= 340 2.3984289656131943 + i,c1(i)= 341 -1.3006814552127157 + i,c1(i)= 342 1.2675789284926242 + i,c1(i)= 343 2.3360622980433199 + i,c1(i)= 344 -3.0539869711511471 + i,c1(i)= 345 2.3313745070464140 + i,c1(i)= 346 4.2222762057232179 + i,c1(i)= 347 -0.37043625482025877 + i,c1(i)= 348 1.1339532314609091 + i,c1(i)= 349 -0.22942373242380210 + i,c1(i)= 350 1.7761945091940916 + i,c1(i)= 351 -3.2691687199340347 + i,c1(i)= 352 0.38752378585142722 + i,c1(i)= 353 2.1080866188790086 + i,c1(i)= 354 -1.3153874512902717 + i,c1(i)= 355 -0.91638385768690944 + i,c1(i)= 356 3.4927156266483386 + i,c1(i)= 357 -0.48442986478877104 + i,c1(i)= 358 2.2840086913589235 + i,c1(i)= 359 2.9300333212446446 + i,c1(i)= 360 -1.3542681308599187 + neb: sum0= 8.7985085137204364E-002 360 + + neb: Initial Path Energy + neb: ----------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.35818043556316 + neb: 3 -156.31133832835903 + neb: 4 -156.24387470115337 + neb: 5 -156.18500880087112 + neb: 6 -156.18475801796632 + neb: 7 -156.24354917669712 + neb: 8 -156.31112281913653 + neb: 9 -156.35812143563169 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.35818043556316 +C -1.286631 -0.658976 0.124773 +C 0.023504 0.096417 0.014159 +H -1.466451 -1.245142 -0.775050 +H -2.125511 0.018449 0.265131 +H -1.262689 -1.353976 0.965248 +C 1.248003 -0.728139 -0.049436 +H 1.335113 -1.424953 0.784741 +H 2.159209 -0.130193 -0.123271 +H 1.030460 -1.110136 -1.106185 +C 0.074890 1.424557 -0.058617 +H -0.798379 2.043500 0.077937 +H 1.023609 1.946741 -0.135879 + 12 + energy= -156.31133832835903 +C -1.272981 -0.683200 0.132635 +C 0.041835 0.063490 0.026417 +H -1.478006 -1.224731 -0.781267 +H -2.098171 -0.006829 0.315562 +H -1.245344 -1.408463 0.939480 +C 1.250423 -0.723416 0.038023 +H 1.322171 -1.449986 0.839839 +H 2.168652 -0.138317 -0.031167 +H 0.887375 -0.852556 -1.182096 +C 0.091282 1.386475 -0.138606 +H -0.759378 2.019199 0.034538 +H 1.047268 1.896486 -0.209805 + 12 + energy= -156.24387470115337 +C -1.259625 -0.707216 0.139914 +C 0.061753 0.028353 0.034525 +H -1.489584 -1.204753 -0.787080 +H -2.071109 -0.031592 0.364830 +H -1.228374 -1.461501 0.914113 +C 1.254156 -0.719075 0.128892 +H 1.309953 -1.474511 0.896036 +H 2.178257 -0.146503 0.058768 +H 0.742723 -0.596240 -1.258416 +C 0.107484 1.348778 -0.218737 +H -0.720898 1.995033 -0.007372 +H 1.070391 1.847379 -0.281921 + 12 + energy= -156.18500880087112 +C -1.246366 -0.731162 0.146997 +C 0.082201 -0.007521 0.041250 +H -1.501170 -1.184921 -0.792758 +H -2.044140 -0.056182 0.413712 +H -1.211529 -1.514055 0.888880 +C 1.258325 -0.714862 0.220897 +H 1.297975 -1.498867 0.952600 +H 2.187917 -0.154709 0.147979 +H 0.597547 -0.340346 -1.334872 +C 0.123623 1.311210 -0.298914 +H -0.682592 1.970912 -0.048784 +H 1.093335 1.798654 -0.353433 + 12 + energy= -156.18475801796632 +C -1.232963 -0.754958 0.154297 +C 0.101959 -0.042630 0.051842 +H -1.512465 -1.164936 -0.798463 +H -2.017238 -0.080923 0.462545 +H -1.194834 -1.566606 0.863563 +C 1.261305 -0.709907 0.311748 +H 1.285969 -1.522770 1.008479 +H 2.197304 -0.162902 0.237117 +H 0.453732 -0.084067 -1.412565 +C 0.139982 1.271876 -0.379516 +H -0.643778 1.946288 -0.090575 +H 1.116153 1.749686 -0.424921 + 12 + energy= -156.24354917669712 +C -1.219416 -0.778605 0.161813 +C 0.121028 -0.076972 0.066303 +H -1.523468 -1.144800 -0.804193 +H -1.990403 -0.105815 0.511330 +H -1.178290 -1.619153 0.838162 +C 1.263097 -0.704212 0.401446 +H 1.273934 -1.546219 1.063674 +H 2.206419 -0.171080 0.326183 +H 0.311276 0.172597 -1.491496 +C 0.156562 1.230776 -0.460541 +H -0.604458 1.921160 -0.132744 +H 1.138846 1.700474 -0.496385 + 12 + energy= -156.31112281913653 +C -1.205819 -0.802442 0.169216 +C 0.140131 -0.111169 0.079115 +H -1.534626 -1.124549 -0.809862 +H -1.963279 -0.130956 0.560473 +H -1.161565 -1.672016 0.812518 +C 1.264968 -0.698646 0.491170 +H 1.261717 -1.569617 1.119363 +H 2.215597 -0.179304 0.415992 +H 0.168230 0.428964 -1.570613 +C 0.173005 1.190573 -0.540728 +H -0.564963 1.896309 -0.174591 +H 1.161730 1.651003 -0.568501 + 12 + energy= -156.35812143563169 +C -1.192070 -0.826851 0.176281 +C 0.159340 -0.144925 0.086979 +H -1.546249 -1.103958 -0.815348 +H -1.935284 -0.156846 0.610691 +H -1.144298 -1.725823 0.786149 +C 1.267081 -0.693468 0.580972 +H 1.248954 -1.592858 1.176537 +H 2.224964 -0.187665 0.508027 +H 0.023412 0.684443 -1.650291 +C 0.189037 1.153062 -0.618400 +H -0.524946 1.872287 -0.215470 +H 1.185188 1.600755 -0.642574 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + Path Energy, Path Distance, |G_neb|: -1007.9219216994137 6.4492327017656814 0.29662279942243880 + neb: iteration # 1 1 + neb: using fixed point + neb: ||,= 2.9662279942243880E-002 8.7985085137204364E-002 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 102.5 + Time prior to 1st pass: 102.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172850 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.931D+05 #integrals = 8.783D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152168 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3585150559 -2.77D+02 1.08D-04 3.11D-05 104.1 + d= 0,ls=0.0,diis 2 -156.3585201750 -5.12D-06 3.54D-05 1.42D-06 104.5 + d= 0,ls=0.0,diis 3 -156.3585200598 1.15D-07 2.34D-05 2.36D-06 104.8 + d= 0,ls=0.0,diis 4 -156.3585203596 -3.00D-07 5.27D-06 9.05D-08 105.2 + d= 0,ls=0.0,diis 5 -156.3585203714 -1.18D-08 1.07D-06 5.10D-09 105.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3585203720 -6.37D-10 1.94D-07 5.34D-11 105.8 + d= 0,ls=0.0,diis 7 -156.3585203720 -8.19D-12 9.24D-08 7.47D-12 106.1 + + + Total DFT energy = -156.358520372026 + One electron energy = -446.650061253422 + Coulomb energy = 194.602935023211 + Exchange-Corr. energy = -24.609731136415 + Nuclear repulsion energy = 120.298336994600 + + Numeric. integr. density = 32.000017727573 + + Total iterative time = 3.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009560D+01 + MO Center= 7.5D-02, 1.4D+00, -5.9D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985257 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.109441D-01 + MO Center= 8.7D-02, -1.0D-02, -1.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334014 2 C s 30 0.259813 6 C s + 6 0.219247 1 C s 45 0.185963 10 C s + 11 0.171094 2 C s 10 -0.163289 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.939312D-01 + MO Center= -2.9D-01, -5.9D-01, 3.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509902 1 C s 30 -0.414988 6 C s + 1 -0.166106 1 C s 2 0.156662 1 C s + 12 -0.150957 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.768753D-01 + MO Center= 1.5D-01, 4.4D-01, -1.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.418974 10 C s 30 -0.324578 6 C s + 6 -0.224777 1 C s 13 0.202331 2 C py + 41 0.176877 10 C s 40 -0.168330 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.186540D-01 + MO Center= 1.1D-01, 3.6D-01, 2.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467732 2 C s 45 -0.268022 10 C s + 30 -0.220566 6 C s 43 -0.204809 10 C py + 6 -0.181616 1 C s 27 -0.158079 6 C px + 3 0.150987 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.536082D-01 + MO Center= 2.6D-01, -1.1D-01, 4.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.204227 10 C px 29 0.186514 6 C pz + 34 0.170205 7 H s 12 -0.164946 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.469810D-01 + MO Center= 7.7D-02, 2.3D-01, 5.5D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.234925 2 C py 43 -0.235042 10 C py + 27 0.197992 6 C px 3 -0.179678 1 C px + 17 0.165226 2 C py 45 -0.150363 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.380255D-01 + MO Center= 7.6D-03, -2.4D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.211432 6 C pz 5 0.183098 1 C pz + 42 0.182112 10 C px 33 0.156301 6 C pz + 38 -0.153613 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.932934D-01 + MO Center= -4.8D-01, -8.4D-01, -2.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310058 1 C pz 9 0.245080 1 C pz + 29 -0.215618 6 C pz 19 -0.204163 3 H s + 20 -0.185977 3 H s 33 -0.180765 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.695480D-01 + MO Center= -5.9D-01, -1.4D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.266256 1 C py 8 0.212706 1 C py + 21 0.210631 4 H s 22 0.199364 4 H s + 27 -0.170177 6 C px 42 0.168276 10 C px + 3 -0.150889 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.514709D-01 + MO Center= 5.2D-01, -3.2D-01, -2.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.239609 6 C py 13 0.234021 2 C py + 43 -0.202557 10 C py 32 -0.197846 6 C py + 37 -0.186756 8 H s 36 -0.177905 8 H s + 3 -0.167690 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.337588D-01 + MO Center= 1.6D-01, 3.0D-01, -3.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.271469 2 C px 28 0.207369 6 C py + 42 -0.198851 10 C px 16 0.194042 2 C px + 3 -0.186443 1 C px 27 -0.180070 6 C px + 50 0.179866 11 H s 46 -0.167164 10 C px + 49 0.163761 11 H s 32 0.158929 6 C py + + Vector 16 Occ=2.000000D+00 E=-2.363734D-01 + MO Center= 6.4D-02, 6.1D-01, -7.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377988 10 C pz 44 0.347878 10 C pz + 18 0.315025 2 C pz 14 0.303965 2 C pz + 39 0.153471 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.031598D-02 + MO Center= 5.2D-03, 5.4D-01, -6.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.643655 2 C pz 48 -0.639309 10 C pz + 14 0.381584 2 C pz 44 -0.334385 10 C pz + 20 0.319813 3 H s 39 0.260553 9 H s + 35 -0.241353 7 H s 24 -0.226643 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.138463D-01 + MO Center= 2.6D-01, -6.9D-01, -1.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.305123 6 C s 6 1.086273 1 C s + 39 -0.917001 9 H s 35 -0.658582 7 H s + 20 -0.636158 3 H s 24 -0.610421 5 H s + 45 0.542179 10 C s 37 -0.507845 8 H s + 22 -0.479602 4 H s 52 -0.416580 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.476312D-01 + MO Center= 3.5D-01, -2.2D-02, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.938226 8 H s 22 0.920096 4 H s + 39 -0.756014 9 H s 32 -0.676322 6 C py + 52 0.584453 12 H s 47 -0.511161 10 C py + 8 -0.506393 1 C py 6 -0.489962 1 C s + 31 -0.485361 6 C px 45 -0.468275 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.697259D-01 + MO Center= -2.7D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.025913 11 H s 52 -0.886406 12 H s + 46 0.831998 10 C px 22 0.745706 4 H s + 7 0.694768 1 C px 24 -0.550584 5 H s + 37 -0.490181 8 H s 31 0.460679 6 C px + 6 0.384825 1 C s 16 0.338349 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.804664D-01 + MO Center= -2.4D-01, -9.5D-01, 3.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.647259 1 C s 24 -1.238085 5 H s + 30 -1.149580 6 C s 39 0.866654 9 H s + 37 0.774151 8 H s 20 -0.763969 3 H s + 33 0.509620 6 C pz 8 -0.507002 1 C py + 22 -0.373109 4 H s 9 0.236349 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.891847D-01 + MO Center= 2.0D-01, -7.9D-01, 9.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.330815 7 H s 33 -1.003866 6 C pz + 6 0.921784 1 C s 20 -0.815008 3 H s + 39 -0.632705 9 H s 22 -0.623613 4 H s + 45 -0.599178 10 C s 9 -0.585660 1 C pz + 30 -0.521000 6 C s 18 0.440087 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.983647D-01 + MO Center= 4.6D-01, 1.0D+00, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.775628 10 C s 30 -1.148572 6 C s + 52 -1.106043 12 H s 50 -1.021082 11 H s + 37 0.788639 8 H s 35 0.605815 7 H s + 6 -0.559103 1 C s 17 -0.469068 2 C py + 22 0.432064 4 H s 47 0.380630 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.087479D-01 + MO Center= -7.6D-01, -1.1D+00, -1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.396536 3 H s 9 1.191466 1 C pz + 24 -0.966213 5 H s 35 0.666358 7 H s + 39 -0.624288 9 H s 33 -0.577494 6 C pz + 22 -0.448077 4 H s 15 0.439525 2 C s + 30 -0.413153 6 C s 5 0.308909 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.365902D-01 + MO Center= -9.7D-02, 2.3D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.088371 4 H s 37 -0.966284 8 H s + 8 -0.884532 1 C py 50 -0.835156 11 H s + 32 0.807976 6 C py 35 0.729223 7 H s + 52 0.714241 12 H s 46 -0.642134 10 C px + 24 -0.628026 5 H s 30 0.520105 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.588200D-01 + MO Center= -1.3D-01, -3.5D-01, 3.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.930883 2 C s 30 -1.108388 6 C s + 6 -1.061818 1 C s 7 -1.057732 1 C px + 31 1.057943 6 C px 45 -0.766028 10 C s + 17 -0.665940 2 C py 8 -0.494571 1 C py + 47 0.382364 10 C py 50 0.355375 11 H s + + Vector 27 Occ=0.000000D+00 E= 3.481397D-01 + MO Center= 2.0D-01, 1.3D-01, -1.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.446197 2 C px 46 -1.472849 10 C px + 30 -1.458423 6 C s 6 1.135579 1 C s + 52 1.103805 12 H s 50 -1.095681 11 H s + 31 1.061330 6 C px 32 -1.031572 6 C py + 7 0.966202 1 C px 8 0.859989 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.401858D-01 + MO Center= 8.4D-02, 1.1D+00, -4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.133374 2 C py 45 -2.882096 10 C s + 47 2.894381 10 C py 15 2.281786 2 C s + 31 -0.990142 6 C px 7 0.818140 1 C px + 37 0.693643 8 H s 22 0.642453 4 H s + 30 0.503486 6 C s 8 -0.499812 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.465116D-01 + MO Center= -4.3D-02, -6.4D-01, 3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.654304 6 C px 7 -0.542763 1 C px + 8 0.480427 1 C py 27 -0.479234 6 C px + 3 0.447491 1 C px 15 0.366736 2 C s + 21 -0.368544 4 H s 36 -0.347044 8 H s + 4 -0.301815 1 C py 32 0.302266 6 C py + + + center of mass + -------------- + x = 0.02045526 y = 0.01188755 z = 0.01072870 + + moments of inertia (a.u.) + ------------------ + 194.818149196179 -3.957579052960 14.145668243543 + -3.957579052960 214.161535307586 6.610784935954 + 14.145668243543 6.610784935954 382.062011182505 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.019828 -0.247768 -0.247768 0.475708 + 1 0 1 0 -0.197695 0.323642 0.323642 -0.844979 + 1 0 0 1 0.017045 -0.119858 -0.119858 0.256761 + + 2 2 0 0 -18.902849 -75.094509 -75.094509 131.286168 + 2 1 1 0 0.201696 -1.361451 -1.361451 2.924599 + 2 1 0 1 -0.042954 4.578201 4.578201 -9.199356 + 2 0 2 0 -19.594076 -68.098612 -68.098612 116.603149 + 2 0 1 1 -0.150696 1.859331 1.859331 -3.869358 + 2 0 0 2 -20.622010 -16.760175 -16.760175 12.898340 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430887 -1.245329 0.236177 -0.002946 -0.002314 -0.002961 + 2 C 0.043023 0.184299 0.029042 0.015124 -0.022973 -0.020834 + 3 H -2.771385 -2.353128 -1.465257 0.000446 0.003599 0.005265 + 4 H -4.016607 0.034914 0.501593 0.002811 -0.003231 0.000084 + 5 H -2.385887 -2.559572 1.824125 -0.000526 0.002956 -0.003553 + 6 C 2.358149 -1.376080 -0.096741 0.002777 0.001391 0.040829 + 7 H 2.522647 -2.694122 1.482710 0.002129 0.010018 0.009480 + 8 H 4.080393 -0.245904 -0.231659 0.000322 -0.002160 -0.002206 + 9 H 1.948099 -2.097052 -2.088735 -0.024181 0.021637 -0.024162 + 10 C 0.141816 2.692112 -0.110909 -0.000803 -0.006170 -0.007842 + 11 H -1.508804 3.861609 0.146185 0.005230 -0.002395 0.005939 + 12 H 1.934644 3.678266 -0.257611 -0.000383 -0.000359 -0.000038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.35852037202568 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 106.8 + Time prior to 1st pass: 106.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215997 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.836D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151894 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3125097939 -2.77D+02 2.19D-04 1.03D-04 108.1 + d= 0,ls=0.0,diis 2 -156.3125292857 -1.95D-05 4.65D-05 2.56D-06 108.4 + d= 0,ls=0.0,diis 3 -156.3125292051 8.06D-08 3.20D-05 3.69D-06 108.7 + d= 0,ls=0.0,diis 4 -156.3125296593 -4.54D-07 9.61D-06 2.16D-07 109.1 + d= 0,ls=0.0,diis 5 -156.3125296878 -2.85D-08 2.33D-06 2.38D-08 109.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3125296908 -2.98D-09 4.59D-07 3.97D-10 109.7 + d= 0,ls=0.0,diis 7 -156.3125296908 -5.28D-11 2.50D-07 5.71D-11 109.9 + + + Total DFT energy = -156.312529690804 + One electron energy = -448.012014684936 + Coulomb energy = 195.266493776560 + Exchange-Corr. energy = -24.597925338759 + Nuclear repulsion energy = 121.030916556331 + + Numeric. integr. density = 31.999984345782 + + Total iterative time = 3.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008711D+01 + MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985404 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.218396D-01 + MO Center= 1.6D-01, -7.4D-02, -1.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.354667 2 C s 30 0.261657 6 C s + 6 0.198275 1 C s 11 0.169533 2 C s + 10 -0.166176 2 C s 45 0.163946 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.981730D-01 + MO Center= -4.8D-01, -5.9D-01, 8.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538142 1 C s 30 -0.362360 6 C s + 1 -0.176044 1 C s 2 0.166258 1 C s + 12 -0.157657 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.732958D-01 + MO Center= 2.3D-01, 4.8D-01, -1.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.421949 10 C s 30 -0.336380 6 C s + 13 0.208119 2 C py 41 0.179033 10 C s + 40 -0.171538 10 C s 6 -0.169548 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.223480D-01 + MO Center= 3.2D-01, 1.2D-01, 7.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460535 2 C s 30 -0.261287 6 C s + 45 -0.253211 10 C s 27 -0.183425 6 C px + 6 -0.176446 1 C s 43 -0.172704 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.663097D-01 + MO Center= 3.2D-01, -3.7D-01, 3.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.213224 6 C pz 34 0.174947 7 H s + 33 0.160415 6 C pz 12 -0.156142 2 C px + 42 -0.155088 10 C px 28 -0.153095 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.499822D-01 + MO Center= 1.1D-01, 2.8D-01, 2.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.240869 10 C py 13 0.229051 2 C py + 27 0.203277 6 C px 45 -0.180808 10 C s + 17 0.169669 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.319429D-01 + MO Center= -3.1D-01, -7.5D-02, 2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.222938 1 C pz 42 0.195427 10 C px + 9 0.164549 1 C pz 23 0.165102 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.948132D-01 + MO Center= -4.6D-01, -4.9D-01, -7.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.270173 1 C pz 9 0.214547 1 C pz + 19 -0.201094 3 H s 29 -0.190792 6 C pz + 20 -0.182425 3 H s 33 -0.169118 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.715256D-01 + MO Center= -5.2D-01, -2.4D-01, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.241539 1 C py 21 0.212058 4 H s + 22 0.200105 4 H s 8 0.194881 1 C py + 27 -0.189700 6 C px 3 -0.186039 1 C px + 7 -0.153010 1 C px 42 0.152531 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.474085D-01 + MO Center= 1.7D-01, 3.2D-02, 2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.221045 1 C px 12 -0.192326 2 C px + 13 -0.181744 2 C py 52 0.174127 12 H s + 37 0.172404 8 H s 7 0.168305 1 C px + 4 0.165931 1 C py 42 0.157706 10 C px + 27 0.154031 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.298635D-01 + MO Center= 4.1D-01, -3.8D-02, -7.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.273414 6 C py 32 0.212614 6 C py + 12 0.190446 2 C px 39 -0.186272 9 H s + 50 0.156843 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.182970D-01 + MO Center= 2.0D-01, 5.4D-01, -1.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.383679 10 C pz 44 0.345027 10 C pz + 18 0.300504 2 C pz 14 0.266078 2 C pz + 39 0.213324 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.213779D-02 + MO Center= 1.7D-03, 4.6D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.669464 2 C pz 48 -0.618627 10 C pz + 14 0.384209 2 C pz 20 0.385624 3 H s + 39 0.360097 9 H s 44 -0.312644 10 C pz + 35 -0.207701 7 H s 24 -0.177214 5 H s + 45 0.166234 10 C s + + Vector 18 Occ=0.000000D+00 E= 7.256722D-02 + MO Center= 8.4D-01, -8.7D-01, -5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.139319 9 H s 30 -1.012721 6 C s + 33 0.517923 6 C pz 35 0.494684 7 H s + 6 -0.431182 1 C s 32 0.422195 6 C py + 20 0.321280 3 H s 24 0.309664 5 H s + 45 -0.259628 10 C s 8 0.214672 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.364302D-01 + MO Center= 1.0D-01, 1.7D-01, 5.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.249453 1 C s 37 -1.011743 8 H s + 22 -0.952823 4 H s 52 -0.672071 12 H s + 45 0.586533 10 C s 30 0.558929 6 C s + 31 0.558403 6 C px 47 0.528661 10 C py + 50 -0.470778 11 H s 24 -0.456951 5 H s + + Vector 20 Occ=0.000000D+00 E= 1.701016D-01 + MO Center= 4.5D-01, -1.4D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.943899 7 H s 37 -0.858474 8 H s + 33 -0.710206 6 C pz 50 0.702271 11 H s + 52 -0.632636 12 H s 46 0.586696 10 C px + 24 0.574872 5 H s 7 0.506246 1 C px + 6 -0.502996 1 C s 32 0.464578 6 C py + + Vector 21 Occ=0.000000D+00 E= 1.720896D-01 + MO Center= -8.7D-01, -3.2D-01, 3.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.271559 5 H s 22 -0.848897 4 H s + 8 0.735878 1 C py 50 -0.729246 11 H s + 6 -0.715978 1 C s 7 -0.585049 1 C px + 46 -0.542175 10 C px 52 0.540471 12 H s + 39 -0.355442 9 H s 33 -0.328217 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.847813D-01 + MO Center= 2.7D-02, -8.6D-01, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.620112 1 C s 35 1.248746 7 H s + 30 -1.151987 6 C s 20 -1.002462 3 H s + 22 -0.666662 4 H s 33 -0.656918 6 C pz + 37 0.560663 8 H s 24 -0.441130 5 H s + 45 -0.389435 10 C s 31 -0.331640 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.019029D-01 + MO Center= 5.6D-01, 1.1D+00, 3.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.823077 10 C s 30 -1.258987 6 C s + 52 -1.180264 12 H s 50 -1.047544 11 H s + 37 0.792946 8 H s 6 -0.569777 1 C s + 35 0.562626 7 H s 17 -0.509541 2 C py + 47 0.436421 10 C py 15 0.348045 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.102050D-01 + MO Center= -1.1D+00, -8.9D-01, -1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.484839 3 H s 9 1.267063 1 C pz + 24 -0.922024 5 H s 22 -0.714571 4 H s + 15 0.610302 2 C s 30 -0.508319 6 C s + 45 -0.471401 10 C s 35 0.375256 7 H s + 18 -0.357829 2 C pz 5 0.329653 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.409669D-01 + MO Center= -7.5D-02, 2.5D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.004050 4 H s 50 -0.914992 11 H s + 37 -0.906656 8 H s 8 -0.867075 1 C py + 35 0.837373 7 H s 32 0.781338 6 C py + 52 0.762985 12 H s 46 -0.700767 10 C px + 24 -0.691898 5 H s 6 -0.561113 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.642469D-01 + MO Center= -3.0D-01, -2.8D-01, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.940062 2 C s 6 -1.127344 1 C s + 7 -1.128702 1 C px 31 1.010437 6 C px + 30 -0.987414 6 C s 45 -0.771014 10 C s + 17 -0.650112 2 C py 50 0.562135 11 H s + 8 -0.511656 1 C py 46 0.375858 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.559091D-01 + MO Center= 3.8D-01, 3.9D-02, -1.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.545383 2 C px 30 -1.729521 6 C s + 46 -1.416019 10 C px 31 1.228066 6 C px + 32 -1.167397 6 C py 6 1.095839 1 C s + 52 1.053428 12 H s 15 1.040800 2 C s + 50 -1.033310 11 H s 7 0.916660 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.393356D-01 + MO Center= 1.3D-01, 1.1D+00, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.139066 2 C py 45 -2.846696 10 C s + 47 2.832628 10 C py 15 2.131229 2 C s + 31 -1.110331 6 C px 7 0.778070 1 C px + 37 0.750322 8 H s 22 0.624448 4 H s + 30 0.616567 6 C s 8 -0.537059 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.444552D-01 + MO Center= -1.1D-01, -6.6D-01, 7.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.645588 6 C px 7 -0.530843 1 C px + 8 0.496851 1 C py 27 -0.494707 6 C px + 3 0.440434 1 C px 21 -0.382480 4 H s + 15 0.349354 2 C s 36 -0.313700 8 H s + 4 -0.310100 1 C py 43 0.288205 10 C py + + + center of mass + -------------- + x = 0.03912300 y = -0.02127883 z = 0.02077342 + + moments of inertia (a.u.) + ------------------ + 190.489779138993 -7.896719393531 9.263798792960 + -7.896719393531 213.226546843179 16.390655398866 + 9.263798792960 16.390655398866 373.508612221660 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.020769 -0.486263 -0.486263 0.951757 + 1 0 1 0 -0.247949 0.721405 0.721405 -1.690759 + 1 0 0 1 0.062493 -0.225210 -0.225210 0.512913 + + 2 2 0 0 -18.913111 -74.111983 -74.111983 129.310854 + 2 1 1 0 0.321073 -2.738950 -2.738950 5.798973 + 2 1 0 1 0.153466 3.202191 3.202191 -6.250917 + 2 0 2 0 -20.104892 -66.313848 -66.313848 112.522804 + 2 0 1 1 -0.376336 4.721423 4.721423 -9.819183 + 2 0 0 2 -20.575148 -17.381655 -17.381655 14.188163 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.404791 -1.291232 0.251390 -0.004137 -0.003783 -0.005700 + 2 C 0.075888 0.124235 0.053868 0.033961 -0.047043 -0.036945 + 3 H -2.793419 -2.314579 -1.477485 0.001004 0.005843 0.009215 + 4 H -3.964827 -0.012866 0.597474 0.004721 -0.005724 -0.000325 + 5 H -2.352888 -2.663377 1.775406 -0.000906 0.005460 -0.006055 + 6 C 2.363224 -1.367150 0.065838 -0.000475 0.002246 0.078043 + 7 H 2.497905 -2.742474 1.586959 0.003736 0.017121 0.015355 + 8 H 4.098232 -0.261273 -0.056510 0.001319 -0.003080 -0.003205 + 9 H 1.678374 -1.609574 -2.230840 -0.047485 0.042900 -0.046782 + 10 C 0.172990 2.619992 -0.262298 -0.000744 -0.009732 -0.014551 + 11 H -1.435126 3.815519 0.063214 0.009691 -0.003536 0.011010 + 12 H 1.979641 3.582791 -0.398098 -0.000686 -0.000672 -0.000061 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.31252969080384 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + Time after variat. SCF: 110.7 + Time prior to 1st pass: 110.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215997 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.958D+05 #integrals = 8.877D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151894 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2452842606 -2.78D+02 2.76D-04 1.42D-04 111.2 + d= 0,ls=0.0,diis 2 -156.2453104675 -2.62D-05 1.06D-04 9.71D-06 111.5 + d= 0,ls=0.0,diis 3 -156.2453087079 1.76D-06 8.15D-05 2.27D-05 111.8 + d= 0,ls=0.0,diis 4 -156.2453118061 -3.10D-06 1.21D-05 2.01D-07 112.1 + d= 0,ls=0.0,diis 5 -156.2453118383 -3.22D-08 2.77D-06 2.66D-08 112.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2453118416 -3.30D-09 1.01D-06 1.61D-09 112.7 + d= 0,ls=0.0,diis 7 -156.2453118418 -2.58D-10 3.35D-07 9.42D-11 113.0 + + + Total DFT energy = -156.245311841846 + One electron energy = -448.722332204450 + Coulomb energy = 195.603559869986 + Exchange-Corr. energy = -24.577813503323 + Nuclear repulsion energy = 121.451273995941 + + Numeric. integr. density = 32.000020474816 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007556D+01 + MO Center= 1.1D-01, 1.3D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985499 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.325365D-01 + MO Center= 2.1D-01, -1.2D-01, -1.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.395733 2 C s 30 0.239561 6 C s + 6 0.184883 1 C s 10 -0.170486 2 C s + 11 0.167879 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.022705D-01 + MO Center= -5.8D-01, -6.0D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548757 1 C s 30 -0.317586 6 C s + 1 -0.181366 1 C s 2 0.171942 1 C s + 12 -0.162872 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.678811D-01 + MO Center= 3.0D-01, 4.6D-01, 3.8D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416491 10 C s 30 -0.345719 6 C s + 13 0.210475 2 C py 41 0.176498 10 C s + 40 -0.170729 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.301758D-01 + MO Center= 4.9D-01, -5.3D-02, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452918 2 C s 30 -0.290749 6 C s + 45 -0.261874 10 C s 27 -0.195191 6 C px + 6 -0.168661 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.741269D-01 + MO Center= 2.2D-01, -3.9D-01, 4.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.182387 6 C pz 28 0.171424 6 C py + 12 0.164339 2 C px 34 -0.158273 7 H s + 3 -0.151749 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.504012D-01 + MO Center= 8.5D-02, 2.9D-01, 2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.226666 10 C py 13 -0.205494 2 C py + 27 -0.202144 6 C px 45 0.200392 10 C s + 4 -0.188235 1 C py 17 -0.155636 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.300275D-01 + MO Center= -5.6D-01, -3.7D-01, 4.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285109 1 C pz 9 0.213892 1 C pz + 23 0.162456 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.874793D-01 + MO Center= -2.7D-01, -1.9D-02, -7.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.204379 10 C py 13 -0.180137 2 C py + 29 -0.177512 6 C pz 5 0.173704 1 C pz + 4 0.161892 1 C py 33 -0.161555 6 C pz + 19 -0.159009 3 H s 50 0.150613 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.741848D-01 + MO Center= -3.8D-01, -3.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.224527 1 C px 27 0.212344 6 C px + 21 -0.203086 4 H s 4 -0.199251 1 C py + 22 -0.191098 4 H s 7 0.180272 1 C px + 8 -0.163371 1 C py 36 0.154415 8 H s + 37 0.153193 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.465569D-01 + MO Center= 5.8D-02, 3.2D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.218881 10 C px 52 0.206838 12 H s + 3 0.200321 1 C px 12 -0.185262 2 C px + 51 0.182494 12 H s 4 0.175193 1 C py + 46 0.175439 10 C px 13 -0.159833 2 C py + 7 0.153079 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.359117D-01 + MO Center= 3.0D-01, -1.5D-01, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.254709 6 C py 39 -0.209479 9 H s + 32 0.195948 6 C py 14 0.185216 2 C pz + 18 0.161383 2 C pz 5 -0.151948 1 C pz + + Vector 16 Occ=2.000000D+00 E=-1.875730D-01 + MO Center= 3.7D-01, 4.6D-01, -2.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.410470 10 C pz 44 0.347376 10 C pz + 18 0.268170 2 C pz 39 0.256733 9 H s + 33 -0.245657 6 C pz 14 0.203980 2 C pz + 29 -0.179658 6 C pz 32 -0.160467 6 C py + + Vector 17 Occ=0.000000D+00 E= 7.220498D-04 + MO Center= 8.9D-01, -7.0D-01, -7.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.002767 9 H s 30 -0.604352 6 C s + 33 0.505319 6 C pz 32 0.289626 6 C py + 29 0.275309 6 C pz 35 0.242031 7 H s + 38 0.232880 9 H s 20 0.187456 3 H s + 6 -0.185365 1 C s 28 0.151819 6 C py + + Vector 18 Occ=0.000000D+00 E= 4.137557D-02 + MO Center= 4.1D-02, 3.7D-01, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.705385 2 C pz 48 -0.578081 10 C pz + 20 0.396879 3 H s 14 0.383975 2 C pz + 39 0.310820 9 H s 44 -0.287379 10 C pz + 30 0.283634 6 C s 45 0.256142 10 C s + 35 -0.245548 7 H s 50 -0.163518 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.334884D-01 + MO Center= 6.2D-02, -7.5D-02, 1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.399001 1 C s 37 -0.974070 8 H s + 22 -0.862708 4 H s 30 0.788021 6 C s + 24 -0.686878 5 H s 52 -0.642422 12 H s + 31 0.562171 6 C px 45 0.534112 10 C s + 20 -0.488210 3 H s 47 0.490178 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.639145D-01 + MO Center= 4.8D-01, -8.0D-01, 4.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.196706 7 H s 24 0.889790 5 H s + 37 -0.851195 8 H s 8 0.722186 1 C py + 32 0.688761 6 C py 33 -0.690028 6 C pz + 52 -0.349147 12 H s 20 0.335146 3 H s + 22 -0.302148 4 H s 39 -0.287869 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.731841D-01 + MO Center= -8.4D-01, 2.6D-01, 2.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.082219 4 H s 50 0.901050 11 H s + 24 -0.890337 5 H s 7 0.816686 1 C px + 52 -0.696160 12 H s 46 0.685538 10 C px + 8 -0.532944 1 C py 31 0.313369 6 C px + 37 -0.271183 8 H s 16 0.267991 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.833107D-01 + MO Center= -9.4D-03, -9.0D-01, 2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.765667 1 C s 30 -1.300535 6 C s + 35 1.103987 7 H s 20 -0.993850 3 H s + 37 0.729094 8 H s 24 -0.716456 5 H s + 22 -0.594981 4 H s 33 -0.504067 6 C pz + 31 -0.338842 6 C px 16 0.308121 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.056899D-01 + MO Center= 4.0D-01, 7.5D-01, -7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.618981 10 C s 30 -1.321664 6 C s + 52 -1.093100 12 H s 50 -0.984689 11 H s + 37 0.738740 8 H s 20 0.708395 3 H s + 15 0.637141 2 C s 6 -0.632912 1 C s + 35 0.573802 7 H s 17 -0.545247 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.116041D-01 + MO Center= -1.0D+00, -4.1D-01, -1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.380907 3 H s 9 1.207419 1 C pz + 45 -1.077214 10 C s 24 -0.843471 5 H s + 22 -0.814857 4 H s 52 0.601591 12 H s + 15 0.579992 2 C s 50 0.511384 11 H s + 18 -0.399643 2 C pz 5 0.313367 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.461618D-01 + MO Center= 3.6D-02, 2.7D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.936708 11 H s 37 0.903939 8 H s + 22 -0.898324 4 H s 35 -0.898550 7 H s + 8 0.869959 1 C py 52 -0.840070 12 H s + 32 -0.759746 6 C py 46 0.747935 10 C px + 24 0.673677 5 H s 6 0.601855 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.650979D-01 + MO Center= -3.9D-01, -1.7D-01, 1.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.885493 2 C s 6 -1.153541 1 C s + 7 -1.156967 1 C px 31 0.931288 6 C px + 30 -0.899818 6 C s 45 -0.788915 10 C s + 50 0.767738 11 H s 17 -0.609619 2 C py + 46 0.558170 10 C px 8 -0.458175 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.656453D-01 + MO Center= 5.1D-01, -2.5D-02, 3.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.629903 2 C px 30 -1.878225 6 C s + 15 1.583679 2 C s 32 -1.332493 6 C py + 46 -1.327556 10 C px 31 1.309714 6 C px + 6 1.030231 1 C s 52 0.960984 12 H s + 50 -0.951106 11 H s 7 0.892679 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.354753D-01 + MO Center= 1.8D-01, 9.2D-01, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088082 2 C py 45 -2.699177 10 C s + 47 2.669053 10 C py 15 1.780824 2 C s + 31 -1.302097 6 C px 30 0.835441 6 C s + 37 0.803265 8 H s 7 0.715187 1 C px + 18 -0.601235 2 C pz 22 0.594574 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.437654D-01 + MO Center= -1.8D-01, -6.0D-01, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.571206 6 C px 7 0.520176 1 C px + 27 0.498427 6 C px 8 -0.478590 1 C py + 3 -0.421404 1 C px 21 0.394141 4 H s + 4 0.322948 1 C py 43 -0.307344 10 C py + 23 -0.288106 5 H s 36 0.279024 8 H s + + + center of mass + -------------- + x = 0.05892943 y = -0.05530109 z = 0.03055571 + + moments of inertia (a.u.) + ------------------ + 188.378435659678 -11.342575368736 4.087019856424 + -11.342575368736 214.222683706798 26.123125902902 + 4.087019856424 26.123125902902 366.239600480376 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.014574 -0.735709 -0.735709 1.456844 + 1 0 1 0 -0.366470 1.095948 1.095948 -2.558366 + 1 0 0 1 0.093732 -0.334320 -0.334320 0.762373 + + 2 2 0 0 -18.915577 -73.305935 -73.305935 127.696293 + 2 1 1 0 0.373082 -3.932768 -3.932768 8.238619 + 2 1 0 1 0.227374 1.670652 1.670652 -3.113929 + 2 0 2 0 -20.626393 -64.896169 -64.896169 109.165944 + 2 0 1 1 -0.406177 7.699479 7.699479 -15.805134 + 2 0 0 2 -20.533912 -18.418660 -18.418660 16.303409 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.379576 -1.336636 0.265377 -0.003356 -0.004187 -0.007649 + 2 C 0.111894 0.059292 0.068286 0.049144 -0.061696 -0.029025 + 3 H -2.815428 -2.276905 -1.488735 0.001945 0.007068 0.011542 + 4 H -3.913695 -0.059539 0.690781 0.005559 -0.007493 -0.001080 + 5 H -2.320747 -2.763930 1.727567 -0.001250 0.007285 -0.007643 + 6 C 2.372628 -1.359612 0.238341 -0.021112 0.008076 0.074483 + 7 H 2.474789 -2.789320 1.693360 0.003669 0.021502 0.014793 + 8 H 4.116317 -0.276823 0.113606 0.001778 -0.002775 -0.002605 + 9 H 1.404803 -1.125433 -2.375423 -0.049941 0.052352 -0.045884 + 10 C 0.203382 2.549280 -0.413313 0.001821 -0.015822 -0.020722 + 11 H -1.362589 3.769746 -0.016325 0.012665 -0.003356 0.013441 + 12 H 2.023423 3.489893 -0.534604 -0.000921 -0.000954 0.000347 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.24531184184588 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 113.7 + Time prior to 1st pass: 113.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215997 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.963D+05 #integrals = 8.914D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151894 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1863072534 -2.78D+02 2.66D-04 1.43D-04 114.2 + d= 0,ls=0.0,diis 2 -156.1863276906 -2.04D-05 2.15D-04 2.20D-05 114.5 + d= 0,ls=0.0,diis 3 -156.1863180166 9.67D-06 1.93D-04 8.15D-05 114.9 + d= 0,ls=0.0,diis 4 -156.1863303670 -1.24D-05 3.09D-05 2.49D-06 115.2 + d= 0,ls=0.0,diis 5 -156.1863307617 -3.95D-07 7.68D-06 7.94D-08 115.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1863307759 -1.42D-08 1.63D-06 2.89D-09 115.8 + d= 0,ls=0.0,diis 7 -156.1863307764 -5.21D-10 1.20D-06 6.33D-10 116.1 + + + Total DFT energy = -156.186330776417 + One electron energy = -448.930384597776 + Coulomb energy = 195.707239099523 + Exchange-Corr. energy = -24.568104403387 + Nuclear repulsion energy = 121.604919125222 + + Numeric. integr. density = 31.999994033367 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007243D+01 + MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985577 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.410698D-01 + MO Center= 1.6D-01, -1.0D-01, -2.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449947 2 C s 6 0.191038 1 C s + 30 0.178541 6 C s 10 -0.177146 2 C s + 11 0.170484 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.061667D-01 + MO Center= -6.8D-01, -5.6D-01, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558410 1 C s 30 -0.238776 6 C s + 1 -0.185146 1 C s 2 0.176061 1 C s + 12 -0.164595 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.638412D-01 + MO Center= 4.3D-01, 3.2D-01, 4.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.398327 10 C s 30 0.380102 6 C s + 13 -0.210994 2 C py 41 -0.163967 10 C s + 40 0.160929 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.311589D-01 + MO Center= 4.5D-01, 1.9D-03, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476413 2 C s 30 -0.312843 6 C s + 45 -0.294422 10 C s 27 -0.171556 6 C px + 6 -0.166978 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.766498D-01 + MO Center= 3.1D-03, -3.2D-01, 2.2D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173825 2 C px 3 0.164920 1 C px + 16 -0.159735 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.501469D-01 + MO Center= 2.0D-02, 7.8D-02, 8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.211047 1 C py 27 0.203230 6 C px + 45 -0.191265 10 C s 43 -0.189695 10 C py + 13 0.182824 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.351621D-01 + MO Center= -5.9D-01, -4.2D-01, 4.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285025 1 C pz 9 0.217341 1 C pz + 19 -0.157844 3 H s 28 0.152452 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.791830D-01 + MO Center= -6.8D-01, -2.1D-01, 1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.250349 1 C py 13 -0.213319 2 C py + 43 0.210937 10 C py 8 0.203556 1 C py + 21 0.203368 4 H s 22 0.197725 4 H s + 27 -0.170799 6 C px 3 -0.152487 1 C px + + Vector 13 Occ=2.000000D+00 E=-3.701042D-01 + MO Center= 4.6D-01, -1.3D-01, 8.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.171515 6 C pz 36 -0.169219 8 H s + 42 0.166454 10 C px 27 -0.159253 6 C px + 37 -0.159118 8 H s 3 -0.153573 1 C px + 34 0.153479 7 H s 33 0.150447 6 C pz + + Vector 14 Occ=2.000000D+00 E=-3.514601D-01 + MO Center= 1.4D-01, -3.3D-01, -1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.245194 9 H s 28 0.232782 6 C py + 14 0.206572 2 C pz 5 -0.192139 1 C pz + 18 0.186809 2 C pz 32 0.177525 6 C py + 9 -0.164522 1 C pz 38 -0.154446 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.470481D-01 + MO Center= 7.0D-02, 6.4D-01, -8.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.268455 10 C px 52 0.222371 12 H s + 46 0.215173 10 C px 51 0.203216 12 H s + 12 -0.198376 2 C px 3 0.190607 1 C px + 4 0.154608 1 C py + + Vector 16 Occ=2.000000D+00 E=-1.560039D-01 + MO Center= 5.6D-01, 3.6D-01, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.458065 10 C pz 33 -0.367690 6 C pz + 44 0.349440 10 C pz 29 -0.239640 6 C pz + 32 -0.215087 6 C py 28 -0.188570 6 C py + 39 0.179131 9 H s 18 0.161977 2 C pz + + Vector 17 Occ=0.000000D+00 E=-5.265828D-02 + MO Center= 7.2D-01, -4.0D-01, -7.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.897511 9 H s 33 0.381412 6 C pz + 30 -0.341633 6 C s 38 0.272573 9 H s + 29 0.262762 6 C pz 18 0.195505 2 C pz + 32 0.194888 6 C py 45 -0.180769 10 C s + 15 -0.160625 2 C s 20 0.160469 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.329965D-02 + MO Center= 1.2D-01, 1.8D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.742833 2 C pz 48 -0.483392 10 C pz + 20 0.414532 3 H s 14 0.388024 2 C pz + 39 0.383351 9 H s 30 0.304841 6 C s + 45 0.294089 10 C s 15 -0.273596 2 C s + 44 -0.241642 10 C pz 33 -0.229120 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.335837D-01 + MO Center= -2.5D-01, -2.9D-01, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558974 1 C s 24 -0.875854 5 H s + 22 -0.863899 4 H s 37 -0.789796 8 H s + 30 0.708154 6 C s 52 -0.615448 12 H s + 20 -0.563903 3 H s 45 0.510038 10 C s + 31 0.501659 6 C px 35 -0.468300 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.651122D-01 + MO Center= 2.0D-01, -7.5D-01, 4.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.032465 7 H s 24 0.960773 5 H s + 8 0.881243 1 C py 37 -0.862307 8 H s + 32 0.666004 6 C py 22 -0.633639 4 H s + 33 -0.522856 6 C pz 15 -0.333885 2 C s + 52 -0.329721 12 H s 31 0.274881 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.716654D-01 + MO Center= -6.8D-01, 2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.069317 4 H s 7 0.890454 1 C px + 50 0.858843 11 H s 24 -0.745825 5 H s + 52 -0.747150 12 H s 46 0.681879 10 C px + 8 -0.418903 1 C py 37 -0.396993 8 H s + 15 -0.336498 2 C s 31 0.327862 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.850834D-01 + MO Center= -9.4D-02, -7.2D-01, 3.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800626 1 C s 30 -1.155950 6 C s + 20 -1.126655 3 H s 35 0.969013 7 H s + 37 0.702798 8 H s 24 -0.588034 5 H s + 15 -0.521395 2 C s 45 -0.469249 10 C s + 22 -0.466409 4 H s 50 0.462596 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.067588D-01 + MO Center= -3.6D-01, -7.3D-01, -3.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.385269 6 C s 20 1.292920 3 H s + 9 1.090164 1 C pz 15 0.818744 2 C s + 24 -0.699395 5 H s 35 0.702799 7 H s + 37 0.699784 8 H s 22 -0.641865 4 H s + 45 0.430269 10 C s 50 -0.355018 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.125082D-01 + MO Center= 4.7D-03, 9.4D-01, -3.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.886901 10 C s 52 -1.143693 12 H s + 50 -1.058534 11 H s 30 -0.791347 6 C s + 9 -0.644515 1 C pz 20 -0.644027 3 H s + 22 0.574625 4 H s 24 0.510343 5 H s + 37 0.476469 8 H s 35 0.409822 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.518642D-01 + MO Center= 3.0D-01, 9.3D-02, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.061062 7 H s 37 -0.966436 8 H s + 15 0.904912 2 C s 8 -0.850215 1 C py + 50 -0.837435 11 H s 52 0.834173 12 H s + 22 0.772683 4 H s 32 0.776518 6 C py + 46 -0.701830 10 C px 24 -0.614899 5 H s + + Vector 26 Occ=0.000000D+00 E= 2.623424D-01 + MO Center= -4.5D-01, 4.6D-02, 1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.733593 2 C s 6 -1.146108 1 C s + 7 -1.143663 1 C px 50 0.966218 11 H s + 30 -0.813683 6 C s 45 -0.783199 10 C s + 46 0.775354 10 C px 31 0.766532 6 C px + 16 -0.496808 2 C px 17 -0.482815 2 C py + + Vector 27 Occ=0.000000D+00 E= 3.725664D-01 + MO Center= 5.7D-01, 1.7D-02, 5.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.558873 2 C px 15 2.165226 2 C s + 30 -1.852162 6 C s 32 -1.461668 6 C py + 45 -1.181683 10 C s 31 1.159067 6 C px + 46 -1.138727 10 C px 47 1.091097 10 C py + 6 0.954179 1 C s 7 0.919544 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.280138D-01 + MO Center= 3.3D-01, 6.1D-01, -1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.920501 2 C py 45 -2.304832 10 C s + 47 2.307479 10 C py 31 -1.672247 6 C px + 30 1.299548 6 C s 15 0.956686 2 C s + 16 -0.933230 2 C px 37 0.842619 8 H s + 18 -0.771401 2 C pz 52 -0.708251 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.460378D-01 + MO Center= -2.9D-01, -4.8D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.515951 1 C py 7 0.476289 1 C px + 27 0.472715 6 C px 31 -0.462342 6 C px + 21 0.398793 4 H s 4 0.367607 1 C py + 3 -0.362946 1 C px 23 -0.341201 5 H s + 43 -0.331042 10 C py 47 0.246158 10 C py + + + center of mass + -------------- + x = 0.07940258 y = -0.09014298 z = 0.03979989 + + moments of inertia (a.u.) + ------------------ + 188.618421028159 -14.338389843732 -1.233855022941 + -14.338389843732 217.048835265664 35.791825934256 + -1.233855022941 35.791825934256 360.181085914855 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.184473 -1.081703 -1.081703 1.978932 + 1 0 1 0 -0.398562 1.524156 1.524156 -3.446874 + 1 0 0 1 -0.009173 -0.503641 -0.503641 0.998110 + + 2 2 0 0 -19.357977 -72.862336 -72.862336 126.366695 + 2 1 1 0 0.766354 -4.749382 -4.749382 10.265118 + 2 1 0 1 -0.113344 -0.125945 -0.125945 0.138547 + 2 0 2 0 -21.194547 -63.881476 -63.881476 106.568406 + 2 0 1 1 -0.022398 10.903806 10.903806 -21.830010 + 2 0 0 2 -20.115668 -19.685810 -19.685810 19.255951 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.355040 -1.381735 0.278877 0.000337 -0.003087 -0.008981 + 2 C 0.150661 -0.010538 0.076251 0.044127 -0.039008 0.017279 + 3 H -2.837284 -2.239576 -1.499392 0.002941 0.006714 0.011271 + 4 H -3.863035 -0.105667 0.782763 0.005860 -0.008530 -0.002063 + 5 H -2.288994 -2.862776 1.680176 -0.002177 0.007831 -0.008073 + 6 C 2.383776 -1.354186 0.415584 -0.051927 0.030676 0.033197 + 7 H 2.452382 -2.834865 1.800179 0.002421 0.020352 0.008534 + 8 H 4.134491 -0.292356 0.281205 0.001101 -0.001760 -0.001812 + 9 H 1.129094 -0.641944 -2.518661 -0.021422 0.027784 -0.050325 + 10 C 0.233348 2.481082 -0.564874 0.005072 -0.037305 -0.012588 + 11 H -1.290714 3.724335 -0.094203 0.014454 -0.003087 0.013613 + 12 H 2.066516 3.398239 -0.668986 -0.000788 -0.000580 -0.000051 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.18633077641732 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 116.8 + Time prior to 1st pass: 116.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215997 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.963D+05 #integrals = 8.932D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151894 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1860543544 -2.78D+02 2.66D-04 1.43D-04 117.8 + d= 0,ls=0.0,diis 2 -156.1860745731 -2.02D-05 2.22D-04 2.29D-05 118.1 + d= 0,ls=0.0,diis 3 -156.1860644468 1.01D-05 1.97D-04 8.51D-05 118.3 + d= 0,ls=0.0,diis 4 -156.1860773901 -1.29D-05 3.08D-05 2.48D-06 118.7 + d= 0,ls=0.0,diis 5 -156.1860777827 -3.93D-07 7.65D-06 7.95D-08 118.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1860777970 -1.43D-08 1.63D-06 2.77D-09 119.2 + d= 0,ls=0.0,diis 7 -156.1860777975 -5.06D-10 1.20D-06 6.22D-10 119.6 + + + Total DFT energy = -156.186077797472 + One electron energy = -448.927916990242 + Coulomb energy = 195.705868575495 + Exchange-Corr. energy = -24.567998409337 + Nuclear repulsion energy = 121.603969026613 + + Numeric. integr. density = 31.999992670036 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007250D+01 + MO Center= 1.3D+00, -7.1D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985578 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.411195D-01 + MO Center= 8.4D-02, 3.1D-02, -6.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450278 2 C s 6 0.191192 1 C s + 10 -0.177194 2 C s 45 0.177876 10 C s + 11 0.170531 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.061841D-01 + MO Center= -7.7D-01, -3.9D-01, 6.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558541 1 C s 45 -0.237646 10 C s + 1 -0.185188 1 C s 2 0.176106 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.638399D-01 + MO Center= 5.6D-01, 1.0D-01, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.398175 6 C s 45 -0.380523 10 C s + 13 -0.176981 2 C py 26 0.163809 6 C s + 25 -0.160789 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.311127D-01 + MO Center= 3.0D-01, 2.7D-01, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476774 2 C s 45 -0.313168 10 C s + 30 -0.294511 6 C s 43 -0.199323 10 C py + 6 -0.167019 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.766350D-01 + MO Center= -1.8D-01, 3.0D-03, -9.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.185481 10 C px 12 0.166033 2 C px + 16 0.163653 2 C px 3 -0.162705 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.501582D-01 + MO Center= 1.3D-01, -1.1D-01, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.212487 6 C px 13 0.199671 2 C py + 30 0.191225 6 C s 4 0.188997 1 C py + 43 -0.164756 10 C py 17 0.152113 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.352226D-01 + MO Center= -6.0D-01, -4.0D-01, 3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279192 1 C pz 9 0.214041 1 C pz + 19 -0.157654 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.791939D-01 + MO Center= -5.1D-01, -5.1D-01, 2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.232786 1 C py 23 -0.204066 5 H s + 24 -0.198328 5 H s 8 0.193518 1 C py + 13 -0.185325 2 C py 43 0.185053 10 C py + 27 -0.175116 6 C px + + Vector 13 Occ=2.000000D+00 E=-3.698974D-01 + MO Center= 2.1D-01, 3.3D-01, -5.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.242716 10 C px 28 -0.202266 6 C py + 46 0.193222 10 C px 4 0.177158 1 C py + 51 0.169271 12 H s 12 -0.159018 2 C px + 52 0.159079 12 H s 49 -0.154643 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.516946D-01 + MO Center= -7.7D-02, 5.2D-02, -2.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.244712 9 H s 5 0.190529 1 C pz + 13 -0.168097 2 C py 9 0.161640 1 C pz + 29 -0.156454 6 C pz 38 0.154078 9 H s + 18 -0.151346 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.470930D-01 + MO Center= 6.4D-01, -3.7D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.239439 1 C px 37 0.221905 8 H s + 27 0.211710 6 C px 12 -0.204730 2 C px + 36 0.202669 8 H s 7 0.189194 1 C px + 28 0.166735 6 C py 32 0.150758 6 C py + + Vector 16 Occ=2.000000D+00 E=-1.558353D-01 + MO Center= 7.3D-01, 7.2D-02, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.417079 10 C pz 33 0.394315 6 C pz + 44 -0.298962 10 C pz 29 0.288270 6 C pz + 32 0.244647 6 C py 28 0.208517 6 C py + 18 0.179811 2 C pz 39 0.177632 9 H s + + Vector 17 Occ=0.000000D+00 E=-5.288637D-02 + MO Center= 3.4D-01, 2.8D-01, -9.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.897574 9 H s 48 0.406803 10 C pz + 45 -0.340258 10 C s 38 0.272803 9 H s + 44 0.267547 10 C pz 18 0.203091 2 C pz + 30 -0.180487 6 C s 15 -0.161061 2 C s + 20 0.160544 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.321821D-02 + MO Center= 3.4D-01, -2.1D-01, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.742630 2 C pz 33 -0.429314 6 C pz + 20 0.413951 3 H s 14 0.381588 2 C pz + 39 0.382629 9 H s 45 0.306594 10 C s + 30 0.293367 6 C s 15 -0.273894 2 C s + 48 -0.262721 10 C pz 32 -0.253032 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.335908D-01 + MO Center= -3.6D-01, -9.1D-02, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.560334 1 C s 22 -0.872846 4 H s + 24 -0.868232 5 H s 52 -0.787951 12 H s + 45 0.706785 10 C s 37 -0.615062 8 H s + 20 -0.564856 3 H s 30 0.510203 6 C s + 47 0.506665 10 C py 50 -0.468809 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.650931D-01 + MO Center= -5.3D-01, 5.5D-01, 9.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.027749 11 H s 22 0.962312 4 H s + 52 -0.865026 12 H s 7 0.816716 1 C px + 46 0.810334 10 C px 24 -0.628397 5 H s + 8 -0.365811 1 C py 15 -0.332600 2 C s + 37 -0.332147 8 H s 31 0.289453 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.716924D-01 + MO Center= -1.3D-01, -7.0D-01, 4.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.065021 5 H s 8 0.994160 1 C py + 35 0.863068 7 H s 22 -0.755995 4 H s + 37 -0.743582 8 H s 32 0.559907 6 C py + 33 -0.408396 6 C pz 52 -0.390993 12 H s + 15 -0.343685 2 C s 4 0.265729 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.850509D-01 + MO Center= -5.6D-01, 1.1D-01, -2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.799228 1 C s 45 -1.150963 10 C s + 20 -1.131643 3 H s 50 0.971524 11 H s + 52 0.699614 12 H s 22 -0.575208 4 H s + 47 -0.534662 10 C py 15 -0.521979 2 C s + 24 -0.475822 5 H s 30 -0.470082 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.068750D-01 + MO Center= -7.3D-01, -1.5D-01, -2.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.371454 10 C s 20 1.303257 3 H s + 9 1.125750 1 C pz 15 0.815241 2 C s + 22 -0.711414 4 H s 50 0.695485 11 H s + 52 0.694550 12 H s 24 -0.653386 5 H s + 18 -0.465880 2 C pz 30 0.393613 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.124030D-01 + MO Center= 8.7D-01, -5.2D-01, 4.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.896470 6 C s 37 -1.150767 8 H s + 35 -1.065295 7 H s 45 -0.817517 10 C s + 20 -0.618209 3 H s 9 -0.609560 1 C pz + 24 0.561495 5 H s 22 0.497880 4 H s + 52 0.489097 12 H s 50 0.420876 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.519654D-01 + MO Center= 2.5D-01, 1.9D-01, 2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.058274 11 H s 46 0.998909 10 C px + 52 -0.967780 12 H s 15 0.887456 2 C s + 35 -0.849083 7 H s 37 0.833564 8 H s + 7 -0.769687 1 C px 24 0.771846 5 H s + 32 -0.689103 6 C py 22 -0.618868 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.622270D-01 + MO Center= -1.8D-01, -4.4D-01, 3.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.739847 2 C s 6 -1.149407 1 C s + 35 0.961309 7 H s 7 -0.895363 1 C px + 8 -0.842895 1 C py 45 -0.816482 10 C s + 30 -0.786700 6 C s 16 -0.714805 2 C px + 31 0.713641 6 C px 47 0.688879 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.725493D-01 + MO Center= 3.9D-01, 3.4D-01, -4.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.166591 2 C s 16 1.961348 2 C px + 45 -1.852977 10 C s 47 1.766722 10 C py + 17 1.702034 2 C py 32 -1.433339 6 C py + 30 -1.181585 6 C s 7 1.087231 1 C px + 6 0.953452 1 C s 35 -0.844480 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.279870D-01 + MO Center= 7.7D-01, -1.7D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.303512 2 C py 30 2.302067 6 C s + 31 -2.276272 6 C px 16 -2.008721 2 C px + 47 1.383592 10 C py 45 -1.301230 10 C s + 15 -0.952471 2 C s 46 0.859349 10 C px + 52 -0.842774 12 H s 8 -0.834068 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.460276D-01 + MO Center= -5.0D-01, -1.0D-01, 7.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.628274 1 C py 4 -0.466779 1 C py + 46 -0.416806 10 C px 23 0.400091 5 H s + 43 0.359405 10 C py 27 -0.353570 6 C px + 21 -0.339499 4 H s 42 0.336700 10 C px + 47 -0.275615 10 C py 9 -0.273879 1 C pz + + + center of mass + -------------- + x = 0.09942435 y = -0.12571712 z = 0.05052842 + + moments of inertia (a.u.) + ------------------ + 190.642780280264 -17.290838818087 -6.394444837391 + -17.290838818087 221.165577418495 45.331618020273 + -6.394444837391 45.331618020273 354.043769530645 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.417878 -1.453694 -1.453694 2.489510 + 1 0 1 0 0.013168 2.183611 2.183611 -4.354055 + 1 0 0 1 -0.134754 -0.703227 -0.703227 1.271700 + + 2 2 0 0 -19.975476 -72.489928 -72.489928 125.004380 + 2 1 1 0 1.096654 -5.493958 -5.493958 12.084570 + 2 1 0 1 -0.561374 -1.953207 -1.953207 3.345041 + 2 0 2 0 -20.427043 -62.412625 -62.412625 104.398208 + 2 0 1 1 0.362372 14.114422 14.114422 -27.866473 + 2 0 0 2 -20.413029 -21.757059 -21.757059 23.101089 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.330111 -1.425992 0.292459 -0.000177 -0.002186 -0.009313 + 2 C 0.193431 -0.086561 0.099146 -0.010885 0.058956 -0.011846 + 3 H -2.858420 -2.202173 -1.510071 0.004305 0.004257 0.011995 + 4 H -3.813178 -0.151679 0.873663 0.007021 -0.008517 -0.003221 + 5 H -2.257829 -2.960404 1.632978 -0.003121 0.007404 -0.006792 + 6 C 2.386006 -1.343103 0.590548 -0.024237 0.014245 -0.027833 + 7 H 2.430053 -2.879083 1.904162 0.002243 0.018946 0.006808 + 8 H 4.152218 -0.307673 0.446733 -0.000918 -0.000431 -0.000154 + 9 H 0.857388 -0.157798 -2.665406 0.022490 -0.050117 -0.026991 + 10 C 0.265535 2.408843 -0.721597 -0.011638 -0.040657 0.054246 + 11 H -1.218700 3.678611 -0.172076 0.015243 -0.002789 0.015648 + 12 H 2.108809 3.307026 -0.801621 -0.000326 0.000888 -0.002549 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.18607779747202 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 120.2 + Time prior to 1st pass: 120.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215997 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.958D+05 #integrals = 8.928D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151894 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2449512525 -2.78D+02 2.76D-04 1.42D-04 120.9 + d= 0,ls=0.0,diis 2 -156.2449774685 -2.62D-05 1.02D-04 9.05D-06 121.2 + d= 0,ls=0.0,diis 3 -156.2449758136 1.65D-06 7.92D-05 2.13D-05 121.5 + d= 0,ls=0.0,diis 4 -156.2449787156 -2.90D-06 1.21D-05 2.02D-07 121.8 + d= 0,ls=0.0,diis 5 -156.2449787488 -3.33D-08 2.55D-06 2.17D-08 122.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2449787514 -2.62D-09 1.01D-06 1.69D-09 122.4 + d= 0,ls=0.0,diis 7 -156.2449787517 -2.69D-10 3.49D-07 9.71D-11 122.7 + + + Total DFT energy = -156.244978751707 + One electron energy = -448.717926833979 + Coulomb energy = 195.601148401225 + Exchange-Corr. energy = -24.577522416671 + Nuclear repulsion energy = 121.449322097718 + + Numeric. integr. density = 32.000021932700 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007550D+01 + MO Center= 1.3D+00, -7.0D-01, 4.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985500 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.325576D-01 + MO Center= 9.7D-02, 8.2D-02, -7.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.395990 2 C s 45 0.239223 10 C s + 6 0.184976 1 C s 10 -0.170517 2 C s + 11 0.167892 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.022544D-01 + MO Center= -7.5D-01, -2.9D-01, 2.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548904 1 C s 45 -0.317038 10 C s + 1 -0.181436 1 C s 2 0.172018 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.678707D-01 + MO Center= 6.0D-01, -8.1D-02, 1.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416418 6 C s 45 -0.346208 10 C s + 26 0.176446 6 C s 25 -0.170688 6 C s + 12 0.150621 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.301799D-01 + MO Center= 2.8D-01, 3.3D-01, -8.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.453126 2 C s 45 -0.291008 10 C s + 30 -0.261984 6 C s 43 -0.227942 10 C py + 6 -0.168613 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.740961D-01 + MO Center= -1.3D-01, 2.2D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.205827 10 C px 49 -0.158082 11 H s + 3 -0.155213 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.504142D-01 + MO Center= 3.4D-01, -1.7D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.230815 6 C px 30 0.200365 6 C s + 13 0.167972 2 C py 4 0.166175 1 C py + 42 -0.154616 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.300450D-01 + MO Center= -5.5D-01, -4.1D-01, 5.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240656 1 C pz 9 0.182330 1 C pz + 21 0.163518 4 H s 28 0.162875 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.873074D-01 + MO Center= -7.5D-02, -3.7D-01, 2.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.224787 1 C pz 28 -0.200507 6 C py + 9 0.181745 1 C pz 19 -0.158876 3 H s + 12 -0.151649 2 C px 35 0.150672 7 H s + + Vector 13 Occ=2.000000D+00 E=-3.741905D-01 + MO Center= -4.8D-01, -1.9D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.290193 1 C py 8 0.232784 1 C py + 23 -0.203337 5 H s 42 0.198021 10 C px + 24 -0.191315 5 H s 51 0.154929 12 H s + 52 0.153580 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.465753D-01 + MO Center= 3.6D-01, -2.2D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.264926 1 C px 12 -0.247308 2 C px + 27 0.226023 6 C px 7 0.206886 1 C px + 37 0.206907 8 H s 36 0.182501 8 H s + 16 -0.173391 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.361240D-01 + MO Center= 1.4D-01, 1.2D-01, -1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.232030 2 C py 39 -0.209412 9 H s + 44 0.204248 10 C pz 48 0.179964 10 C pz + 29 0.176427 6 C pz 17 0.164193 2 C py + + Vector 16 Occ=2.000000D+00 E=-1.873882D-01 + MO Center= 7.0D-01, -1.4D-01, -7.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.339268 6 C pz 18 0.291861 2 C pz + 29 0.282396 6 C pz 48 -0.283147 10 C pz + 39 0.256660 9 H s 32 0.239478 6 C py + 14 0.235842 2 C pz 44 -0.227400 10 C pz + 28 0.210053 6 C py + + Vector 17 Occ=0.000000D+00 E= 2.723845D-04 + MO Center= 1.8D-01, 5.6D-01, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.001977 9 H s 45 -0.602071 10 C s + 48 0.552472 10 C pz 44 0.295822 10 C pz + 50 0.240426 11 H s 38 0.233226 9 H s + 20 0.186935 3 H s 6 -0.185224 1 C s + + Vector 18 Occ=0.000000D+00 E= 4.136125D-02 + MO Center= 4.4D-01, -3.3D-01, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.694345 2 C pz 33 -0.496968 6 C pz + 20 0.395756 3 H s 14 0.366422 2 C pz + 32 -0.307838 6 C py 39 0.309173 9 H s + 45 0.286679 10 C s 30 0.255861 6 C s + 50 -0.246208 11 H s 29 -0.243510 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.334779D-01 + MO Center= 2.1D-03, 2.8D-02, 1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.398282 1 C s 52 -0.973515 12 H s + 24 -0.865842 5 H s 45 0.789144 10 C s + 22 -0.682793 4 H s 37 -0.641606 8 H s + 30 0.533917 6 C s 47 0.497460 10 C py + 20 -0.488637 3 H s 31 0.461161 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.638332D-01 + MO Center= -4.0D-01, 7.9D-01, -2.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.196411 11 H s 22 0.881852 4 H s + 46 0.872510 10 C px 52 -0.854841 12 H s + 7 0.743877 1 C px 48 -0.369443 10 C pz + 47 -0.360006 10 C py 37 -0.353857 8 H s + 20 0.335433 3 H s 24 -0.290702 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.732715D-01 + MO Center= -2.6D-01, -8.0D-01, 5.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.076004 5 H s 8 0.992865 1 C py + 22 -0.909684 4 H s 35 0.901810 7 H s + 37 -0.689450 8 H s 32 0.580317 6 C py + 33 -0.391685 6 C pz 4 0.266201 1 C py + 47 0.258914 10 C py 52 -0.257405 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.832417D-01 + MO Center= -7.0D-01, 3.2D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.763509 1 C s 45 -1.295794 10 C s + 50 1.104134 11 H s 20 -0.996425 3 H s + 52 0.729706 12 H s 22 -0.704544 4 H s + 24 -0.608975 5 H s 47 -0.543442 10 C py + 17 0.315844 2 C py 48 -0.301785 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.058171D-01 + MO Center= 9.4D-01, -1.5D-01, 2.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.636401 6 C s 45 -1.318344 10 C s + 37 -1.107329 8 H s 35 -0.989310 7 H s + 52 0.739201 12 H s 20 0.688045 3 H s + 6 -0.631301 1 C s 15 0.625756 2 C s + 50 0.569401 11 H s 9 0.456401 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.115097D-01 + MO Center= -8.2D-01, -8.6D-01, -3.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.392077 3 H s 9 1.238141 1 C pz + 30 -1.051820 6 C s 22 -0.847405 4 H s + 24 -0.814652 5 H s 15 0.582661 2 C s + 37 0.580862 8 H s 35 0.498218 7 H s + 18 -0.347675 2 C pz 5 0.315703 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.462175D-01 + MO Center= 2.6D-01, -1.3D-01, 3.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.946080 7 H s 52 -0.903429 12 H s + 24 0.896439 5 H s 46 0.897749 10 C px + 50 0.894392 11 H s 37 0.837709 8 H s + 7 -0.736283 1 C px 22 -0.677428 4 H s + 32 -0.648087 6 C py 6 -0.598840 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.649969D-01 + MO Center= -3.2D-01, -3.0D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.890309 2 C s 6 -1.155905 1 C s + 7 -0.952283 1 C px 45 -0.902610 10 C s + 47 0.840103 10 C py 8 -0.825482 1 C py + 30 -0.791566 6 C s 35 0.763375 7 H s + 16 -0.753308 2 C px 31 0.594969 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.656181D-01 + MO Center= 3.2D-01, 3.0D-01, -6.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.972074 2 C py 45 -1.878799 10 C s + 47 1.770177 10 C py 16 1.636320 2 C px + 15 1.581838 2 C s 32 -1.342586 6 C py + 7 1.160118 1 C px 6 1.029941 1 C s + 37 0.962972 8 H s 35 -0.952017 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.354850D-01 + MO Center= 9.4D-01, -4.3D-01, 2.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.698300 6 C s 31 -2.438758 6 C px + 16 -2.390587 2 C px 17 1.881295 2 C py + 15 -1.780814 2 C s 32 1.026605 6 C py + 47 0.919551 10 C py 18 -0.900206 2 C pz + 46 0.898714 10 C px 8 -0.858230 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.437227D-01 + MO Center= -5.3D-01, 2.8D-02, -7.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.609807 1 C py 46 -0.541782 10 C px + 4 -0.466375 1 C py 42 0.414080 10 C px + 23 0.394907 5 H s 9 -0.344892 1 C pz + 43 0.333052 10 C py 47 -0.313115 10 C py + 27 -0.299962 6 C px 21 -0.286042 4 H s + + + center of mass + -------------- + x = 0.11825740 y = -0.16071582 z = 0.06236109 + + moments of inertia (a.u.) + ------------------ + 194.069740270153 -19.921128513353 -11.321362076961 + -19.921128513353 226.762344144517 54.403917489458 + -11.321362076961 54.403917489458 348.006292022940 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.324029 -1.646902 -1.646902 2.969774 + 1 0 1 0 0.182941 2.714751 2.714751 -5.246562 + 1 0 0 1 -0.072410 -0.822928 -0.822928 1.573446 + + 2 2 0 0 -19.767731 -71.774342 -71.774342 123.780953 + 2 1 1 0 0.826623 -6.373651 -6.373651 13.573924 + 2 1 0 1 -0.382430 -3.429250 -3.429250 6.476070 + 2 0 2 0 -19.556568 -61.052939 -61.052939 102.549310 + 2 0 1 1 0.110052 16.937322 16.937322 -33.764592 + 2 0 0 2 -20.944894 -24.351762 -24.351762 27.758630 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.304320 -1.470242 0.306368 -0.003418 -0.004137 -0.007720 + 2 C 0.229892 -0.150409 0.131542 -0.015202 0.052931 -0.063466 + 3 H -2.879095 -2.164251 -1.520896 0.003967 0.003448 0.012631 + 4 H -3.762734 -0.198580 0.965369 0.007003 -0.007352 -0.003295 + 5 H -2.226766 -3.059145 1.585101 -0.002694 0.007134 -0.005428 + 6 C 2.387414 -1.330705 0.758773 -0.006674 -0.001017 -0.025102 + 7 H 2.407552 -2.923068 2.007930 0.001089 0.017537 0.007027 + 8 H 4.169433 -0.323062 0.614124 -0.001391 -0.000203 0.000076 + 9 H 0.589306 0.327743 -2.815950 0.025451 -0.081599 -0.005429 + 10 C 0.297929 2.326041 -0.875778 -0.022917 0.011315 0.073195 + 11 H -1.144923 3.631183 -0.251845 0.015347 0.000407 0.021296 + 12 H 2.151515 3.214507 -0.935818 -0.000560 0.001536 -0.003785 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.24497875170715 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 123.4 + Time prior to 1st pass: 123.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215997 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.898D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151894 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3122918423 -2.77D+02 2.20D-04 1.03D-04 123.9 + d= 0,ls=0.0,diis 2 -156.3123113501 -1.95D-05 4.37D-05 2.30D-06 124.2 + d= 0,ls=0.0,diis 3 -156.3123113964 -4.63D-08 2.70D-05 2.51D-06 124.5 + d= 0,ls=0.0,diis 4 -156.3123116978 -3.01D-07 8.97D-06 1.67D-07 124.8 + d= 0,ls=0.0,diis 5 -156.3123117184 -2.06D-08 2.45D-06 3.14D-08 125.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3123117223 -3.96D-09 4.32D-07 3.22D-10 125.3 + d= 0,ls=0.0,diis 7 -156.3123117224 -4.28D-11 2.34D-07 5.24D-11 125.6 + + + Total DFT energy = -156.312311722358 + One electron energy = -448.006744279740 + Coulomb energy = 195.263551257407 + Exchange-Corr. energy = -24.597548682339 + Nuclear repulsion energy = 121.028429982313 + + Numeric. integr. density = 31.999983091482 + + Total iterative time = 2.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008705D+01 + MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985405 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.218543D-01 + MO Center= 1.1D-01, 2.4D-02, -4.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.354848 2 C s 45 0.261459 10 C s + 6 0.198311 1 C s 11 0.169536 2 C s + 10 -0.166198 2 C s 30 0.163859 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.981543D-01 + MO Center= -6.8D-01, -2.3D-01, -2.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538373 1 C s 45 -0.361785 10 C s + 1 -0.176142 1 C s 2 0.166359 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.732736D-01 + MO Center= 5.9D-01, -1.5D-01, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.421940 6 C s 45 -0.336922 10 C s + 26 0.179009 6 C s 25 -0.171521 6 C s + 6 -0.168691 1 C s 12 0.152110 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.223676D-01 + MO Center= 3.3D-01, 1.1D-01, 7.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460594 2 C s 45 -0.261538 10 C s + 30 -0.253229 6 C s 43 -0.202613 10 C py + 6 -0.176349 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.662971D-01 + MO Center= -5.7D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.174692 11 H s 43 -0.172537 10 C py + 42 0.162647 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.500061D-01 + MO Center= 3.6D-01, -1.5D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.211707 6 C px 42 -0.185415 10 C px + 30 0.180797 6 C s 4 0.176105 1 C py + 12 -0.172454 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.319005D-01 + MO Center= -1.7D-01, -3.4D-01, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.205457 6 C py 21 0.165836 4 H s + 44 0.154436 10 C pz 3 -0.152283 1 C px + 5 0.152974 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.946828D-01 + MO Center= -5.5D-01, -3.2D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.286999 1 C pz 9 0.228370 1 C pz + 19 -0.200709 3 H s 20 -0.182077 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.715334D-01 + MO Center= -4.5D-01, -3.7D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.266619 1 C py 8 0.216341 1 C py + 23 -0.212462 5 H s 24 -0.200498 5 H s + 42 0.175946 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.474604D-01 + MO Center= 1.8D-01, 4.5D-04, 3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.267063 1 C px 12 -0.265219 2 C px + 27 0.210429 6 C px 7 0.207909 1 C px + 16 -0.174672 2 C px 37 0.174120 8 H s + 42 0.174774 10 C px 52 0.172063 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.299926D-01 + MO Center= 2.8D-01, 1.7D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259461 2 C py 44 0.234354 10 C pz + 48 0.198435 10 C pz 17 0.191830 2 C py + 39 -0.186033 9 H s 29 0.170267 6 C pz + 35 0.156572 7 H s 43 -0.152801 10 C py + + Vector 16 Occ=2.000000D+00 E=-2.181541D-01 + MO Center= 6.6D-01, -2.7D-01, 6.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.313683 6 C pz 18 0.311727 2 C pz + 14 0.280558 2 C pz 29 0.276967 6 C pz + 32 0.226671 6 C py 39 0.213556 9 H s + 28 0.209919 6 C py 48 -0.174932 10 C pz + 44 -0.169143 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.213383D-02 + MO Center= 4.8D-01, -3.9D-01, 9.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.638384 2 C pz 33 -0.518197 6 C pz + 20 0.385584 3 H s 39 0.364863 9 H s + 14 0.355932 2 C pz 32 -0.337684 6 C py + 29 -0.260869 6 C pz 17 0.212592 2 C py + 50 -0.206064 11 H s 22 -0.177729 4 H s + + Vector 18 Occ=0.000000D+00 E= 7.218406D-02 + MO Center= -1.9D-02, 6.6D-01, -1.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.136876 9 H s 45 -1.010737 10 C s + 48 0.635130 10 C pz 50 0.493567 11 H s + 6 -0.428573 1 C s 20 0.317135 3 H s + 22 0.311166 4 H s 30 -0.258370 6 C s + 44 0.256792 10 C pz 7 0.236863 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.363918D-01 + MO Center= 2.5D-01, -9.6D-02, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.249113 1 C s 52 -1.011027 12 H s + 24 -0.955550 5 H s 37 -0.671137 8 H s + 30 0.586826 6 C s 45 0.562076 10 C s + 46 0.508827 10 C px 31 0.479161 6 C px + 35 -0.471274 7 H s 22 -0.452926 4 H s + + Vector 20 Occ=0.000000D+00 E= 1.699523D-01 + MO Center= 1.7D-01, 3.7D-01, 2.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.950345 11 H s 52 -0.858159 12 H s + 46 0.756771 10 C px 35 0.704301 7 H s + 7 0.634842 1 C px 37 -0.631395 8 H s + 22 0.567060 4 H s 48 -0.507709 10 C pz + 6 -0.489324 1 C s 39 -0.428977 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.722435D-01 + MO Center= -7.6D-01, -5.3D-01, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.279264 4 H s 8 -0.912864 1 C py + 24 -0.837673 5 H s 6 -0.742085 1 C s + 35 -0.729720 7 H s 37 0.535573 8 H s + 32 -0.501715 6 C py 47 -0.410958 10 C py + 39 -0.355918 9 H s 7 0.348292 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.847312D-01 + MO Center= -6.3D-01, 3.2D-01, -2.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.612554 1 C s 50 1.249752 11 H s + 45 -1.148056 10 C s 20 -1.000066 3 H s + 24 -0.677089 5 H s 47 -0.648829 10 C py + 52 0.562478 12 H s 22 -0.430999 4 H s + 48 -0.390811 10 C pz 30 -0.385096 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.019554D-01 + MO Center= 1.3D+00, -1.5D-01, 4.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.832966 6 C s 45 -1.247261 10 C s + 37 -1.187229 8 H s 35 -1.049985 7 H s + 52 0.787463 12 H s 6 -0.570335 1 C s + 50 0.551878 11 H s 31 0.371654 6 C px + 16 -0.346854 2 C px 15 0.336742 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.101813D-01 + MO Center= -1.2D+00, -6.9D-01, -2.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.490678 3 H s 9 1.292376 1 C pz + 22 -0.920421 4 H s 24 -0.710152 5 H s + 15 0.606337 2 C s 45 -0.528650 10 C s + 30 -0.434483 6 C s 50 0.384367 11 H s + 18 -0.379471 2 C pz 5 0.333939 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.409660D-01 + MO Center= 1.8D-01, -2.1D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.002427 5 H s 35 -0.922817 7 H s + 52 -0.905533 12 H s 46 0.864002 10 C px + 50 0.832157 11 H s 37 0.760225 8 H s + 22 -0.696157 4 H s 7 -0.659635 1 C px + 8 0.581395 1 C py 32 -0.569518 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.641455D-01 + MO Center= -3.5D-01, -2.0D-01, 9.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.943271 2 C s 6 -1.129814 1 C s + 7 -0.991733 1 C px 45 -0.989236 10 C s + 47 0.929092 10 C py 30 -0.772028 6 C s + 8 -0.757676 1 C py 16 -0.725731 2 C px + 35 0.557277 7 H s 31 0.517504 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.559140D-01 + MO Center= 3.2D-01, 1.5D-01, -5.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.943884 2 C py 45 -1.729557 10 C s + 47 1.580817 10 C py 16 1.495640 2 C px + 32 -1.287037 6 C py 7 1.191163 1 C px + 6 1.095726 1 C s 37 1.054818 8 H s + 15 1.037868 2 C s 35 -1.033978 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.393509D-01 + MO Center= 1.0D+00, -5.2D-01, 3.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.846242 6 C s 16 -2.514343 2 C px + 31 -2.479689 6 C px 15 -2.132114 2 C s + 17 1.616799 2 C py 32 1.117086 6 C py + 18 -1.046530 2 C pz 33 -0.888330 6 C pz + 46 0.880840 10 C px 8 -0.858798 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.444135D-01 + MO Center= -5.3D-01, 9.4D-02, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.612921 1 C py 46 -0.579933 10 C px + 4 -0.466141 1 C py 42 0.452269 10 C px + 9 -0.381756 1 C pz 23 0.383049 5 H s + 47 -0.371985 10 C py 15 -0.347835 2 C s + 51 0.313281 12 H s 43 0.297839 10 C py + + + center of mass + -------------- + x = 0.13693279 y = -0.19506581 z = 0.07320830 + + moments of inertia (a.u.) + ------------------ + 199.909050030270 -22.109186049083 -16.282854347106 + -22.109186049083 234.030272687262 63.271694354229 + -16.282854347106 63.271694354229 343.279888107693 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.225099 -1.835558 -1.835558 3.446018 + 1 0 1 0 0.115122 3.118824 3.118824 -6.122525 + 1 0 0 1 -0.046933 -0.948498 -0.948498 1.850063 + + 2 2 0 0 -19.446133 -71.121378 -71.121378 122.796622 + 2 1 1 0 0.611628 -7.029046 -7.029046 14.669720 + 2 1 0 1 -0.208948 -4.940114 -4.940114 9.671281 + 2 0 2 0 -19.461302 -60.498032 -60.498032 101.534762 + 2 0 1 1 -0.083820 19.780258 19.780258 -39.644336 + 2 0 0 2 -20.814532 -27.013344 -27.013344 33.212156 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.278539 -1.515374 0.320156 -0.003986 -0.004108 -0.005632 + 2 C 0.265505 -0.212714 0.155536 -0.009911 0.031173 -0.060579 + 3 H -2.900111 -2.125802 -1.531374 0.003026 0.002241 0.010301 + 4 H -3.711232 -0.246327 1.058305 0.005346 -0.005625 -0.002756 + 5 H -2.195206 -3.159067 1.536416 -0.001916 0.006038 -0.003831 + 6 C 2.390749 -1.319964 0.927689 -0.004663 -0.002970 -0.016511 + 7 H 2.384568 -2.967033 2.113457 -0.000115 0.014143 0.005617 + 8 H 4.186752 -0.338616 0.784094 -0.000929 -0.000306 -0.000213 + 9 H 0.319204 0.812447 -2.965095 0.019504 -0.076220 -0.010929 + 10 C 0.328448 2.247544 -1.027152 -0.017254 0.032070 0.068957 + 11 H -1.069835 3.583947 -0.330893 0.011797 0.002526 0.019899 + 12 H 2.194899 3.120972 -1.072219 -0.000900 0.001040 -0.004323 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.31231172235763 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 126.3 + Time prior to 1st pass: 126.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215997 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.931D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151894 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3584579630 -2.77D+02 1.07D-04 3.12D-05 127.1 + d= 0,ls=0.0,diis 2 -156.3584631489 -5.19D-06 3.17D-05 1.17D-06 127.4 + d= 0,ls=0.0,diis 3 -156.3584630759 7.30D-08 2.08D-05 1.80D-06 127.8 + d= 0,ls=0.0,diis 4 -156.3584633018 -2.26D-07 5.17D-06 8.43D-08 128.1 + d= 0,ls=0.0,diis 5 -156.3584633127 -1.09D-08 1.11D-06 5.60D-09 128.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3584633134 -7.01D-10 1.93D-07 5.34D-11 128.8 + d= 0,ls=0.0,diis 7 -156.3584633135 -8.70D-12 8.95D-08 7.20D-12 129.3 + + + Total DFT energy = -156.358463313458 + One electron energy = -446.645930369400 + Coulomb energy = 194.600667127310 + Exchange-Corr. energy = -24.609450535921 + Nuclear repulsion energy = 120.296250464553 + + Numeric. integr. density = 32.000015928697 + + Total iterative time = 3.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009557D+01 + MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985258 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.109490D-01 + MO Center= 1.2D-01, -6.1D-02, 1.9D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334090 2 C s 45 0.259736 10 C s + 6 0.219245 1 C s 30 0.185926 6 C s + 11 0.171097 2 C s 10 -0.163301 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.939126D-01 + MO Center= -5.7D-01, -9.8D-02, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.510253 1 C s 45 -0.414469 10 C s + 1 -0.166229 1 C s 2 0.156780 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.768572D-01 + MO Center= 5.1D-01, -2.0D-01, 1.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.418996 6 C s 45 -0.325193 10 C s + 6 -0.223971 1 C s 26 0.176871 6 C s + 25 -0.168328 6 C s 12 0.155055 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.186556D-01 + MO Center= 4.2D-01, -1.8D-01, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467754 2 C s 30 -0.267958 6 C s + 45 -0.220764 10 C s 6 -0.181572 1 C s + 27 -0.174309 6 C px 43 -0.159609 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.536293D-01 + MO Center= 1.1D-01, 1.4D-01, -3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.196334 10 C py 49 0.170102 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.469969D-01 + MO Center= 3.0D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.199447 2 C px 42 0.196741 10 C px + 27 -0.178014 6 C px 4 -0.175559 1 C py + 30 -0.150323 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.379572D-01 + MO Center= -1.1D-01, -3.5D-02, -8.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.220029 10 C pz 28 0.170912 6 C py + 13 0.154350 2 C py 38 -0.153529 9 H s + 48 0.154213 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.932251D-01 + MO Center= -8.5D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.294621 1 C pz 9 0.233493 1 C pz + 19 -0.203647 3 H s 20 -0.185491 3 H s + 44 -0.153821 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.695529D-01 + MO Center= -3.9D-01, -4.9D-01, 2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.238315 1 C py 23 -0.210857 5 H s + 24 -0.199592 5 H s 8 0.194099 1 C py + 27 -0.168923 6 C px 42 0.161811 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.515403D-01 + MO Center= 1.1D-01, 4.1D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.254638 2 C px 42 -0.246349 10 C px + 3 -0.221863 1 C px 46 -0.207237 10 C px + 52 -0.186301 12 H s 27 -0.179200 6 C px + 51 -0.177537 12 H s 7 -0.173271 1 C px + 16 0.159353 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.337664D-01 + MO Center= 4.1D-01, -1.4D-01, 9.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.261460 2 C py 44 0.201473 10 C pz + 43 -0.196996 10 C py 17 0.186057 2 C py + 35 0.179536 7 H s 34 0.163533 7 H s + 28 -0.162180 6 C py 48 0.158832 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.363150D-01 + MO Center= 6.2D-01, -3.7D-01, 2.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.314121 6 C pz 18 0.293978 2 C pz + 14 0.285162 2 C pz 29 0.285022 6 C pz + 32 0.207981 6 C py 28 0.197134 6 C py + 39 0.153685 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.033005D-02 + MO Center= 5.2D-01, -3.8D-01, 2.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.577832 2 C pz 33 -0.530188 6 C pz + 32 -0.349095 6 C py 14 0.338028 2 C pz + 20 0.318943 3 H s 29 -0.280301 6 C pz + 17 0.269206 2 C py 39 0.262032 9 H s + 50 -0.240543 11 H s 22 -0.227913 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.137418D-01 + MO Center= -2.9D-01, 2.9D-01, -4.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.305248 10 C s 6 1.083781 1 C s + 39 -0.919041 9 H s 50 -0.659146 11 H s + 20 -0.634956 3 H s 22 -0.610587 4 H s + 30 0.540359 6 C s 52 -0.506153 12 H s + 24 -0.476551 5 H s 48 -0.426929 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.475214D-01 + MO Center= 2.7D-01, 1.0D-01, -1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.937441 12 H s 24 0.923843 5 H s + 39 -0.756013 9 H s 46 -0.747599 10 C px + 37 0.583414 8 H s 6 -0.493768 1 C s + 30 -0.469952 6 C s 31 -0.449127 6 C px + 35 0.437861 7 H s 50 -0.422034 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.697346D-01 + MO Center= 4.6D-01, -5.7D-01, 5.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.027980 7 H s 37 -0.886217 8 H s + 24 0.740139 5 H s 8 0.700864 1 C py + 32 0.660433 6 C py 22 -0.533321 4 H s + 52 -0.497708 12 H s 31 0.389374 6 C px + 6 0.383064 1 C s 33 -0.374077 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.804218D-01 + MO Center= -8.4D-01, 9.8D-02, -2.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.653110 1 C s 22 -1.242872 4 H s + 45 -1.151337 10 C s 39 0.862741 9 H s + 52 0.771985 12 H s 20 -0.766728 3 H s + 7 -0.541327 1 C px 48 0.460170 10 C pz + 24 -0.368680 5 H s 46 -0.316521 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.892040D-01 + MO Center= -4.7D-01, 4.1D-01, -2.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.332187 11 H s 6 0.910508 1 C s + 20 -0.808956 3 H s 47 -0.736535 10 C py + 48 -0.692920 10 C pz 39 -0.635869 9 H s + 24 -0.628587 5 H s 30 -0.594724 6 C s + 45 -0.516520 10 C s 8 -0.482820 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.983693D-01 + MO Center= 1.1D+00, -1.6D-01, 4.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.779611 6 C s 45 -1.139941 10 C s + 37 -1.106165 8 H s 35 -1.024892 7 H s + 52 0.784013 12 H s 50 0.591668 11 H s + 6 -0.560440 1 C s 24 0.439234 5 H s + 16 -0.353903 2 C px 17 0.341677 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.087575D-01 + MO Center= -1.2D+00, -3.3D-01, -3.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.399788 3 H s 9 1.164476 1 C pz + 22 -0.961660 4 H s 50 0.673667 11 H s + 39 -0.623070 9 H s 48 -0.523886 10 C pz + 24 -0.442501 5 H s 15 0.429439 2 C s + 45 -0.425988 10 C s 5 0.301328 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.365494D-01 + MO Center= 1.7D-01, -2.4D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.088114 5 H s 52 -0.965744 12 H s + 46 0.845007 10 C px 35 -0.840085 7 H s + 50 0.722967 11 H s 37 0.711986 8 H s + 8 0.633341 1 C py 22 -0.632743 4 H s + 7 -0.583187 1 C px 45 0.527492 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.587327D-01 + MO Center= -2.9D-01, -6.8D-02, -4.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.932210 2 C s 45 -1.108612 10 C s + 6 -1.063784 1 C s 47 0.994976 10 C py + 7 -0.960582 1 C px 30 -0.766308 6 C s + 8 -0.668725 1 C py 16 -0.634092 2 C px + 31 0.408194 6 C px 48 -0.363587 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.481412D-01 + MO Center= 2.9D-01, -2.8D-02, 3.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.872475 2 C py 45 -1.458484 10 C s + 16 1.393143 2 C px 47 1.318443 10 C py + 7 1.250935 1 C px 32 -1.226445 6 C py + 6 1.135702 1 C s 37 1.104380 8 H s + 35 -1.095950 7 H s 18 -0.756948 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.401978D-01 + MO Center= 1.0D+00, -5.6D-01, 4.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.881737 6 C s 16 -2.538678 2 C px + 31 -2.446551 6 C px 15 -2.282271 2 C s + 17 1.397778 2 C py 18 -1.202241 2 C pz + 32 1.129440 6 C py 33 -1.081157 6 C pz + 8 -0.848371 1 C py 46 0.846840 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.464820D-01 + MO Center= -4.7D-01, 1.2D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614161 1 C py 46 -0.615360 10 C px + 42 0.473323 10 C px 4 -0.466326 1 C py + 9 -0.380738 1 C pz 23 0.368911 5 H s + 47 -0.370456 10 C py 15 -0.365694 2 C s + 51 0.346615 12 H s 5 0.275058 1 C pz + + + center of mass + -------------- + x = 0.15561263 y = -0.22824879 z = 0.08319053 + + moments of inertia (a.u.) + ------------------ + 208.263655579150 -23.936691794316 -21.311660198915 + -23.936691794316 242.775260294187 71.898181224452 + -21.311660198915 71.898181224452 340.000593456339 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.173209 -2.047792 -2.047792 3.922375 + 1 0 1 0 0.074937 3.521833 3.521833 -6.968729 + 1 0 0 1 -0.065062 -1.084842 -1.084842 2.104621 + + 2 2 0 0 -19.244740 -70.628361 -70.628361 122.011981 + 2 1 1 0 0.474824 -7.469912 -7.469912 15.414648 + 2 1 0 1 -0.001899 -6.476786 -6.476786 12.951674 + 2 0 2 0 -19.489474 -60.471431 -60.471431 101.453387 + 2 0 1 1 -0.404331 22.540623 22.540623 -45.485578 + 2 0 0 2 -20.480986 -29.953908 -29.953908 39.426831 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252542 -1.561945 0.333322 -0.002794 -0.002616 -0.002872 + 2 C 0.301460 -0.274888 0.167600 -0.004957 0.012856 -0.031718 + 3 H -2.922063 -2.086536 -1.541355 0.001866 0.001076 0.006026 + 4 H -3.657784 -0.295774 1.153639 0.002942 -0.003195 -0.001717 + 5 H -2.162491 -3.261089 1.486112 -0.001063 0.003632 -0.001974 + 6 C 2.394700 -1.310311 1.097711 -0.003465 -0.001549 -0.009181 + 7 H 2.360363 -3.010589 2.222388 -0.000448 0.007843 0.002833 + 8 H 4.204510 -0.354522 0.958990 -0.000504 -0.000181 -0.000118 + 9 H 0.044929 1.294434 -3.116977 0.009820 -0.038969 -0.006145 + 10 C 0.357817 2.177397 -1.171493 -0.007174 0.019198 0.035618 + 11 H -0.993204 3.538289 -0.407879 0.006749 0.001649 0.012104 + 12 H 2.239508 3.025548 -1.213140 -0.000972 0.000257 -0.002857 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.19 | + ---------------------------------------- + | WALL | 0.00 | 0.21 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.35846331345843 + neb: sum0,sum0_old= 7.8696698121617489E-002 8.7985085137204364E-002 1 T 0.10000000000000002 + + neb: Path Energy # 1 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.35852037202568 + neb: 3 -156.31252969080384 + neb: 4 -156.24531184184588 + neb: 5 -156.18633077641732 + neb: 6 -156.18607779747202 + neb: 7 -156.24497875170715 + neb: 8 -156.31231172235763 + neb: 9 -156.35846331345843 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.35852037202568 +C -1.286369 -0.659000 0.124979 +C 0.022767 0.097527 0.015368 +H -1.466553 -1.245221 -0.775380 +H -2.125496 0.018476 0.265431 +H -1.262556 -1.354467 0.965285 +C 1.247878 -0.728190 -0.051193 +H 1.334927 -1.425668 0.784616 +H 2.159250 -0.130127 -0.122589 +H 1.030889 -1.109712 -1.105311 +C 0.075046 1.424604 -0.058690 +H -0.798424 2.043475 0.077358 +H 1.023769 1.946454 -0.136322 + 12 + energy= -156.31252969080384 +C -1.272560 -0.683290 0.133030 +C 0.040158 0.065743 0.028506 +H -1.478213 -1.224822 -0.781851 +H -2.098095 -0.006808 0.316170 +H -1.245094 -1.409398 0.939504 +C 1.250564 -0.723465 0.034840 +H 1.321834 -1.451254 0.839782 +H 2.168690 -0.138260 -0.029904 +H 0.888157 -0.851749 -1.180509 +C 0.091542 1.386440 -0.138802 +H -0.759436 2.019085 0.033451 +H 1.047580 1.895931 -0.210664 + 12 + energy= -156.24531184184588 +C -1.259217 -0.707317 0.140432 +C 0.059212 0.031376 0.036135 +H -1.489860 -1.204886 -0.787805 +H -2.071037 -0.031507 0.365545 +H -1.228086 -1.462608 0.914189 +C 1.255540 -0.719475 0.126125 +H 1.309602 -1.476044 0.896087 +H 2.178260 -0.146488 0.060118 +H 0.743390 -0.595553 -1.257019 +C 0.107625 1.349020 -0.218716 +H -0.721051 1.994863 -0.008639 +H 1.070749 1.846771 -0.282900 + 12 + energy= -156.18633077641732 +C -1.246233 -0.731182 0.147575 +C 0.079726 -0.005577 0.040350 +H -1.501425 -1.185132 -0.793444 +H -2.044229 -0.055917 0.414220 +H -1.211283 -1.514915 0.889110 +C 1.261440 -0.716604 0.219918 +H 1.297744 -1.500145 0.952613 +H 2.187878 -0.154708 0.148807 +H 0.597491 -0.339702 -1.332818 +C 0.123483 1.312931 -0.298918 +H -0.683016 1.970832 -0.049850 +H 1.093553 1.798270 -0.354012 + 12 + energy= -156.18607779747202 +C -1.233041 -0.754602 0.154763 +C 0.102359 -0.045806 0.052466 +H -1.512610 -1.165339 -0.799095 +H -2.017846 -0.080265 0.462322 +H -1.194791 -1.566578 0.864134 +C 1.262620 -0.710739 0.312504 +H 1.285928 -1.523544 1.007639 +H 2.197258 -0.162814 0.236401 +H 0.453710 -0.083503 -1.410471 +C 0.140515 1.274704 -0.381853 +H -0.644908 1.946636 -0.091059 +H 1.115933 1.750002 -0.424199 + 12 + energy= -156.24497875170715 +C -1.219393 -0.778018 0.162123 +C 0.121653 -0.079593 0.069609 +H -1.523551 -1.145272 -0.804823 +H -1.991152 -0.105084 0.510851 +H -1.178353 -1.618829 0.838799 +C 1.263364 -0.704179 0.401525 +H 1.274021 -1.546820 1.062550 +H 2.206368 -0.170957 0.324980 +H 0.311847 0.173434 -1.490136 +C 0.157657 1.230887 -0.463442 +H -0.605867 1.921539 -0.133271 +H 1.138532 1.701043 -0.495213 + 12 + energy= -156.31231172235763 +C -1.205750 -0.801901 0.169419 +C 0.140499 -0.112563 0.082306 +H -1.534672 -1.124926 -0.810368 +H -1.963899 -0.130350 0.560031 +H -1.161652 -1.671706 0.813036 +C 1.265129 -0.698495 0.490911 +H 1.261859 -1.570085 1.118393 +H 2.215533 -0.179188 0.414925 +H 0.168915 0.429928 -1.569060 +C 0.173807 1.189349 -0.543545 +H -0.566132 1.896542 -0.175101 +H 1.161490 1.651547 -0.567394 + 12 + energy= -156.35846331345843 +C -1.191994 -0.826545 0.176387 +C 0.159526 -0.145465 0.088690 +H -1.546289 -1.104147 -0.815650 +H -1.935615 -0.156517 0.610479 +H -1.144341 -1.725693 0.786416 +C 1.267220 -0.693387 0.580883 +H 1.249050 -1.593135 1.176037 +H 2.224930 -0.187605 0.507475 +H 0.023776 0.684984 -1.649433 +C 0.189349 1.152228 -0.619927 +H -0.525581 1.872381 -0.215840 +H 1.185096 1.601051 -0.641966 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 222 5.9078964597258060E-002 +@neb +@neb NEB Method +@neb algorithm = 0 +@neb maxiter = 10 +@neb nbeads = 10 +@neb nhist = 10 +@neb natoms = 12 +@neb stepsize = 0.100E+00 +@neb trust = 0.100E+00 +@neb kbeads = 0.100E+00 +@neb Gmax tolerance = 0.450E-03 +@neb Grms tolerance = 0.300E-03 +@neb Xmax tolerance = 0.180E-03 +@neb Xrms tolerance = 0.120E-03 +@neb + +@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime +@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 1 -156.286507 -156.186331 -156.373243 -156.186078 0.59079 0.00779 0.00082 0.01150 1960.3 + ok + + neb: iteration # 2 2 + neb: using fixed point + neb: ||,= 7.6521599880555763E-002 0.20585173269674883 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 130.8 + Time prior to 1st pass: 130.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215987 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.931D+05 #integrals = 8.781D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 2 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151823 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3593431853 -2.77D+02 2.58D-04 1.72D-04 131.8 + d= 0,ls=0.0,diis 2 -156.3593725621 -2.94D-05 5.97D-05 3.98D-06 132.2 + d= 0,ls=0.0,diis 3 -156.3593722787 2.83D-07 3.96D-05 6.79D-06 132.5 + d= 0,ls=0.0,diis 4 -156.3593731291 -8.50D-07 1.05D-05 2.94D-07 132.9 + d= 0,ls=0.0,diis 5 -156.3593731673 -3.83D-08 2.64D-06 2.76D-08 133.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3593731709 -3.50D-09 4.69D-07 3.58D-10 133.8 + d= 0,ls=0.0,diis 7 -156.3593731709 -5.64D-11 1.96D-07 3.27D-11 134.2 + + + Total DFT energy = -156.359373170910 + One electron energy = -446.632599496462 + Coulomb energy = 194.594727453970 + Exchange-Corr. energy = -24.610005660722 + Nuclear repulsion energy = 120.288504532303 + + Numeric. integr. density = 32.000016174984 + + Total iterative time = 3.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009561D+01 + MO Center= 7.5D-02, 1.4D+00, -5.9D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985257 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.107702D-01 + MO Center= 8.2D-02, -5.6D-03, -1.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333962 2 C s 30 0.258364 6 C s + 6 0.220018 1 C s 45 0.186976 10 C s + 11 0.171100 2 C s 10 -0.163275 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.936930D-01 + MO Center= -3.0D-01, -5.9D-01, 3.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.510665 1 C s 30 -0.413634 6 C s + 1 -0.166312 1 C s 2 0.156867 1 C s + 12 -0.150608 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.771095D-01 + MO Center= 1.6D-01, 4.3D-01, -1.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.418486 10 C s 30 -0.328150 6 C s + 6 -0.222124 1 C s 13 0.202264 2 C py + 41 0.176536 10 C s 40 -0.168017 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.184824D-01 + MO Center= 1.0D-01, 3.7D-01, 2.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468102 2 C s 45 -0.268525 10 C s + 30 -0.219060 6 C s 43 -0.205602 10 C py + 6 -0.182434 1 C s 27 -0.156700 6 C px + 3 0.151374 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.532028D-01 + MO Center= 2.4D-01, -8.4D-02, 4.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.208500 10 C px 29 -0.181196 6 C pz + 34 -0.167015 7 H s 12 0.165949 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.467642D-01 + MO Center= 7.4D-02, 2.3D-01, 5.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.234527 2 C py 43 -0.235154 10 C py + 27 0.195660 6 C px 3 -0.181853 1 C px + 17 0.164897 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.384274D-01 + MO Center= 2.6D-02, -2.6D-01, -2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.217020 6 C pz 5 0.182100 1 C pz + 42 0.177960 10 C px 33 0.159814 6 C pz + 38 -0.156029 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.930484D-01 + MO Center= -4.8D-01, -8.5D-01, -2.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311308 1 C pz 9 0.246311 1 C pz + 29 -0.216797 6 C pz 19 -0.204078 3 H s + 20 -0.186180 3 H s 33 -0.181381 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.694900D-01 + MO Center= -6.0D-01, -1.2D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.269358 1 C py 8 0.215072 1 C py + 21 0.209106 4 H s 22 0.197674 4 H s + 42 0.171250 10 C px 27 -0.165820 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.520206D-01 + MO Center= 5.4D-01, -3.2D-01, -1.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.241397 6 C py 13 0.232773 2 C py + 43 -0.201672 10 C py 32 -0.199208 6 C py + 37 -0.189263 8 H s 36 -0.180612 8 H s + 3 -0.169725 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.334447D-01 + MO Center= 1.6D-01, 2.9D-01, -3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.272605 2 C px 28 0.207767 6 C py + 42 -0.196673 10 C px 16 0.194784 2 C px + 3 -0.187855 1 C px 27 -0.182686 6 C px + 50 0.179911 11 H s 46 -0.165638 10 C px + 49 0.163297 11 H s 32 0.159665 6 C py + + Vector 16 Occ=2.000000D+00 E=-2.369214D-01 + MO Center= 6.0D-02, 6.2D-01, -7.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377743 10 C pz 44 0.348013 10 C pz + 18 0.315151 2 C pz 14 0.304643 2 C pz + 39 0.150580 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.030891D-02 + MO Center= 2.2D-03, 5.4D-01, -5.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.643138 2 C pz 48 -0.639704 10 C pz + 14 0.381252 2 C pz 44 -0.334543 10 C pz + 20 0.323550 3 H s 39 0.258808 9 H s + 35 -0.238852 7 H s 24 -0.226590 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.143523D-01 + MO Center= 2.4D-01, -6.7D-01, -1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.303694 6 C s 6 1.104332 1 C s + 39 -0.892855 9 H s 35 -0.664339 7 H s + 20 -0.640926 3 H s 24 -0.617831 5 H s + 45 0.550949 10 C s 37 -0.520472 8 H s + 22 -0.493479 4 H s 52 -0.427127 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.482058D-01 + MO Center= 3.4D-01, -4.4D-02, -9.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.931189 8 H s 22 0.918023 4 H s + 39 -0.748866 9 H s 32 -0.687291 6 C py + 52 0.577678 12 H s 8 -0.525105 1 C py + 47 -0.507896 10 C py 31 -0.478288 6 C px + 35 -0.467659 7 H s 45 -0.461967 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.696456D-01 + MO Center= -2.6D-01, 6.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.019892 11 H s 52 -0.895364 12 H s + 46 0.833259 10 C px 22 0.742504 4 H s + 7 0.690518 1 C px 24 -0.540638 5 H s + 37 -0.490702 8 H s 31 0.464697 6 C px + 6 0.381975 1 C s 35 0.346475 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.807567D-01 + MO Center= -2.4D-01, -9.5D-01, 3.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.681862 1 C s 24 -1.219409 5 H s + 30 -1.206503 6 C s 39 0.861441 9 H s + 20 -0.774835 3 H s 37 0.774983 8 H s + 8 -0.482301 1 C py 33 0.461618 6 C pz + 22 -0.413230 4 H s 31 -0.243496 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.891289D-01 + MO Center= 2.1D-01, -7.9D-01, 7.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.302427 7 H s 33 -1.026315 6 C pz + 6 0.838101 1 C s 20 -0.804732 3 H s + 39 -0.693727 9 H s 9 -0.609470 1 C pz + 45 -0.603349 10 C s 22 -0.587267 4 H s + 18 0.452037 2 C pz 30 -0.431216 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.985300D-01 + MO Center= 4.4D-01, 1.0D+00, 1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.774122 10 C s 30 -1.127144 6 C s + 52 -1.094623 12 H s 50 -1.028029 11 H s + 37 0.788622 8 H s 35 0.593150 7 H s + 6 -0.574651 1 C s 17 -0.470689 2 C py + 22 0.439991 4 H s 47 0.378686 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.087822D-01 + MO Center= -7.2D-01, -1.1D+00, -1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.381299 3 H s 9 1.179149 1 C pz + 24 -0.958466 5 H s 35 0.683986 7 H s + 39 -0.662949 9 H s 33 -0.608606 6 C pz + 15 0.434865 2 C s 22 -0.429043 4 H s + 30 -0.390861 6 C s 5 0.305726 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.363607D-01 + MO Center= -1.1D-01, 2.4D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.094791 4 H s 37 -0.965558 8 H s + 8 -0.885659 1 C py 50 -0.839392 11 H s + 32 0.809583 6 C py 52 0.709099 12 H s + 35 0.704221 7 H s 46 -0.639990 10 C px + 24 -0.626720 5 H s 30 0.544711 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.586775D-01 + MO Center= -1.2D-01, -3.6D-01, 3.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.927278 2 C s 30 -1.112151 6 C s + 6 -1.061543 1 C s 31 1.064021 6 C px + 7 -1.049944 1 C px 45 -0.764442 10 C s + 17 -0.671226 2 C py 8 -0.501179 1 C py + 47 0.380338 10 C py 50 0.337482 11 H s + + Vector 27 Occ=0.000000D+00 E= 3.476311D-01 + MO Center= 1.8D-01, 1.4D-01, -1.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.438879 2 C px 46 -1.478819 10 C px + 30 -1.434112 6 C s 6 1.144136 1 C s + 52 1.111998 12 H s 50 -1.099657 11 H s + 31 1.045645 6 C px 32 -1.016916 6 C py + 7 0.972612 1 C px 8 0.867608 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.398330D-01 + MO Center= 8.2D-02, 1.1D+00, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.132493 2 C py 45 -2.892324 10 C s + 47 2.896218 10 C py 15 2.296331 2 C s + 31 -0.979279 6 C px 7 0.821858 1 C px + 37 0.688818 8 H s 22 0.637770 4 H s + 8 -0.493912 1 C py 30 0.492306 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.468761D-01 + MO Center= -3.8D-02, -6.4D-01, 3.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.654854 6 C px 7 -0.535313 1 C px + 8 0.483754 1 C py 27 -0.478626 6 C px + 3 0.446753 1 C px 15 0.367676 2 C s + 21 -0.366957 4 H s 36 -0.348539 8 H s + 4 -0.302374 1 C py 43 0.301273 10 C py + + + center of mass + -------------- + x = 0.01985209 y = 0.01313026 z = 0.01079636 + + moments of inertia (a.u.) + ------------------ + 195.012143520962 -3.968825409581 14.389752525381 + -3.968825409581 214.073948953590 6.523373276086 + 14.389752525381 6.523373276086 382.144754383847 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.021241 -0.240784 -0.240784 0.460327 + 1 0 1 0 -0.195998 0.308645 0.308645 -0.813288 + 1 0 0 1 0.014142 -0.122172 -0.122172 0.258487 + + 2 2 0 0 -18.907226 -75.073810 -75.073810 131.240394 + 2 1 1 0 0.208216 -1.360754 -1.360754 2.929724 + 2 1 0 1 -0.044820 4.636302 4.636302 -9.317424 + 2 0 2 0 -19.586214 -68.145073 -68.145073 116.703932 + 2 0 1 1 -0.145893 1.848575 1.848575 -3.843042 + 2 0 0 2 -20.621247 -16.757974 -16.757974 12.894700 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430007 -1.245388 0.237451 -0.002028 -0.002138 -0.002896 + 2 C 0.039602 0.188699 0.035905 0.013020 -0.020399 -0.019062 + 3 H -2.771731 -2.353304 -1.466939 0.000063 0.002969 0.004554 + 4 H -4.016574 0.034920 0.503391 0.002824 -0.002908 0.000042 + 5 H -2.385066 -2.562436 1.824326 -0.000481 0.002701 -0.003306 + 6 C 2.357140 -1.376239 -0.104543 0.002821 0.000855 0.035293 + 7 H 2.521320 -2.697628 1.480187 0.002250 0.008829 0.011014 + 8 H 4.080574 -0.245469 -0.227821 0.000508 -0.002056 -0.001821 + 9 H 1.951095 -2.095778 -2.084438 -0.023388 0.022099 -0.021543 + 10 C 0.142290 2.694267 -0.110899 -0.000355 -0.006395 -0.008053 + 11 H -1.509140 3.861706 0.142594 0.005341 -0.002910 0.005759 + 12 H 1.935699 3.676663 -0.260294 -0.000575 -0.000647 0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.35937317091026 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 134.9 + Time prior to 1st pass: 134.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172665 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 920741 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3154959648 -2.77D+02 5.58D-04 6.32D-04 135.8 + d= 0,ls=0.0,diis 2 -156.3156203481 -1.24D-04 1.12D-04 1.29D-05 136.1 + d= 0,ls=0.0,diis 3 -156.3156195735 7.75D-07 7.54D-05 2.26D-05 136.5 + d= 0,ls=0.0,diis 4 -156.3156223858 -2.81D-06 2.11D-05 9.71D-07 136.8 + d= 0,ls=0.0,diis 5 -156.3156225221 -1.36D-07 4.53D-06 7.54D-08 137.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3156225315 -9.40D-09 1.14D-06 2.56D-09 137.4 + d= 0,ls=0.0,diis 7 -156.3156225319 -4.01D-10 4.90D-07 1.50D-10 137.7 + + + Total DFT energy = -156.315622531857 + One electron energy = -447.970657106013 + Coulomb energy = 195.246781866961 + Exchange-Corr. energy = -24.597807253497 + Nuclear repulsion energy = 121.006059960693 + + Numeric. integr. density = 31.999985542661 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008750D+01 + MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985402 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.213866D-01 + MO Center= 1.5D-01, -6.4D-02, -1.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.354387 2 C s 30 0.259472 6 C s + 6 0.199919 1 C s 11 0.169502 2 C s + 10 -0.166107 2 C s 45 0.166026 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.977011D-01 + MO Center= -4.9D-01, -5.8D-01, 8.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540075 1 C s 30 -0.358542 6 C s + 1 -0.176502 1 C s 2 0.166687 1 C s + 12 -0.156861 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.736998D-01 + MO Center= 2.5D-01, 4.8D-01, -1.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.421372 10 C s 30 -0.344327 6 C s + 13 0.207799 2 C py 41 0.178297 10 C s + 40 -0.170870 10 C s 6 -0.161613 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.216539D-01 + MO Center= 3.0D-01, 1.3D-01, 6.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.462413 2 C s 30 -0.259275 6 C s + 45 -0.253940 10 C s 27 -0.180925 6 C px + 6 -0.178367 1 C s 43 -0.175497 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.655157D-01 + MO Center= 3.1D-01, -3.6D-01, 3.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.212372 6 C pz 34 0.172955 7 H s + 33 0.160051 6 C pz 42 -0.158333 10 C px + 12 -0.155270 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.496116D-01 + MO Center= 1.0D-01, 2.7D-01, 2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.239967 10 C py 13 0.229584 2 C py + 27 0.201648 6 C px 45 -0.179209 10 C s + 17 0.170578 2 C py 3 -0.153529 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.323265D-01 + MO Center= -2.9D-01, -4.7D-02, 1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.216612 1 C pz 42 0.199174 10 C px + 23 0.162714 5 H s 9 0.160244 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.945548D-01 + MO Center= -4.7D-01, -5.4D-01, -7.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275464 1 C pz 9 0.219097 1 C pz + 19 -0.202794 3 H s 29 -0.192587 6 C pz + 20 -0.184478 3 H s 33 -0.170315 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.712345D-01 + MO Center= -5.3D-01, -2.1D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.248024 1 C py 21 0.209366 4 H s + 8 0.199726 1 C py 22 0.197199 4 H s + 27 -0.182409 6 C px 3 -0.174736 1 C px + 42 0.160474 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.483425D-01 + MO Center= 2.0D-01, -1.1D-02, 2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.226211 1 C px 12 -0.193760 2 C px + 13 -0.179843 2 C py 37 0.178840 8 H s + 7 0.172311 1 C px 52 0.167677 12 H s + 27 0.161902 6 C px 4 0.157302 1 C py + 36 0.154707 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.290052D-01 + MO Center= 4.1D-01, -3.4D-02, -7.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.274066 6 C py 32 0.213942 6 C py + 12 0.196115 2 C px 39 -0.182585 9 H s + 50 0.158459 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.201281D-01 + MO Center= 1.9D-01, 5.4D-01, -1.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.382350 10 C pz 44 0.344930 10 C pz + 18 0.301709 2 C pz 14 0.268834 2 C pz + 39 0.206722 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.178063D-02 + MO Center= -5.4D-03, 4.7D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.668694 2 C pz 48 -0.619959 10 C pz + 20 0.390020 3 H s 14 0.383742 2 C pz + 39 0.348349 9 H s 44 -0.313685 10 C pz + 35 -0.203153 7 H s 24 -0.177563 5 H s + 45 0.167444 10 C s + + Vector 18 Occ=0.000000D+00 E= 7.636233D-02 + MO Center= 8.2D-01, -8.8D-01, -5.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.140747 9 H s 30 1.050343 6 C s + 35 -0.527473 7 H s 33 -0.497767 6 C pz + 6 0.463976 1 C s 32 -0.426295 6 C py + 20 -0.342507 3 H s 24 -0.332156 5 H s + 45 0.270962 10 C s 8 -0.226737 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.368757D-01 + MO Center= 9.2D-02, 1.8D-01, 4.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.235602 1 C s 37 -1.004333 8 H s + 22 -0.963988 4 H s 52 -0.674509 12 H s + 45 0.588966 10 C s 31 0.554273 6 C px + 47 0.529148 10 C py 30 0.511583 6 C s + 50 -0.472722 11 H s 24 -0.435306 5 H s + + Vector 20 Occ=0.000000D+00 E= 1.701321D-01 + MO Center= 4.5D-01, -3.3D-02, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.919914 7 H s 37 -0.837673 8 H s + 50 0.748585 11 H s 33 -0.701962 6 C pz + 52 -0.673012 12 H s 46 0.624336 10 C px + 7 0.532706 1 C px 24 0.492824 5 H s + 6 -0.459794 1 C s 39 -0.440794 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.719688D-01 + MO Center= -8.3D-01, -4.3D-01, 3.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.303385 5 H s 22 -0.811919 4 H s + 6 -0.758684 1 C s 8 0.750848 1 C py + 50 -0.671684 11 H s 7 -0.551105 1 C px + 52 0.514507 12 H s 46 -0.505655 10 C px + 39 -0.414551 9 H s 33 -0.383121 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.843070D-01 + MO Center= 3.2D-02, -8.5D-01, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.599163 1 C s 35 1.232293 7 H s + 30 -1.122949 6 C s 20 -1.014295 3 H s + 33 -0.666043 6 C pz 22 -0.646647 4 H s + 37 0.561494 8 H s 24 -0.441051 5 H s + 45 -0.390573 10 C s 31 -0.333387 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.019702D-01 + MO Center= 5.6D-01, 1.1D+00, 3.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.815510 10 C s 30 -1.261317 6 C s + 52 -1.162450 12 H s 50 -1.057305 11 H s + 37 0.812713 8 H s 6 -0.572677 1 C s + 35 0.555971 7 H s 17 -0.510551 2 C py + 47 0.436896 10 C py 15 0.356807 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.100329D-01 + MO Center= -1.1D+00, -8.8D-01, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.470367 3 H s 9 1.262727 1 C pz + 24 -0.925719 5 H s 22 -0.709937 4 H s + 15 0.593984 2 C s 30 -0.486788 6 C s + 45 -0.485627 10 C s 35 0.389605 7 H s + 18 -0.360871 2 C pz 39 -0.348339 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.405307D-01 + MO Center= -1.0D-01, 2.6D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.016833 4 H s 50 -0.926872 11 H s + 37 -0.901594 8 H s 8 -0.870132 1 C py + 35 0.802802 7 H s 32 0.781334 6 C py + 52 0.750073 12 H s 24 -0.695714 5 H s + 46 -0.696290 10 C px 6 -0.563333 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.640048D-01 + MO Center= -2.8D-01, -3.0D-01, 1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.946180 2 C s 6 -1.131481 1 C s + 7 -1.119031 1 C px 31 1.024359 6 C px + 30 -0.994444 6 C s 45 -0.768754 10 C s + 17 -0.662624 2 C py 50 0.532124 11 H s + 8 -0.525423 1 C py 47 0.348197 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.542085D-01 + MO Center= 3.5D-01, 5.9D-02, -2.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.529264 2 C px 30 -1.689244 6 C s + 46 -1.429139 10 C px 31 1.201612 6 C px + 32 -1.132255 6 C py 6 1.112424 1 C s + 52 1.072683 12 H s 50 -1.041815 11 H s + 15 0.954134 2 C s 7 0.926361 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.382197D-01 + MO Center= 1.2D-01, 1.1D+00, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.134434 2 C py 45 -2.867653 10 C s + 47 2.834714 10 C py 15 2.168759 2 C s + 31 -1.083326 6 C px 7 0.785133 1 C px + 37 0.740417 8 H s 22 0.614414 4 H s + 30 0.584943 6 C s 8 -0.524243 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.450833D-01 + MO Center= -9.5D-02, -6.6D-01, 7.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.653555 6 C px 7 -0.515039 1 C px + 8 0.508118 1 C py 27 -0.495549 6 C px + 3 0.438046 1 C px 21 -0.379502 4 H s + 15 0.355635 2 C s 36 -0.317341 8 H s + 4 -0.312173 1 C py 43 0.289898 10 C py + + + center of mass + -------------- + x = 0.03788592 y = -0.01920833 z = 0.02034387 + + moments of inertia (a.u.) + ------------------ + 190.780636567632 -7.899651488609 9.757923715476 + -7.899651488609 213.084770289511 16.258881250812 + 9.757923715476 16.258881250812 373.700320907203 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.026902 -0.473556 -0.473556 0.920210 + 1 0 1 0 -0.238104 0.699928 0.699928 -1.637959 + 1 0 0 1 0.057548 -0.222205 -0.222205 0.501959 + + 2 2 0 0 -18.933000 -74.093528 -74.093528 129.254057 + 2 1 1 0 0.344242 -2.730625 -2.730625 5.805491 + 2 1 0 1 0.154135 3.322087 3.322087 -6.490040 + 2 0 2 0 -20.091483 -66.389322 -66.389322 112.687161 + 2 0 1 1 -0.375223 4.707122 4.707122 -9.789466 + 2 0 0 2 -20.568843 -17.363794 -17.363794 14.158745 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.403542 -1.291677 0.253789 -0.002574 -0.003548 -0.005529 + 2 C 0.068625 0.132990 0.065948 0.029323 -0.042061 -0.034528 + 3 H -2.794235 -2.314503 -1.480405 0.000313 0.004786 0.007928 + 4 H -3.964438 -0.013147 0.601318 0.004912 -0.005152 -0.000381 + 5 H -2.351238 -2.669021 1.775398 -0.000862 0.004941 -0.005612 + 6 C 2.362229 -1.368231 0.049956 0.001368 0.002243 0.071214 + 7 H 2.495512 -2.748422 1.583684 0.003978 0.014609 0.018605 + 8 H 4.098680 -0.260647 -0.049043 0.001603 -0.003024 -0.002516 + 9 H 1.683699 -1.605246 -2.221309 -0.047071 0.043102 -0.045015 + 10 C 0.173690 2.623324 -0.263085 -0.000114 -0.010117 -0.014952 + 11 H -1.435451 3.815207 0.056253 0.010059 -0.004662 0.010739 + 12 H 1.981670 3.579387 -0.403586 -0.000935 -0.001116 0.000046 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.31562253185683 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 138.5 + Time prior to 1st pass: 138.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172523 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.958D+05 #integrals = 8.877D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 919961 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2485770457 -2.78D+02 6.23D-04 6.20D-04 139.2 + d= 0,ls=0.0,diis 2 -156.2487047611 -1.28D-04 2.15D-04 3.69D-05 139.5 + d= 0,ls=0.0,diis 3 -156.2486976526 7.11D-06 1.60D-04 9.27D-05 139.8 + d= 0,ls=0.0,diis 4 -156.2487101047 -1.25D-05 2.47D-05 7.26D-07 140.1 + d= 0,ls=0.0,diis 5 -156.2487102277 -1.23D-07 5.49D-06 7.33D-08 140.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2487102370 -9.38D-09 1.66D-06 5.94D-09 140.7 + d= 0,ls=0.0,diis 7 -156.2487102378 -7.95D-10 1.09D-06 6.49D-10 141.0 + + + Total DFT energy = -156.248710237843 + One electron energy = -448.567696935598 + Coulomb energy = 195.524394799356 + Exchange-Corr. energy = -24.574615320030 + Nuclear repulsion energy = 121.369207218429 + + Numeric. integr. density = 32.000020963549 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007655D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985497 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.316215D-01 + MO Center= 2.0D-01, -1.1D-01, -1.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.395058 2 C s 30 0.237067 6 C s + 6 0.187275 1 C s 10 -0.170342 2 C s + 11 0.167766 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.016689D-01 + MO Center= -5.8D-01, -5.9D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550297 1 C s 30 -0.313271 6 C s + 1 -0.181564 1 C s 2 0.172086 1 C s + 12 -0.161751 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.683274D-01 + MO Center= 3.1D-01, 4.5D-01, 3.6D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416636 10 C s 30 -0.353213 6 C s + 13 0.209824 2 C py 41 0.175756 10 C s + 40 -0.170022 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.292860D-01 + MO Center= 4.8D-01, -3.9D-02, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456010 2 C s 30 -0.289550 6 C s + 45 -0.261759 10 C s 27 -0.193008 6 C px + 6 -0.171318 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.732211D-01 + MO Center= 2.0D-01, -3.7D-01, 3.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.181133 6 C pz 28 0.167471 6 C py + 12 0.165577 2 C px 34 -0.157438 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.503747D-01 + MO Center= 8.6D-02, 2.7D-01, 3.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.225459 10 C py 13 0.206824 2 C py + 27 0.202529 6 C px 45 -0.199256 10 C s + 4 0.184564 1 C py 17 0.157947 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.296167D-01 + MO Center= -5.6D-01, -3.4D-01, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.282602 1 C pz 9 0.212848 1 C pz + 23 0.162550 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.874928D-01 + MO Center= -2.6D-01, -6.0D-02, -7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.202051 10 C py 5 0.179574 1 C pz + 29 -0.179787 6 C pz 13 -0.177555 2 C py + 33 -0.163255 6 C pz 19 -0.161257 3 H s + 4 0.158133 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.737407D-01 + MO Center= -3.8D-01, -3.4D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.215448 1 C px 4 -0.206671 1 C py + 27 0.207454 6 C px 21 -0.202742 4 H s + 22 -0.190799 4 H s 7 0.173448 1 C px + 8 -0.169015 1 C py 36 0.152098 8 H s + 37 0.150190 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.480661D-01 + MO Center= 6.9D-02, 3.0D-01, -8.4D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.215329 10 C px 3 0.207863 1 C px + 52 0.203189 12 H s 12 -0.191888 2 C px + 51 0.179890 12 H s 46 0.172961 10 C px + 4 0.169390 1 C py 7 0.159038 1 C px + 13 -0.156616 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.345269D-01 + MO Center= 3.1D-01, -1.7D-01, -9.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.256231 6 C py 39 -0.209235 9 H s + 32 0.197784 6 C py 14 0.184854 2 C pz + 18 0.161288 2 C pz 12 0.150852 2 C px + + Vector 16 Occ=2.000000D+00 E=-1.897580D-01 + MO Center= 3.6D-01, 4.6D-01, -2.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.407361 10 C pz 44 0.345983 10 C pz + 18 0.268544 2 C pz 39 0.253277 9 H s + 33 -0.243801 6 C pz 14 0.206534 2 C pz + 29 -0.180721 6 C pz 32 -0.158580 6 C py + + Vector 17 Occ=0.000000D+00 E= 4.547089D-03 + MO Center= 8.9D-01, -7.1D-01, -7.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.014628 9 H s 30 -0.626649 6 C s + 33 0.502208 6 C pz 32 0.290002 6 C py + 29 0.270230 6 C pz 35 0.255936 7 H s + 38 0.231207 9 H s 20 0.196786 3 H s + 6 -0.193024 1 C s 15 -0.152099 2 C s + + Vector 18 Occ=0.000000D+00 E= 4.058545D-02 + MO Center= 3.5D-02, 3.8D-01, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.701889 2 C pz 48 -0.580190 10 C pz + 20 0.398147 3 H s 14 0.382962 2 C pz + 39 0.292592 9 H s 44 -0.289559 10 C pz + 30 0.285176 6 C s 45 0.255888 10 C s + 35 -0.242294 7 H s 50 -0.160931 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.335228D-01 + MO Center= 2.7D-02, -7.0D-02, 1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.402685 1 C s 37 -0.954689 8 H s + 22 -0.869231 4 H s 30 0.765880 6 C s + 24 -0.688826 5 H s 52 -0.648396 12 H s + 31 0.553473 6 C px 45 0.547128 10 C s + 20 -0.492494 3 H s 47 0.490174 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.637430D-01 + MO Center= 4.9D-01, -8.3D-01, 4.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.201665 7 H s 24 0.897147 5 H s + 37 -0.839123 8 H s 8 0.723961 1 C py + 32 0.693345 6 C py 33 -0.696088 6 C pz + 52 -0.346047 12 H s 22 -0.338548 4 H s + 20 0.307401 3 H s 39 -0.306138 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.727527D-01 + MO Center= -8.0D-01, 2.9D-01, 2.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.066790 4 H s 50 0.902360 11 H s + 24 -0.865896 5 H s 7 0.815564 1 C px + 52 -0.724266 12 H s 46 0.698672 10 C px + 8 -0.513127 1 C py 31 0.324634 6 C px + 37 -0.285608 8 H s 16 0.273248 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.828635D-01 + MO Center= -1.3D-02, -8.9D-01, 1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750105 1 C s 30 -1.277468 6 C s + 35 1.082140 7 H s 20 -1.005296 3 H s + 37 0.732686 8 H s 24 -0.720635 5 H s + 22 -0.577611 4 H s 33 -0.504439 6 C pz + 31 -0.340546 6 C px 16 0.296812 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.053273D-01 + MO Center= 3.8D-01, 6.7D-01, -8.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.569342 10 C s 30 -1.338085 6 C s + 52 -1.051057 12 H s 50 -0.973916 11 H s + 37 0.767473 8 H s 20 0.747029 3 H s + 15 0.658317 2 C s 6 -0.616809 1 C s + 35 0.571415 7 H s 17 -0.540051 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.112526D-01 + MO Center= -1.0D+00, -3.4D-01, -1.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.342165 3 H s 9 1.188339 1 C pz + 45 -1.138532 10 C s 24 -0.843608 5 H s + 22 -0.812417 4 H s 52 0.635885 12 H s + 50 0.556218 11 H s 15 0.537939 2 C s + 18 -0.398966 2 C pz 5 0.309835 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.458623D-01 + MO Center= 1.6D-02, 2.9D-01, 2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.957256 11 H s 22 -0.909545 4 H s + 37 0.904428 8 H s 8 0.870452 1 C py + 35 -0.867958 7 H s 52 -0.830477 12 H s + 32 -0.762535 6 C py 46 0.749150 10 C px + 24 0.681986 5 H s 6 0.599674 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.643334D-01 + MO Center= -3.8D-01, -1.9D-01, 1.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.900123 2 C s 6 -1.160869 1 C s + 7 -1.149407 1 C px 31 0.945950 6 C px + 30 -0.902749 6 C s 45 -0.793750 10 C s + 50 0.737823 11 H s 17 -0.622396 2 C py + 46 0.524879 10 C px 8 -0.474839 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.633351D-01 + MO Center= 4.8D-01, -4.6D-03, 2.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.609448 2 C px 30 -1.824242 6 C s + 15 1.470434 2 C s 46 -1.344539 10 C px + 31 1.283607 6 C px 32 -1.289601 6 C py + 6 1.048207 1 C s 52 0.987659 12 H s + 50 -0.961343 11 H s 7 0.899137 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.337672D-01 + MO Center= 1.8D-01, 9.4D-01, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.078417 2 C py 45 -2.721642 10 C s + 47 2.672109 10 C py 15 1.840835 2 C s + 31 -1.259177 6 C px 37 0.794351 8 H s + 30 0.778623 6 C s 7 0.726120 1 C px + 18 -0.600877 2 C pz 22 0.584420 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.442084D-01 + MO Center= -1.6D-01, -6.0D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.584354 6 C px 7 -0.501561 1 C px + 27 -0.499165 6 C px 8 0.493977 1 C py + 3 0.417982 1 C px 21 -0.390568 4 H s + 4 -0.325689 1 C py 43 0.311557 10 C py + 23 0.290867 5 H s 36 -0.284498 8 H s + + + center of mass + -------------- + x = 0.05784508 y = -0.05271900 z = 0.03011111 + + moments of inertia (a.u.) + ------------------ + 188.793885005919 -11.258222205536 4.547617318018 + -11.258222205536 214.259503122496 26.043683439103 + 4.547617318018 26.043683439103 366.826701828956 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.026032 -0.727611 -0.727611 1.429191 + 1 0 1 0 -0.346174 1.073173 1.073173 -2.492520 + 1 0 0 1 0.092072 -0.329482 -0.329482 0.751035 + + 2 2 0 0 -18.948002 -73.350585 -73.350585 127.753168 + 2 1 1 0 0.410169 -3.896554 -3.896554 8.203278 + 2 1 0 1 0.241254 1.788116 1.788116 -3.334979 + 2 0 2 0 -20.609038 -65.013972 -65.013972 109.418905 + 2 0 1 1 -0.429873 7.687862 7.687862 -15.805597 + 2 0 0 2 -20.541102 -18.398993 -18.398993 16.256883 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.378787 -1.337296 0.268175 -0.001804 -0.003881 -0.007059 + 2 C 0.102838 0.070104 0.078141 0.042541 -0.056217 -0.028642 + 3 H -2.816664 -2.276884 -1.492164 0.001233 0.005932 0.009900 + 4 H -3.913328 -0.059628 0.695444 0.005821 -0.006803 -0.001110 + 5 H -2.318688 -2.770634 1.727707 -0.001282 0.006483 -0.007032 + 6 C 2.375225 -1.361797 0.223617 -0.015352 0.007126 0.071175 + 7 H 2.472390 -2.796922 1.691342 0.003867 0.018618 0.018133 + 8 H 4.117466 -0.276013 0.121962 0.001580 -0.003031 -0.002032 + 9 H 1.409181 -1.120815 -2.366176 -0.050925 0.053179 -0.045893 + 10 C 0.203522 2.554483 -0.413511 0.002037 -0.014880 -0.021000 + 11 H -1.363679 3.769405 -0.024613 0.013420 -0.004991 0.013167 + 12 H 2.025726 3.486010 -0.541006 -0.001137 -0.001535 0.000392 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.24871023784297 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 141.8 + Time prior to 1st pass: 141.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215619 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.963D+05 #integrals = 8.907D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1886827158 -2.78D+02 3.60D-04 2.97D-04 142.5 + d= 0,ls=0.0,diis 2 -156.1887254561 -4.27D-05 3.04D-04 4.39D-05 142.8 + d= 0,ls=0.0,diis 3 -156.1887079561 1.75D-05 2.60D-04 1.54D-04 143.1 + d= 0,ls=0.0,diis 4 -156.1887307601 -2.28D-05 5.34D-05 5.87D-06 143.4 + d= 0,ls=0.0,diis 5 -156.1887317276 -9.67D-07 9.54D-06 1.21D-07 143.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1887317425 -1.49D-08 2.62D-06 2.09D-08 144.0 + d= 0,ls=0.0,diis 7 -156.1887317454 -2.89D-09 4.21D-06 3.99D-09 144.3 + + + Total DFT energy = -156.188731745437 + One electron energy = -448.606666284761 + Coulomb energy = 195.540266715466 + Exchange-Corr. energy = -24.562750348974 + Nuclear repulsion energy = 121.440418172832 + + Numeric. integr. density = 31.999993815918 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007369D+01 + MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985577 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.399751D-01 + MO Center= 1.5D-01, -9.8D-02, -2.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449559 2 C s 6 0.193312 1 C s + 10 -0.176824 2 C s 30 0.176729 6 C s + 11 0.169969 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.056229D-01 + MO Center= -6.8D-01, -5.5D-01, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558347 1 C s 30 -0.235163 6 C s + 1 -0.184943 1 C s 2 0.175843 1 C s + 12 -0.163044 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.637763D-01 + MO Center= 4.5D-01, 3.2D-01, 4.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.398311 10 C s 30 0.383472 6 C s + 13 -0.209050 2 C py 41 -0.163306 10 C s + 40 0.160212 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.311505D-01 + MO Center= 4.4D-01, 8.6D-03, 9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477487 2 C s 30 -0.312418 6 C s + 45 -0.294152 10 C s 6 -0.168645 1 C s + 27 -0.168751 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.761791D-01 + MO Center= -3.1D-03, -3.0D-01, -8.5D-04, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.174020 2 C px 3 0.163920 1 C px + 16 -0.160206 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.500217D-01 + MO Center= 1.2D-02, 7.6D-02, 8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210489 1 C py 27 0.202171 6 C px + 45 -0.191020 10 C s 43 -0.189558 10 C py + 13 0.184779 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.346617D-01 + MO Center= -5.9D-01, -4.2D-01, 4.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.287050 1 C pz 9 0.219360 1 C pz + 19 -0.158489 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.788530D-01 + MO Center= -6.7D-01, -1.9D-01, 1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.250818 1 C py 13 -0.218572 2 C py + 43 0.215683 10 C py 8 0.204171 1 C py + 21 0.201952 4 H s 22 0.196551 4 H s + 27 -0.165134 6 C px 17 -0.150914 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.704496D-01 + MO Center= 4.8D-01, -1.1D-01, 9.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.175906 10 C px 36 -0.170811 8 H s + 29 0.167871 6 C pz 37 -0.159560 8 H s + 27 -0.158497 6 C px 34 0.157185 7 H s + 3 -0.152239 1 C px 28 -0.150657 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.506883D-01 + MO Center= 1.3D-01, -4.1D-01, -1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.252924 9 H s 28 0.230128 6 C py + 14 0.213600 2 C pz 5 -0.198149 1 C pz + 18 0.193605 2 C pz 32 0.176978 6 C py + 9 -0.169864 1 C pz 38 -0.159994 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.485215D-01 + MO Center= 7.0D-02, 6.5D-01, -9.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.267539 10 C px 52 0.221331 12 H s + 46 0.214645 10 C px 12 -0.212457 2 C px + 51 0.203695 12 H s 3 0.195516 1 C px + 4 0.155280 1 C py 7 0.152710 1 C px + 49 -0.150797 11 H s + + Vector 16 Occ=2.000000D+00 E=-1.567656D-01 + MO Center= 5.7D-01, 3.6D-01, -2.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.456386 10 C pz 33 -0.368033 6 C pz + 44 0.348344 10 C pz 29 -0.241181 6 C pz + 32 -0.214787 6 C py 28 -0.188696 6 C py + 39 0.179013 9 H s 18 0.160954 2 C pz + + Vector 17 Occ=0.000000D+00 E=-5.035290D-02 + MO Center= 7.3D-01, -3.9D-01, -7.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.896795 9 H s 33 0.385493 6 C pz + 30 -0.354864 6 C s 38 0.271422 9 H s + 29 0.263863 6 C pz 32 0.195600 6 C py + 18 0.186368 2 C pz 45 -0.186116 10 C s + 20 0.159203 3 H s 15 -0.157822 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.247285D-02 + MO Center= 1.1D-01, 1.8D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.744764 2 C pz 48 -0.482084 10 C pz + 20 0.419232 3 H s 39 0.402217 9 H s + 14 0.389604 2 C pz 30 0.296624 6 C s + 45 0.286196 10 C s 15 -0.279549 2 C s + 44 -0.241076 10 C pz 33 -0.219663 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.331968D-01 + MO Center= -2.7D-01, -3.0D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.551968 1 C s 24 -0.879333 5 H s + 22 -0.863401 4 H s 37 -0.773421 8 H s + 30 0.699050 6 C s 52 -0.616915 12 H s + 20 -0.562488 3 H s 45 0.520131 10 C s + 31 0.494226 6 C px 35 -0.473143 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.650630D-01 + MO Center= 1.0D-01, -7.8D-01, 5.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.018332 7 H s 24 0.995157 5 H s + 8 0.901603 1 C py 37 -0.833498 8 H s + 22 -0.713766 4 H s 32 0.663361 6 C py + 33 -0.513240 6 C pz 15 -0.301011 2 C s + 52 -0.294756 12 H s 31 0.256149 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.713375D-01 + MO Center= -5.6D-01, 3.1D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.014086 4 H s 7 0.889256 1 C px + 50 0.868092 11 H s 52 -0.779606 12 H s + 46 0.699497 10 C px 24 -0.683818 5 H s + 37 -0.449105 8 H s 8 -0.358587 1 C py + 15 -0.350431 2 C s 31 0.350535 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.844352D-01 + MO Center= -1.1D-01, -7.1D-01, 1.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.797020 1 C s 20 -1.138417 3 H s + 30 -1.130828 6 C s 35 0.949376 7 H s + 37 0.695279 8 H s 24 -0.587174 5 H s + 15 -0.526421 2 C s 45 -0.482184 10 C s + 50 0.459713 11 H s 22 -0.456930 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.062555D-01 + MO Center= -3.5D-01, -7.4D-01, -2.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.391152 6 C s 20 1.278047 3 H s + 9 1.086906 1 C pz 15 0.815250 2 C s + 37 0.712096 8 H s 24 -0.706175 5 H s + 35 0.707002 7 H s 22 -0.647296 4 H s + 45 0.403521 10 C s 50 -0.348323 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.123073D-01 + MO Center= 8.2D-03, 9.3D-01, -3.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.884317 10 C s 52 -1.132262 12 H s + 50 -1.068770 11 H s 30 -0.814260 6 C s + 9 -0.635138 1 C pz 20 -0.635236 3 H s + 22 0.573604 4 H s 24 0.498661 5 H s + 37 0.492684 8 H s 35 0.417792 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.517419D-01 + MO Center= 3.1D-01, 8.4D-02, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.046180 7 H s 37 -0.980968 8 H s + 15 0.947127 2 C s 8 -0.856223 1 C py + 52 0.834604 12 H s 50 -0.819741 11 H s + 22 0.770948 4 H s 32 0.771806 6 C py + 46 -0.690624 10 C px 24 -0.610040 5 H s + + Vector 26 Occ=0.000000D+00 E= 2.611060D-01 + MO Center= -4.3D-01, 5.5D-02, 1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.719218 2 C s 7 -1.130732 1 C px + 6 -1.123545 1 C s 50 0.976689 11 H s + 30 -0.824881 6 C s 45 -0.793064 10 C s + 46 0.771165 10 C px 31 0.761118 6 C px + 17 -0.478724 2 C py 52 -0.469597 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.705289D-01 + MO Center= 5.5D-01, 1.7D-02, 5.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.545271 2 C px 15 2.052187 2 C s + 30 -1.802996 6 C s 32 -1.430328 6 C py + 46 -1.156757 10 C px 31 1.144828 6 C px + 45 -1.138913 10 C s 47 1.051649 10 C py + 6 0.964220 1 C s 7 0.922677 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.255375D-01 + MO Center= 3.2D-01, 6.3D-01, -1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.899435 2 C py 45 -2.302038 10 C s + 47 2.308122 10 C py 31 -1.620387 6 C px + 30 1.221475 6 C s 15 1.019176 2 C s + 16 -0.869359 2 C px 37 0.840782 8 H s + 18 -0.759379 2 C pz 52 -0.696652 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.461533D-01 + MO Center= -2.8D-01, -4.8D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.531811 1 C py 31 0.481889 6 C px + 27 -0.472301 6 C px 7 -0.468552 1 C px + 21 -0.396179 4 H s 4 -0.370808 1 C py + 3 0.360924 1 C px 23 0.341358 5 H s + 43 0.335764 10 C py 47 -0.259294 10 C py + + + center of mass + -------------- + x = 0.07983777 y = -0.08856194 z = 0.03824700 + + moments of inertia (a.u.) + ------------------ + 189.357180949309 -14.075059304613 -1.050705376059 + -14.075059304613 217.473464087188 35.920170636767 + -1.050705376059 35.920170636767 361.485088129238 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.193980 -1.092005 -1.092005 1.990030 + 1 0 1 0 -0.381804 1.512376 1.512376 -3.406555 + 1 0 0 1 -0.006330 -0.482420 -0.482420 0.958509 + + 2 2 0 0 -19.380888 -73.005276 -73.005276 126.629664 + 2 1 1 0 0.791213 -4.669287 -4.669287 10.129788 + 2 1 0 1 -0.098419 -0.079350 -0.079350 0.060281 + 2 0 2 0 -21.179097 -64.087780 -64.087780 106.996462 + 2 0 1 1 -0.053324 10.936660 10.936660 -21.926645 + 2 0 0 2 -20.145137 -19.673082 -19.673082 19.201026 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.355562 -1.382252 0.281167 0.001018 -0.002565 -0.007585 + 2 C 0.145786 -0.005285 0.073335 0.037437 -0.036081 0.015774 + 3 H -2.838732 -2.240230 -1.502409 0.002695 0.005952 0.009613 + 4 H -3.863628 -0.104532 0.786143 0.005740 -0.007921 -0.002016 + 5 H -2.287159 -2.867872 1.681283 -0.002263 0.006889 -0.007418 + 6 C 2.391829 -1.359767 0.409065 -0.044207 0.027627 0.032143 + 7 H 2.451035 -2.842953 1.800068 0.002370 0.018709 0.010157 + 8 H 4.136261 -0.291515 0.286532 0.000218 -0.002016 -0.001569 + 9 H 1.128398 -0.636946 -2.506664 -0.021657 0.028170 -0.049411 + 10 C 0.232913 2.489990 -0.565649 0.004737 -0.032776 -0.012977 + 11 H -1.294236 3.725221 -0.101069 0.015139 -0.004498 0.013305 + 12 H 2.068297 3.396155 -0.672884 -0.001227 -0.001490 -0.000017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.18873174543694 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 145.0 + Time prior to 1st pass: 145.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.963D+05 #integrals = 8.926D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1884235831 -2.78D+02 3.57D-04 2.95D-04 145.7 + d= 0,ls=0.0,diis 2 -156.1884659669 -4.24D-05 3.01D-04 4.27D-05 146.1 + d= 0,ls=0.0,diis 3 -156.1884487752 1.72D-05 2.58D-04 1.51D-04 146.4 + d= 0,ls=0.0,diis 4 -156.1884710976 -2.23D-05 5.37D-05 5.91D-06 146.6 + d= 0,ls=0.0,diis 5 -156.1884720742 -9.77D-07 9.46D-06 1.19D-07 146.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1884720887 -1.45D-08 2.68D-06 2.18D-08 147.2 + d= 0,ls=0.0,diis 7 -156.1884720917 -3.02D-09 4.29D-06 4.17D-09 147.6 + + + Total DFT energy = -156.188472091717 + One electron energy = -448.603154467107 + Coulomb energy = 195.538352113431 + Exchange-Corr. energy = -24.562643443222 + Nuclear repulsion energy = 121.438973705181 + + Numeric. integr. density = 31.999992355553 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007377D+01 + MO Center= 1.3D+00, -7.1D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985577 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.400267D-01 + MO Center= 8.4D-02, 1.9D-02, -6.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449904 2 C s 6 0.193468 1 C s + 10 -0.176872 2 C s 45 0.176059 10 C s + 11 0.170011 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.056439D-01 + MO Center= -7.7D-01, -3.9D-01, 6.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558459 1 C s 45 -0.234017 10 C s + 1 -0.184981 1 C s 2 0.175883 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.637677D-01 + MO Center= 5.6D-01, 1.1D-01, 1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.398129 6 C s 45 -0.383880 10 C s + 13 -0.176461 2 C py 26 0.163137 6 C s + 25 -0.160061 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.311158D-01 + MO Center= 3.0D-01, 2.6D-01, 2.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477811 2 C s 45 -0.312722 10 C s + 30 -0.294281 6 C s 43 -0.196059 10 C py + 6 -0.168664 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.761728D-01 + MO Center= -1.7D-01, -8.0D-03, -9.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.182422 10 C px 3 -0.164373 1 C px + 12 0.165010 2 C px 16 0.162764 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.500329D-01 + MO Center= 1.2D-01, -1.2D-01, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.211610 6 C px 13 0.194349 2 C py + 4 0.192640 1 C py 30 0.190951 6 C s + 43 -0.160285 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.347232D-01 + MO Center= -6.0D-01, -4.0D-01, 3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277957 1 C pz 9 0.213572 1 C pz + 19 -0.158295 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.788565D-01 + MO Center= -4.9D-01, -5.1D-01, 2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.223720 1 C py 23 -0.202737 5 H s + 24 -0.197225 5 H s 8 0.186600 1 C py + 43 0.183974 10 C py 13 -0.181858 2 C py + 27 -0.180305 6 C px + + Vector 13 Occ=2.000000D+00 E=-3.702560D-01 + MO Center= 2.3D-01, 3.5D-01, -4.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.249229 10 C px 28 -0.204235 6 C py + 46 0.196545 10 C px 4 0.179013 1 C py + 51 0.170789 12 H s 52 0.159410 12 H s + 49 -0.158487 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.509141D-01 + MO Center= -1.4D-01, 7.3D-02, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.252059 9 H s 5 0.190393 1 C pz + 13 -0.168043 2 C py 9 0.161702 1 C pz + 38 0.159174 9 H s 18 -0.154754 2 C pz + 14 -0.153454 2 C pz 44 -0.150499 10 C pz + + Vector 15 Occ=2.000000D+00 E=-3.485770D-01 + MO Center= 6.4D-01, -3.8D-01, 2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.238709 1 C px 37 0.220756 8 H s + 27 0.211223 6 C px 12 -0.206891 2 C px + 36 0.202891 8 H s 7 0.187602 1 C px + 28 0.162359 6 C py + + Vector 16 Occ=2.000000D+00 E=-1.565811D-01 + MO Center= 7.3D-01, 8.1D-02, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.417473 10 C pz 33 0.393017 6 C pz + 44 -0.300557 10 C pz 29 0.287549 6 C pz + 32 0.243387 6 C py 28 0.207467 6 C py + 18 0.179228 2 C pz 39 0.177476 9 H s + + Vector 17 Occ=0.000000D+00 E=-5.057951D-02 + MO Center= 3.5D-01, 2.8D-01, -9.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.896802 9 H s 48 0.410141 10 C pz + 45 -0.353432 10 C s 38 0.271647 9 H s + 44 0.268156 10 C pz 18 0.194545 2 C pz + 30 -0.185935 6 C s 20 0.159245 3 H s + 15 -0.158254 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.238452D-02 + MO Center= 3.4D-01, -2.2D-01, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.744602 2 C pz 33 -0.428642 6 C pz + 20 0.418693 3 H s 39 0.401873 9 H s + 14 0.383176 2 C pz 45 0.298274 10 C s + 30 0.285449 6 C s 15 -0.280148 2 C s + 32 -0.251040 6 C py 48 -0.250978 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.332012D-01 + MO Center= -3.8D-01, -1.0D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.553265 1 C s 22 -0.876288 4 H s + 24 -0.867758 5 H s 52 -0.771658 12 H s + 45 0.697745 10 C s 37 -0.616491 8 H s + 20 -0.563362 3 H s 30 0.520269 6 C s + 47 0.506134 10 C py 50 -0.473583 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.650567D-01 + MO Center= -6.1D-01, 5.0D-01, 1.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.012977 11 H s 22 0.997786 4 H s + 52 -0.836871 12 H s 7 0.799176 1 C px + 46 0.795609 10 C px 24 -0.708017 5 H s + 8 -0.437174 1 C py 15 -0.299429 2 C s + 37 -0.297550 8 H s 47 -0.289762 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.713593D-01 + MO Center= -3.2D-02, -6.3D-01, 4.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.010052 5 H s 8 0.960797 1 C py + 35 0.872602 7 H s 37 -0.775790 8 H s + 22 -0.693972 4 H s 32 0.565713 6 C py + 52 -0.443229 12 H s 33 -0.410789 6 C pz + 15 -0.357640 2 C s 46 0.311995 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.844020D-01 + MO Center= -5.6D-01, 8.7D-02, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.795698 1 C s 20 -1.143391 3 H s + 45 -1.125578 10 C s 50 0.951881 11 H s + 52 0.691817 12 H s 22 -0.573703 4 H s + 15 -0.527265 2 C s 47 -0.529362 10 C py + 30 -0.483219 6 C s 24 -0.466914 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.063768D-01 + MO Center= -7.4D-01, -1.3D-01, -2.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.377430 10 C s 20 1.287893 3 H s + 9 1.120715 1 C pz 15 0.811145 2 C s + 22 -0.717683 4 H s 52 0.706565 12 H s + 50 0.700242 11 H s 24 -0.658657 5 H s + 18 -0.464580 2 C pz 30 0.367534 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.121969D-01 + MO Center= 8.6D-01, -5.1D-01, 4.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.893197 6 C s 37 -1.138757 8 H s + 35 -1.075073 7 H s 45 -0.840092 10 C s + 20 -0.610222 3 H s 9 -0.602674 1 C pz + 24 0.560769 5 H s 52 0.505105 12 H s + 22 0.486113 4 H s 50 0.429117 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.518472D-01 + MO Center= 2.5D-01, 1.9D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.044164 11 H s 46 1.001763 10 C px + 52 -0.982375 12 H s 15 0.929065 2 C s + 35 -0.831233 7 H s 37 0.834267 8 H s + 7 -0.783099 1 C px 24 0.770219 5 H s + 32 -0.683325 6 C py 22 -0.614154 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.609875D-01 + MO Center= -1.6D-01, -4.3D-01, 3.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.725959 2 C s 6 -1.127135 1 C s + 35 0.971513 7 H s 7 -0.874253 1 C px + 8 -0.839875 1 C py 45 -0.827688 10 C s + 30 -0.796587 6 C s 31 0.707635 6 C px + 47 0.701666 10 C py 16 -0.691391 2 C px + + Vector 27 Occ=0.000000D+00 E= 3.705138D-01 + MO Center= 3.8D-01, 3.3D-01, -4.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.053507 2 C s 16 1.932329 2 C px + 45 -1.803653 10 C s 47 1.736075 10 C py + 17 1.704156 2 C py 32 -1.425706 6 C py + 30 -1.138746 6 C s 7 1.102066 1 C px + 6 0.963439 1 C s 35 -0.857515 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.254987D-01 + MO Center= 7.8D-01, -1.9D-01, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.298780 6 C s 31 -2.268695 6 C px + 17 2.238419 2 C py 16 -2.023843 2 C px + 47 1.324940 10 C py 45 -1.223254 10 C s + 15 -1.014401 2 C s 46 0.857344 10 C px + 52 -0.840850 12 H s 8 -0.834862 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.461394D-01 + MO Center= -4.9D-01, -9.9D-02, 2.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.629516 1 C py 4 -0.466573 1 C py + 46 -0.419322 10 C px 23 0.397491 5 H s + 27 -0.357566 6 C px 43 0.358940 10 C py + 21 -0.339636 4 H s 42 0.337482 10 C px + 47 -0.297583 10 C py 31 0.295187 6 C px + + + center of mass + -------------- + x = 0.10129415 y = -0.12667452 z = 0.04972307 + + moments of inertia (a.u.) + ------------------ + 191.351121940241 -17.070438358674 -6.434958463207 + -17.070438358674 221.853958338083 45.799475993299 + -6.434958463207 45.799475993299 355.125040437237 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.410464 -1.473828 -1.473828 2.537192 + 1 0 1 0 -0.000214 2.189128 2.189128 -4.378470 + 1 0 0 1 -0.122813 -0.686988 -0.686988 1.251162 + + 2 2 0 0 -19.942522 -72.624784 -72.624784 125.307045 + 2 1 1 0 1.077899 -5.433559 -5.433559 11.945018 + 2 1 0 1 -0.553751 -1.959010 -1.959010 3.364269 + 2 0 2 0 -20.433356 -62.576290 -62.576290 104.719224 + 2 0 1 1 0.374291 14.237149 14.237149 -28.100007 + 2 0 0 2 -20.466407 -21.802281 -21.802281 23.138155 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.331353 -1.425243 0.294363 0.000288 -0.001282 -0.008019 + 2 C 0.195624 -0.093887 0.099879 -0.011882 0.051731 -0.010284 + 3 H -2.859016 -2.204319 -1.512664 0.003957 0.003683 0.010280 + 4 H -3.816512 -0.147591 0.872027 0.006062 -0.007904 -0.003027 + 5 H -2.258046 -2.959952 1.636518 -0.002714 0.007074 -0.006469 + 6 C 2.393123 -1.347504 0.593732 -0.020685 0.011939 -0.026169 + 7 H 2.430475 -2.885265 1.899524 0.001568 0.019910 0.005803 + 8 H 4.152495 -0.307032 0.442042 -0.001899 -0.000391 -0.000405 + 9 H 0.858040 -0.155327 -2.652555 0.022445 -0.050046 -0.025979 + 10 C 0.267004 2.414937 -0.731525 -0.009640 -0.033604 0.050166 + 11 H -1.225785 3.680868 -0.175316 0.013567 -0.001498 0.016339 + 12 H 2.109153 3.310327 -0.797106 -0.001067 0.000388 -0.002236 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.18847209171673 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 148.2 + Time prior to 1st pass: 148.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.958D+05 #integrals = 8.925D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2482202471 -2.78D+02 6.21D-04 6.16D-04 149.2 + d= 0,ls=0.0,diis 2 -156.2483468629 -1.27D-04 2.14D-04 3.66D-05 149.5 + d= 0,ls=0.0,diis 3 -156.2483398065 7.06D-06 1.60D-04 9.20D-05 149.8 + d= 0,ls=0.0,diis 4 -156.2483521611 -1.24D-05 2.48D-05 7.29D-07 150.1 + d= 0,ls=0.0,diis 5 -156.2483522844 -1.23D-07 5.53D-06 7.45D-08 150.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2483522940 -9.56D-09 1.66D-06 5.88D-09 150.7 + d= 0,ls=0.0,diis 7 -156.2483522948 -7.85D-10 1.10D-06 6.69D-10 151.0 + + + Total DFT energy = -156.248352294772 + One electron energy = -448.562896489487 + Coulomb energy = 195.521756378074 + Exchange-Corr. energy = -24.574304979431 + Nuclear repulsion energy = 121.367092796072 + + Numeric. integr. density = 32.000022341355 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007649D+01 + MO Center= 1.3D+00, -7.1D-01, 4.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985498 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.316449D-01 + MO Center= 9.9D-02, 6.5D-02, -6.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.395319 2 C s 45 0.236720 10 C s + 6 0.187372 1 C s 10 -0.170373 2 C s + 11 0.167776 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.016579D-01 + MO Center= -7.4D-01, -3.0D-01, 2.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550434 1 C s 45 -0.312685 10 C s + 1 -0.181631 1 C s 2 0.172158 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.683104D-01 + MO Center= 6.1D-01, -6.5D-02, 1.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416545 6 C s 45 -0.353705 10 C s + 26 0.175695 6 C s 25 -0.169972 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.292985D-01 + MO Center= 2.8D-01, 3.1D-01, -2.2D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456183 2 C s 45 -0.289796 10 C s + 30 -0.261877 6 C s 43 -0.223340 10 C py + 6 -0.171263 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.732007D-01 + MO Center= -1.2D-01, 2.0D-01, -1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.196858 10 C px 3 -0.156492 1 C px + 49 -0.157224 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.503878D-01 + MO Center= 3.3D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.228127 6 C px 30 0.199238 6 C s + 4 0.171905 1 C py 13 0.163544 2 C py + 42 -0.159933 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.296316D-01 + MO Center= -5.2D-01, -4.1D-01, 6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.236482 1 C pz 9 0.180064 1 C pz + 28 0.169001 6 C py 21 0.163596 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.873157D-01 + MO Center= -1.0D-01, -3.5D-01, 8.7D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.228025 1 C pz 28 -0.196081 6 C py + 9 0.184502 1 C pz 19 -0.161107 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.737474D-01 + MO Center= -4.6D-01, -2.0D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.284505 1 C py 8 0.228605 1 C py + 23 -0.203035 5 H s 42 0.197601 10 C px + 24 -0.191064 5 H s 51 0.152633 12 H s + 52 0.150620 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.480911D-01 + MO Center= 3.5D-01, -2.0D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.264060 1 C px 12 -0.247331 2 C px + 27 0.221670 6 C px 7 0.205892 1 C px + 37 0.203371 8 H s 36 0.180021 8 H s + 16 -0.171027 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.347348D-01 + MO Center= 1.3D-01, 1.5D-01, -1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.237263 2 C py 39 -0.209270 9 H s + 44 0.207751 10 C pz 48 0.182664 10 C pz + 29 0.176248 6 C pz 17 0.170381 2 C py + + Vector 16 Occ=2.000000D+00 E=-1.895604D-01 + MO Center= 7.0D-01, -1.4D-01, -7.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.337776 6 C pz 18 0.293278 2 C pz + 29 0.282123 6 C pz 48 -0.280512 10 C pz + 39 0.253237 9 H s 14 0.238341 2 C pz + 32 0.236946 6 C py 44 -0.227906 10 C pz + 28 0.208581 6 C py + + Vector 17 Occ=0.000000D+00 E= 4.078981D-03 + MO Center= 1.7D-01, 5.6D-01, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013716 9 H s 45 -0.624234 10 C s + 48 0.549851 10 C pz 44 0.291134 10 C pz + 50 0.254209 11 H s 38 0.231563 9 H s + 20 0.196135 3 H s 6 -0.192793 1 C s + 15 -0.152232 2 C s + + Vector 18 Occ=0.000000D+00 E= 4.056564D-02 + MO Center= 4.4D-01, -3.3D-01, 3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.687545 2 C pz 33 -0.499960 6 C pz + 20 0.397082 3 H s 14 0.364821 2 C pz + 32 -0.307450 6 C py 39 0.291242 9 H s + 45 0.288047 10 C s 30 0.255529 6 C s + 29 -0.245818 6 C pz 50 -0.242873 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.335080D-01 + MO Center= -1.2D-02, -1.9D-03, 1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.401876 1 C s 52 -0.954099 12 H s + 24 -0.872315 5 H s 45 0.767168 10 C s + 22 -0.684780 4 H s 37 -0.647514 8 H s + 30 0.546978 6 C s 47 0.496741 10 C py + 20 -0.492892 3 H s 31 0.461340 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.636746D-01 + MO Center= -4.2D-01, 8.1D-01, -2.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.201158 11 H s 22 0.889270 4 H s + 46 0.875806 10 C px 52 -0.843600 12 H s + 7 0.726948 1 C px 48 -0.371787 10 C pz + 47 -0.367110 10 C py 37 -0.351649 8 H s + 24 -0.326239 5 H s 20 0.308285 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.728345D-01 + MO Center= -2.2D-01, -7.8D-01, 5.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.061235 5 H s 8 0.979767 1 C py + 35 0.903172 7 H s 22 -0.886076 4 H s + 37 -0.716899 8 H s 32 0.587001 6 C py + 33 -0.392030 6 C pz 52 -0.271275 12 H s + 4 0.263518 1 C py 47 0.253873 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.827960D-01 + MO Center= -6.9D-01, 3.1D-01, -1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.747888 1 C s 45 -1.272514 10 C s + 50 1.082382 11 H s 20 -1.007739 3 H s + 52 0.733014 12 H s 22 -0.708391 4 H s + 24 -0.591851 5 H s 47 -0.543182 10 C py + 17 0.310561 2 C py 48 -0.303572 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.054545D-01 + MO Center= 8.7D-01, -1.3D-01, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.586487 6 C s 45 -1.336012 10 C s + 37 -1.065443 8 H s 35 -0.978432 7 H s + 52 0.768408 12 H s 20 0.728587 3 H s + 15 0.647840 2 C s 6 -0.615375 1 C s + 50 0.567793 11 H s 9 0.498768 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.111467D-01 + MO Center= -7.5D-01, -8.5D-01, 9.2D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.353098 3 H s 9 1.214428 1 C pz + 30 -1.115534 6 C s 22 -0.847752 4 H s + 24 -0.812779 5 H s 37 0.617026 8 H s + 35 0.543950 7 H s 15 0.540602 2 C s + 18 -0.334961 2 C pz 5 0.311016 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.459149D-01 + MO Center= 2.6D-01, -1.5D-01, 3.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.966536 7 H s 24 0.907613 5 H s + 52 -0.903639 12 H s 46 0.884525 10 C px + 50 0.864072 11 H s 37 0.827986 8 H s + 7 -0.726028 1 C px 22 -0.685599 4 H s + 32 -0.645627 6 C py 6 -0.595972 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.642354D-01 + MO Center= -3.3D-01, -2.8D-01, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.904837 2 C s 6 -1.163556 1 C s + 7 -0.963153 1 C px 45 -0.905013 10 C s + 47 0.853190 10 C py 8 -0.809591 1 C py + 30 -0.796038 6 C s 16 -0.748193 2 C px + 35 0.732761 7 H s 31 0.575756 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.633127D-01 + MO Center= 3.3D-01, 2.6D-01, -5.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.951724 2 C py 45 -1.824576 10 C s + 47 1.718299 10 C py 16 1.626335 2 C px + 15 1.468317 2 C s 32 -1.343689 6 C py + 7 1.172589 1 C px 6 1.048027 1 C s + 37 0.989546 8 H s 35 -0.962100 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.337698D-01 + MO Center= 9.6D-01, -4.5D-01, 2.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.720560 6 C s 31 -2.444765 6 C px + 16 -2.412135 2 C px 15 -1.840570 2 C s + 17 1.834205 2 C py 32 1.036321 6 C py + 46 0.891351 10 C px 18 -0.883395 2 C pz + 47 0.872906 10 C py 8 -0.859058 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.441639D-01 + MO Center= -5.2D-01, 3.8D-02, -7.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.602654 1 C py 46 -0.531877 10 C px + 4 -0.465208 1 C py 42 0.414591 10 C px + 23 0.391350 5 H s 9 -0.344723 1 C pz + 47 -0.336121 10 C py 43 0.333868 10 C py + 27 -0.303863 6 C px 21 -0.288801 4 H s + + + center of mass + -------------- + x = 0.11982495 y = -0.16284243 z = 0.06333627 + + moments of inertia (a.u.) + ------------------ + 194.236856700023 -19.793323773371 -11.283546468630 + -19.793323773371 227.428426286015 54.858865195174 + -11.283546468630 54.858865195174 348.214733795620 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.313732 -1.661740 -1.661740 3.009749 + 1 0 1 0 0.164538 2.732665 2.732665 -5.300793 + 1 0 0 1 -0.062330 -0.830322 -0.830322 1.598314 + + 2 2 0 0 -19.725964 -71.860908 -71.860908 123.995852 + 2 1 1 0 0.807398 -6.335164 -6.335164 13.477726 + 2 1 0 1 -0.373471 -3.412331 -3.412331 6.451190 + 2 0 2 0 -19.573500 -61.047780 -61.047780 102.522061 + 2 0 1 1 0.135739 17.064925 17.064925 -33.994111 + 2 0 0 2 -20.978975 -24.427427 -24.427427 27.875880 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.305076 -1.468155 0.308328 -0.002447 -0.002784 -0.007440 + 2 C 0.231137 -0.157971 0.146875 -0.014571 0.045504 -0.059203 + 3 H -2.878920 -2.166702 -1.523629 0.003056 0.002662 0.010880 + 4 H -3.767017 -0.194039 0.962119 0.006199 -0.006774 -0.003092 + 5 H -2.227746 -3.056845 1.589010 -0.001993 0.007042 -0.005230 + 6 C 2.391718 -1.332820 0.760767 -0.005715 -0.001330 -0.025008 + 7 H 2.408686 -2.927370 2.000911 0.000263 0.018682 0.005929 + 8 H 4.169149 -0.322322 0.606307 -0.001986 -0.000117 -0.000081 + 9 H 0.593118 0.333227 -2.806906 0.025574 -0.082737 -0.004840 + 10 C 0.301130 2.322784 -0.890091 -0.019761 0.014951 0.068547 + 11 H -1.151735 3.631596 -0.256240 0.012381 0.003168 0.022890 + 12 H 2.150759 3.218630 -0.928531 -0.001000 0.001733 -0.003352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.24835229477219 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 151.6 + Time prior to 1st pass: 151.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.897D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3152739942 -2.77D+02 5.58D-04 6.31D-04 152.4 + d= 0,ls=0.0,diis 2 -156.3153984015 -1.24D-04 1.11D-04 1.28D-05 152.7 + d= 0,ls=0.0,diis 3 -156.3153976539 7.48D-07 7.49D-05 2.23D-05 153.0 + d= 0,ls=0.0,diis 4 -156.3154004225 -2.77D-06 2.11D-05 9.66D-07 153.3 + d= 0,ls=0.0,diis 5 -156.3154005582 -1.36D-07 4.50D-06 7.43D-08 153.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3154005674 -9.27D-09 1.13D-06 2.57D-09 153.9 + d= 0,ls=0.0,diis 7 -156.3154005678 -4.02D-10 4.88D-07 1.49D-10 154.2 + + + Total DFT energy = -156.315400567839 + One electron energy = -447.965593718741 + Coulomb energy = 195.243932172413 + Exchange-Corr. energy = -24.597424350801 + Nuclear repulsion energy = 121.003685329290 + + Numeric. integr. density = 31.999984116471 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008745D+01 + MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985403 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.214035D-01 + MO Center= 1.1D-01, 1.1D-02, -4.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.354569 2 C s 45 0.259268 10 C s + 6 0.199961 1 C s 11 0.169504 2 C s + 10 -0.166128 2 C s 30 0.165937 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.976870D-01 + MO Center= -6.8D-01, -2.4D-01, -2.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540319 1 C s 45 -0.357903 10 C s + 1 -0.176602 1 C s 2 0.166790 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.736726D-01 + MO Center= 5.9D-01, -1.4D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.421350 6 C s 45 -0.344917 10 C s + 26 0.178264 6 C s 25 -0.170844 6 C s + 6 -0.160663 1 C s 12 0.150580 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.216743D-01 + MO Center= 3.3D-01, 8.7D-02, 8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.462463 2 C s 45 -0.259524 10 C s + 30 -0.253954 6 C s 43 -0.197640 10 C py + 6 -0.178279 1 C s 27 -0.150161 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.655124D-01 + MO Center= -4.9D-02, 2.8D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.178322 10 C py 49 0.172687 11 H s + 42 -0.151375 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.496340D-01 + MO Center= 3.4D-01, -1.5D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.207976 6 C px 42 -0.188745 10 C px + 4 0.180982 1 C py 30 0.179203 6 C s + 12 -0.177527 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.322790D-01 + MO Center= -1.3D-01, -3.3D-01, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.209109 6 C py 21 0.163439 4 H s + 44 0.157348 10 C pz 3 -0.151012 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.944297D-01 + MO Center= -6.0D-01, -3.1D-01, -1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290585 1 C pz 9 0.231461 1 C pz + 19 -0.202415 3 H s 20 -0.184133 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.712384D-01 + MO Center= -4.3D-01, -3.9D-01, 2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.260377 1 C py 8 0.211583 1 C py + 23 -0.209772 5 H s 24 -0.197593 5 H s + 42 0.172158 10 C px 27 -0.156474 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.484021D-01 + MO Center= 1.7D-01, 4.7D-02, 7.6D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.263072 1 C px 12 -0.263971 2 C px + 7 0.204563 1 C px 27 0.204398 6 C px + 42 0.184840 10 C px 52 0.178498 12 H s + 16 -0.171759 2 C px 37 0.167722 8 H s + 51 0.154499 12 H s 46 0.153172 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.291215D-01 + MO Center= 2.9D-01, 1.8D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.263275 2 C py 44 0.235255 10 C pz + 48 0.198243 10 C pz 17 0.195206 2 C py + 39 -0.182393 9 H s 29 0.169000 6 C pz + 35 0.158159 7 H s 43 -0.156818 10 C py + + Vector 16 Occ=2.000000D+00 E=-2.199851D-01 + MO Center= 6.6D-01, -2.8D-01, 7.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.312491 2 C pz 33 0.314015 6 C pz + 14 0.282267 2 C pz 29 0.278299 6 C pz + 32 0.224512 6 C py 28 0.208538 6 C py + 39 0.206958 9 H s 48 -0.170861 10 C pz + 44 -0.167388 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.177483D-02 + MO Center= 4.8D-01, -3.9D-01, 1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.633836 2 C pz 33 -0.521030 6 C pz + 20 0.389813 3 H s 14 0.354613 2 C pz + 39 0.352230 9 H s 32 -0.336300 6 C py + 29 -0.262115 6 C pz 17 0.217887 2 C py + 50 -0.201784 11 H s 22 -0.178229 4 H s + + Vector 18 Occ=0.000000D+00 E= 7.598866D-02 + MO Center= -4.1D-02, 6.6D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.138893 9 H s 45 -1.048188 10 C s + 48 0.622109 10 C pz 50 0.526034 11 H s + 6 -0.461164 1 C s 20 0.338580 3 H s + 22 0.333323 4 H s 30 -0.269475 6 C s + 7 0.252077 1 C px 44 0.247463 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.368328D-01 + MO Center= 2.5D-01, -1.1D-01, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.235439 1 C s 52 -1.003579 12 H s + 24 -0.966659 5 H s 37 -0.673563 8 H s + 30 0.589379 6 C s 46 0.520474 10 C px + 45 0.515080 10 C s 31 0.480392 6 C px + 35 -0.473344 7 H s 22 -0.431507 4 H s + + Vector 20 Occ=0.000000D+00 E= 1.699802D-01 + MO Center= 2.5D-01, 3.2D-01, 4.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.930087 11 H s 52 -0.838284 12 H s + 35 0.744999 7 H s 46 0.742501 10 C px + 37 -0.667188 8 H s 7 0.599834 1 C px + 48 -0.515954 10 C pz 22 0.495266 4 H s + 6 -0.450726 1 C s 39 -0.440123 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.721230D-01 + MO Center= -8.2D-01, -4.6D-01, 3.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.306667 4 H s 8 -0.897287 1 C py + 24 -0.803709 5 H s 6 -0.780596 1 C s + 35 -0.678260 7 H s 37 0.514757 8 H s + 32 -0.478214 6 C py 47 -0.426362 10 C py + 39 -0.410914 9 H s 7 0.376157 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.842596D-01 + MO Center= -6.2D-01, 3.2D-01, -2.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.591194 1 C s 50 1.233207 11 H s + 45 -1.118424 10 C s 20 -1.011699 3 H s + 24 -0.657492 5 H s 47 -0.653117 10 C py + 52 0.563078 12 H s 22 -0.430293 4 H s + 48 -0.399602 10 C pz 30 -0.386702 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.020182D-01 + MO Center= 1.3D+00, -1.4D-01, 4.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.825756 6 C s 45 -1.250058 10 C s + 37 -1.169674 8 H s 35 -1.059883 7 H s + 52 0.807232 12 H s 6 -0.573205 1 C s + 50 0.545127 11 H s 31 0.363727 6 C px + 15 0.345418 2 C s 16 -0.344125 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.100025D-01 + MO Center= -1.2D+00, -6.8D-01, -2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.476290 3 H s 9 1.283564 1 C pz + 22 -0.923967 4 H s 24 -0.705557 5 H s + 15 0.590479 2 C s 45 -0.507920 10 C s + 30 -0.447987 6 C s 50 0.399297 11 H s + 18 -0.377698 2 C pz 39 -0.348127 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.405251D-01 + MO Center= 1.8D-01, -2.4D-01, 3.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.015212 5 H s 35 -0.934476 7 H s + 52 -0.900285 12 H s 46 0.847856 10 C px + 50 0.797775 11 H s 37 0.747019 8 H s + 22 -0.699657 4 H s 7 -0.652924 1 C px + 8 0.596619 1 C py 32 -0.562882 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.639081D-01 + MO Center= -3.5D-01, -1.8D-01, 7.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.949081 2 C s 6 -1.134151 1 C s + 7 -0.999295 1 C px 45 -0.995679 10 C s + 47 0.943353 10 C py 30 -0.769435 6 C s + 8 -0.740868 1 C py 16 -0.720058 2 C px + 35 0.527009 7 H s 31 0.497206 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.542134D-01 + MO Center= 3.2D-01, 1.2D-01, -3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.922006 2 C py 45 -1.689113 10 C s + 47 1.531787 10 C py 16 1.496451 2 C px + 32 -1.290524 6 C py 7 1.201988 1 C px + 6 1.112480 1 C s 37 1.074004 8 H s + 35 -1.042349 7 H s 15 0.951031 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.382272D-01 + MO Center= 1.0D+00, -5.3D-01, 3.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.867095 6 C s 16 -2.531182 2 C px + 31 -2.487984 6 C px 15 -2.169487 2 C s + 17 1.589503 2 C py 32 1.123621 6 C py + 18 -1.030873 2 C pz 33 -0.871011 6 C pz + 46 0.873069 10 C px 8 -0.859846 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.450438D-01 + MO Center= -5.2D-01, 1.0D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.606467 1 C py 46 -0.568779 10 C px + 4 -0.465805 1 C py 42 0.452725 10 C px + 47 -0.391186 10 C py 9 -0.379999 1 C pz + 23 0.380087 5 H s 15 -0.354121 2 C s + 51 0.316919 12 H s 43 0.299398 10 C py + + + center of mass + -------------- + x = 0.13800609 y = -0.19710536 z = 0.07401481 + + moments of inertia (a.u.) + ------------------ + 199.833432481125 -21.993722364504 -16.222752835845 + -21.993722364504 234.614063933199 63.626413796815 + -16.222752835845 63.626413796815 343.110763210092 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.219395 -1.846392 -1.846392 3.473389 + 1 0 1 0 0.103902 3.139219 3.139219 -6.174536 + 1 0 0 1 -0.045493 -0.958061 -0.958061 1.870629 + + 2 2 0 0 -19.421802 -71.184996 -71.184996 122.948190 + 2 1 1 0 0.604781 -6.990211 -6.990211 14.585203 + 2 1 0 1 -0.200477 -4.918007 -4.918007 9.635537 + 2 0 2 0 -19.480711 -60.424432 -60.424432 101.368152 + 2 0 1 1 -0.070508 19.877781 19.877781 -39.826070 + 2 0 0 2 -20.812572 -27.076490 -27.076490 33.340408 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.278784 -1.513179 0.321742 -0.002968 -0.002897 -0.005759 + 2 C 0.265548 -0.217034 0.171558 -0.009088 0.026395 -0.055224 + 3 H -2.899781 -2.127732 -1.533734 0.002106 0.001589 0.008893 + 4 H -3.714862 -0.242616 1.055465 0.004852 -0.005177 -0.002598 + 5 H -2.196135 -3.156998 1.539534 -0.001340 0.005929 -0.003688 + 6 C 2.394001 -1.321099 0.928229 -0.004510 -0.002449 -0.017194 + 7 H 2.385827 -2.970148 2.107380 -0.000750 0.014776 0.004825 + 8 H 4.186472 -0.337905 0.777327 -0.001451 -0.000278 -0.000249 + 9 H 0.323261 0.818954 -2.956119 0.019466 -0.075236 -0.009413 + 10 C 0.330872 2.240402 -1.041187 -0.014609 0.030658 0.062603 + 11 H -1.075031 3.583128 -0.335676 0.009150 0.005146 0.021574 + 12 H 2.193814 3.124240 -1.065601 -0.000858 0.001544 -0.003770 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.31540056783908 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 154.8 + Time prior to 1st pass: 154.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.931D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3592903961 -2.77D+02 2.59D-04 1.74D-04 155.7 + d= 0,ls=0.0,diis 2 -156.3593200835 -2.97D-05 5.94D-05 3.96D-06 155.9 + d= 0,ls=0.0,diis 3 -156.3593198174 2.66D-07 3.92D-05 6.65D-06 156.2 + d= 0,ls=0.0,diis 4 -156.3593206479 -8.31D-07 1.05D-05 2.98D-07 156.5 + d= 0,ls=0.0,diis 5 -156.3593206868 -3.89D-08 2.66D-06 2.82D-08 156.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3593206904 -3.58D-09 4.71D-07 3.63D-10 157.1 + d= 0,ls=0.0,diis 7 -156.3593206905 -5.71D-11 1.99D-07 3.33D-11 157.4 + + + Total DFT energy = -156.359320690463 + One electron energy = -446.629157789238 + Coulomb energy = 194.592818415807 + Exchange-Corr. energy = -24.609744618610 + Nuclear repulsion energy = 120.286763301577 + + Numeric. integr. density = 32.000014427257 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009559D+01 + MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985258 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.107769D-01 + MO Center= 1.2D-01, -6.7D-02, 5.6D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334037 2 C s 45 0.258288 10 C s + 6 0.220018 1 C s 30 0.186938 6 C s + 11 0.171102 2 C s 10 -0.163286 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.936767D-01 + MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511023 1 C s 45 -0.413097 10 C s + 1 -0.166436 1 C s 2 0.156987 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770913D-01 + MO Center= 5.1D-01, -1.9D-01, 1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.418501 6 C s 45 -0.328785 10 C s + 6 -0.221288 1 C s 26 0.176527 6 C s + 25 -0.168012 6 C s 12 0.154692 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.184823D-01 + MO Center= 4.2D-01, -1.9D-01, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468122 2 C s 30 -0.268464 6 C s + 45 -0.219245 10 C s 6 -0.182399 1 C s + 27 -0.175551 6 C px 43 -0.157213 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.532264D-01 + MO Center= 1.3D-01, 1.2D-01, -1.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.197520 10 C py 49 0.166952 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.467770D-01 + MO Center= 3.0D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.202429 2 C px 42 0.197772 10 C px + 4 -0.175000 1 C py 27 -0.174331 6 C px + + Vector 11 Occ=2.000000D+00 E=-4.383641D-01 + MO Center= -1.2D-01, -1.1D-02, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.223353 10 C pz 28 0.165767 6 C py + 38 -0.155959 9 H s 48 0.156226 10 C pz + 13 0.154305 2 C py + + Vector 12 Occ=2.000000D+00 E=-3.929879D-01 + MO Center= -8.6D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295157 1 C pz 9 0.234127 1 C pz + 19 -0.203578 3 H s 20 -0.185705 3 H s + 44 -0.155824 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.694915D-01 + MO Center= -3.8D-01, -5.1D-01, 2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.235303 1 C py 23 -0.209329 5 H s + 24 -0.197897 5 H s 8 0.191801 1 C py + 27 -0.172872 6 C px 42 0.158822 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.520869D-01 + MO Center= 1.1D-01, 4.3D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.253649 2 C px 42 -0.250635 10 C px + 3 -0.219584 1 C px 46 -0.210563 10 C px + 52 -0.188865 12 H s 51 -0.180288 12 H s + 27 -0.177192 6 C px 7 -0.171182 1 C px + 16 0.158189 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334481D-01 + MO Center= 4.0D-01, -1.4D-01, 9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.262799 2 C py 44 0.201375 10 C pz + 43 -0.199722 10 C py 17 0.186983 2 C py + 35 0.179612 7 H s 28 -0.162332 6 C py + 34 0.163087 7 H s 48 0.158532 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.368674D-01 + MO Center= 6.2D-01, -3.7D-01, 2.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.314874 6 C pz 18 0.293485 2 C pz + 14 0.284841 2 C pz 29 0.286227 6 C pz + 32 0.206705 6 C py 28 0.195927 6 C py + 39 0.150767 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.032450D-02 + MO Center= 5.2D-01, -3.8D-01, 2.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.575591 2 C pz 33 -0.531511 6 C pz + 32 -0.347936 6 C py 14 0.337227 2 C pz + 20 0.322676 3 H s 29 -0.280576 6 C pz + 17 0.271445 2 C py 39 0.260185 9 H s + 50 -0.238049 11 H s 22 -0.227860 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.142600D-01 + MO Center= -2.9D-01, 2.7D-01, -4.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.303915 10 C s 6 1.102143 1 C s + 39 -0.894720 9 H s 50 -0.664970 11 H s + 20 -0.639921 3 H s 22 -0.618000 4 H s + 30 0.549310 6 C s 52 -0.518978 12 H s + 24 -0.490719 5 H s 37 -0.426037 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.481033D-01 + MO Center= 2.5D-01, 1.1D-01, -1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.930455 12 H s 24 0.921563 5 H s + 46 -0.757647 10 C px 39 -0.749400 9 H s + 37 0.576585 8 H s 30 -0.463464 6 C s + 50 -0.460299 11 H s 6 -0.450069 1 C s + 31 -0.446341 6 C px 35 0.434952 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.696496D-01 + MO Center= 4.6D-01, -5.6D-01, 5.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.021947 7 H s 37 -0.894680 8 H s + 24 0.737122 5 H s 8 0.693363 1 C py + 32 0.659992 6 C py 22 -0.524162 4 H s + 52 -0.497562 12 H s 31 0.392410 6 C px + 6 0.380964 1 C s 33 -0.372806 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.807122D-01 + MO Center= -8.3D-01, 8.8D-02, -2.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.686972 1 C s 22 -1.223469 4 H s + 45 -1.207822 10 C s 39 0.857621 9 H s + 20 -0.777276 3 H s 52 0.773118 12 H s + 7 -0.522136 1 C px 48 0.432530 10 C pz + 24 -0.409588 5 H s 46 -0.286499 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.891535D-01 + MO Center= -4.6D-01, 4.1D-01, -2.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.303262 11 H s 6 0.826785 1 C s + 20 -0.798857 3 H s 47 -0.735428 10 C py + 48 -0.717269 10 C pz 39 -0.696782 9 H s + 30 -0.599402 6 C s 24 -0.592235 5 H s + 8 -0.492521 1 C py 45 -0.426148 10 C s + + Vector 23 Occ=0.000000D+00 E= 1.985291D-01 + MO Center= 1.1D+00, -1.8D-01, 4.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.777733 6 C s 45 -1.119046 10 C s + 37 -1.094462 8 H s 35 -1.031693 7 H s + 52 0.783959 12 H s 50 0.578897 11 H s + 6 -0.575488 1 C s 24 0.446854 5 H s + 16 -0.357926 2 C px 17 0.342334 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.087938D-01 + MO Center= -1.2D+00, -3.0D-01, -3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.384149 3 H s 9 1.147244 1 C pz + 22 -0.953465 4 H s 50 0.691799 11 H s + 39 -0.662186 9 H s 48 -0.549083 10 C pz + 15 0.424915 2 C s 24 -0.423248 5 H s + 45 -0.403727 10 C s 5 0.297097 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.363171D-01 + MO Center= 1.7D-01, -2.5D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.094560 5 H s 52 -0.964956 12 H s + 35 -0.844033 7 H s 46 0.835685 10 C px + 37 0.706720 8 H s 50 0.697950 11 H s + 8 0.640195 1 C py 22 -0.631218 4 H s + 7 -0.577051 1 C px 45 0.551857 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.585936D-01 + MO Center= -2.8D-01, -6.0D-02, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.928426 2 C s 45 -1.112147 10 C s + 6 -1.063536 1 C s 47 1.000349 10 C py + 7 -0.962823 1 C px 30 -0.764565 6 C s + 8 -0.657483 1 C py 16 -0.629447 2 C px + 31 0.394040 6 C px 48 -0.362197 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.476301D-01 + MO Center= 2.9D-01, -4.5D-02, 4.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.861996 2 C py 45 -1.434094 10 C s + 16 1.395307 2 C px 47 1.292074 10 C py + 7 1.258363 1 C px 32 -1.228113 6 C py + 6 1.144384 1 C s 37 1.112556 8 H s + 35 -1.099875 7 H s 18 -0.756319 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.398451D-01 + MO Center= 1.0D+00, -5.6D-01, 4.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.892031 6 C s 16 -2.547147 2 C px + 31 -2.451778 6 C px 15 -2.296884 2 C s + 17 1.387039 2 C py 18 -1.194918 2 C pz + 32 1.132668 6 C py 33 -1.072547 6 C pz + 8 -0.849470 1 C py 46 0.842987 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.468504D-01 + MO Center= -4.7D-01, 1.2D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.610414 1 C py 46 -0.610983 10 C px + 42 0.473748 10 C px 4 -0.466363 1 C py + 9 -0.378771 1 C pz 47 -0.376054 10 C py + 15 -0.366687 2 C s 23 0.367325 5 H s + 51 0.348119 12 H s 5 0.274345 1 C pz + + + center of mass + -------------- + x = 0.15625303 y = -0.22922280 z = 0.08391968 + + moments of inertia (a.u.) + ------------------ + 208.229012755131 -23.864002790027 -21.305469835072 + -23.864002790027 243.104889667336 72.062684062689 + -21.305469835072 72.062684062689 339.891152422270 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171921 -2.055314 -2.055314 3.938706 + 1 0 1 0 0.071824 3.532696 3.532696 -6.993568 + 1 0 0 1 -0.066519 -1.094867 -1.094867 2.123215 + + 2 2 0 0 -19.236245 -70.664215 -70.664215 122.092185 + 2 1 1 0 0.474175 -7.444238 -7.444238 15.362652 + 2 1 0 1 0.003196 -6.472886 -6.472886 12.948969 + 2 0 2 0 -19.496719 -60.427751 -60.427751 101.358783 + 2 0 1 1 -0.403463 22.585720 22.585720 -45.574903 + 2 0 0 2 -20.476293 -29.993453 -29.993453 39.510612 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252406 -1.560677 0.334192 -0.002155 -0.001933 -0.002960 + 2 C 0.301418 -0.276532 0.176307 -0.004490 0.010844 -0.028556 + 3 H -2.921983 -2.087460 -1.542838 0.001318 0.000733 0.005227 + 4 H -3.659687 -0.293816 1.152376 0.002706 -0.002943 -0.001620 + 5 H -2.162901 -3.260294 1.487669 -0.000788 0.003490 -0.001879 + 6 C 2.396681 -1.310807 1.098501 -0.003347 -0.001166 -0.009585 + 7 H 2.361125 -3.012443 2.219398 -0.000757 0.008058 0.002438 + 8 H 4.204456 -0.354149 0.955689 -0.000855 -0.000190 -0.000143 + 9 H 0.046561 1.298145 -3.113306 0.009989 -0.037399 -0.003840 + 10 C 0.359007 2.173300 -1.178141 -0.006248 0.017084 0.030545 + 11 H -0.996074 3.537607 -0.411250 0.005500 0.002893 0.012893 + 12 H 2.239004 3.027139 -1.209680 -0.000873 0.000531 -0.002521 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.35932069046305 + neb: sum0,sum0_old= 6.4262522504241873E-002 7.8696698121617489E-002 1 T 0.10000000000000002 + + neb: Path Energy # 2 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.35937317091026 + neb: 3 -156.31562253185683 + neb: 4 -156.24871023784297 + neb: 5 -156.18873174543694 + neb: 6 -156.18847209171673 + neb: 7 -156.24835229477219 + neb: 8 -156.31540056783908 + neb: 9 -156.35932069046305 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.35937317091026 +C -1.285904 -0.659031 0.125654 +C 0.020957 0.099855 0.019000 +H -1.466736 -1.245314 -0.776270 +H -2.125479 0.018479 0.266383 +H -1.262122 -1.355982 0.965391 +C 1.247344 -0.728274 -0.055322 +H 1.334225 -1.427523 0.783281 +H 2.159346 -0.129896 -0.120558 +H 1.032475 -1.109038 -1.103037 +C 0.075297 1.425744 -0.058685 +H -0.798602 2.043526 0.075458 +H 1.024327 1.945606 -0.137741 + 12 + energy= -156.31562253185683 +C -1.271899 -0.683526 0.134299 +C 0.036315 0.070375 0.034898 +H -1.478645 -1.224782 -0.783396 +H -2.097889 -0.006957 0.318204 +H -1.244221 -1.412385 0.939500 +C 1.250037 -0.724037 0.026436 +H 1.320568 -1.454402 0.838049 +H 2.168927 -0.137929 -0.025952 +H 0.890975 -0.849459 -1.175465 +C 0.091913 1.388203 -0.139219 +H -0.759608 2.018920 0.029768 +H 1.048654 1.894129 -0.213569 + 12 + energy= -156.24871023784297 +C -1.258799 -0.707666 0.141912 +C 0.054420 0.037097 0.041350 +H -1.490514 -1.204875 -0.789619 +H -2.070843 -0.031554 0.368013 +H -1.226996 -1.466156 0.914263 +C 1.256914 -0.720631 0.118333 +H 1.308332 -1.480067 0.895019 +H 2.178868 -0.146060 0.064539 +H 0.745706 -0.593110 -1.252126 +C 0.107699 1.351773 -0.218820 +H -0.721628 1.994682 -0.013025 +H 1.071968 1.844716 -0.286288 + 12 + energy= -156.18873174543694 +C -1.246509 -0.731456 0.148787 +C 0.077146 -0.002797 0.038807 +H -1.502192 -1.185478 -0.795041 +H -2.044543 -0.055316 0.416009 +H -1.210312 -1.517612 0.889697 +C 1.265701 -0.719558 0.216468 +H 1.297031 -1.504425 0.952555 +H 2.188814 -0.154263 0.151626 +H 0.597123 -0.337057 -1.326469 +C 0.123252 1.317646 -0.299329 +H -0.684880 1.971301 -0.053483 +H 1.094495 1.797167 -0.356075 + 12 + energy= -156.18847209171673 +C -1.233698 -0.754206 0.155770 +C 0.103520 -0.049683 0.052853 +H -1.512925 -1.166475 -0.800467 +H -2.019611 -0.078102 0.461457 +H -1.194906 -1.566338 0.866008 +C 1.266385 -0.713068 0.314189 +H 1.286152 -1.526816 1.005184 +H 2.197405 -0.162474 0.233918 +H 0.454055 -0.082195 -1.403671 +C 0.141292 1.277929 -0.387106 +H -0.648657 1.947831 -0.092773 +H 1.116115 1.751749 -0.421810 + 12 + energy= -156.24835229477219 +C -1.219793 -0.776914 0.163160 +C 0.122312 -0.083595 0.077723 +H -1.523459 -1.146569 -0.806270 +H -1.993419 -0.102681 0.509131 +H -1.178872 -1.617612 0.840867 +C 1.265642 -0.705298 0.402581 +H 1.274621 -1.549097 1.058836 +H 2.206218 -0.170566 0.320844 +H 0.313864 0.176336 -1.485350 +C 0.159351 1.229164 -0.471016 +H -0.609472 1.921757 -0.135596 +H 1.138132 1.703225 -0.491358 + 12 + energy= -156.31540056783908 +C -1.205880 -0.800739 0.170259 +C 0.140522 -0.114849 0.090785 +H -1.534498 -1.125947 -0.811617 +H -1.965819 -0.128387 0.558528 +H -1.162144 -1.670610 0.814686 +C 1.266850 -0.699095 0.491197 +H 1.262525 -1.571734 1.115177 +H 2.215385 -0.178812 0.411343 +H 0.171062 0.433372 -1.564310 +C 0.175090 1.185569 -0.550972 +H -0.568882 1.896109 -0.177632 +H 1.160916 1.653276 -0.563891 + 12 + energy= -156.35932069046305 +C -1.191921 -0.825875 0.176847 +C 0.159504 -0.146334 0.093298 +H -1.546246 -1.104636 -0.816434 +H -1.936622 -0.155481 0.609811 +H -1.144557 -1.725273 0.787240 +C 1.268269 -0.693649 0.581301 +H 1.249453 -1.594116 1.174455 +H 2.224901 -0.187408 0.505729 +H 0.024639 0.686948 -1.647490 +C 0.189978 1.150060 -0.623445 +H -0.527099 1.872020 -0.217624 +H 1.184829 1.601893 -0.640135 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 222 5.2710338689066168E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 2 -156.288690 -156.188732 -156.373243 -156.188472 0.52710 0.00704 0.00213 0.03460 2397.1 + + + neb: iteration # 3 3 + neb: using fixed point + neb: ||,= 0.10317546090805665 0.24552598577334458 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 158.1 + Time prior to 1st pass: 158.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.932D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3603376161 -2.77D+02 3.10D-04 2.28D-04 158.9 + d= 0,ls=0.0,diis 2 -156.3603768779 -3.93D-05 7.11D-05 5.74D-06 159.2 + d= 0,ls=0.0,diis 3 -156.3603765683 3.10D-07 4.50D-05 9.10D-06 159.5 + d= 0,ls=0.0,diis 4 -156.3603776878 -1.12D-06 1.26D-05 4.20D-07 159.8 + d= 0,ls=0.0,diis 5 -156.3603777417 -5.38D-08 3.16D-06 4.74D-08 160.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3603777477 -6.02D-09 5.55D-07 4.40D-10 160.4 + d= 0,ls=0.0,diis 7 -156.3603777477 -7.11D-11 2.37D-07 4.40D-11 160.7 + + + Total DFT energy = -156.360377747741 + One electron energy = -446.600026577733 + Coulomb energy = 194.579005560119 + Exchange-Corr. energy = -24.610315720562 + Nuclear repulsion energy = 120.270958990435 + + Numeric. integr. density = 32.000013900224 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009569D+01 + MO Center= 7.5D-02, 1.4D+00, -5.8D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985255 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.105170D-01 + MO Center= 7.7D-02, 1.0D-04, -1.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333825 2 C s 30 0.256877 6 C s + 6 0.220821 1 C s 45 0.188148 10 C s + 11 0.171088 2 C s 10 -0.163231 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.934071D-01 + MO Center= -3.0D-01, -5.9D-01, 3.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511281 1 C s 30 -0.412356 6 C s + 1 -0.166484 1 C s 2 0.157042 1 C s + 12 -0.150113 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.773873D-01 + MO Center= 1.7D-01, 4.3D-01, -1.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.417939 10 C s 30 -0.331818 6 C s + 6 -0.219756 1 C s 13 0.202107 2 C py + 41 0.176119 10 C s 40 -0.167631 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.182817D-01 + MO Center= 9.6D-02, 3.8D-01, 2.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468582 2 C s 45 -0.269309 10 C s + 30 -0.217176 6 C s 43 -0.206422 10 C py + 6 -0.183205 1 C s 27 -0.155227 6 C px + 3 0.151657 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.527923D-01 + MO Center= 2.2D-01, -4.2D-02, 4.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.214563 10 C px 29 -0.173464 6 C pz + 12 0.167961 2 C px 34 -0.163149 7 H s + 4 -0.150773 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.464835D-01 + MO Center= 7.0D-02, 2.3D-01, 3.4D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.233835 2 C py 43 -0.234962 10 C py + 27 0.193743 6 C px 3 -0.183400 1 C px + 17 0.164255 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.388475D-01 + MO Center= 5.0D-02, -3.0D-01, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.224288 6 C pz 5 0.181579 1 C pz + 42 0.171463 10 C px 33 0.164487 6 C pz + 38 -0.158935 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.927417D-01 + MO Center= -4.8D-01, -8.7D-01, -2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312580 1 C pz 9 0.247569 1 C pz + 29 -0.218079 6 C pz 19 -0.203922 3 H s + 20 -0.186395 3 H s 33 -0.181944 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.694949D-01 + MO Center= -6.1D-01, -1.1D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.272952 1 C py 8 0.217759 1 C py + 21 0.207214 4 H s 22 0.195531 4 H s + 42 0.174501 10 C px 27 -0.160673 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.526303D-01 + MO Center= 5.6D-01, -3.3D-01, -1.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.244683 6 C py 13 0.231636 2 C py + 32 -0.201673 6 C py 43 -0.201013 10 C py + 37 -0.191778 8 H s 36 -0.183541 8 H s + 3 -0.170799 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.331423D-01 + MO Center= 1.5D-01, 2.8D-01, -2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.274542 2 C px 28 0.206438 6 C py + 16 0.195926 2 C px 42 -0.194322 10 C px + 3 -0.190690 1 C px 27 -0.186398 6 C px + 50 0.179505 11 H s 46 -0.163994 10 C px + 49 0.162482 11 H s 32 0.158967 6 C py + + Vector 16 Occ=2.000000D+00 E=-2.375404D-01 + MO Center= 5.5D-02, 6.2D-01, -6.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377468 10 C pz 44 0.348156 10 C pz + 18 0.315262 2 C pz 14 0.305418 2 C pz + + Vector 17 Occ=0.000000D+00 E= 4.024773D-02 + MO Center= -1.0D-03, 5.4D-01, -5.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.642275 2 C pz 48 -0.640066 10 C pz + 14 0.380827 2 C pz 44 -0.334769 10 C pz + 20 0.328124 3 H s 39 0.258600 9 H s + 35 -0.234853 7 H s 24 -0.225576 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.149211D-01 + MO Center= 2.1D-01, -6.4D-01, -1.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.299601 6 C s 6 1.125178 1 C s + 39 -0.863754 9 H s 35 -0.668514 7 H s + 20 -0.644644 3 H s 24 -0.626717 5 H s + 45 0.561696 10 C s 37 -0.535557 8 H s + 22 -0.510429 4 H s 52 -0.440083 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.488921D-01 + MO Center= 3.3D-01, -7.1D-02, -8.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.923001 8 H s 22 0.911735 4 H s + 39 -0.740077 9 H s 32 -0.698589 6 C py + 52 0.571210 12 H s 8 -0.546410 1 C py + 35 -0.509168 7 H s 47 -0.503367 10 C py + 31 -0.470819 6 C px 45 -0.455412 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.695533D-01 + MO Center= -2.4D-01, 6.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.015368 11 H s 52 -0.903835 12 H s + 46 0.835083 10 C px 22 0.741121 4 H s + 7 0.687048 1 C px 24 -0.526245 5 H s + 37 -0.491239 8 H s 31 0.468738 6 C px + 6 0.375077 1 C s 35 0.356983 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.810720D-01 + MO Center= -2.5D-01, -9.4D-01, 2.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.717537 1 C s 30 -1.267815 6 C s + 24 -1.192298 5 H s 39 0.849653 9 H s + 20 -0.789189 3 H s 37 0.773381 8 H s + 22 -0.457504 4 H s 8 -0.453257 1 C py + 33 0.402181 6 C pz 31 -0.250568 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.892230D-01 + MO Center= 2.1D-01, -7.7D-01, 3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.256274 7 H s 33 -1.041573 6 C pz + 20 -0.796616 3 H s 39 -0.757712 9 H s + 6 0.744348 1 C s 9 -0.639845 1 C pz + 45 -0.621306 10 C s 22 -0.546750 4 H s + 18 0.464070 2 C pz 24 0.446210 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.987129D-01 + MO Center= 4.2D-01, 9.9D-01, 1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.766282 10 C s 30 -1.105146 6 C s + 52 -1.079091 12 H s 50 -1.030238 11 H s + 37 0.788808 8 H s 6 -0.585181 1 C s + 35 0.586044 7 H s 17 -0.470783 2 C py + 22 0.446748 4 H s 47 0.374040 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.088269D-01 + MO Center= -6.6D-01, -1.1D+00, -1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.358343 3 H s 9 1.160489 1 C pz + 24 -0.946934 5 H s 35 0.712780 7 H s + 39 -0.710811 9 H s 33 -0.650228 6 C pz + 15 0.427782 2 C s 22 -0.406725 4 H s + 30 -0.369835 6 C s 5 0.300815 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.361487D-01 + MO Center= -1.2D-01, 2.5D-01, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.101200 4 H s 37 -0.964361 8 H s + 8 -0.886168 1 C py 50 -0.844219 11 H s + 32 0.813108 6 C py 52 0.701823 12 H s + 35 0.680448 7 H s 46 -0.637302 10 C px + 24 -0.624731 5 H s 30 0.566704 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.584369D-01 + MO Center= -1.1D-01, -3.6D-01, 2.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.920915 2 C s 30 -1.114853 6 C s + 31 1.069785 6 C px 6 -1.062119 1 C s + 7 -1.040532 1 C px 45 -0.761845 10 C s + 17 -0.677205 2 C py 8 -0.509295 1 C py + 47 0.377738 10 C py 39 0.339493 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.470414D-01 + MO Center= 1.7D-01, 1.5D-01, -1.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.428996 2 C px 46 -1.484941 10 C px + 30 -1.405819 6 C s 6 1.150135 1 C s + 52 1.120938 12 H s 50 -1.103721 11 H s + 31 1.028797 6 C px 32 -1.002003 6 C py + 7 0.977414 1 C px 8 0.875147 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.392643D-01 + MO Center= 8.1D-02, 1.1D+00, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.130309 2 C py 45 -2.902970 10 C s + 47 2.896304 10 C py 15 2.310849 2 C s + 31 -0.966870 6 C px 7 0.825533 1 C px + 37 0.682740 8 H s 22 0.632027 4 H s + 8 -0.486690 1 C py 30 0.480736 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.473036D-01 + MO Center= -3.3D-02, -6.4D-01, 3.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.653823 6 C px 7 -0.527084 1 C px + 8 0.487451 1 C py 27 -0.477413 6 C px + 3 0.445666 1 C px 15 0.367093 2 C s + 21 -0.365336 4 H s 36 -0.350015 8 H s + 4 -0.303070 1 C py 43 0.303268 10 C py + + + center of mass + -------------- + x = 0.01896731 y = 0.01485877 z = 0.01149098 + + moments of inertia (a.u.) + ------------------ + 195.285192948034 -3.999141079639 14.675881925609 + -3.999141079639 213.976442892109 6.421026233396 + 14.675881925609 6.421026233396 382.301549629998 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022625 -0.230194 -0.230194 0.437764 + 1 0 1 0 -0.194356 0.287427 0.287427 -0.769209 + 1 0 0 1 0.010150 -0.133025 -0.133025 0.276200 + + 2 2 0 0 -18.911170 -75.052194 -75.052194 131.193218 + 2 1 1 0 0.212374 -1.364623 -1.364623 2.941621 + 2 1 0 1 -0.047619 4.706143 4.706143 -9.459904 + 2 0 2 0 -19.573908 -68.214016 -68.214016 116.854123 + 2 0 1 1 -0.141584 1.835414 1.835414 -3.812413 + 2 0 0 2 -20.622780 -16.753854 -16.753854 12.884928 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429453 -1.245575 0.239416 -0.001217 -0.001970 -0.002828 + 2 C 0.035777 0.194263 0.045227 0.010840 -0.017422 -0.016825 + 3 H -2.771893 -2.353110 -1.468960 -0.000383 0.002215 0.003714 + 4 H -4.016693 0.034784 0.506082 0.002914 -0.002552 -0.000034 + 5 H -2.383893 -2.566536 1.824541 -0.000382 0.002381 -0.003010 + 6 C 2.355569 -1.376015 -0.112897 0.002710 -0.000033 0.029369 + 7 H 2.519170 -2.702165 1.474660 0.002323 0.007809 0.012184 + 8 H 4.080620 -0.244840 -0.222460 0.000736 -0.001911 -0.001393 + 9 H 1.955988 -2.095434 -2.079322 -0.022325 0.022435 -0.018510 + 10 C 0.142620 2.697483 -0.110289 0.000017 -0.006464 -0.008230 + 11 H -1.510075 3.862520 0.137207 0.005416 -0.003504 0.005515 + 12 H 1.937465 3.674640 -0.264287 -0.000651 -0.000984 0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36037774774150 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 161.4 + Time prior to 1st pass: 161.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3191767393 -2.77D+02 7.00D-04 9.67D-04 161.9 + d= 0,ls=0.0,diis 2 -156.3193695240 -1.93D-04 1.42D-04 2.11D-05 162.3 + d= 0,ls=0.0,diis 3 -156.3193695285 -4.52D-09 8.18D-05 2.74D-05 162.6 + d= 0,ls=0.0,diis 4 -156.3193727798 -3.25D-06 2.82D-05 1.74D-06 162.9 + d= 0,ls=0.0,diis 5 -156.3193730036 -2.24D-07 7.18D-06 2.50D-07 163.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3193730352 -3.16D-08 1.61D-06 4.11D-09 163.4 + d= 0,ls=0.0,diis 7 -156.3193730359 -7.04D-10 6.87D-07 2.86D-10 163.7 + + + Total DFT energy = -156.319373035884 + One electron energy = -447.915678211441 + Coulomb energy = 195.220710722230 + Exchange-Corr. energy = -24.598168689218 + Nuclear repulsion energy = 120.973763142546 + + Numeric. integr. density = 31.999985021296 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008808D+01 + MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985399 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.208560D-01 + MO Center= 1.4D-01, -5.3D-02, -1.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.353817 2 C s 30 0.257706 6 C s + 6 0.201250 1 C s 11 0.169379 2 C s + 45 0.168284 10 C s 10 -0.165951 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.971456D-01 + MO Center= -5.0D-01, -5.8D-01, 8.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542195 1 C s 30 -0.354208 6 C s + 1 -0.177029 1 C s 2 0.167174 1 C s + 12 -0.155720 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.741965D-01 + MO Center= 2.7D-01, 4.7D-01, -1.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.420667 10 C s 30 -0.352875 6 C s + 13 0.207266 2 C py 41 0.177401 10 C s + 40 -0.170044 10 C s 6 -0.153290 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.207984D-01 + MO Center= 2.8D-01, 1.5D-01, 5.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464460 2 C s 30 -0.256771 6 C s + 45 -0.255219 10 C s 6 -0.180024 1 C s + 27 -0.177919 6 C px 43 -0.178685 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.647442D-01 + MO Center= 3.0D-01, -3.4D-01, 2.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.211833 6 C pz 34 0.170547 7 H s + 42 -0.161380 10 C px 33 0.159908 6 C pz + 12 -0.153455 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.490280D-01 + MO Center= 8.8D-02, 2.6D-01, 3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.239067 10 C py 13 0.230106 2 C py + 27 0.199109 6 C px 45 -0.177261 10 C s + 17 0.171450 2 C py 3 -0.161202 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.328986D-01 + MO Center= -2.5D-01, -1.4D-02, 8.2D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.208036 1 C pz 42 0.203926 10 C px + 23 0.159617 5 H s 9 0.154291 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.943519D-01 + MO Center= -5.0D-01, -6.0D-01, -7.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.282219 1 C pz 9 0.224737 1 C pz + 19 -0.205163 3 H s 29 -0.193751 6 C pz + 20 -0.187234 3 H s 33 -0.170790 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.710240D-01 + MO Center= -5.4D-01, -1.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.255939 1 C py 8 0.205512 1 C py + 21 0.205018 4 H s 22 0.192361 4 H s + 27 -0.172230 6 C px 42 0.170323 10 C px + 3 -0.159306 1 C px 23 -0.152632 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.490561D-01 + MO Center= 2.5D-01, -7.2D-02, 3.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.232200 1 C px 12 -0.194266 2 C px + 37 0.187476 8 H s 7 0.177183 1 C px + 13 -0.177663 2 C py 27 0.171226 6 C px + 36 0.163804 8 H s 52 0.158337 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.281758D-01 + MO Center= 4.1D-01, -2.5D-02, -6.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.274094 6 C py 32 0.214802 6 C py + 12 0.203761 2 C px 39 -0.177390 9 H s + 50 0.160707 11 H s 16 0.155597 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.223432D-01 + MO Center= 1.8D-01, 5.5D-01, -1.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.380872 10 C pz 44 0.344938 10 C pz + 18 0.303429 2 C pz 14 0.272405 2 C pz + 39 0.198219 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.130035D-02 + MO Center= -1.3D-02, 4.8D-01, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.667405 2 C pz 48 -0.621170 10 C pz + 20 0.395528 3 H s 14 0.383073 2 C pz + 39 0.339041 9 H s 44 -0.314817 10 C pz + 35 -0.195376 7 H s 24 -0.175914 5 H s + 45 0.167361 10 C s + + Vector 18 Occ=0.000000D+00 E= 8.120319D-02 + MO Center= 7.9D-01, -8.9D-01, -5.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.136551 9 H s 30 1.098247 6 C s + 35 -0.570633 7 H s 6 0.511455 1 C s + 33 -0.469568 6 C pz 32 -0.430359 6 C py + 20 -0.369495 3 H s 24 -0.365038 5 H s + 45 0.288590 10 C s 8 -0.242285 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.374308D-01 + MO Center= 9.7D-02, 1.9D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.210151 1 C s 37 -0.998365 8 H s + 22 -0.974299 4 H s 52 -0.678328 12 H s + 45 0.589525 10 C s 31 0.550891 6 C px + 47 0.528875 10 C py 50 -0.471300 11 H s + 30 0.446353 6 C s 24 -0.401737 5 H s + + Vector 20 Occ=0.000000D+00 E= 1.701394D-01 + MO Center= 3.7D-01, 1.9D-01, 1.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.843467 7 H s 50 0.839501 11 H s + 37 -0.796094 8 H s 52 -0.740650 12 H s + 46 0.693017 10 C px 33 -0.651779 6 C pz + 7 0.596917 1 C px 22 0.524920 4 H s + 31 0.414358 6 C px 39 -0.415033 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.720518D-01 + MO Center= -7.3D-01, -6.6D-01, 3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.361121 5 H s 6 -0.841651 1 C s + 8 0.775701 1 C py 22 -0.723083 4 H s + 50 -0.549892 11 H s 39 -0.518988 9 H s + 33 -0.487057 6 C pz 7 -0.472652 1 C px + 35 0.463577 7 H s 52 0.433752 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.839136D-01 + MO Center= 2.8D-02, -8.4D-01, 1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.570824 1 C s 35 1.216824 7 H s + 30 -1.075771 6 C s 20 -1.031220 3 H s + 33 -0.682222 6 C pz 22 -0.624917 4 H s + 37 0.547842 8 H s 24 -0.424597 5 H s + 45 -0.404574 10 C s 52 0.359951 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.019877D-01 + MO Center= 5.8D-01, 1.1D+00, 3.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.802700 10 C s 30 -1.268332 6 C s + 52 -1.144410 12 H s 50 -1.060243 11 H s + 37 0.836311 8 H s 6 -0.565166 1 C s + 35 0.560230 7 H s 17 -0.508302 2 C py + 47 0.434716 10 C py 15 0.358786 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.099100D-01 + MO Center= -1.1D+00, -8.8D-01, -1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.451985 3 H s 9 1.254718 1 C pz + 24 -0.926369 5 H s 22 -0.704812 4 H s + 15 0.574122 2 C s 45 -0.495049 10 C s + 30 -0.467691 6 C s 35 0.419088 7 H s + 39 -0.379312 9 H s 18 -0.360711 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.399739D-01 + MO Center= -1.3D-01, 2.7D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.032291 4 H s 50 -0.939315 11 H s + 37 -0.891577 8 H s 8 -0.874045 1 C py + 32 0.782401 6 C py 35 0.769894 7 H s + 52 0.730823 12 H s 24 -0.699781 5 H s + 46 -0.688848 10 C px 6 -0.564592 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.635571D-01 + MO Center= -2.6D-01, -3.2D-01, 9.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.946271 2 C s 6 -1.135965 1 C s + 7 -1.106165 1 C px 31 1.037676 6 C px + 30 -1.002356 6 C s 45 -0.762853 10 C s + 17 -0.677050 2 C py 8 -0.541628 1 C py + 50 0.498789 11 H s 47 0.347479 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.521511D-01 + MO Center= 3.3D-01, 8.4D-02, -2.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.505605 2 C px 30 -1.644119 6 C s + 46 -1.442697 10 C px 31 1.172177 6 C px + 6 1.123445 1 C s 32 -1.094051 6 C py + 52 1.094064 12 H s 50 -1.050977 11 H s + 7 0.932105 1 C px 15 0.866137 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.365566D-01 + MO Center= 1.2D-01, 1.1D+00, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.126910 2 C py 45 -2.890754 10 C s + 47 2.833236 10 C py 15 2.208647 2 C s + 31 -1.051511 6 C px 7 0.791395 1 C px + 37 0.725570 8 H s 22 0.601565 4 H s + 30 0.552307 6 C s 52 -0.512606 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.458897D-01 + MO Center= -8.4D-02, -6.6D-01, 7.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.661046 6 C px 8 0.521822 1 C py + 7 -0.498448 1 C px 27 -0.495534 6 C px + 3 0.435404 1 C px 21 -0.376295 4 H s + 15 0.361942 2 C s 36 -0.320589 8 H s + 4 -0.314491 1 C py 43 0.291673 10 C py + + + center of mass + -------------- + x = 0.03611354 y = -0.01667428 z = 0.02042393 + + moments of inertia (a.u.) + ------------------ + 191.198468598770 -7.934745247704 10.388135698304 + -7.934745247704 212.898479660975 16.103270365105 + 10.388135698304 16.103270365105 373.989534398403 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.033489 -0.454251 -0.454251 0.875012 + 1 0 1 0 -0.227302 0.673018 0.673018 -1.573338 + 1 0 0 1 0.050162 -0.226920 -0.226920 0.504001 + + 2 2 0 0 -18.956260 -74.068612 -74.068612 129.180964 + 2 1 1 0 0.364913 -2.731591 -2.731591 5.828096 + 2 1 0 1 0.153401 3.476799 3.476799 -6.800197 + 2 0 2 0 -20.070919 -66.498060 -66.498060 112.925201 + 2 0 1 1 -0.374894 4.693365 4.693365 -9.761624 + 2 0 0 2 -20.562093 -17.337431 -17.337431 14.112768 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.402952 -1.292613 0.257434 -0.001295 -0.003417 -0.005392 + 2 C 0.060867 0.143769 0.082295 0.024809 -0.036347 -0.031384 + 3 H -2.794909 -2.313523 -1.483859 -0.000471 0.003556 0.006473 + 4 H -3.964167 -0.013929 0.607304 0.005272 -0.004524 -0.000494 + 5 H -2.348751 -2.677294 1.775085 -0.000734 0.004299 -0.005088 + 6 C 2.359755 -1.369770 0.030809 0.002475 0.001301 0.062955 + 7 H 2.491622 -2.755825 1.575765 0.004209 0.012350 0.021679 + 8 H 4.099001 -0.259770 -0.038209 0.002249 -0.002700 -0.001668 + 9 H 1.692125 -1.599686 -2.207750 -0.046243 0.043367 -0.042211 + 10 C 0.174292 2.627944 -0.263522 0.000401 -0.010363 -0.015376 + 11 H -1.436744 3.816014 0.045662 0.010309 -0.005879 0.010381 + 12 H 1.985062 3.574696 -0.412095 -0.000981 -0.001644 0.000126 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.31937303588433 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 164.4 + Time prior to 1st pass: 164.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.955D+05 #integrals = 8.877D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2525201242 -2.78D+02 7.68D-04 8.74D-04 165.0 + d= 0,ls=0.0,diis 2 -156.2527111495 -1.91D-04 2.06D-04 3.39D-05 165.4 + d= 0,ls=0.0,diis 3 -156.2527059362 5.21D-06 1.50D-04 8.01D-05 165.6 + d= 0,ls=0.0,diis 4 -156.2527163900 -1.05D-05 3.15D-05 1.41D-06 165.9 + d= 0,ls=0.0,diis 5 -156.2527166043 -2.14D-07 7.56D-06 1.94D-07 166.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2527166284 -2.42D-08 2.20D-06 8.74D-09 166.5 + d= 0,ls=0.0,diis 7 -156.2527166297 -1.22D-09 1.62D-06 1.43D-09 166.8 + + + Total DFT energy = -156.252716629662 + One electron energy = -448.399219766776 + Coulomb energy = 195.437901550666 + Exchange-Corr. energy = -24.571020197592 + Nuclear repulsion energy = 121.279621784040 + + Numeric. integr. density = 32.000023383599 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007782D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985495 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.308343D-01 + MO Center= 1.8D-01, -9.4D-02, -1.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.394323 2 C s 30 0.234983 6 C s + 6 0.188618 1 C s 10 -0.170188 2 C s + 11 0.167609 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.009542D-01 + MO Center= -5.9D-01, -5.8D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.552622 1 C s 30 -0.307116 6 C s + 1 -0.182025 1 C s 2 0.172467 1 C s + 12 -0.160184 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.688423D-01 + MO Center= 3.3D-01, 4.5D-01, 2.7D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416562 10 C s 30 -0.361984 6 C s + 13 0.209189 2 C py 41 0.174792 10 C s + 40 -0.169095 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.282049D-01 + MO Center= 4.6D-01, -2.4D-02, 9.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458877 2 C s 30 -0.288811 6 C s + 45 -0.262046 10 C s 27 -0.190438 6 C px + 6 -0.173312 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.723070D-01 + MO Center= 1.7D-01, -3.4D-01, 3.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.179437 6 C pz 12 0.166815 2 C px + 28 0.162007 6 C py 34 -0.155622 7 H s + 42 0.151329 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.501386D-01 + MO Center= 8.3D-02, 2.5D-01, 3.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.224750 10 C py 13 0.208789 2 C py + 27 0.202347 6 C px 45 -0.198381 10 C s + 4 0.179248 1 C py 17 0.160932 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.292136D-01 + MO Center= -5.5D-01, -3.0D-01, 3.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278808 1 C pz 9 0.210872 1 C pz + 23 0.162406 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.876197D-01 + MO Center= -2.8D-01, -1.1D-01, -7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.198605 10 C py 5 0.186544 1 C pz + 29 -0.180980 6 C pz 13 -0.173813 2 C py + 19 -0.164412 3 H s 33 -0.164075 6 C pz + 4 0.156978 1 C py 20 -0.152066 3 H s + 9 0.151025 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.732236D-01 + MO Center= -3.7D-01, -2.9D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.214373 1 C py 3 0.201189 1 C px + 21 -0.199183 4 H s 27 0.199339 6 C px + 22 -0.186976 4 H s 8 -0.174662 1 C py + 7 0.162561 1 C px 42 -0.154289 10 C px + 23 0.151495 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.493209D-01 + MO Center= 9.2D-02, 2.5D-01, 5.0D-04, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.218246 1 C px 42 0.205861 10 C px + 12 -0.198509 2 C px 52 0.196318 12 H s + 51 0.173643 12 H s 7 0.167552 1 C px + 46 0.166343 10 C px 4 0.159859 1 C py + 13 -0.153910 2 C py 37 0.151113 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.331559D-01 + MO Center= 3.2D-01, -1.8D-01, -8.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.257317 6 C py 39 -0.206852 9 H s + 32 0.199101 6 C py 14 0.182827 2 C pz + 18 0.159450 2 C pz 12 0.157577 2 C px + + Vector 16 Occ=2.000000D+00 E=-1.924343D-01 + MO Center= 3.6D-01, 4.5D-01, -2.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.403788 10 C pz 44 0.344539 10 C pz + 18 0.269411 2 C pz 39 0.248219 9 H s + 33 -0.241746 6 C pz 14 0.209780 2 C pz + 29 -0.182062 6 C pz 32 -0.155654 6 C py + + Vector 17 Occ=0.000000D+00 E= 9.628970D-03 + MO Center= 8.8D-01, -7.1D-01, -7.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.032768 9 H s 30 -0.654719 6 C s + 33 0.497389 6 C pz 32 0.289844 6 C py + 35 0.273353 7 H s 29 0.262883 6 C pz + 38 0.229036 9 H s 20 0.212110 3 H s + 6 -0.204718 1 C s 15 -0.159882 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.975097D-02 + MO Center= 3.4D-02, 3.9D-01, -1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.697316 2 C pz 48 -0.582552 10 C pz + 20 0.396683 3 H s 14 0.381280 2 C pz + 30 0.293720 6 C s 44 -0.292263 10 C pz + 39 0.263156 9 H s 45 0.257274 10 C s + 35 -0.241770 7 H s 24 -0.161967 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.334674D-01 + MO Center= -1.0D-03, -5.7D-02, 1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.404670 1 C s 37 -0.937020 8 H s + 22 -0.875873 4 H s 30 0.735838 6 C s + 24 -0.686724 5 H s 52 -0.657208 12 H s + 45 0.560087 10 C s 31 0.545835 6 C px + 20 -0.494123 3 H s 47 0.490785 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.633541D-01 + MO Center= 5.0D-01, -8.4D-01, 4.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.203684 7 H s 24 0.897047 5 H s + 37 -0.826690 8 H s 8 0.716295 1 C py + 33 -0.702993 6 C pz 32 0.695580 6 C py + 22 -0.350499 4 H s 52 -0.345132 12 H s + 39 -0.330601 9 H s 20 0.278156 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.722164D-01 + MO Center= -7.7D-01, 3.0D-01, 2.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.055911 4 H s 50 0.903866 11 H s + 24 -0.851988 5 H s 7 0.813486 1 C px + 52 -0.743527 12 H s 46 0.708283 10 C px + 8 -0.502911 1 C py 31 0.328766 6 C px + 37 -0.285569 8 H s 16 0.275889 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.824057D-01 + MO Center= -2.3D-02, -8.8D-01, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.734037 1 C s 30 -1.245219 6 C s + 35 1.057147 7 H s 20 -1.019440 3 H s + 37 0.730188 8 H s 24 -0.723106 5 H s + 22 -0.558016 4 H s 33 -0.506601 6 C pz + 31 -0.341119 6 C px 45 -0.290258 10 C s + + Vector 23 Occ=0.000000D+00 E= 2.047182D-01 + MO Center= 3.8D-01, 5.9D-01, -7.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.522586 10 C s 30 -1.356166 6 C s + 52 -1.015646 12 H s 50 -0.958544 11 H s + 37 0.796905 8 H s 20 0.769173 3 H s + 15 0.663533 2 C s 6 -0.589468 1 C s + 35 0.578895 7 H s 17 -0.529985 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.108543D-01 + MO Center= -9.8D-01, -2.8D-01, -1.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.309143 3 H s 45 -1.182188 10 C s + 9 1.172252 1 C pz 24 -0.842775 5 H s + 22 -0.809519 4 H s 52 0.657210 12 H s + 50 0.592132 11 H s 15 0.500326 2 C s + 18 -0.398531 2 C pz 5 0.307039 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.452922D-01 + MO Center= -1.1D-02, 3.0D-01, 2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.975991 11 H s 22 -0.923980 4 H s + 37 0.899753 8 H s 8 0.871942 1 C py + 35 -0.837126 7 H s 52 -0.814717 12 H s + 32 -0.766149 6 C py 46 0.746428 10 C px + 24 0.692161 5 H s 6 0.595791 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.632431D-01 + MO Center= -3.6D-01, -2.2D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.906209 2 C s 6 -1.170020 1 C s + 7 -1.139262 1 C px 31 0.958088 6 C px + 30 -0.902480 6 C s 45 -0.791158 10 C s + 50 0.705366 11 H s 17 -0.638211 2 C py + 8 -0.495216 1 C py 46 0.493858 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.607667D-01 + MO Center= 4.5D-01, 2.0D-02, 1.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.580363 2 C px 30 -1.771805 6 C s + 15 1.372169 2 C s 46 -1.360954 10 C px + 31 1.257489 6 C px 32 -1.246993 6 C py + 6 1.055977 1 C s 52 1.015375 12 H s + 50 -0.970961 11 H s 7 0.897864 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.316227D-01 + MO Center= 1.7D-01, 9.6D-01, -1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.068869 2 C py 45 -2.750618 10 C s + 47 2.672956 10 C py 15 1.902906 2 C s + 31 -1.214940 6 C px 37 0.779361 8 H s + 7 0.734576 1 C px 30 0.727072 6 C s + 18 -0.601939 2 C pz 22 0.569808 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.449049D-01 + MO Center= -1.5D-01, -5.9D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.593511 6 C px 8 0.512356 1 C py + 27 -0.499163 6 C px 7 -0.479399 1 C px + 3 0.412935 1 C px 21 -0.387026 4 H s + 4 -0.329684 1 C py 43 0.316317 10 C py + 23 0.294585 5 H s 36 -0.288623 8 H s + + + center of mass + -------------- + x = 0.05637898 y = -0.04990073 z = 0.02972687 + + moments of inertia (a.u.) + ------------------ + 189.309356219208 -11.221408825207 5.155068814021 + -11.221408825207 214.234829462372 25.966494516284 + 5.155068814021 25.966494516284 367.495976944991 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.039189 -0.715496 -0.715496 1.391804 + 1 0 1 0 -0.323219 1.048716 1.048716 -2.420650 + 1 0 0 1 0.088178 -0.326529 -0.326529 0.741236 + + 2 2 0 0 -18.989585 -73.391835 -73.391835 127.794086 + 2 1 1 0 0.447899 -3.872487 -3.872487 8.192872 + 2 1 0 1 0.256646 1.942813 1.942813 -3.628980 + 2 0 2 0 -20.587561 -65.164520 -65.164520 109.741479 + 2 0 1 1 -0.458754 7.684533 7.684533 -15.827820 + 2 0 0 2 -20.548110 -18.367297 -18.367297 16.186484 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.378743 -1.338823 0.272063 -0.000692 -0.003873 -0.006569 + 2 C 0.094146 0.083164 0.091319 0.036958 -0.049983 -0.028058 + 3 H -2.818097 -2.275859 -1.496093 0.000456 0.004673 0.008161 + 4 H -3.913018 -0.060265 0.702881 0.006162 -0.005985 -0.001168 + 5 H -2.315433 -2.780461 1.727349 -0.001254 0.005488 -0.006290 + 6 C 2.376096 -1.364810 0.205016 -0.010726 0.005575 0.067237 + 7 H 2.468540 -2.806639 1.685849 0.004135 0.015662 0.021709 + 8 H 4.119180 -0.274789 0.134612 0.002050 -0.002847 -0.001305 + 9 H 1.415467 -1.112979 -2.351743 -0.052081 0.054352 -0.045695 + 10 C 0.203821 2.560336 -0.413935 0.002368 -0.014477 -0.021343 + 11 H -1.366422 3.770556 -0.037285 0.013705 -0.006410 0.012908 + 12 H 2.029664 3.480582 -0.551115 -0.001082 -0.002175 0.000413 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.25271662966199 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 167.5 + Time prior to 1st pass: 167.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.959D+05 #integrals = 8.899D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1913611051 -2.77D+02 4.11D-04 3.56D-04 168.3 + d= 0,ls=0.0,diis 2 -156.1914185938 -5.75D-05 2.40D-04 2.87D-05 168.6 + d= 0,ls=0.0,diis 3 -156.1914081288 1.05D-05 2.14D-04 9.84D-05 168.9 + d= 0,ls=0.0,diis 4 -156.1914217389 -1.36D-05 6.23D-05 7.21D-06 169.2 + d= 0,ls=0.0,diis 5 -156.1914229830 -1.24D-06 1.03D-05 1.95D-07 169.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1914230034 -2.05D-08 4.10D-06 4.48D-08 169.8 + d= 0,ls=0.0,diis 7 -156.1914230098 -6.33D-09 6.19D-06 9.44D-09 170.1 + + + Total DFT energy = -156.191423009752 + One electron energy = -448.239368951158 + Coulomb energy = 195.349979975518 + Exchange-Corr. energy = -24.556276635540 + Nuclear repulsion energy = 121.254242601428 + + Numeric. integr. density = 31.999992914018 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007545D+01 + MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985576 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.390160D-01 + MO Center= 1.4D-01, -8.9D-02, -3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449771 2 C s 6 0.194595 1 C s + 10 -0.176573 2 C s 30 0.174526 6 C s + 11 0.169434 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.049647D-01 + MO Center= -6.8D-01, -5.4D-01, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558827 1 C s 30 -0.229535 6 C s + 1 -0.184946 1 C s 2 0.175821 1 C s + 12 -0.160981 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.637859D-01 + MO Center= 4.6D-01, 3.2D-01, 4.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.397810 10 C s 30 0.387706 6 C s + 13 -0.207228 2 C py 41 -0.162360 10 C s + 40 0.159198 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.310815D-01 + MO Center= 4.3D-01, 1.7D-02, 9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478189 2 C s 30 -0.312559 6 C s + 45 -0.294701 10 C s 6 -0.169634 1 C s + 27 -0.165191 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.757075D-01 + MO Center= -1.2D-02, -2.9D-01, -5.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.174624 2 C px 3 0.162765 1 C px + 16 -0.160938 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.497543D-01 + MO Center= 4.2D-03, 7.3D-02, 8.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.208707 1 C py 27 0.201034 6 C px + 45 -0.190973 10 C s 43 -0.189874 10 C py + 13 0.187280 2 C py 17 0.151864 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.341366D-01 + MO Center= -6.0D-01, -4.2D-01, 4.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.288752 1 C pz 9 0.221153 1 C pz + 19 -0.159023 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.787359D-01 + MO Center= -6.4D-01, -1.6D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.250812 1 C py 13 -0.225752 2 C py + 43 0.222623 10 C py 8 0.204258 1 C py + 21 0.198845 4 H s 22 0.193825 4 H s + 17 -0.156020 2 C py 27 -0.155334 6 C px + + Vector 13 Occ=2.000000D+00 E=-3.707426D-01 + MO Center= 4.8D-01, -9.1D-02, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.187736 10 C px 36 0.171463 8 H s + 29 -0.162236 6 C pz 27 0.158685 6 C px + 37 0.159280 8 H s 28 0.158261 6 C py + 34 -0.158661 7 H s + + Vector 14 Occ=2.000000D+00 E=-3.505483D-01 + MO Center= 1.4D-01, -2.7D-01, -6.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.226804 9 H s 14 -0.194221 2 C pz + 28 -0.189112 6 C py 18 -0.178246 2 C pz + 5 0.174490 1 C pz 32 -0.155412 6 C py + 9 0.150915 1 C pz 38 0.150951 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.492618D-01 + MO Center= 5.7D-02, 4.4D-01, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.226868 2 C px 42 -0.225832 10 C px + 52 -0.183187 12 H s 46 -0.182007 10 C px + 51 -0.173197 12 H s 3 -0.154572 1 C px + 27 -0.151473 6 C px + + Vector 16 Occ=2.000000D+00 E=-1.576868D-01 + MO Center= 5.8D-01, 3.5D-01, -2.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.454475 10 C pz 33 -0.369291 6 C pz + 44 0.347076 10 C pz 29 -0.243560 6 C pz + 32 -0.214207 6 C py 28 -0.188784 6 C py + 39 0.177759 9 H s 18 0.158878 2 C pz + + Vector 17 Occ=0.000000D+00 E=-4.734308D-02 + MO Center= 7.3D-01, -3.8D-01, -7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.896199 9 H s 33 0.390475 6 C pz + 30 -0.371746 6 C s 38 0.270044 9 H s + 29 0.265088 6 C pz 32 0.195676 6 C py + 45 -0.193948 10 C s 18 0.174027 2 C pz + 48 0.166439 10 C pz 20 0.156996 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.175668D-02 + MO Center= 1.0D-01, 1.8D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.748579 2 C pz 48 -0.479307 10 C pz + 39 0.429509 9 H s 20 0.425211 3 H s + 14 0.391579 2 C pz 15 -0.289054 2 C s + 30 0.285902 6 C s 45 0.277328 10 C s + 44 -0.239403 10 C pz 33 -0.208027 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.326391D-01 + MO Center= -2.8D-01, -2.9D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.542344 1 C s 24 -0.880638 5 H s + 22 -0.862920 4 H s 37 -0.756643 8 H s + 30 0.686334 6 C s 52 -0.620239 12 H s + 20 -0.558302 3 H s 45 0.530922 10 C s + 31 0.486924 6 C px 35 -0.474385 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.648428D-01 + MO Center= 5.5D-03, -8.0D-01, 5.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.023905 5 H s 35 1.000613 7 H s + 8 0.916337 1 C py 37 -0.801665 8 H s + 22 -0.779431 4 H s 32 0.658060 6 C py + 33 -0.501482 6 C pz 15 -0.273925 2 C s + 52 -0.261025 12 H s 4 0.248173 1 C py + + Vector 21 Occ=0.000000D+00 E= 1.706890D-01 + MO Center= -4.5D-01, 3.4D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.954452 4 H s 7 0.883653 1 C px + 50 0.878892 11 H s 52 -0.803845 12 H s + 46 0.713814 10 C px 24 -0.628348 5 H s + 37 -0.486119 8 H s 35 0.372328 7 H s + 15 -0.365645 2 C s 31 0.365998 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.836700D-01 + MO Center= -1.4D-01, -6.9D-01, -9.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.795250 1 C s 20 -1.152411 3 H s + 30 -1.094693 6 C s 35 0.918652 7 H s + 37 0.686701 8 H s 24 -0.582141 5 H s + 15 -0.532230 2 C s 45 -0.504275 10 C s + 50 0.457939 11 H s 22 -0.455414 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.056960D-01 + MO Center= -3.2D-01, -7.4D-01, -7.8D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.408399 6 C s 20 -1.254489 3 H s + 9 -1.075057 1 C pz 15 -0.806131 2 C s + 37 -0.730055 8 H s 35 -0.721087 7 H s + 24 0.707140 5 H s 22 0.646347 4 H s + 45 -0.391391 10 C s 50 0.345700 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.117775D-01 + MO Center= -4.3D-03, 9.1D-01, -2.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.871742 10 C s 52 -1.112678 12 H s + 50 -1.071902 11 H s 30 -0.827609 6 C s + 20 -0.643377 3 H s 9 -0.637163 1 C pz + 22 0.580839 4 H s 37 0.505015 8 H s + 24 0.487671 5 H s 35 0.425456 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.513394D-01 + MO Center= 3.2D-01, 5.9D-02, 2.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.036926 7 H s 15 1.004576 2 C s + 37 -0.994618 8 H s 8 -0.863037 1 C py + 52 0.829750 12 H s 50 -0.787591 11 H s + 22 0.767181 4 H s 32 0.766232 6 C py + 46 -0.670790 10 C px 6 -0.610721 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.593552D-01 + MO Center= -4.1D-01, 6.7D-02, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.687016 2 C s 7 -1.114080 1 C px + 6 -1.094161 1 C s 50 0.987994 11 H s + 30 -0.835728 6 C s 45 -0.791690 10 C s + 46 0.771465 10 C px 31 0.749295 6 C px + 17 -0.476044 2 C py 52 -0.472995 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.682609D-01 + MO Center= 5.4D-01, 1.9D-02, 5.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.524249 2 C px 15 1.943689 2 C s + 30 -1.750142 6 C s 32 -1.399194 6 C py + 46 -1.175667 10 C px 31 1.129254 6 C px + 45 -1.094055 10 C s 47 1.008731 10 C py + 6 0.965591 1 C s 7 0.918860 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.229546D-01 + MO Center= 3.0D-01, 6.6D-01, -1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.880297 2 C py 45 -2.308252 10 C s + 47 2.311793 10 C py 31 -1.564578 6 C px + 30 1.143492 6 C s 15 1.090233 2 C s + 37 0.834846 8 H s 16 -0.801184 2 C px + 18 -0.747826 2 C pz 52 -0.680183 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.464078D-01 + MO Center= -2.7D-01, -4.8D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.548079 1 C py 31 0.495670 6 C px + 27 -0.470308 6 C px 7 -0.457991 1 C px + 21 -0.393362 4 H s 4 -0.374799 1 C py + 3 0.357871 1 C px 23 0.341410 5 H s + 43 0.342122 10 C py 47 -0.271589 10 C py + + + center of mass + -------------- + x = 0.08054435 y = -0.08720632 z = 0.03622574 + + moments of inertia (a.u.) + ------------------ + 190.201907097964 -13.781298489183 -0.835555526532 + -13.781298489183 217.957837207811 36.106062343447 + -0.835555526532 36.106062343447 363.003164478058 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.206397 -1.107223 -1.107223 2.008048 + 1 0 1 0 -0.360930 1.505528 1.505528 -3.371986 + 1 0 0 1 -0.004775 -0.455870 -0.455870 0.906965 + + 2 2 0 0 -19.415866 -73.180684 -73.180684 126.945501 + 2 1 1 0 0.819705 -4.577447 -4.577447 9.974598 + 2 1 0 1 -0.083267 -0.026112 -0.026112 -0.031043 + 2 0 2 0 -21.158021 -64.332574 -64.332574 107.507128 + 2 0 1 1 -0.089369 10.988470 10.988470 -22.066308 + 2 0 0 2 -20.179781 -19.649118 -19.649118 19.118455 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.356623 -1.383485 0.283708 0.001430 -0.002411 -0.006252 + 2 C 0.142123 0.001205 0.069711 0.031268 -0.031810 0.013907 + 3 H -2.840756 -2.240729 -1.505755 0.002467 0.005154 0.007904 + 4 H -3.864589 -0.103019 0.791029 0.005405 -0.007051 -0.001906 + 5 H -2.284424 -2.874582 1.682555 -0.002341 0.005721 -0.006588 + 6 C 2.400384 -1.367209 0.401512 -0.036848 0.023770 0.030846 + 7 H 2.449052 -2.853663 1.797782 0.002352 0.017086 0.011723 + 8 H 4.139105 -0.290301 0.293936 -0.000284 -0.001897 -0.001328 + 9 H 1.127317 -0.629201 -2.488560 -0.021791 0.028544 -0.048171 + 10 C 0.232685 2.499089 -0.567322 0.004662 -0.029507 -0.013319 + 11 H -1.300471 3.727745 -0.111285 0.014970 -0.005267 0.013178 + 12 H 2.071399 3.394163 -0.678392 -0.001291 -0.002330 0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.19142300975159 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 170.8 + Time prior to 1st pass: 170.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.959D+05 #integrals = 8.918D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1910966805 -2.77D+02 4.09D-04 3.53D-04 171.5 + d= 0,ls=0.0,diis 2 -156.1911537244 -5.70D-05 2.35D-04 2.75D-05 171.8 + d= 0,ls=0.0,diis 3 -156.1911438826 9.84D-06 2.09D-04 9.34D-05 172.1 + d= 0,ls=0.0,diis 4 -156.1911566969 -1.28D-05 6.29D-05 7.32D-06 172.4 + d= 0,ls=0.0,diis 5 -156.1911579616 -1.26D-06 1.03D-05 1.97D-07 172.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1911579823 -2.06D-08 4.23D-06 4.69D-08 173.0 + d= 0,ls=0.0,diis 7 -156.1911579889 -6.68D-09 6.29D-06 9.79D-09 173.3 + + + Total DFT energy = -156.191157988947 + One electron energy = -448.234728695673 + Coulomb energy = 195.347477180025 + Exchange-Corr. energy = -24.556169557392 + Nuclear repulsion energy = 121.252263084093 + + Numeric. integr. density = 31.999991294470 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007554D+01 + MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985576 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.390714D-01 + MO Center= 8.8D-02, 7.2D-03, -6.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450139 2 C s 6 0.194747 1 C s + 10 -0.176621 2 C s 45 0.173853 10 C s + 11 0.169472 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.049901D-01 + MO Center= -7.6D-01, -4.0D-01, 6.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558913 1 C s 45 -0.228381 10 C s + 1 -0.184979 1 C s 2 0.175857 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.637673D-01 + MO Center= 5.7D-01, 1.2D-01, 9.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.397608 6 C s 45 -0.388076 10 C s + 13 -0.176405 2 C py 26 0.162184 6 C s + 25 -0.159040 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.310607D-01 + MO Center= 3.0D-01, 2.5D-01, 2.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478471 2 C s 45 -0.312853 10 C s + 30 -0.294868 6 C s 43 -0.192572 10 C py + 6 -0.169631 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.757107D-01 + MO Center= -1.7D-01, -2.3D-02, -8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.178516 10 C px 3 0.166785 1 C px + 12 -0.163457 2 C px 16 -0.161487 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.497646D-01 + MO Center= 1.1D-01, -1.2D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.210577 6 C px 4 0.196913 1 C py + 30 0.190877 6 C s 13 0.188331 2 C py + 43 -0.155526 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.341994D-01 + MO Center= -6.0D-01, -4.1D-01, 4.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.276153 1 C pz 9 0.212662 1 C pz + 19 -0.158824 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.787272D-01 + MO Center= -4.5D-01, -5.1D-01, 2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210523 1 C py 23 -0.199774 5 H s + 24 -0.194627 5 H s 27 -0.185738 6 C px + 43 0.182372 10 C py 8 0.176422 1 C py + 13 -0.176951 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.705680D-01 + MO Center= 2.5D-01, 3.5D-01, -1.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254054 10 C px 28 -0.205492 6 C py + 46 0.198184 10 C px 4 0.182846 1 C py + 51 0.171376 12 H s 49 -0.160125 11 H s + 52 0.159022 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.506645D-01 + MO Center= -9.5D-02, 9.0D-02, -2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.236489 9 H s 5 0.163263 1 C pz + 42 -0.163609 10 C px 3 -0.158854 1 C px + 38 0.156239 9 H s 14 -0.152539 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.494313D-01 + MO Center= 5.4D-01, -3.6D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.192055 8 H s 13 -0.190847 2 C py + 3 0.182954 1 C px 36 0.180719 8 H s + 27 0.178709 6 C px 12 -0.164445 2 C px + 43 0.162013 10 C py + + Vector 16 Occ=2.000000D+00 E=-1.574809D-01 + MO Center= 7.2D-01, 9.3D-02, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.418557 10 C pz 33 0.391824 6 C pz + 44 -0.302890 10 C pz 29 0.286873 6 C pz + 32 0.241513 6 C py 28 0.205985 6 C py + 18 0.177627 2 C pz 39 0.176155 9 H s + + Vector 17 Occ=0.000000D+00 E=-4.756836D-02 + MO Center= 3.5D-01, 2.9D-01, -9.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.896100 9 H s 48 0.413846 10 C pz + 45 -0.370256 10 C s 38 0.270259 9 H s + 44 0.268540 10 C pz 30 -0.193914 6 C s + 18 0.182948 2 C pz 33 0.159857 6 C pz + 20 0.156976 3 H s 15 -0.154605 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.166371D-02 + MO Center= 3.4D-01, -2.4D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.748601 2 C pz 39 0.429732 9 H s + 20 0.424745 3 H s 33 -0.426772 6 C pz + 14 0.385210 2 C pz 15 -0.290070 2 C s + 45 0.287418 10 C s 30 0.276526 6 C s + 32 -0.248050 6 C py 48 -0.236530 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.326409D-01 + MO Center= -3.8D-01, -1.2D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.543562 1 C s 22 -0.877548 4 H s + 24 -0.867317 5 H s 52 -0.754957 12 H s + 45 0.685101 10 C s 37 -0.619765 8 H s + 20 -0.559086 3 H s 30 0.531045 6 C s + 47 0.504977 10 C py 50 -0.474771 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.648484D-01 + MO Center= -6.8D-01, 4.3D-01, 1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.027704 4 H s 50 0.994699 11 H s + 52 -0.805408 12 H s 7 0.782241 1 C px + 46 0.777709 10 C px 24 -0.773556 5 H s + 8 -0.499091 1 C py 47 -0.297862 10 C py + 15 -0.271992 2 C s 31 0.269020 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.707038D-01 + MO Center= 5.5D-02, -5.6D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.950360 5 H s 8 0.923813 1 C py + 35 0.883563 7 H s 37 -0.799848 8 H s + 22 -0.637992 4 H s 32 0.570822 6 C py + 52 -0.480786 12 H s 33 -0.413752 6 C pz + 50 0.377233 11 H s 15 -0.372859 2 C s + + Vector 22 Occ=0.000000D+00 E= 1.836366D-01 + MO Center= -5.6D-01, 4.7D-02, -2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.793843 1 C s 20 -1.157087 3 H s + 45 -1.089417 10 C s 50 0.921265 11 H s + 52 0.683032 12 H s 22 -0.568272 4 H s + 15 -0.533186 2 C s 47 -0.522544 10 C py + 30 -0.505369 6 C s 24 -0.465818 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.058245D-01 + MO Center= -7.2D-01, -8.9D-02, -2.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.394381 10 C s 20 -1.264578 3 H s + 9 -1.107500 1 C pz 15 -0.801929 2 C s + 52 -0.723992 12 H s 22 0.718256 4 H s + 50 -0.714483 11 H s 24 0.657884 5 H s + 18 0.461502 2 C pz 30 -0.355522 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.116606D-01 + MO Center= 8.3D-01, -5.1D-01, 4.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.880404 6 C s 37 -1.118893 8 H s + 35 -1.078044 7 H s 45 -0.853814 10 C s + 20 -0.618771 3 H s 9 -0.609127 1 C pz + 24 0.568134 5 H s 52 0.517568 12 H s + 22 0.474894 4 H s 50 0.437497 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.514491D-01 + MO Center= 2.3D-01, 2.1D-01, 2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.035680 11 H s 46 1.007411 10 C px + 52 -0.996221 12 H s 15 0.986132 2 C s + 37 0.829763 8 H s 7 -0.799353 1 C px + 35 -0.798924 7 H s 24 0.766610 5 H s + 32 -0.672298 6 C py 22 -0.608874 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.592351D-01 + MO Center= -1.4D-01, -4.2D-01, 3.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.694339 2 C s 6 -1.098006 1 C s + 35 0.982739 7 H s 7 -0.844658 1 C px + 8 -0.838111 1 C py 45 -0.838639 10 C s + 30 -0.795361 6 C s 47 0.711806 10 C py + 31 0.701028 6 C px 16 -0.667952 2 C px + + Vector 27 Occ=0.000000D+00 E= 3.682512D-01 + MO Center= 3.7D-01, 3.1D-01, -3.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.945147 2 C s 16 1.894061 2 C px + 45 -1.750696 10 C s 17 1.703206 2 C py + 47 1.704314 10 C py 32 -1.417341 6 C py + 7 1.111265 1 C px 30 -1.093892 6 C s + 6 0.964737 1 C s 35 -0.870319 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.229023D-01 + MO Center= 8.0D-01, -2.2D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.304255 6 C s 31 -2.261962 6 C px + 17 2.171048 2 C py 16 -2.042776 2 C px + 47 1.263583 10 C py 45 -1.145594 10 C s + 15 -1.084447 2 C s 46 0.852892 10 C px + 8 -0.833581 1 C py 52 -0.834870 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.463908D-01 + MO Center= -4.8D-01, -9.5D-02, -2.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.628070 1 C py 4 -0.465656 1 C py + 46 -0.420112 10 C px 23 0.394687 5 H s + 27 -0.362997 6 C px 43 0.356688 10 C py + 21 -0.339663 4 H s 42 0.338527 10 C px + 31 0.314157 6 C px 47 -0.314049 10 C py + + + center of mass + -------------- + x = 0.10325040 y = -0.12752050 z = 0.04833659 + + moments of inertia (a.u.) + ------------------ + 192.138641574161 -16.806088203650 -6.461768423726 + -16.806088203650 222.640386902336 46.337340042917 + -6.461768423726 46.337340042917 356.410414490328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.401060 -1.494069 -1.494069 2.587079 + 1 0 1 0 -0.018197 2.190923 2.190923 -4.400043 + 1 0 0 1 -0.109541 -0.662673 -0.662673 1.215806 + + 2 2 0 0 -19.904361 -72.792303 -72.792303 125.680246 + 2 1 1 0 1.050642 -5.362569 -5.362569 11.775781 + 2 1 0 1 -0.543898 -1.959783 -1.959783 3.375668 + 2 0 2 0 -20.445578 -62.774140 -62.774140 105.102701 + 2 0 1 1 0.387472 14.380530 14.380530 -28.373588 + 2 0 0 2 -20.527735 -21.837607 -21.837607 23.147479 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.333519 -1.424519 0.296297 0.000327 -0.000464 -0.006873 + 2 C 0.199642 -0.101053 0.100170 -0.011438 0.044212 -0.008591 + 3 H -2.859728 -2.207124 -1.515351 0.003603 0.003116 0.008500 + 4 H -3.820680 -0.142040 0.869639 0.004883 -0.007117 -0.002779 + 5 H -2.258513 -2.959332 1.641606 -0.002232 0.006485 -0.005927 + 6 C 2.400734 -1.352218 0.596159 -0.018005 0.010383 -0.025062 + 7 H 2.431514 -2.895734 1.893352 0.000895 0.020001 0.005441 + 8 H 4.153973 -0.306055 0.435688 -0.002613 -0.000080 -0.000728 + 9 H 0.859165 -0.151709 -2.633077 0.022363 -0.049738 -0.024716 + 10 C 0.267518 2.421779 -0.743248 -0.008412 -0.026624 0.045611 + 11 H -1.234782 3.682815 -0.181401 0.011933 -0.000207 0.016981 + 12 H 2.109878 3.315203 -0.790914 -0.001303 0.000033 -0.001857 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.19115798894660 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 174.0 + Time prior to 1st pass: 174.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.956D+05 #integrals = 8.922D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2521333244 -2.78D+02 7.65D-04 8.66D-04 174.5 + d= 0,ls=0.0,diis 2 -156.2523225388 -1.89D-04 2.05D-04 3.35D-05 174.8 + d= 0,ls=0.0,diis 3 -156.2523174036 5.14D-06 1.49D-04 7.90D-05 175.1 + d= 0,ls=0.0,diis 4 -156.2523277167 -1.03D-05 3.15D-05 1.41D-06 175.4 + d= 0,ls=0.0,diis 5 -156.2523279314 -2.15D-07 7.56D-06 1.93D-07 175.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2523279555 -2.41D-08 2.19D-06 8.70D-09 176.0 + d= 0,ls=0.0,diis 7 -156.2523279567 -1.21D-09 1.63D-06 1.45D-09 176.3 + + + Total DFT energy = -156.252327956742 + One electron energy = -448.394090370565 + Coulomb energy = 195.435055754782 + Exchange-Corr. energy = -24.570685614909 + Nuclear repulsion energy = 121.277392273950 + + Numeric. integr. density = 32.000024480673 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007777D+01 + MO Center= 1.3D+00, -7.1D-01, 4.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985496 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.308622D-01 + MO Center= 1.0D-01, 4.8D-02, -6.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.394595 2 C s 45 0.234619 10 C s + 6 0.188713 1 C s 10 -0.170220 2 C s + 11 0.167618 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.009492D-01 + MO Center= -7.4D-01, -3.1D-01, 3.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.552748 1 C s 45 -0.306477 10 C s + 1 -0.182089 1 C s 2 0.172537 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.688190D-01 + MO Center= 6.1D-01, -4.6D-02, 1.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416445 6 C s 45 -0.362483 10 C s + 26 0.174719 6 C s 25 -0.169034 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.282261D-01 + MO Center= 2.8D-01, 2.9D-01, 3.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459016 2 C s 45 -0.289048 10 C s + 30 -0.262177 6 C s 43 -0.218854 10 C py + 6 -0.173249 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.722982D-01 + MO Center= -1.1D-01, 1.7D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.185657 10 C px 3 -0.157959 1 C px + 49 -0.155389 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.501530D-01 + MO Center= 3.1D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.224640 6 C px 30 0.198382 6 C s + 4 0.178713 1 C py 42 -0.165834 10 C px + 13 0.157656 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.292249D-01 + MO Center= -4.8D-01, -4.2D-01, 7.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.230527 1 C pz 9 0.176503 1 C pz + 28 0.176233 6 C py 21 0.163438 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.874408D-01 + MO Center= -1.5D-01, -3.4D-01, -1.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.234410 1 C pz 9 0.189689 1 C pz + 28 -0.189323 6 C py 19 -0.164260 3 H s + 20 -0.151944 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.732283D-01 + MO Center= -4.1D-01, -2.1D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276437 1 C py 8 0.222552 1 C py + 23 -0.199508 5 H s 42 0.196411 10 C px + 24 -0.187278 5 H s 21 0.150079 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.493545D-01 + MO Center= 3.2D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.262077 1 C px 12 -0.248167 2 C px + 27 0.214395 6 C px 7 0.204294 1 C px + 37 0.196563 8 H s 36 0.173844 8 H s + 16 -0.169198 2 C px 52 0.150655 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.333586D-01 + MO Center= 1.3D-01, 1.6D-01, -1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.243659 2 C py 44 0.211198 10 C pz + 39 -0.206925 9 H s 48 0.184777 10 C pz + 17 0.177126 2 C py 29 0.176324 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.922220D-01 + MO Center= 6.9D-01, -1.4D-01, -7.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.336425 6 C pz 18 0.295287 2 C pz + 29 0.282294 6 C pz 48 -0.277130 10 C pz + 39 0.248227 9 H s 14 0.241381 2 C pz + 32 0.233639 6 C py 44 -0.228321 10 C pz + 28 0.206585 6 C py + + Vector 17 Occ=0.000000D+00 E= 9.137214D-03 + MO Center= 1.7D-01, 5.5D-01, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.031649 9 H s 45 -0.652180 10 C s + 48 0.545657 10 C pz 44 0.284227 10 C pz + 50 0.271510 11 H s 38 0.229407 9 H s + 20 0.211176 3 H s 6 -0.204337 1 C s + 15 -0.159895 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.972707D-02 + MO Center= 4.4D-01, -3.3D-01, 5.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.678599 2 C pz 33 -0.503671 6 C pz + 20 0.395770 3 H s 14 0.362328 2 C pz + 32 -0.306819 6 C py 45 0.296173 10 C s + 39 0.262480 9 H s 30 0.256785 6 C s + 29 -0.248915 6 C pz 50 -0.242154 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.334489D-01 + MO Center= -1.6D-02, -3.2D-02, 1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.403829 1 C s 52 -0.936330 12 H s + 24 -0.878890 5 H s 45 0.737285 10 C s + 22 -0.682796 4 H s 37 -0.656282 8 H s + 30 0.560030 6 C s 20 -0.494535 3 H s + 47 0.494817 10 C py 31 0.463488 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.632972D-01 + MO Center= -4.2D-01, 8.3D-01, -3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.203090 11 H s 22 0.889067 4 H s + 46 0.878170 10 C px 52 -0.831701 12 H s + 7 0.710470 1 C px 48 -0.376204 10 C pz + 47 -0.372449 10 C py 37 -0.351550 8 H s + 24 -0.337705 5 H s 39 -0.328254 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.722913D-01 + MO Center= -1.9D-01, -7.7D-01, 5.6D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.050787 5 H s 8 0.969985 1 C py + 35 0.904660 7 H s 22 -0.872683 4 H s + 37 -0.735573 8 H s 32 0.593791 6 C py + 33 -0.391786 6 C pz 52 -0.270905 12 H s + 4 0.261643 1 C py 47 0.253690 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.823392D-01 + MO Center= -6.8D-01, 2.9D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.731686 1 C s 45 -1.240283 10 C s + 50 1.057626 11 H s 20 -1.021676 3 H s + 52 0.730270 12 H s 22 -0.710734 4 H s + 24 -0.572305 5 H s 47 -0.543142 10 C py + 17 0.305315 2 C py 48 -0.306810 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.048421D-01 + MO Center= 8.1D-01, -1.0D-01, 1.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.538997 6 C s 45 -1.355020 10 C s + 37 -1.029698 8 H s 35 -0.962880 7 H s + 52 0.798249 12 H s 20 0.752549 3 H s + 15 0.653974 2 C s 6 -0.588184 1 C s + 50 0.575751 11 H s 9 0.526628 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.107374D-01 + MO Center= -6.9D-01, -8.5D-01, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.319497 3 H s 9 1.193329 1 C pz + 30 -1.161544 6 C s 22 -0.846946 4 H s + 24 -0.810335 5 H s 37 0.640091 8 H s + 35 0.580833 7 H s 15 0.502765 2 C s + 18 -0.324293 2 C pz 5 0.307028 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.453386D-01 + MO Center= 2.6D-01, -1.8D-01, 3.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.985091 7 H s 24 0.921972 5 H s + 52 -0.898769 12 H s 46 0.869334 10 C px + 50 0.833497 11 H s 37 0.812044 8 H s + 7 -0.713999 1 C px 22 -0.695630 4 H s + 32 -0.639929 6 C py 6 -0.591284 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.631459D-01 + MO Center= -3.4D-01, -2.6D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.910672 2 C s 6 -1.173057 1 C s + 7 -0.976121 1 C px 45 -0.904110 10 C s + 47 0.862646 10 C py 30 -0.792981 6 C s + 8 -0.789034 1 C py 16 -0.746960 2 C px + 35 0.699547 7 H s 31 0.556290 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.607503D-01 + MO Center= 3.3D-01, 2.3D-01, -4.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.924315 2 C py 45 -1.771918 10 C s + 47 1.664978 10 C py 16 1.610292 2 C px + 15 1.369783 2 C s 32 -1.345733 6 C py + 7 1.175724 1 C px 6 1.055870 1 C s + 37 1.017151 8 H s 35 -0.971552 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.316241D-01 + MO Center= 9.7D-01, -4.7D-01, 2.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.749506 6 C s 31 -2.450344 6 C px + 16 -2.433776 2 C px 15 -1.902635 2 C s + 17 1.788369 2 C py 32 1.048177 6 C py + 46 0.880307 10 C px 18 -0.865575 2 C pz + 8 -0.856909 1 C py 47 0.826682 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.448565D-01 + MO Center= -5.1D-01, 4.6D-02, -8.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.593577 1 C py 46 -0.518101 10 C px + 4 -0.463340 1 C py 42 0.414846 10 C px + 23 0.387826 5 H s 47 -0.357257 10 C py + 9 -0.345617 1 C pz 43 0.334143 10 C py + 27 -0.309096 6 C px 21 -0.292515 4 H s + + + center of mass + -------------- + x = 0.12135782 y = -0.16534443 z = 0.06455128 + + moments of inertia (a.u.) + ------------------ + 194.318379391371 -19.622268055164 -11.218967733778 + -19.622268055164 228.293272441568 55.400900009599 + -11.218967733778 55.400900009599 348.430587169337 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.301708 -1.675273 -1.675273 3.048839 + 1 0 1 0 0.142687 2.753642 2.753642 -5.364596 + 1 0 0 1 -0.052619 -0.840959 -0.840959 1.629299 + + 2 2 0 0 -19.681685 -71.989961 -71.989961 124.298236 + 2 1 1 0 0.779858 -6.285200 -6.285200 13.350259 + 2 1 0 1 -0.364067 -3.385573 -3.385573 6.407079 + 2 0 2 0 -19.591406 -61.015139 -61.015139 102.438872 + 2 0 1 1 0.164526 17.218221 17.218221 -34.271916 + 2 0 0 2 -21.017425 -24.507015 -24.507015 27.996605 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.307203 -1.465834 0.311036 -0.001936 -0.001699 -0.007267 + 2 C 0.233590 -0.164770 0.165951 -0.012807 0.038652 -0.054691 + 3 H -2.877921 -2.169946 -1.526349 0.002034 0.001834 0.009008 + 4 H -3.773035 -0.187439 0.956804 0.005244 -0.006013 -0.002872 + 5 H -2.229855 -3.053191 1.595101 -0.001139 0.006946 -0.005019 + 6 C 2.396674 -1.335173 0.762789 -0.005129 -0.001343 -0.025238 + 7 H 2.411165 -2.935490 1.991148 -0.000653 0.019360 0.005057 + 8 H 4.169433 -0.321206 0.594197 -0.002466 0.000205 -0.000352 + 9 H 0.599266 0.341083 -2.792387 0.025827 -0.084072 -0.003878 + 10 C 0.303666 2.316855 -0.907700 -0.017544 0.017669 0.063368 + 11 H -1.160166 3.630276 -0.264175 0.009337 0.006121 0.024641 + 12 H 2.149587 3.224847 -0.917497 -0.000768 0.002340 -0.002756 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.25232795674208 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 177.0 + Time prior to 1st pass: 177.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.896D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3189513252 -2.77D+02 7.00D-04 9.67D-04 177.7 + d= 0,ls=0.0,diis 2 -156.3191443403 -1.93D-04 1.41D-04 2.09D-05 178.0 + d= 0,ls=0.0,diis 3 -156.3191443959 -5.56D-08 8.10D-05 2.68D-05 178.3 + d= 0,ls=0.0,diis 4 -156.3191475719 -3.18D-06 2.81D-05 1.72D-06 178.6 + d= 0,ls=0.0,diis 5 -156.3191477934 -2.22D-07 7.19D-06 2.50D-07 178.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3191478251 -3.17D-08 1.61D-06 4.11D-09 179.2 + d= 0,ls=0.0,diis 7 -156.3191478258 -7.06D-10 6.88D-07 2.85D-10 179.5 + + + Total DFT energy = -156.319147825815 + One electron energy = -447.911548467561 + Coulomb energy = 195.218318598216 + Exchange-Corr. energy = -24.597784128702 + Nuclear repulsion energy = 120.971866172233 + + Numeric. integr. density = 31.999983314078 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008803D+01 + MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985400 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.208790D-01 + MO Center= 1.1D-01, -1.7D-03, -3.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.354003 2 C s 45 0.257496 10 C s + 6 0.201286 1 C s 11 0.169380 2 C s + 30 0.168196 6 C s 10 -0.165973 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.971367D-01 + MO Center= -6.8D-01, -2.5D-01, -1.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542457 1 C s 45 -0.353489 10 C s + 1 -0.177134 1 C s 2 0.167281 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.741652D-01 + MO Center= 6.0D-01, -1.2D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.420624 6 C s 45 -0.353520 10 C s + 26 0.177356 6 C s 25 -0.170009 6 C s + 6 -0.152239 1 C s + + Vector 8 Occ=2.000000D+00 E=-5.208184D-01 + MO Center= 3.4D-01, 5.9D-02, 8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464495 2 C s 45 -0.257024 10 C s + 30 -0.255232 6 C s 43 -0.192379 10 C py + 6 -0.179941 1 C s 27 -0.154466 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.647521D-01 + MO Center= -3.8D-02, 2.6D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.184495 10 C py 49 0.170269 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.490487D-01 + MO Center= 3.2D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.203302 6 C px 42 -0.191583 10 C px + 4 0.186212 1 C py 12 -0.183356 2 C px + 30 0.177265 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.328455D-01 + MO Center= -8.6D-02, -3.2D-01, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.212983 6 C py 44 0.161542 10 C pz + 21 0.160326 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.942348D-01 + MO Center= -6.5D-01, -3.0D-01, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295508 1 C pz 9 0.235507 1 C pz + 19 -0.204803 3 H s 20 -0.186905 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.710224D-01 + MO Center= -4.0D-01, -4.1D-01, 2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.251971 1 C py 8 0.205119 1 C py + 23 -0.205428 5 H s 24 -0.192757 5 H s + 27 -0.168131 6 C px 42 0.165777 10 C px + 21 0.151246 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.491213D-01 + MO Center= 1.4D-01, 1.1D-01, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.261933 2 C px 3 0.256752 1 C px + 7 0.199600 1 C px 42 0.198561 10 C px + 27 0.195608 6 C px 52 0.187170 12 H s + 16 -0.168134 2 C px 46 0.163738 10 C px + 51 0.163617 12 H s 37 0.158397 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.282762D-01 + MO Center= 2.9D-01, 1.8D-01, -1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.267781 2 C py 44 0.236249 10 C pz + 17 0.198757 2 C py 48 0.197812 10 C pz + 39 -0.177224 9 H s 29 0.166805 6 C pz + 43 -0.161766 10 C py 35 0.160391 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.222037D-01 + MO Center= 6.5D-01, -2.9D-01, 8.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.313430 2 C pz 33 0.314887 6 C pz + 14 0.284241 2 C pz 29 0.280395 6 C pz + 32 0.221503 6 C py 28 0.206481 6 C py + 39 0.198457 9 H s 44 -0.164659 10 C pz + 48 -0.165312 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.129458D-02 + MO Center= 4.8D-01, -4.0D-01, 1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.627873 2 C pz 33 -0.524508 6 C pz + 20 0.395176 3 H s 14 0.352931 2 C pz + 39 0.342123 9 H s 32 -0.334051 6 C py + 29 -0.263575 6 C pz 17 0.224289 2 C py + 50 -0.194265 11 H s 22 -0.176687 4 H s + + Vector 18 Occ=0.000000D+00 E= 8.084752D-02 + MO Center= -7.2D-02, 6.5D-01, -9.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.135351 9 H s 45 -1.095999 10 C s + 48 0.603427 10 C pz 50 0.568940 11 H s + 6 -0.508350 1 C s 20 0.365772 3 H s + 22 0.365824 4 H s 30 -0.286863 6 C s + 7 0.272609 1 C px 44 0.234868 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.373827D-01 + MO Center= 2.7D-01, -1.2D-01, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.210323 1 C s 52 -0.997587 12 H s + 24 -0.976927 5 H s 37 -0.677431 8 H s + 30 0.590106 6 C s 46 0.540488 10 C px + 31 0.482750 6 C px 35 -0.472068 7 H s + 45 0.450217 10 C s 22 -0.398257 4 H s + + Vector 20 Occ=0.000000D+00 E= 1.699892D-01 + MO Center= 3.8D-01, 1.8D-01, 1.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.864008 11 H s 35 0.826962 7 H s + 52 -0.801076 12 H s 37 -0.726972 8 H s + 46 0.701969 10 C px 7 0.537660 1 C px + 24 0.504965 5 H s 48 -0.507412 10 C pz + 32 0.483030 6 C py 39 -0.424036 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.721988D-01 + MO Center= -9.3D-01, -3.0D-01, 2.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.358776 4 H s 6 -0.856037 1 C s + 8 -0.859099 1 C py 24 -0.724745 5 H s + 35 -0.571731 7 H s 39 -0.507209 9 H s + 37 0.447130 8 H s 47 -0.446317 10 C py + 7 0.434568 1 C px 50 0.429973 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.838695D-01 + MO Center= -6.1D-01, 3.0D-01, -2.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.562116 1 C s 50 1.217826 11 H s + 45 -1.070689 10 C s 20 -1.028306 3 H s + 47 -0.660069 10 C py 24 -0.636066 5 H s + 52 0.549192 12 H s 22 -0.413106 4 H s + 48 -0.413190 10 C pz 30 -0.401038 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.020264D-01 + MO Center= 1.2D+00, -1.1D-01, 4.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.813124 6 C s 45 -1.257522 10 C s + 37 -1.151568 8 H s 35 -1.063121 7 H s + 52 0.830899 12 H s 6 -0.565859 1 C s + 50 0.548892 11 H s 31 0.355653 6 C px + 15 0.347576 2 C s 17 0.346583 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.098721D-01 + MO Center= -1.2D+00, -6.6D-01, -2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.457704 3 H s 9 1.270780 1 C pz + 22 -0.924392 4 H s 24 -0.700574 5 H s + 15 0.570912 2 C s 45 -0.489360 10 C s + 30 -0.457180 6 C s 50 0.429362 11 H s + 39 -0.379404 9 H s 18 -0.372962 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.399594D-01 + MO Center= 1.7D-01, -2.7D-01, 3.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.030684 5 H s 35 -0.946649 7 H s + 52 -0.890097 12 H s 46 0.830245 10 C px + 50 0.765014 11 H s 37 0.727392 8 H s + 22 -0.703397 4 H s 7 -0.644692 1 C px + 8 0.613785 1 C py 6 -0.560689 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.634674D-01 + MO Center= -3.5D-01, -1.6D-01, 5.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.948772 2 C s 6 -1.138917 1 C s + 7 -1.007696 1 C px 45 -1.002936 10 C s + 47 0.957584 10 C py 30 -0.763064 6 C s + 8 -0.719391 1 C py 16 -0.714669 2 C px + 35 0.493420 7 H s 31 0.474806 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.521575D-01 + MO Center= 3.3D-01, 8.6D-02, -2.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.894164 2 C py 45 -1.643945 10 C s + 16 1.491830 2 C px 47 1.476861 10 C py + 32 -1.293721 6 C py 7 1.207897 1 C px + 6 1.123626 1 C s 37 1.095274 8 H s + 35 -1.051349 7 H s 15 0.863044 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.365618D-01 + MO Center= 1.0D+00, -5.4D-01, 3.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.890304 6 C s 16 -2.548378 2 C px + 31 -2.494031 6 C px 15 -2.209442 2 C s + 17 1.558682 2 C py 32 1.132643 6 C py + 18 -1.011457 2 C pz 8 -0.859325 1 C py + 46 0.862103 10 C px 33 -0.847393 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.458545D-01 + MO Center= -5.2D-01, 1.1D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.600180 1 C py 46 -0.556386 10 C px + 4 -0.465428 1 C py 42 0.453271 10 C px + 47 -0.411294 10 C py 9 -0.379494 1 C pz + 23 0.376899 5 H s 15 -0.360455 2 C s + 51 0.320160 12 H s 43 0.300297 10 C py + + + center of mass + -------------- + x = 0.13902896 y = -0.19954813 z = 0.07558800 + + moments of inertia (a.u.) + ------------------ + 199.716266692582 -21.835798855120 -16.156868821885 + -21.835798855120 235.411164024090 64.070856225317 + -16.156868821885 64.070856225317 342.944134872247 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.212579 -1.856026 -1.856026 3.499473 + 1 0 1 0 0.090854 3.163842 3.163842 -6.236830 + 1 0 0 1 -0.045647 -0.978197 -0.978197 1.910747 + + 2 2 0 0 -19.395135 -71.284513 -71.284513 123.173891 + 2 1 1 0 0.592021 -6.940124 -6.940124 14.472269 + 2 1 0 1 -0.190681 -4.892508 -4.892508 9.594335 + 2 0 2 0 -19.499072 -60.322809 -60.322809 101.146545 + 2 0 1 1 -0.059143 20.002275 20.002275 -40.063694 + 2 0 0 2 -20.808854 -27.152568 -27.152568 33.496282 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.280090 -1.510762 0.324361 -0.002183 -0.001879 -0.005889 + 2 C 0.265917 -0.220765 0.192285 -0.007769 0.021718 -0.048953 + 3 H -2.898513 -2.130164 -1.536231 0.001034 0.000863 0.007284 + 4 H -3.720079 -0.237255 1.051016 0.004289 -0.004578 -0.002443 + 5 H -2.198043 -3.153899 1.544331 -0.000613 0.005905 -0.003609 + 6 C 2.398123 -1.322695 0.929627 -0.004332 -0.002078 -0.017821 + 7 H 2.388332 -2.976058 2.098868 -0.001501 0.015309 0.003951 + 8 H 4.186648 -0.336847 0.767022 -0.001910 -0.000059 -0.000393 + 9 H 0.329032 0.829133 -2.943793 0.019455 -0.073508 -0.007068 + 10 C 0.332904 2.230854 -1.057909 -0.012772 0.028433 0.054781 + 11 H -1.081056 3.579743 -0.344730 0.006744 0.007582 0.023210 + 12 H 2.192027 3.128728 -1.055929 -0.000442 0.002292 -0.003049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.31914782581481 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 180.1 + Time prior to 1st pass: 180.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.933D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3602892247 -2.77D+02 3.11D-04 2.30D-04 180.8 + d= 0,ls=0.0,diis 2 -156.3603289405 -3.97D-05 7.10D-05 5.74D-06 181.1 + d= 0,ls=0.0,diis 3 -156.3603286564 2.84D-07 4.46D-05 8.93D-06 181.4 + d= 0,ls=0.0,diis 4 -156.3603297522 -1.10D-06 1.27D-05 4.26D-07 181.7 + d= 0,ls=0.0,diis 5 -156.3603298067 -5.45D-08 3.20D-06 4.90D-08 182.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3603298129 -6.22D-09 5.59D-07 4.46D-10 182.2 + d= 0,ls=0.0,diis 7 -156.3603298130 -7.26D-11 2.39D-07 4.47D-11 182.5 + + + Total DFT energy = -156.360329813001 + One electron energy = -446.597530869042 + Coulomb energy = 194.577589814093 + Exchange-Corr. energy = -24.610084316344 + Nuclear repulsion energy = 120.269695558292 + + Numeric. integr. density = 32.000012203339 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009567D+01 + MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985257 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.105258D-01 + MO Center= 1.2D-01, -7.3D-02, 1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333897 2 C s 45 0.256807 10 C s + 6 0.220823 1 C s 30 0.188106 6 C s + 11 0.171089 2 C s 10 -0.163241 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.933942D-01 + MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511643 1 C s 45 -0.411808 10 C s + 1 -0.166609 1 C s 2 0.157162 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.773691D-01 + MO Center= 5.1D-01, -1.8D-01, 1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.417947 6 C s 45 -0.332464 10 C s + 6 -0.218901 1 C s 26 0.176107 6 C s + 25 -0.167624 6 C s 12 0.154347 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.182795D-01 + MO Center= 4.2D-01, -2.0D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468602 2 C s 30 -0.269253 6 C s + 45 -0.217346 10 C s 6 -0.183180 1 C s + 27 -0.176772 6 C px 43 -0.154765 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.528182D-01 + MO Center= 1.5D-01, 8.3D-02, 3.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.197136 10 C py 49 0.163141 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.464926D-01 + MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.204345 2 C px 42 0.197526 10 C px + 4 -0.173643 1 C py 27 -0.171074 6 C px + + Vector 11 Occ=2.000000D+00 E=-4.387928D-01 + MO Center= -1.4D-01, 2.3D-02, -1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.227343 10 C pz 28 0.158272 6 C py + 38 -0.158884 9 H s 48 0.158775 10 C pz + 13 0.153654 2 C py 4 0.150090 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.926913D-01 + MO Center= -8.8D-01, -1.6D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295475 1 C pz 9 0.234589 1 C pz + 19 -0.203434 3 H s 20 -0.185928 3 H s + 44 -0.158011 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.694932D-01 + MO Center= -3.8D-01, -5.2D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231569 1 C py 23 -0.207434 5 H s + 24 -0.195749 5 H s 8 0.188897 1 C py + 27 -0.177659 6 C px 42 0.154910 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.526926D-01 + MO Center= 1.2D-01, 4.5D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.255695 10 C px 12 0.251780 2 C px + 3 -0.215715 1 C px 46 -0.214482 10 C px + 52 -0.191442 12 H s 51 -0.183265 12 H s + 27 -0.174086 6 C px 7 -0.167885 1 C px + 16 0.156441 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.331403D-01 + MO Center= 3.9D-01, -1.4D-01, 9.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.263942 2 C py 43 -0.202762 10 C py + 44 0.200465 10 C pz 17 0.187608 2 C py + 35 0.179241 7 H s 28 -0.162167 6 C py + 34 0.162292 7 H s 48 0.157551 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.374911D-01 + MO Center= 6.2D-01, -3.7D-01, 2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.315977 6 C pz 18 0.292825 2 C pz + 29 0.287830 6 C pz 14 0.284324 2 C pz + 32 0.204960 6 C py 28 0.194261 6 C py + + Vector 17 Occ=0.000000D+00 E= 4.026469D-02 + MO Center= 5.2D-01, -3.8D-01, 2.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.572597 2 C pz 33 -0.533247 6 C pz + 32 -0.346256 6 C py 14 0.336269 2 C pz + 20 0.327247 3 H s 29 -0.281017 6 C pz + 17 0.274149 2 C py 39 0.259862 9 H s + 50 -0.234058 11 H s 22 -0.226835 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.148431D-01 + MO Center= -2.9D-01, 2.5D-01, -4.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.299903 10 C s 6 1.123349 1 C s + 39 -0.865378 9 H s 50 -0.669209 11 H s + 20 -0.643876 3 H s 22 -0.626884 4 H s + 30 0.560266 6 C s 52 -0.534289 12 H s + 24 -0.508008 5 H s 37 -0.439172 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.487987D-01 + MO Center= 2.2D-01, 1.2D-01, -1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.922289 12 H s 24 0.915073 5 H s + 46 -0.768238 10 C px 39 -0.741136 9 H s + 37 0.570039 8 H s 50 -0.502155 11 H s + 30 -0.456709 6 C s 31 -0.443285 6 C px + 8 0.434922 1 C py 35 0.430097 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.695522D-01 + MO Center= 4.7D-01, -5.5D-01, 4.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.017353 7 H s 37 -0.902702 8 H s + 24 0.735979 5 H s 8 0.685081 1 C py + 32 0.660572 6 C py 22 -0.510588 4 H s + 52 -0.497448 12 H s 31 0.394745 6 C px + 6 0.374737 1 C s 46 0.374474 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.810299D-01 + MO Center= -8.3D-01, 8.1D-02, -2.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.721808 1 C s 45 -1.268664 10 C s + 22 -1.195580 4 H s 39 0.845956 9 H s + 20 -0.791223 3 H s 52 0.771809 12 H s + 7 -0.498348 1 C px 24 -0.454724 5 H s + 48 0.396950 10 C pz 46 -0.250229 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.892546D-01 + MO Center= -4.4D-01, 3.8D-01, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.256693 11 H s 20 -0.790970 3 H s + 39 -0.760757 9 H s 48 -0.737049 10 C pz + 6 0.733012 1 C s 47 -0.726353 10 C py + 30 -0.617842 6 C s 24 -0.551516 5 H s + 8 -0.504503 1 C py 22 0.451328 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.987045D-01 + MO Center= 1.1D+00, -1.8D-01, 4.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.769443 6 C s 45 -1.097523 10 C s + 37 -1.078396 8 H s 35 -1.033926 7 H s + 52 0.784121 12 H s 6 -0.585681 1 C s + 50 0.571438 11 H s 24 0.453267 5 H s + 16 -0.361210 2 C px 48 -0.348421 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.088435D-01 + MO Center= -1.1D+00, -2.5D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.360601 3 H s 9 1.122969 1 C pz + 22 -0.941291 4 H s 50 0.721158 11 H s + 39 -0.710712 9 H s 48 -0.582019 10 C pz + 15 0.417981 2 C s 24 -0.400625 5 H s + 45 -0.382521 10 C s 47 -0.300216 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.361015D-01 + MO Center= 1.7D-01, -2.6D-01, 3.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.101005 5 H s 52 -0.963720 12 H s + 35 -0.848556 7 H s 46 0.826701 10 C px + 37 0.699306 8 H s 50 0.674090 11 H s + 8 0.647542 1 C py 22 -0.628959 4 H s + 45 0.573666 10 C s 7 -0.568676 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.583578D-01 + MO Center= -2.8D-01, -5.2D-02, -6.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.921839 2 C s 45 -1.114622 10 C s + 6 -1.064132 1 C s 47 1.005122 10 C py + 7 -0.965764 1 C px 30 -0.761779 6 C s + 8 -0.643607 1 C py 16 -0.624827 2 C px + 31 0.378421 6 C px 48 -0.360035 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.470374D-01 + MO Center= 2.9D-01, -6.3D-02, 5.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.849423 2 C py 45 -1.405727 10 C s + 16 1.395860 2 C px 7 1.264254 1 C px + 47 1.263452 10 C py 32 -1.229924 6 C py + 6 1.150519 1 C s 37 1.121466 8 H s + 35 -1.103882 7 H s 18 -0.755651 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.392758D-01 + MO Center= 1.0D+00, -5.7D-01, 4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.902735 6 C s 16 -2.555572 2 C px + 31 -2.456058 6 C px 15 -2.311451 2 C s + 17 1.374985 2 C py 18 -1.185911 2 C pz + 32 1.136793 6 C py 33 -1.060706 6 C pz + 8 -0.850245 1 C py 46 0.838297 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.472814D-01 + MO Center= -4.7D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.606265 1 C py 46 -0.606568 10 C px + 42 0.474032 10 C px 4 -0.466214 1 C py + 47 -0.379945 10 C py 9 -0.376654 1 C pz + 15 -0.366166 2 C s 23 0.365698 5 H s + 51 0.349611 12 H s 5 0.273535 1 C pz + + + center of mass + -------------- + x = 0.15697235 y = -0.23035760 z = 0.08546929 + + moments of inertia (a.u.) + ------------------ + 208.193482168893 -23.773651397605 -21.315677267920 + -23.773651397605 243.543916957997 72.260293509950 + -21.315677267920 72.260293509950 339.815333494551 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170400 -2.063725 -2.063725 3.957050 + 1 0 1 0 0.068287 3.545397 3.545397 -7.022506 + 1 0 0 1 -0.068962 -1.115847 -1.115847 2.162732 + + 2 2 0 0 -19.226496 -70.720503 -70.720503 122.214511 + 2 1 1 0 0.471135 -7.412808 -7.412808 15.296750 + 2 1 0 1 0.009216 -6.474062 -6.474062 12.957340 + 2 0 2 0 -19.501996 -60.375874 -60.375874 101.249752 + 2 0 1 1 -0.405630 22.643505 22.643505 -45.692640 + 2 0 0 2 -20.472082 -30.042919 -30.042919 39.613756 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252723 -1.559320 0.335683 -0.001583 -0.001331 -0.003025 + 2 C 0.301483 -0.277929 0.187757 -0.003858 0.008802 -0.024798 + 3 H -2.921417 -2.088541 -1.544510 0.000668 0.000339 0.004279 + 4 H -3.662398 -0.291045 1.150503 0.002437 -0.002601 -0.001520 + 5 H -2.163720 -3.259177 1.489981 -0.000436 0.003381 -0.001817 + 6 C 2.399285 -1.311605 1.100298 -0.003157 -0.000895 -0.009874 + 7 H 2.362567 -3.015844 2.215298 -0.001134 0.008250 0.001962 + 8 H 4.204776 -0.353587 0.950884 -0.001171 -0.000098 -0.000243 + 9 H 0.048300 1.304117 -3.109738 0.010108 -0.035378 -0.001279 + 10 C 0.360324 2.168351 -1.184975 -0.005592 0.014821 0.025006 + 11 H -0.999470 3.535412 -0.417471 0.004450 0.003874 0.013451 + 12 H 2.238194 3.029182 -1.204791 -0.000732 0.000838 -0.002142 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36032981300110 + neb: sum0,sum0_old= 5.0742509305371032E-002 6.4262522504241873E-002 1 T 0.10000000000000002 + + neb: Path Energy # 3 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36037774774150 + neb: 3 -156.31937303588433 + neb: 4 -156.25271662966199 + neb: 5 -156.19142300975159 + neb: 6 -156.19115798894660 + neb: 7 -156.25232795674208 + neb: 8 -156.31914782581481 + neb: 9 -156.36032981300110 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36037774774150 +C -1.285611 -0.659130 0.126693 +C 0.018932 0.102800 0.023933 +H -1.466822 -1.245212 -0.777340 +H -2.125541 0.018407 0.267807 +H -1.261501 -1.358152 0.965505 +C 1.246513 -0.728156 -0.059743 +H 1.333087 -1.429924 0.780356 +H 2.159370 -0.129564 -0.117721 +H 1.035064 -1.108856 -1.100330 +C 0.075471 1.427446 -0.058362 +H -0.799097 2.043957 0.072607 +H 1.025262 1.944535 -0.139854 + 12 + energy= -156.31937303588433 +C -1.271587 -0.684021 0.136228 +C 0.032210 0.076079 0.043548 +H -1.479002 -1.224263 -0.785224 +H -2.097746 -0.007371 0.321371 +H -1.242905 -1.416762 0.939334 +C 1.248728 -0.724851 0.016303 +H 1.318509 -1.458319 0.833858 +H 2.169097 -0.137464 -0.020219 +H 0.895433 -0.846517 -1.168290 +C 0.092231 1.390647 -0.139450 +H -0.760292 2.019347 0.024163 +H 1.050449 1.891647 -0.218071 + 12 + energy= -156.25271662966199 +C -1.258776 -0.708474 0.143969 +C 0.049820 0.044009 0.048324 +H -1.491272 -1.204332 -0.791698 +H -2.070679 -0.031891 0.371948 +H -1.225274 -1.471356 0.914074 +C 1.257376 -0.722226 0.108490 +H 1.306295 -1.485209 0.892113 +H 2.179775 -0.145412 0.071234 +H 0.749032 -0.588963 -1.244488 +C 0.107857 1.354871 -0.219045 +H -0.723079 1.995291 -0.019730 +H 1.074051 1.841844 -0.291637 + 12 + energy= -156.19142300975159 +C -1.247071 -0.732108 0.150132 +C 0.075208 0.000638 0.036890 +H -1.503263 -1.185742 -0.796811 +H -2.045052 -0.054515 0.418594 +H -1.208865 -1.521163 0.890369 +C 1.270228 -0.723496 0.212471 +H 1.295982 -1.510093 0.951345 +H 2.190319 -0.153620 0.155544 +H 0.596550 -0.332959 -1.316889 +C 0.123131 1.322461 -0.300214 +H -0.688180 1.972637 -0.058890 +H 1.096137 1.796113 -0.358990 + 12 + energy= -156.19115798894660 +C -1.234844 -0.753823 0.156794 +C 0.105646 -0.053475 0.053007 +H -1.513302 -1.167959 -0.801889 +H -2.021816 -0.075164 0.460193 +H -1.195153 -1.566010 0.868700 +C 1.270413 -0.715563 0.315474 +H 1.286701 -1.532356 1.001918 +H 2.198187 -0.161957 0.230556 +H 0.454650 -0.080281 -1.393364 +C 0.141565 1.281550 -0.393310 +H -0.653418 1.948861 -0.095993 +H 1.116499 1.754329 -0.418534 + 12 + energy= -156.25232795674208 +C -1.220919 -0.775686 0.164593 +C 0.123611 -0.087193 0.087817 +H -1.522929 -1.148285 -0.807709 +H -1.996603 -0.099188 0.506319 +H -1.179988 -1.615678 0.844091 +C 1.268265 -0.706543 0.403650 +H 1.275933 -1.553394 1.053670 +H 2.206368 -0.169975 0.314435 +H 0.317118 0.180494 -1.477667 +C 0.160693 1.226027 -0.480334 +H -0.613933 1.921058 -0.139795 +H 1.137512 1.706515 -0.485518 + 12 + energy= -156.31914782581481 +C -1.206571 -0.799461 0.171645 +C 0.140717 -0.116824 0.101753 +H -1.533827 -1.127234 -0.812938 +H -1.968580 -0.125550 0.556173 +H -1.163154 -1.668971 0.817225 +C 1.269032 -0.699940 0.491937 +H 1.263850 -1.574861 1.110673 +H 2.215478 -0.178252 0.405890 +H 0.174116 0.438758 -1.557787 +C 0.176165 1.180517 -0.559821 +H -0.572070 1.894318 -0.182423 +H 1.159970 1.655651 -0.558774 + 12 + energy= -156.36032981300110 +C -1.192089 -0.825156 0.177636 +C 0.159538 -0.147074 0.099357 +H -1.545947 -1.105208 -0.817319 +H -1.938057 -0.154015 0.608820 +H -1.144991 -1.724682 0.788464 +C 1.269647 -0.694071 0.582252 +H 1.250216 -1.595915 1.172285 +H 2.225071 -0.187110 0.503186 +H 0.025559 0.690109 -1.645602 +C 0.190675 1.147441 -0.627062 +H -0.528897 1.870859 -0.220916 +H 1.184401 1.602974 -0.637548 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 258 4.5971952953962579E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -156.291282 -156.191423 -156.373243 -156.191158 0.45972 0.00626 0.00287 0.04889 2744.8 + + + neb: iteration # 4 4 + neb: using fixed point + neb: ||,= 0.11966722951868702 0.25168371615196811 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 183.2 + Time prior to 1st pass: 183.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.932D+05 #integrals = 8.781D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3613533003 -2.77D+02 3.25D-04 2.32D-04 183.9 + d= 0,ls=0.0,diis 2 -156.3613935640 -4.03D-05 7.32D-05 6.07D-06 184.2 + d= 0,ls=0.0,diis 3 -156.3613934061 1.58D-07 4.27D-05 8.48D-06 184.5 + d= 0,ls=0.0,diis 4 -156.3613944290 -1.02D-06 1.28D-05 4.15D-07 184.7 + d= 0,ls=0.0,diis 5 -156.3613944804 -5.14D-08 3.38D-06 6.06D-08 185.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3613944882 -7.76D-09 5.53D-07 3.78D-10 185.3 + d= 0,ls=0.0,diis 7 -156.3613944882 -6.61D-11 2.08D-07 3.36D-11 185.6 + + + Total DFT energy = -156.361394488226 + One electron energy = -446.556435666724 + Coulomb energy = 194.557673191617 + Exchange-Corr. energy = -24.610535762633 + Nuclear repulsion energy = 120.247903749514 + + Numeric. integr. density = 32.000011120256 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009584D+01 + MO Center= 7.6D-02, 1.4D+00, -5.8D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985252 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.102242D-01 + MO Center= 7.2D-02, 5.6D-03, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333648 2 C s 30 0.255563 6 C s + 6 0.221585 1 C s 45 0.189244 10 C s + 11 0.171059 2 C s 10 -0.163164 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.931221D-01 + MO Center= -3.0D-01, -5.9D-01, 3.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511750 1 C s 30 -0.411195 6 C s + 1 -0.166631 1 C s 2 0.157196 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.776470D-01 + MO Center= 1.8D-01, 4.2D-01, -1.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.417447 10 C s 30 -0.335238 6 C s + 6 -0.217737 1 C s 13 0.201864 2 C py + 41 0.175695 10 C s 40 -0.167234 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.180899D-01 + MO Center= 8.7D-02, 3.8D-01, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469112 2 C s 45 -0.270223 10 C s + 30 -0.215179 6 C s 43 -0.207072 10 C py + 6 -0.183898 1 C s 27 -0.153936 6 C px + 3 0.151832 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.524192D-01 + MO Center= 2.0D-01, 1.2D-02, 4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.222012 10 C px 12 0.171054 2 C px + 29 -0.163456 6 C pz 34 -0.158794 7 H s + 4 -0.154223 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.461941D-01 + MO Center= 6.9D-02, 2.4D-01, 9.9D-04, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.234369 10 C py 13 0.232889 2 C py + 27 0.192741 6 C px 3 -0.183981 1 C px + 17 0.163329 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.392028D-01 + MO Center= 7.5D-02, -3.5D-01, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.232262 6 C pz 5 0.181936 1 C pz + 33 0.169708 6 C pz 42 0.162732 10 C px + 38 -0.161845 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.923914D-01 + MO Center= -4.8D-01, -8.8D-01, -2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.313587 1 C pz 9 0.248604 1 C pz + 29 -0.219485 6 C pz 19 -0.203654 3 H s + 20 -0.186528 3 H s 33 -0.182541 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.695678D-01 + MO Center= -6.2D-01, -8.9D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276357 1 C py 8 0.220260 1 C py + 21 0.205247 4 H s 22 0.193287 4 H s + 42 0.177461 10 C px 27 -0.155556 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.532347D-01 + MO Center= 5.9D-01, -3.4D-01, -1.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.248595 6 C py 13 0.230819 2 C py + 32 -0.204593 6 C py 43 -0.200723 10 C py + 37 -0.193787 8 H s 36 -0.186120 8 H s + 3 -0.170880 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.329109D-01 + MO Center= 1.5D-01, 2.8D-01, -2.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.276780 2 C px 28 0.203879 6 C py + 16 0.197137 2 C px 3 -0.194234 1 C px + 42 -0.192091 10 C px 27 -0.190497 6 C px + 50 0.178811 11 H s 46 -0.162407 10 C px + 49 0.161490 11 H s 7 -0.159417 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.381176D-01 + MO Center= 5.1D-02, 6.2D-01, -6.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377209 10 C pz 44 0.348270 10 C pz + 18 0.315342 2 C pz 14 0.306157 2 C pz + + Vector 17 Occ=0.000000D+00 E= 4.011057D-02 + MO Center= -3.9D-03, 5.4D-01, -4.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.641092 2 C pz 48 -0.640279 10 C pz + 14 0.380348 2 C pz 44 -0.335040 10 C pz + 20 0.332787 3 H s 39 0.259907 9 H s + 35 -0.229996 7 H s 24 -0.223768 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.154574D-01 + MO Center= 1.8D-01, -6.1D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.293054 6 C s 6 1.145376 1 C s + 39 -0.833861 9 H s 35 -0.670484 7 H s + 20 -0.646640 3 H s 24 -0.635488 5 H s + 45 0.572816 10 C s 37 -0.550568 8 H s + 22 -0.527921 4 H s 52 -0.453395 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.496126D-01 + MO Center= 3.3D-01, -1.0D-01, -6.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.914500 8 H s 22 0.902631 4 H s + 39 -0.729964 9 H s 32 -0.708308 6 C py + 8 -0.567594 1 C py 52 0.565777 12 H s + 35 -0.547819 7 H s 47 -0.498352 10 C py + 31 -0.463667 6 C px 45 -0.449860 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.694667D-01 + MO Center= -2.2D-01, 6.9D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.012547 11 H s 52 -0.910898 12 H s + 46 0.837148 10 C px 22 0.740666 4 H s + 7 0.684377 1 C px 24 -0.510039 5 H s + 37 -0.492134 8 H s 31 0.472427 6 C px + 6 0.367024 1 C s 35 0.365214 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.813754D-01 + MO Center= -2.5D-01, -9.3D-01, 2.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746726 1 C s 30 -1.322695 6 C s + 24 -1.159272 5 H s 39 0.833862 9 H s + 20 -0.804120 3 H s 37 0.768810 8 H s + 22 -0.498995 4 H s 8 -0.423747 1 C py + 33 0.341872 6 C pz 35 0.303870 7 H s + + Vector 22 Occ=0.000000D+00 E= 1.894037D-01 + MO Center= 1.9D-01, -7.4D-01, -6.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.196978 7 H s 33 -1.045086 6 C pz + 39 -0.813525 9 H s 20 -0.790721 3 H s + 9 -0.669477 1 C pz 6 0.656872 1 C s + 45 -0.651790 10 C s 22 -0.509191 4 H s + 24 0.511097 5 H s 18 0.473286 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.988825D-01 + MO Center= 3.9D-01, 9.5D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.751997 10 C s 30 -1.083269 6 C s + 52 -1.059800 12 H s 50 -1.027460 11 H s + 37 0.787719 8 H s 6 -0.590026 1 C s + 35 0.584892 7 H s 17 -0.469286 2 C py + 22 0.452492 4 H s 33 -0.385972 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.088658D-01 + MO Center= -5.9D-01, -1.1D+00, -1.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.330719 3 H s 9 1.137971 1 C pz + 24 -0.933482 5 H s 39 -0.761183 9 H s + 35 0.746787 7 H s 33 -0.695610 6 C pz + 15 0.418686 2 C s 22 -0.382288 4 H s + 30 -0.351019 6 C s 5 0.294837 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.359798D-01 + MO Center= -1.3D-01, 2.5D-01, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.105996 4 H s 37 -0.963894 8 H s + 8 -0.885365 1 C py 50 -0.848646 11 H s + 32 0.818348 6 C py 52 0.694415 12 H s + 35 0.659540 7 H s 46 -0.634893 10 C px + 24 -0.622264 5 H s 30 0.584964 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.581688D-01 + MO Center= -9.7D-02, -3.6D-01, 1.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.913473 2 C s 30 -1.115736 6 C s + 31 1.074683 6 C px 6 -1.064049 1 C s + 7 -1.030823 1 C px 45 -0.758807 10 C s + 17 -0.682666 2 C py 8 -0.518359 1 C py + 47 0.375454 10 C py 39 0.348963 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.464856D-01 + MO Center= 1.5D-01, 1.6D-01, -1.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.418469 2 C px 46 -1.489916 10 C px + 30 -1.377956 6 C s 6 1.153056 1 C s + 52 1.129218 12 H s 50 -1.106676 11 H s + 31 1.013669 6 C px 32 -0.989097 6 C py + 7 0.980078 1 C px 8 0.881804 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.385273D-01 + MO Center= 7.9D-02, 1.2D+00, -5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.126968 2 C py 45 -2.911543 10 C s + 47 2.893869 10 C py 15 2.321588 2 C s + 31 -0.955042 6 C px 7 0.828846 1 C px + 37 0.676754 8 H s 22 0.626067 4 H s + 8 -0.479104 1 C py 30 0.470366 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.477361D-01 + MO Center= -3.0D-02, -6.4D-01, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.651949 6 C px 7 -0.519167 1 C px + 8 0.491100 1 C py 27 -0.475998 6 C px + 3 0.444257 1 C px 15 0.364785 2 C s + 21 -0.363948 4 H s 36 -0.351373 8 H s + 43 0.305817 10 C py 4 -0.303933 1 C py + + + center of mass + -------------- + x = 0.01793865 y = 0.01690081 z = 0.01276717 + + moments of inertia (a.u.) + ------------------ + 195.596469330548 -4.053569561654 14.971091283732 + -4.053569561654 213.881497518592 6.318027718797 + 14.971091283732 6.318027718797 382.504164125378 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023757 -0.217644 -0.217644 0.411532 + 1 0 1 0 -0.193065 0.262035 0.262035 -0.717135 + 1 0 0 1 0.005446 -0.151649 -0.151649 0.308745 + + 2 2 0 0 -18.913466 -75.031945 -75.031945 131.150424 + 2 1 1 0 0.213709 -1.374163 -1.374163 2.962035 + 2 1 0 1 -0.051267 4.779866 4.779866 -9.610999 + 2 0 2 0 -19.558780 -68.295941 -68.295941 117.033102 + 2 0 1 1 -0.138742 1.822026 1.822026 -3.782794 + 2 0 0 2 -20.627159 -16.748995 -16.748995 12.870832 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429236 -1.245869 0.241937 -0.000567 -0.001848 -0.002761 + 2 C 0.032014 0.200110 0.055777 0.008869 -0.014639 -0.014436 + 3 H -2.771754 -2.352385 -1.470988 -0.000818 0.001456 0.002874 + 4 H -4.017079 0.034479 0.509504 0.003026 -0.002188 -0.000128 + 5 H -2.382514 -2.571479 1.824705 -0.000248 0.002042 -0.002713 + 6 C 2.353666 -1.375053 -0.120702 0.002496 -0.000883 0.023764 + 7 H 2.516383 -2.707509 1.466686 0.002342 0.006982 0.012912 + 8 H 4.080453 -0.244101 -0.216071 0.000911 -0.001804 -0.000976 + 9 H 1.962337 -2.096180 -2.074098 -0.021142 0.022560 -0.015474 + 10 C 0.142823 2.701383 -0.109047 0.000365 -0.006301 -0.008338 + 11 H -1.511590 3.864174 0.130468 0.005383 -0.004049 0.005238 + 12 H 1.939700 3.672444 -0.269251 -0.000618 -0.001328 0.000038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36139448822587 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 186.3 + Time prior to 1st pass: 186.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3229763492 -2.77D+02 7.45D-04 1.09D-03 187.1 + d= 0,ls=0.0,diis 2 -156.3231932202 -2.17D-04 1.69D-04 2.97D-05 187.4 + d= 0,ls=0.0,diis 3 -156.3231939389 -7.19D-07 8.30D-05 3.17D-05 187.7 + d= 0,ls=0.0,diis 4 -156.3231977472 -3.81D-06 2.69D-05 1.24D-06 188.0 + d= 0,ls=0.0,diis 5 -156.3231978772 -1.30D-07 9.20D-06 4.20D-07 188.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3231979318 -5.45D-08 1.70D-06 4.20D-09 188.5 + d= 0,ls=0.0,diis 7 -156.3231979325 -7.51D-10 6.47D-07 2.47D-10 188.8 + + + Total DFT energy = -156.323197932523 + One electron energy = -447.851908163903 + Coulomb energy = 195.190476394266 + Exchange-Corr. energy = -24.598928825485 + Nuclear repulsion energy = 120.937162662599 + + Numeric. integr. density = 31.999982382560 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008875D+01 + MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985395 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.202968D-01 + MO Center= 1.3D-01, -4.3D-02, -1.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.353077 2 C s 30 0.256536 6 C s + 6 0.202283 1 C s 45 0.170321 10 C s + 11 0.169168 2 C s 10 -0.165717 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.966137D-01 + MO Center= -5.1D-01, -5.7D-01, 8.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.544094 1 C s 30 -0.350013 6 C s + 1 -0.177522 1 C s 2 0.167633 1 C s + 12 -0.154426 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.746656D-01 + MO Center= 2.9D-01, 4.6D-01, -2.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.419959 10 C s 30 -0.360881 6 C s + 13 0.206507 2 C py 41 0.176470 10 C s + 40 -0.169177 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.199259D-01 + MO Center= 2.6D-01, 1.7D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466469 2 C s 45 -0.256847 10 C s + 30 -0.253826 6 C s 6 -0.181489 1 C s + 43 -0.181708 10 C py 27 -0.174948 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.640655D-01 + MO Center= 3.0D-01, -3.3D-01, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.211796 6 C pz 34 0.168241 7 H s + 42 -0.163693 10 C px 33 0.160069 6 C pz + 12 -0.150900 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.483457D-01 + MO Center= 7.1D-02, 2.5D-01, 3.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.238225 10 C py 13 0.230374 2 C py + 27 0.196132 6 C px 45 -0.175271 10 C s + 17 0.171945 2 C py 3 -0.168242 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.336152D-01 + MO Center= -2.2D-01, 1.7D-02, -1.2D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.208640 10 C px 5 0.198614 1 C pz + 23 0.156246 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.941896D-01 + MO Center= -5.2D-01, -6.5D-01, -7.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.289187 1 C pz 9 0.230473 1 C pz + 19 -0.207689 3 H s 29 -0.194257 6 C pz + 20 -0.190170 3 H s 33 -0.170539 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.709841D-01 + MO Center= -5.4D-01, -1.2D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.263588 1 C py 8 0.211004 1 C py + 21 0.199693 4 H s 22 0.186415 4 H s + 42 0.179625 10 C px 27 -0.160787 6 C px + 23 -0.156721 5 H s 24 -0.151967 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.495323D-01 + MO Center= 3.0D-01, -1.4D-01, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.237170 1 C px 37 0.196104 8 H s + 12 -0.193135 2 C px 7 0.181325 1 C px + 27 0.179698 6 C px 13 -0.175558 2 C py + 36 0.172988 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.274272D-01 + MO Center= 4.0D-01, -1.4D-02, -5.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.273292 6 C py 32 0.214972 6 C py + 12 0.212059 2 C px 39 -0.171492 9 H s + 50 0.163164 11 H s 16 0.162006 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.245558D-01 + MO Center= 1.6D-01, 5.6D-01, -1.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.379468 10 C pz 44 0.345008 10 C pz + 18 0.305374 2 C pz 14 0.276225 2 C pz + 39 0.189166 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.072121D-02 + MO Center= -1.9D-02, 4.8D-01, -1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.665611 2 C pz 48 -0.622025 10 C pz + 20 0.401148 3 H s 14 0.382263 2 C pz + 39 0.332418 9 H s 44 -0.315943 10 C pz + 35 -0.185619 7 H s 24 -0.172807 5 H s + 45 0.165689 10 C s + + Vector 18 Occ=0.000000D+00 E= 8.626401D-02 + MO Center= 7.5D-01, -8.9D-01, -4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.147302 6 C s 39 -1.123747 9 H s + 35 -0.616966 7 H s 6 0.570129 1 C s + 33 -0.435427 6 C pz 32 -0.432813 6 C py + 24 -0.404897 5 H s 20 -0.399236 3 H s + 45 0.311081 10 C s 8 -0.258818 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.381234D-01 + MO Center= 1.1D-01, 2.0D-01, 2.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.173708 1 C s 37 -0.992423 8 H s + 22 -0.982944 4 H s 52 -0.681538 12 H s + 45 0.588020 10 C s 31 0.547134 6 C px + 47 0.527294 10 C py 50 -0.467315 11 H s + 32 0.413447 6 C py 39 0.413837 9 H s + + Vector 20 Occ=0.000000D+00 E= 1.701043D-01 + MO Center= 2.3D-01, 4.1D-01, 9.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.921532 11 H s 52 -0.800258 12 H s + 46 0.754220 10 C px 35 0.737206 7 H s + 37 -0.735525 8 H s 7 0.658634 1 C px + 22 0.653957 4 H s 33 -0.572290 6 C pz + 31 0.429918 6 C px 39 -0.360297 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.724108D-01 + MO Center= -5.8D-01, -8.7D-01, 3.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.401962 5 H s 6 -0.929095 1 C s + 8 0.780410 1 C py 39 -0.635177 9 H s + 22 -0.594784 4 H s 33 -0.589374 6 C pz + 35 0.543222 7 H s 30 0.462789 6 C s + 50 -0.399586 11 H s 20 0.383962 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.835955D-01 + MO Center= 1.4D-02, -8.2D-01, 8.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.539468 1 C s 35 1.199801 7 H s + 20 -1.051692 3 H s 30 -1.013176 6 C s + 33 -0.700290 6 C pz 22 -0.604612 4 H s + 37 0.521763 8 H s 45 -0.432262 10 C s + 24 -0.395338 5 H s 52 0.392241 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.019648D-01 + MO Center= 6.0D-01, 1.0D+00, 4.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.786629 10 C s 30 -1.276869 6 C s + 52 -1.125293 12 H s 50 -1.058529 11 H s + 37 0.860173 8 H s 35 0.574649 7 H s + 6 -0.548836 1 C s 17 -0.503259 2 C py + 47 0.429461 10 C py 15 0.353320 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.098600D-01 + MO Center= -1.0D+00, -8.9D-01, -1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.432282 3 H s 9 1.243273 1 C pz + 24 -0.922179 5 H s 22 -0.698016 4 H s + 15 0.555134 2 C s 45 -0.491236 10 C s + 35 0.460281 7 H s 30 -0.456563 6 C s + 39 -0.420202 9 H s 18 -0.356988 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.393715D-01 + MO Center= -1.6D-01, 2.7D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.046358 4 H s 50 -0.950346 11 H s + 8 -0.876389 1 C py 37 -0.880308 8 H s + 32 0.785402 6 C py 35 0.741741 7 H s + 52 0.709729 12 H s 24 -0.703983 5 H s + 46 -0.680600 10 C px 6 -0.560794 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.630339D-01 + MO Center= -2.5D-01, -3.4D-01, 8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.941956 2 C s 6 -1.140948 1 C s + 7 -1.091389 1 C px 31 1.049859 6 C px + 30 -1.009679 6 C s 45 -0.755038 10 C s + 17 -0.690256 2 C py 8 -0.559413 1 C py + 50 0.463521 11 H s 47 0.347721 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.500540D-01 + MO Center= 3.0D-01, 1.1D-01, -2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.478509 2 C px 30 -1.598102 6 C s + 46 -1.454379 10 C px 31 1.143604 6 C px + 6 1.129509 1 C s 52 1.114773 12 H s + 32 -1.056493 6 C py 50 -1.058818 11 H s + 7 0.934612 1 C px 8 0.834895 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.345217D-01 + MO Center= 1.1D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.116652 2 C py 45 -2.910806 10 C s + 47 2.827020 10 C py 15 2.243293 2 C s + 31 -1.018823 6 C px 7 0.796776 1 C px + 37 0.708990 8 H s 22 0.588042 4 H s + 30 0.520907 6 C s 52 -0.500678 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.467100D-01 + MO Center= -7.5D-02, -6.6D-01, 6.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.668636 6 C px 8 0.535504 1 C py + 27 -0.494700 6 C px 7 -0.483820 1 C px + 3 0.432999 1 C px 21 -0.373088 4 H s + 15 0.366613 2 C s 36 -0.323622 8 H s + 4 -0.316542 1 C py 43 0.293413 10 C py + + + center of mass + -------------- + x = 0.03415142 y = -0.01384889 z = 0.02114942 + + moments of inertia (a.u.) + ------------------ + 191.675115618143 -8.007685941916 11.066754761735 + -8.007685941916 212.714491925301 15.949617855690 + 11.066754761735 15.949617855690 374.335617276125 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.039376 -0.432176 -0.432176 0.824976 + 1 0 1 0 -0.217334 0.641977 0.641977 -1.501287 + 1 0 0 1 0.041235 -0.240634 -0.240634 0.522502 + + 2 2 0 0 -18.977092 -74.043217 -74.043217 129.109342 + 2 1 1 0 0.380585 -2.743080 -2.743080 5.866744 + 2 1 0 1 0.150767 3.645059 3.645059 -7.139350 + 2 0 2 0 -20.045791 -66.622672 -66.622672 113.199554 + 2 0 1 1 -0.376328 4.683372 4.683372 -9.743072 + 2 0 0 2 -20.557570 -17.308454 -17.308454 14.059338 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.402882 -1.293852 0.262049 -0.000296 -0.003387 -0.005281 + 2 C 0.053335 0.154921 0.100642 0.020764 -0.030934 -0.027936 + 3 H -2.795258 -2.311510 -1.487316 -0.001229 0.002327 0.005034 + 4 H -3.964311 -0.015177 0.614991 0.005657 -0.003866 -0.000630 + 5 H -2.345713 -2.687326 1.774428 -0.000552 0.003612 -0.004561 + 6 C 2.356662 -1.370657 0.011374 0.003060 0.000032 0.054008 + 7 H 2.486558 -2.764305 1.563764 0.004371 0.010484 0.024225 + 8 H 4.098800 -0.258965 -0.025170 0.002865 -0.002370 -0.000768 + 9 H 1.702863 -1.593929 -2.192008 -0.045034 0.043575 -0.038491 + 10 C 0.174840 2.633328 -0.263348 0.000946 -0.010344 -0.015748 + 11 H -1.439019 3.818183 0.032358 0.010299 -0.006946 0.009993 + 12 H 1.989328 3.569302 -0.422845 -0.000849 -0.002182 0.000155 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.32319793252302 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 189.5 + Time prior to 1st pass: 189.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.954D+05 #integrals = 8.874D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2566014235 -2.77D+02 8.18D-04 9.72D-04 190.1 + d= 0,ls=0.0,diis 2 -156.2568186786 -2.17D-04 1.92D-04 2.92D-05 190.4 + d= 0,ls=0.0,diis 3 -156.2568163301 2.35D-06 1.27D-04 5.64D-05 190.7 + d= 0,ls=0.0,diis 4 -156.2568233835 -7.05D-06 3.53D-05 1.97D-06 190.9 + d= 0,ls=0.0,diis 5 -156.2568236609 -2.77D-07 9.25D-06 3.13D-07 191.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2568237005 -3.97D-08 2.43D-06 9.78D-09 191.5 + d= 0,ls=0.0,diis 7 -156.2568237020 -1.47D-09 1.75D-06 1.68D-09 191.8 + + + Total DFT energy = -156.256823702002 + One electron energy = -448.218454996222 + Coulomb energy = 195.345035818073 + Exchange-Corr. energy = -24.567422556633 + Nuclear repulsion energy = 121.184018032780 + + Numeric. integr. density = 32.000027044921 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007925D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985493 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.301503D-01 + MO Center= 1.7D-01, -8.1D-02, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.393629 2 C s 30 0.233372 6 C s + 6 0.189462 1 C s 10 -0.169983 2 C s + 11 0.167355 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.002907D-01 + MO Center= -6.1D-01, -5.7D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.555027 1 C s 30 -0.300255 6 C s + 1 -0.182540 1 C s 2 0.172905 1 C s + 12 -0.158439 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.692671D-01 + MO Center= 3.5D-01, 4.4D-01, 1.2D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416324 10 C s 30 -0.370727 6 C s + 13 0.208290 2 C py 41 0.173715 10 C s + 40 -0.168053 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.271297D-01 + MO Center= 4.4D-01, -9.3D-03, 9.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.461395 2 C s 30 -0.288130 6 C s + 45 -0.262624 10 C s 27 -0.187777 6 C px + 6 -0.174976 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.715542D-01 + MO Center= 1.5D-01, -3.2D-01, 2.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.177672 6 C pz 12 0.167559 2 C px + 42 0.157251 10 C px 28 0.156023 6 C py + 34 -0.153359 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.497525D-01 + MO Center= 7.7D-02, 2.3D-01, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.224067 10 C py 13 0.210639 2 C py + 27 0.201455 6 C px 45 -0.197461 10 C s + 4 0.173472 1 C py 17 0.163846 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.288995D-01 + MO Center= -5.3D-01, -2.6D-01, 3.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.274372 1 C pz 9 0.208364 1 C pz + 23 0.161937 5 H s 42 0.152188 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.877809D-01 + MO Center= -3.0D-01, -1.6D-01, -7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.193894 1 C pz 43 0.194583 10 C py + 29 -0.181496 6 C pz 13 -0.169492 2 C py + 19 -0.167900 3 H s 33 -0.164287 6 C pz + 4 0.156796 1 C py 9 0.157223 1 C pz + 20 -0.155616 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.728359D-01 + MO Center= -3.5D-01, -2.4D-01, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221977 1 C py 21 0.193523 4 H s + 27 -0.188810 6 C px 3 -0.183843 1 C px + 8 0.180123 1 C py 22 0.180823 4 H s + 42 0.169809 10 C px 23 -0.155590 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.503478D-01 + MO Center= 1.2D-01, 1.7D-01, 1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.228994 1 C px 12 -0.203969 2 C px + 42 0.192666 10 C px 52 0.187457 12 H s + 7 0.176453 1 C px 51 0.165074 12 H s + 37 0.161368 8 H s 27 0.156923 6 C px + 46 0.156969 10 C px 13 -0.151650 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.317917D-01 + MO Center= 3.3D-01, -1.8D-01, -7.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.257840 6 C py 39 -0.203476 9 H s + 32 0.199947 6 C py 14 0.180028 2 C pz + 12 0.165646 2 C px 18 0.156752 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.951315D-01 + MO Center= 3.6D-01, 4.5D-01, -2.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.400321 10 C pz 44 0.343195 10 C pz + 18 0.270605 2 C pz 39 0.242042 9 H s + 33 -0.239836 6 C pz 14 0.213191 2 C pz + 29 -0.183593 6 C pz 32 -0.152214 6 C py + + Vector 17 Occ=0.000000D+00 E= 1.533912D-02 + MO Center= 8.6D-01, -7.1D-01, -7.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.054826 9 H s 30 -0.683576 6 C s + 33 0.490577 6 C pz 35 0.291499 7 H s + 32 0.288873 6 C py 29 0.253678 6 C pz + 20 0.233805 3 H s 38 0.226411 9 H s + 6 -0.220452 1 C s 15 -0.169737 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.885864D-02 + MO Center= 3.7D-02, 3.9D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.690992 2 C pz 48 -0.584389 10 C pz + 20 0.391728 3 H s 14 0.378713 2 C pz + 30 0.310500 6 C s 44 -0.295181 10 C pz + 45 0.259676 10 C s 35 -0.244340 7 H s + 39 0.221800 9 H s 24 -0.165021 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.333980D-01 + MO Center= -2.8D-02, -4.0D-02, 1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.405760 1 C s 37 -0.919745 8 H s + 22 -0.883315 4 H s 30 0.700822 6 C s + 24 -0.683028 5 H s 52 -0.667020 12 H s + 45 0.573039 10 C s 31 0.538569 6 C px + 20 -0.493426 3 H s 47 0.491781 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.629266D-01 + MO Center= 5.1D-01, -8.5D-01, 4.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.201908 7 H s 24 0.899125 5 H s + 37 -0.814993 8 H s 8 0.707115 1 C py + 33 -0.709111 6 C pz 32 0.697498 6 C py + 39 -0.358568 9 H s 22 -0.355032 4 H s + 52 -0.341178 12 H s 31 0.267776 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.716587D-01 + MO Center= -7.5D-01, 3.1D-01, 2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.047071 4 H s 50 0.905251 11 H s + 24 -0.837917 5 H s 7 0.811833 1 C px + 52 -0.760893 12 H s 46 0.717374 10 C px + 8 -0.493757 1 C py 31 0.332343 6 C px + 37 -0.284519 8 H s 16 0.277818 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.819593D-01 + MO Center= -4.3D-02, -8.6D-01, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.720885 1 C s 30 -1.204769 6 C s + 20 -1.037203 3 H s 35 1.029488 7 H s + 24 -0.724353 5 H s 37 0.720767 8 H s + 22 -0.535760 4 H s 33 -0.507987 6 C pz + 31 -0.340080 6 C px 45 -0.316353 10 C s + + Vector 23 Occ=0.000000D+00 E= 2.040202D-01 + MO Center= 4.1D-01, 5.4D-01, -6.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.485073 10 C s 30 1.379692 6 C s + 52 0.986719 12 H s 50 0.945321 11 H s + 37 -0.829094 8 H s 20 -0.767929 3 H s + 15 -0.656005 2 C s 35 -0.597776 7 H s + 6 0.552596 1 C s 9 -0.523871 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.104407D-01 + MO Center= -9.7D-01, -2.6D-01, -1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.286755 3 H s 45 -1.203030 10 C s + 9 1.162018 1 C pz 24 -0.841437 5 H s + 22 -0.807520 4 H s 52 0.662300 12 H s + 50 0.615807 11 H s 15 0.471265 2 C s + 18 -0.399518 2 C pz 5 0.305669 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.446249D-01 + MO Center= -3.6D-02, 3.1D-01, 2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.994491 11 H s 22 -0.936317 4 H s + 37 0.892492 8 H s 8 0.870373 1 C py + 35 -0.809318 7 H s 52 -0.797629 12 H s + 32 -0.771872 6 C py 46 0.743804 10 C px + 24 0.704097 5 H s 6 0.584708 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.619955D-01 + MO Center= -3.5D-01, -2.5D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.909127 2 C s 6 -1.181155 1 C s + 7 -1.127104 1 C px 31 0.969344 6 C px + 30 -0.899535 6 C s 45 -0.785791 10 C s + 50 0.667071 11 H s 17 -0.652817 2 C py + 8 -0.519185 1 C py 46 0.460765 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.581019D-01 + MO Center= 4.3D-01, 4.4D-02, 9.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.547142 2 C px 30 -1.718963 6 C s + 46 -1.375527 10 C px 15 1.278137 2 C s + 31 1.231791 6 C px 32 -1.204669 6 C py + 6 1.059415 1 C s 52 1.042222 12 H s + 50 -0.979901 11 H s 7 0.893851 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.290325D-01 + MO Center= 1.6D-01, 9.8D-01, -1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.056002 2 C py 45 -2.775475 10 C s + 47 2.668061 10 C py 15 1.956781 2 C s + 31 -1.170496 6 C px 37 0.762011 8 H s + 7 0.742159 1 C px 30 0.678208 6 C s + 18 -0.603586 2 C pz 22 0.554104 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.456548D-01 + MO Center= -1.4D-01, -5.9D-01, 1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.601865 6 C px 8 0.531010 1 C py + 27 -0.498342 6 C px 7 -0.458843 1 C px + 3 0.408119 1 C px 21 -0.383426 4 H s + 4 -0.333521 1 C py 43 0.321139 10 C py + 23 0.298190 5 H s 36 -0.292275 8 H s + + + center of mass + -------------- + x = 0.05486792 y = -0.04707351 z = 0.02949264 + + moments of inertia (a.u.) + ------------------ + 189.892774337198 -11.204645412906 5.818314990256 + -11.204645412906 214.208248530060 25.921026793633 + 5.818314990256 25.921026793633 368.239030760364 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.052708 -0.702989 -0.702989 1.353270 + 1 0 1 0 -0.300819 1.023867 1.023867 -2.348553 + 1 0 0 1 0.082735 -0.326264 -0.326264 0.735263 + + 2 2 0 0 -19.032170 -73.434427 -73.434427 127.836683 + 2 1 1 0 0.483419 -3.854204 -3.854204 8.191827 + 2 1 0 1 0.270814 2.111110 2.111110 -3.951406 + 2 0 2 0 -20.564639 -65.335760 -65.335760 110.106881 + 2 0 1 1 -0.489534 7.695465 7.695465 -15.880463 + 2 0 0 2 -20.556619 -18.329831 -18.329831 16.103043 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.379004 -1.340804 0.276710 0.000217 -0.003975 -0.006152 + 2 C 0.085843 0.096243 0.105789 0.032030 -0.044328 -0.027251 + 3 H -2.819587 -2.273827 -1.500015 -0.000281 0.003432 0.006460 + 4 H -3.912926 -0.061446 0.712422 0.006462 -0.005096 -0.001221 + 5 H -2.311316 -2.792240 1.726429 -0.001186 0.004418 -0.005520 + 6 C 2.376622 -1.367930 0.185429 -0.006582 0.003686 0.063043 + 7 H 2.463558 -2.817652 1.677130 0.004362 0.013020 0.024995 + 8 H 4.120682 -0.273742 0.150150 0.002610 -0.002589 -0.000503 + 9 H 1.422858 -1.102709 -2.333293 -0.053243 0.055640 -0.045184 + 10 C 0.204154 2.566777 -0.414659 0.002773 -0.013799 -0.021716 + 11 H -1.370320 3.773000 -0.053282 0.013655 -0.007604 0.012651 + 12 H 2.034639 3.474342 -0.563890 -0.000815 -0.002807 0.000397 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.25682370200218 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 192.5 + Time prior to 1st pass: 192.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.960D+05 #integrals = 8.889D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1940596512 -2.77D+02 4.44D-04 3.62D-04 193.1 + d= 0,ls=0.0,diis 2 -156.1941233219 -6.37D-05 1.57D-04 1.63D-05 193.4 + d= 0,ls=0.0,diis 3 -156.1941223193 1.00D-06 1.21D-04 2.79D-05 193.7 + d= 0,ls=0.0,diis 4 -156.1941250305 -2.71D-06 6.46D-05 7.22D-06 194.0 + d= 0,ls=0.0,diis 5 -156.1941262631 -1.23D-06 1.04D-05 3.84D-07 194.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1941263088 -4.57D-08 5.33D-06 5.69D-08 194.6 + d= 0,ls=0.0,diis 7 -156.1941263172 -8.47D-09 7.02D-06 1.28D-08 194.9 + + + Total DFT energy = -156.194126317242 + One electron energy = -447.857978774878 + Coulomb energy = 195.151899806737 + Exchange-Corr. energy = -24.549601814271 + Nuclear repulsion energy = 121.061554465170 + + Numeric. integr. density = 31.999991042259 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007739D+01 + MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985576 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.382474D-01 + MO Center= 1.4D-01, -8.2D-02, -4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450398 2 C s 6 0.195268 1 C s + 10 -0.176353 2 C s 30 0.172500 6 C s + 11 0.168873 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.043553D-01 + MO Center= -6.9D-01, -5.3D-01, 1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559439 1 C s 30 -0.223826 6 C s + 1 -0.185015 1 C s 2 0.175866 1 C s + 12 -0.159042 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.637289D-01 + MO Center= 4.7D-01, 3.1D-01, 3.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.397631 10 C s 30 0.391183 6 C s + 13 -0.205418 2 C py 41 -0.161535 10 C s + 40 0.158301 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.310816D-01 + MO Center= 4.3D-01, 2.3D-02, 8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478406 2 C s 30 -0.313609 6 C s + 45 -0.295219 10 C s 6 -0.170209 1 C s + 27 -0.161605 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.753264D-01 + MO Center= -2.2D-02, -2.8D-01, -9.7D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.175110 2 C px 3 0.161895 1 C px + 16 -0.161486 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.494269D-01 + MO Center= -3.7D-03, 7.0D-02, 8.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206926 1 C py 27 0.199738 6 C px + 45 -0.190889 10 C s 13 0.189525 2 C py + 43 -0.190107 10 C py 17 0.154863 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.336646D-01 + MO Center= -6.0D-01, -4.1D-01, 4.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290040 1 C pz 9 0.222639 1 C pz + 19 -0.159482 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.787310D-01 + MO Center= -6.2D-01, -1.4D-01, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.249133 1 C py 13 -0.231002 2 C py + 43 0.227963 10 C py 8 0.203060 1 C py + 21 0.195667 4 H s 22 0.191116 4 H s + 17 -0.159779 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.710704D-01 + MO Center= 4.7D-01, -5.7D-02, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.200242 10 C px 36 -0.169736 8 H s + 28 -0.163880 6 C py 34 0.158815 7 H s + 27 -0.156106 6 C px 29 0.156622 6 C pz + 37 -0.156550 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.516139D-01 + MO Center= 1.4D-01, 5.9D-02, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.192986 10 C px 3 0.186338 1 C px + 52 0.168496 12 H s 39 -0.167039 9 H s + 46 0.156231 10 C px 51 0.150880 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.487415D-01 + MO Center= 6.8D-02, 3.5D-02, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.199900 2 C px 39 -0.193374 9 H s + 28 0.177650 6 C py 14 0.164409 2 C pz + 5 -0.157103 1 C pz 20 0.155788 3 H s + 42 -0.154713 10 C px + + Vector 16 Occ=2.000000D+00 E=-1.585175D-01 + MO Center= 5.9D-01, 3.4D-01, -2.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.452937 10 C pz 33 -0.371216 6 C pz + 44 0.345956 10 C pz 29 -0.246382 6 C pz + 32 -0.213258 6 C py 28 -0.188605 6 C py + 39 0.174822 9 H s 18 0.156103 2 C pz + + Vector 17 Occ=0.000000D+00 E=-4.394987D-02 + MO Center= 7.4D-01, -3.7D-01, -7.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.894620 9 H s 33 0.396115 6 C pz + 30 -0.390549 6 C s 38 0.268398 9 H s + 29 0.266417 6 C pz 45 -0.203996 10 C s + 32 0.195283 6 C py 48 0.183414 10 C pz + 18 0.158474 2 C pz 20 0.153591 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.111424D-02 + MO Center= 9.2D-02, 1.7D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.753736 2 C pz 48 -0.474158 10 C pz + 39 0.464232 9 H s 20 0.432523 3 H s + 14 0.393815 2 C pz 15 -0.301557 2 C s + 30 0.271858 6 C s 45 0.266782 10 C s + 44 -0.236375 10 C pz 33 -0.195114 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.320001D-01 + MO Center= -3.0D-01, -2.9D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.531408 1 C s 24 -0.881324 5 H s + 22 -0.862527 4 H s 37 -0.740133 8 H s + 30 0.672482 6 C s 52 -0.623547 12 H s + 20 -0.552118 3 H s 45 0.541218 10 C s + 31 0.479952 6 C px 35 -0.474421 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.644546D-01 + MO Center= -9.8D-02, -8.1D-01, 5.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.049476 5 H s 35 0.978666 7 H s + 8 0.927544 1 C py 22 -0.840268 4 H s + 37 -0.766090 8 H s 32 0.650525 6 C py + 33 -0.487649 6 C pz 4 0.251392 1 C py + 9 -0.252353 1 C pz 15 -0.249527 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.700253D-01 + MO Center= -3.3D-01, 3.6D-01, 1.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.891196 4 H s 50 0.887967 11 H s + 7 0.875165 1 C px 52 -0.823882 12 H s + 46 0.725813 10 C px 24 -0.571322 5 H s + 37 -0.520739 8 H s 35 0.437368 7 H s + 15 -0.382199 2 C s 31 0.378790 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.828325D-01 + MO Center= -1.7D-01, -6.7D-01, -3.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.793927 1 C s 20 -1.166273 3 H s + 30 -1.054081 6 C s 35 0.881728 7 H s + 37 0.678158 8 H s 24 -0.579201 5 H s + 15 -0.538607 2 C s 45 -0.529458 10 C s + 50 0.456949 11 H s 22 -0.454108 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.051373D-01 + MO Center= -2.8D-01, -7.5D-01, 1.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.428804 6 C s 20 -1.228781 3 H s + 9 -1.060386 1 C pz 15 -0.795118 2 C s + 37 -0.748317 8 H s 35 -0.739490 7 H s + 24 0.705800 5 H s 22 0.643077 4 H s + 45 -0.382727 10 C s 50 0.343342 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.111396D-01 + MO Center= -2.0D-02, 8.8D-01, -3.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.855680 10 C s 52 -1.091027 12 H s + 50 -1.071848 11 H s 30 -0.837464 6 C s + 20 -0.657137 3 H s 9 -0.642938 1 C pz + 22 0.588569 4 H s 37 0.515436 8 H s + 24 0.477229 5 H s 35 0.433316 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.508757D-01 + MO Center= 3.2D-01, 2.2D-02, 2.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.096092 2 C s 35 1.029195 7 H s + 37 -1.005898 8 H s 8 -0.872290 1 C py + 52 0.817816 12 H s 22 0.760332 4 H s + 32 0.755772 6 C py 50 -0.741983 11 H s + 6 -0.644021 1 C s 46 -0.641048 10 C px + + Vector 26 Occ=0.000000D+00 E= 2.574190D-01 + MO Center= -3.9D-01, 9.2D-02, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.635329 2 C s 7 -1.093734 1 C px + 6 -1.054610 1 C s 50 1.007845 11 H s + 30 -0.845227 6 C s 45 -0.783463 10 C s + 46 0.780992 10 C px 31 0.727169 6 C px + 52 -0.489287 12 H s 17 -0.469852 2 C py + + Vector 27 Occ=0.000000D+00 E= 3.659579D-01 + MO Center= 5.2D-01, 2.2D-02, 5.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.498178 2 C px 15 1.844627 2 C s + 30 -1.696618 6 C s 32 -1.370665 6 C py + 46 -1.190590 10 C px 31 1.109482 6 C px + 45 -1.053405 10 C s 47 0.972095 10 C py + 6 0.963640 1 C s 7 0.914905 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.200989D-01 + MO Center= 2.9D-01, 6.8D-01, -1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.856548 2 C py 45 -2.302898 10 C s + 47 2.305645 10 C py 31 -1.517596 6 C px + 15 1.136296 2 C s 30 1.079968 6 C s + 37 0.828289 8 H s 16 -0.745406 2 C px + 18 -0.735397 2 C pz 52 -0.662988 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.467060D-01 + MO Center= -2.6D-01, -4.7D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.562299 1 C py 31 0.506860 6 C px + 27 -0.467833 6 C px 7 -0.450720 1 C px + 21 -0.390946 4 H s 4 -0.378287 1 C py + 3 0.355859 1 C px 43 0.348776 10 C py + 23 0.340544 5 H s 47 -0.285846 10 C py + + + center of mass + -------------- + x = 0.08140728 y = -0.08594861 z = 0.03402301 + + moments of inertia (a.u.) + ------------------ + 191.110894911190 -13.476831238344 -0.616653775177 + -13.476831238344 218.456109272592 36.339312944388 + -0.616653775177 36.339312944388 364.628194230647 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.219784 -1.124919 -1.124919 2.030054 + 1 0 1 0 -0.340450 1.499731 1.499731 -3.339912 + 1 0 0 1 -0.004507 -0.427650 -0.427650 0.850793 + + 2 2 0 0 -19.451728 -73.366111 -73.366111 127.280493 + 2 1 1 0 0.846942 -4.481848 -4.481848 9.810637 + 2 1 0 1 -0.070970 0.025934 0.025934 -0.122837 + 2 0 2 0 -21.136913 -64.602243 -64.602243 108.067572 + 2 0 1 1 -0.123688 11.057352 11.057352 -22.238392 + 2 0 0 2 -20.218115 -19.616893 -19.616893 19.015671 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.357924 -1.384855 0.286284 0.001650 -0.002249 -0.005048 + 2 C 0.139628 0.006837 0.066101 0.025994 -0.028394 0.012324 + 3 H -2.843147 -2.241080 -1.509009 0.002273 0.004380 0.006250 + 4 H -3.865711 -0.101388 0.796661 0.004953 -0.006128 -0.001771 + 5 H -2.281150 -2.881816 1.683858 -0.002366 0.004479 -0.005691 + 6 C 2.408982 -1.374878 0.393788 -0.030301 0.020187 0.029097 + 7 H 2.446690 -2.866225 1.793362 0.002302 0.015461 0.013226 + 8 H 4.142390 -0.289211 0.302292 -0.000652 -0.001682 -0.001100 + 9 H 1.126164 -0.619886 -2.465862 -0.021737 0.028744 -0.046695 + 10 C 0.232284 2.508911 -0.569799 0.004431 -0.025831 -0.013658 + 11 H -1.308077 3.730952 -0.124149 0.014591 -0.005844 0.013040 + 12 H 2.075073 3.392651 -0.684609 -0.001138 -0.003123 0.000025 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.19412631724208 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 195.6 + Time prior to 1st pass: 195.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.960D+05 #integrals = 8.910D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1937912197 -2.77D+02 4.44D-04 3.60D-04 196.4 + d= 0,ls=0.0,diis 2 -156.1938546102 -6.34D-05 1.54D-04 1.57D-05 196.7 + d= 0,ls=0.0,diis 3 -156.1938539917 6.18D-07 1.14D-04 2.50D-05 197.1 + d= 0,ls=0.0,diis 4 -156.1938563605 -2.37D-06 6.32D-05 6.71D-06 197.4 + d= 0,ls=0.0,diis 5 -156.1938575021 -1.14D-06 1.05D-05 4.21D-07 197.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1938575532 -5.11D-08 5.49D-06 5.86D-08 197.9 + d= 0,ls=0.0,diis 7 -156.1938575620 -8.81D-09 7.10D-06 1.31D-08 198.2 + + + Total DFT energy = -156.193857562024 + One electron energy = -447.852210807547 + Coulomb energy = 195.148811213881 + Exchange-Corr. energy = -24.549498730459 + Nuclear repulsion energy = 121.059040762102 + + Numeric. integr. density = 31.999989273343 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007750D+01 + MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985576 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.383063D-01 + MO Center= 9.3D-02, -3.1D-03, -6.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450794 2 C s 6 0.195414 1 C s + 10 -0.176402 2 C s 45 0.171818 10 C s + 11 0.168906 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.043839D-01 + MO Center= -7.6D-01, -4.1D-01, 6.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559501 1 C s 45 -0.222668 10 C s + 1 -0.185043 1 C s 2 0.175898 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.637018D-01 + MO Center= 5.7D-01, 1.4D-01, 9.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.397414 6 C s 45 -0.391510 10 C s + 13 -0.176306 2 C py 26 0.161353 6 C s + 25 -0.158137 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.310762D-01 + MO Center= 3.1D-01, 2.4D-01, 1.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478643 2 C s 45 -0.313897 10 C s + 30 -0.295423 6 C s 43 -0.189268 10 C py + 6 -0.170182 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.753386D-01 + MO Center= -1.6D-01, -3.8D-02, -8.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.174529 10 C px 3 0.169242 1 C px + 12 -0.161916 2 C px 16 -0.160145 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.494359D-01 + MO Center= 1.1D-01, -1.3D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.209260 6 C px 4 0.200747 1 C py + 30 0.190767 6 C s 13 0.182434 2 C py + 43 -0.150860 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.337283D-01 + MO Center= -6.0D-01, -4.1D-01, 4.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.274146 1 C pz 9 0.211581 1 C pz + 19 -0.159281 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.787093D-01 + MO Center= -4.2D-01, -5.1D-01, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198374 1 C py 23 -0.196723 5 H s + 24 -0.192031 5 H s 27 -0.188946 6 C px + 43 0.181037 10 C py 13 -0.172713 2 C py + 8 0.167019 1 C py 5 -0.155078 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.709170D-01 + MO Center= 2.7D-01, 3.2D-01, 6.3D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.255783 10 C px 28 -0.207473 6 C py + 46 0.197660 10 C px 4 0.184161 1 C py + 51 0.169609 12 H s 49 -0.160409 11 H s + 52 0.156214 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.516742D-01 + MO Center= 1.9D-01, -4.7D-02, -8.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.220288 1 C px 12 -0.194246 2 C px + 7 0.176009 1 C px 39 -0.171821 9 H s + 27 0.168170 6 C px 37 0.165825 8 H s + 42 0.157160 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.489724D-01 + MO Center= 1.9D-01, -1.7D-01, -1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.217482 2 C py 39 -0.189860 9 H s + 43 -0.168954 10 C py 29 0.162762 6 C pz + 20 0.155865 3 H s 17 0.152222 2 C py + 5 -0.150109 1 C pz + + Vector 16 Occ=2.000000D+00 E=-1.582902D-01 + MO Center= 7.2D-01, 1.1D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.420034 10 C pz 33 0.391177 6 C pz + 44 -0.305481 10 C pz 29 0.286448 6 C pz + 32 0.239410 6 C py 28 0.204322 6 C py + 18 0.175340 2 C pz 39 0.173138 9 H s + + Vector 17 Occ=0.000000D+00 E=-4.417623D-02 + MO Center= 3.6D-01, 2.9D-01, -9.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.894332 9 H s 48 0.417838 10 C pz + 45 -0.389006 10 C s 38 0.268592 9 H s + 44 0.268827 10 C pz 30 -0.204141 6 C s + 33 0.175837 6 C pz 18 0.168123 2 C pz + 20 0.153476 3 H s 29 0.151776 6 C pz + + Vector 18 Occ=0.000000D+00 E= 3.102301D-02 + MO Center= 3.3D-01, -2.5D-01, -1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.754071 2 C pz 39 0.465166 9 H s + 20 0.432170 3 H s 33 -0.423010 6 C pz + 14 0.387533 2 C pz 15 -0.303050 2 C s + 45 0.273200 10 C s 30 0.265891 6 C s + 32 -0.243375 6 C py 48 -0.220638 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.319992D-01 + MO Center= -3.9D-01, -1.3D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.532527 1 C s 22 -0.878169 4 H s + 24 -0.866980 5 H s 52 -0.738532 12 H s + 45 0.671322 10 C s 37 -0.623034 8 H s + 20 -0.552794 3 H s 30 0.541338 6 C s + 47 0.503921 10 C py 50 -0.474746 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.644727D-01 + MO Center= -7.6D-01, 3.6D-01, 1.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.054668 4 H s 50 0.972118 11 H s + 24 -0.834654 5 H s 52 -0.769865 12 H s + 7 0.763732 1 C px 46 0.755842 10 C px + 8 -0.558307 1 C py 47 -0.306419 10 C py + 31 0.254655 6 C px 15 -0.247058 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.700321D-01 + MO Center= 1.4D-01, -4.8D-01, 4.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.892748 7 H s 8 0.882607 1 C py + 24 0.886602 5 H s 37 -0.819797 8 H s + 22 -0.579930 4 H s 32 0.574630 6 C py + 52 -0.516262 12 H s 50 0.442321 11 H s + 33 -0.415506 6 C pz 46 0.400912 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.827983D-01 + MO Center= -5.4D-01, 6.4D-04, -2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.792450 1 C s 20 -1.170553 3 H s + 45 -1.048927 10 C s 50 0.884443 11 H s + 52 0.674443 12 H s 22 -0.565031 4 H s + 15 -0.539557 2 C s 30 -0.530565 6 C s + 47 -0.514315 10 C py 24 -0.465051 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.052741D-01 + MO Center= -7.1D-01, -4.6D-02, -2.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.414330 10 C s 20 -1.239402 3 H s + 9 -1.091593 1 C pz 15 -0.791038 2 C s + 52 -0.741646 12 H s 50 -0.732839 11 H s + 22 0.716549 4 H s 24 0.654805 5 H s + 18 0.457927 2 C pz 30 -0.346859 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.110164D-01 + MO Center= 8.0D-01, -5.1D-01, 4.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.864245 6 C s 37 -1.097030 8 H s + 35 -1.077899 7 H s 45 -0.864267 10 C s + 20 -0.632848 3 H s 9 -0.619327 1 C pz + 24 0.575928 5 H s 52 0.528244 12 H s + 22 0.464202 4 H s 50 0.446213 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.509903D-01 + MO Center= 2.1D-01, 2.3D-01, 2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.078700 2 C s 50 1.028873 11 H s + 46 1.014369 10 C px 52 -1.007814 12 H s + 7 -0.824459 1 C px 37 0.818044 8 H s + 24 0.759936 5 H s 35 -0.752767 7 H s + 32 -0.656994 6 C py 6 -0.637581 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.572973D-01 + MO Center= -1.1D-01, -4.1D-01, 3.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.642967 2 C s 6 -1.058473 1 C s + 35 1.003039 7 H s 45 -0.848355 10 C s + 8 -0.839736 1 C py 7 -0.802460 1 C px + 30 -0.787254 6 C s 47 0.718891 10 C py + 31 0.696634 6 C px 16 -0.639310 2 C px + + Vector 27 Occ=0.000000D+00 E= 3.659536D-01 + MO Center= 3.6D-01, 3.0D-01, -3.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.859392 2 C px 15 1.846211 2 C s + 17 1.694278 2 C py 45 -1.697073 10 C s + 47 1.670628 10 C py 32 -1.409364 6 C py + 7 1.116729 1 C px 30 -1.053192 6 C s + 6 0.962702 1 C s 35 -0.882827 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.200339D-01 + MO Center= 8.1D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.298173 6 C s 31 -2.247443 6 C px + 17 2.111276 2 C py 16 -2.051002 2 C px + 47 1.213351 10 C py 15 -1.129525 2 C s + 45 -1.082387 10 C s 46 0.847134 10 C px + 8 -0.830530 1 C py 52 -0.828295 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.466873D-01 + MO Center= -4.7D-01, -9.3D-02, -6.4D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.627611 1 C py 4 -0.464967 1 C py + 46 -0.422545 10 C px 23 0.392281 5 H s + 27 -0.368428 6 C px 43 0.353739 10 C py + 21 -0.338777 4 H s 42 0.339920 10 C px + 31 0.333241 6 C px 47 -0.326466 10 C py + + + center of mass + -------------- + x = 0.10526014 y = -0.12827739 z = 0.04670730 + + moments of inertia (a.u.) + ------------------ + 192.951431252118 -16.503411572054 -6.484666316425 + -16.503411572054 223.467794417289 46.898164196536 + -6.484666316425 46.898164196536 357.815705946634 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.392176 -1.515253 -1.515253 2.638330 + 1 0 1 0 -0.037346 2.190999 2.190999 -4.419345 + 1 0 0 1 -0.097316 -0.635786 -0.635786 1.174257 + + 2 2 0 0 -19.867797 -72.981453 -72.981453 126.095110 + 2 1 1 0 1.023453 -5.279382 -5.279382 11.582218 + 2 1 0 1 -0.533848 -1.959678 -1.959678 3.385507 + 2 0 2 0 -20.460201 -62.990206 -62.990206 105.520211 + 2 0 1 1 0.396984 14.530388 14.530388 -28.663792 + 2 0 0 2 -20.589293 -21.858857 -21.858857 23.128421 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.335934 -1.423914 0.298252 0.000296 0.000144 -0.005790 + 2 C 0.203620 -0.106924 0.099797 -0.011245 0.037877 -0.007234 + 3 H -2.860553 -2.210243 -1.517814 0.003276 0.002592 0.006772 + 4 H -3.824972 -0.135827 0.866933 0.003658 -0.006227 -0.002515 + 5 H -2.259145 -2.958583 1.647423 -0.001778 0.005789 -0.005312 + 6 C 2.409025 -1.357724 0.598234 -0.015095 0.008529 -0.023737 + 7 H 2.432975 -2.908710 1.885504 0.000261 0.019841 0.005200 + 8 H 4.156328 -0.305123 0.428804 -0.003164 0.000383 -0.001088 + 9 H 0.860377 -0.146852 -2.608891 0.022186 -0.049098 -0.023366 + 10 C 0.267914 2.428690 -0.755215 -0.007297 -0.020600 0.040971 + 11 H -1.244948 3.684341 -0.190033 0.010293 0.001036 0.017577 + 12 H 2.110514 3.320881 -0.784076 -0.001390 -0.000265 -0.001478 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.19385756202371 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 198.9 + Time prior to 1st pass: 198.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.954D+05 #integrals = 8.919D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2561814482 -2.77D+02 8.15D-04 9.62D-04 199.8 + d= 0,ls=0.0,diis 2 -156.2563963842 -2.15D-04 1.91D-04 2.88D-05 200.1 + d= 0,ls=0.0,diis 3 -156.2563940973 2.29D-06 1.26D-04 5.55D-05 200.4 + d= 0,ls=0.0,diis 4 -156.2564010296 -6.93D-06 3.53D-05 1.96D-06 200.7 + d= 0,ls=0.0,diis 5 -156.2564013064 -2.77D-07 9.24D-06 3.12D-07 201.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2564013459 -3.96D-08 2.43D-06 9.76D-09 201.3 + d= 0,ls=0.0,diis 7 -156.2564013474 -1.46D-09 1.76D-06 1.71D-09 201.6 + + + Total DFT energy = -156.256401347396 + One electron energy = -448.212831654839 + Coulomb energy = 195.341889344253 + Exchange-Corr. energy = -24.567058543253 + Nuclear repulsion energy = 121.181599506443 + + Numeric. integr. density = 32.000027655330 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007920D+01 + MO Center= 1.3D+00, -7.1D-01, 4.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985493 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.301843D-01 + MO Center= 1.1D-01, 3.4D-02, -5.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.393917 2 C s 45 0.232992 10 C s + 6 0.189552 1 C s 10 -0.170017 2 C s + 11 0.167362 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.002929D-01 + MO Center= -7.4D-01, -3.3D-01, 3.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.555138 1 C s 45 -0.299573 10 C s + 1 -0.182599 1 C s 2 0.172970 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.692363D-01 + MO Center= 6.2D-01, -2.8D-02, 1.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416189 6 C s 45 -0.371211 10 C s + 26 0.173634 6 C s 25 -0.167983 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.271606D-01 + MO Center= 2.9D-01, 2.7D-01, 7.5D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.461502 2 C s 45 -0.288376 10 C s + 30 -0.262758 6 C s 43 -0.214679 10 C py + 6 -0.174908 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.715575D-01 + MO Center= -1.0D-01, 1.3D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.173966 10 C px 3 0.159114 1 C px + 49 0.153113 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.497688D-01 + MO Center= 2.9D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.220571 6 C px 30 0.197482 6 C s + 4 0.185500 1 C py 42 -0.171365 10 C px + 13 0.151257 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.289064D-01 + MO Center= -4.4D-01, -4.3D-01, 8.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.223823 1 C pz 28 0.183491 6 C py + 9 0.172328 1 C pz 21 0.162959 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.876018D-01 + MO Center= -2.0D-01, -3.3D-01, -2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241919 1 C pz 9 0.195747 1 C pz + 28 -0.181717 6 C py 19 -0.167750 3 H s + 20 -0.155503 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.728375D-01 + MO Center= -3.6D-01, -2.2D-01, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.266744 1 C py 8 0.215222 1 C py + 23 -0.193882 5 H s 42 0.193975 10 C px + 24 -0.181162 5 H s 21 0.154178 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.503926D-01 + MO Center= 2.8D-01, -1.0D-01, 9.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.258689 1 C px 12 -0.248938 2 C px + 27 0.205514 6 C px 7 0.201705 1 C px + 37 0.187763 8 H s 16 -0.167338 2 C px + 36 0.165343 8 H s 52 0.160885 12 H s + 42 0.152009 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.319899D-01 + MO Center= 1.3D-01, 1.8D-01, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.250578 2 C py 44 0.214646 10 C pz + 39 -0.203583 9 H s 48 0.186654 10 C pz + 17 0.184030 2 C py 29 0.176256 6 C pz + 43 -0.150022 10 C py + + Vector 16 Occ=2.000000D+00 E=-1.949008D-01 + MO Center= 6.9D-01, -1.4D-01, -6.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.335459 6 C pz 18 0.297645 2 C pz + 29 0.282832 6 C pz 48 -0.273632 10 C pz + 14 0.244488 2 C pz 39 0.242099 9 H s + 32 0.230049 6 C py 44 -0.228707 10 C pz + 28 0.204309 6 C py + + Vector 17 Occ=0.000000D+00 E= 1.482290D-02 + MO Center= 1.6D-01, 5.4D-01, -1.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.053418 9 H s 45 -0.681053 10 C s + 48 0.539542 10 C pz 50 0.289642 11 H s + 44 0.275490 10 C pz 20 0.232330 3 H s + 38 0.226804 9 H s 6 -0.219827 1 C s + 15 -0.169593 2 C s 18 0.155953 2 C pz + + Vector 18 Occ=0.000000D+00 E= 3.882681D-02 + MO Center= 4.4D-01, -3.3D-01, 7.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.667584 2 C pz 33 -0.507276 6 C pz + 20 0.391151 3 H s 14 0.358869 2 C pz + 45 0.312034 10 C s 32 -0.305626 6 C py + 30 0.258956 6 C s 29 -0.252578 6 C pz + 50 -0.244295 11 H s 39 0.222505 9 H s + + Vector 19 Occ=0.000000D+00 E= 1.333751D-01 + MO Center= -1.7D-02, -6.4D-02, 1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.404917 1 C s 52 -0.918942 12 H s + 24 -0.886270 5 H s 45 0.702470 10 C s + 22 -0.679254 4 H s 37 -0.666036 8 H s + 30 0.573069 6 C s 20 -0.493869 3 H s + 47 0.492293 10 C py 31 0.466536 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.628801D-01 + MO Center= -4.3D-01, 8.4D-01, -4.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.201353 11 H s 22 0.891008 4 H s + 46 0.879676 10 C px 52 -0.820412 12 H s + 7 0.695774 1 C px 48 -0.379902 10 C pz + 47 -0.377938 10 C py 39 -0.355817 9 H s + 37 -0.348382 8 H s 24 -0.341930 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.717280D-01 + MO Center= -1.7D-01, -7.6D-01, 5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.042374 5 H s 8 0.960868 1 C py + 35 0.906042 7 H s 22 -0.859036 4 H s + 37 -0.752441 8 H s 32 0.601076 6 C py + 33 -0.391159 6 C pz 52 -0.269733 12 H s + 4 0.260014 1 C py 47 0.255652 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.818922D-01 + MO Center= -6.7D-01, 2.6D-01, -2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.718403 1 C s 45 -1.200044 10 C s + 20 -1.039199 3 H s 50 1.030265 11 H s + 52 0.720733 12 H s 22 -0.712074 4 H s + 24 -0.549968 5 H s 47 -0.542244 10 C py + 37 0.321019 8 H s 30 -0.314542 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.041387D-01 + MO Center= 7.7D-01, -5.6D-02, 1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.500660 6 C s 45 -1.379006 10 C s + 37 -1.000197 8 H s 35 -0.949555 7 H s + 52 0.830592 12 H s 20 0.752723 3 H s + 15 0.647263 2 C s 50 0.594801 11 H s + 6 -0.551569 1 C s 9 0.535467 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.103154D-01 + MO Center= -6.7D-01, -8.5D-01, 4.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.296371 3 H s 9 1.178645 1 C pz + 30 -1.184244 6 C s 22 -0.845524 4 H s + 24 -0.808606 5 H s 37 0.646540 8 H s + 35 0.605249 7 H s 15 0.473429 2 C s + 18 -0.318607 2 C pz 5 0.304672 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.446648D-01 + MO Center= 2.5D-01, -2.0D-01, 3.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.003424 7 H s 24 0.934184 5 H s + 52 -0.891316 12 H s 46 0.853482 10 C px + 50 0.805826 11 H s 37 0.794772 8 H s + 22 -0.707309 4 H s 7 -0.697016 1 C px + 32 -0.633992 6 C py 6 -0.579373 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.618996D-01 + MO Center= -3.6D-01, -2.4D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.913203 2 C s 6 -1.184504 1 C s + 7 -0.991331 1 C px 45 -0.900441 10 C s + 47 0.868874 10 C py 30 -0.787124 6 C s + 8 -0.764412 1 C py 16 -0.746070 2 C px + 35 0.660496 7 H s 31 0.536903 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.580925D-01 + MO Center= 3.4D-01, 2.0D-01, -3.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.894199 2 C py 45 -1.718939 10 C s + 47 1.612423 10 C py 16 1.591027 2 C px + 32 -1.346346 6 C py 15 1.275592 2 C s + 7 1.175479 1 C px 6 1.059373 1 C s + 37 1.043852 8 H s 35 -0.980324 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.290307D-01 + MO Center= 9.9D-01, -4.8D-01, 2.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.774176 6 C s 16 -2.452619 2 C px + 31 -2.450566 6 C px 15 -1.956261 2 C s + 17 1.741729 2 C py 32 1.059830 6 C py + 46 0.867716 10 C px 8 -0.853598 1 C py + 18 -0.845930 2 C pz 47 0.781566 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.456032D-01 + MO Center= -5.0D-01, 5.3D-02, -9.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.585435 1 C py 46 -0.505422 10 C px + 4 -0.461522 1 C py 42 0.415037 10 C px + 23 0.384246 5 H s 47 -0.376879 10 C py + 9 -0.347989 1 C pz 43 0.333727 10 C py + 27 -0.314545 6 C px 21 -0.296109 4 H s + + + center of mass + -------------- + x = 0.12283882 y = -0.16782213 z = 0.06590702 + + moments of inertia (a.u.) + ------------------ + 194.379064566073 -19.419564894192 -11.132120683805 + -19.419564894192 229.255026639651 55.975672586259 + -11.132120683805 55.975672586259 348.711779623825 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.289969 -1.688287 -1.688287 3.086606 + 1 0 1 0 0.120117 2.773949 2.773949 -5.427780 + 1 0 0 1 -0.044405 -0.854138 -0.854138 1.663871 + + 2 2 0 0 -19.637906 -72.146524 -72.146524 124.655141 + 2 1 1 0 0.749769 -6.225001 -6.225001 13.199772 + 2 1 0 1 -0.355835 -3.351902 -3.351902 6.347969 + 2 0 2 0 -19.608320 -60.977776 -60.977776 102.347231 + 2 0 1 1 0.191640 17.380993 17.380993 -34.570346 + 2 0 0 2 -21.057467 -24.580179 -24.580179 28.102891 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.310043 -1.463242 0.314275 -0.001609 -0.000761 -0.007157 + 2 C 0.235958 -0.170707 0.186043 -0.011211 0.032675 -0.050401 + 3 H -2.876143 -2.173657 -1.528635 0.001040 0.001048 0.007167 + 4 H -3.780015 -0.179567 0.949952 0.004245 -0.005176 -0.002668 + 5 H -2.233017 -3.048596 1.602837 -0.000253 0.006786 -0.004763 + 6 C 2.402203 -1.337889 0.764790 -0.004264 -0.001438 -0.025386 + 7 H 2.414846 -2.946486 1.979340 -0.001573 0.019682 0.004361 + 8 H 4.170281 -0.320056 0.579165 -0.002815 0.000677 -0.000703 + 9 H 0.606970 0.350507 -2.773562 0.026094 -0.085328 -0.002594 + 10 C 0.306164 2.310278 -0.926118 -0.015792 0.020026 0.057941 + 11 H -1.169457 3.627236 -0.275167 0.006586 0.008790 0.026287 + 12 H 2.147455 3.232191 -0.904001 -0.000448 0.003019 -0.002085 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.25640134739581 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 202.3 + Time prior to 1st pass: 202.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.894D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3227481544 -2.77D+02 7.46D-04 1.09D-03 202.8 + d= 0,ls=0.0,diis 2 -156.3229654251 -2.17D-04 1.69D-04 2.96D-05 203.1 + d= 0,ls=0.0,diis 3 -156.3229661752 -7.50D-07 8.26D-05 3.14D-05 203.4 + d= 0,ls=0.0,diis 4 -156.3229699433 -3.77D-06 2.67D-05 1.20D-06 203.7 + d= 0,ls=0.0,diis 5 -156.3229700686 -1.25D-07 9.20D-06 4.18D-07 204.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3229701229 -5.43D-08 1.71D-06 4.25D-09 204.3 + d= 0,ls=0.0,diis 7 -156.3229701236 -7.58D-10 6.48D-07 2.47D-10 204.6 + + + Total DFT energy = -156.322970123635 + One electron energy = -447.848782695706 + Coulomb energy = 195.188576745506 + Exchange-Corr. energy = -24.598545811110 + Nuclear repulsion energy = 120.935781637675 + + Numeric. integr. density = 31.999980425612 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008871D+01 + MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985396 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.203273D-01 + MO Center= 1.2D-01, -1.3D-02, -2.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.353266 2 C s 45 0.256328 10 C s + 6 0.202309 1 C s 30 0.170226 6 C s + 11 0.169168 2 C s 10 -0.165740 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.966110D-01 + MO Center= -6.8D-01, -2.6D-01, -1.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.544371 1 C s 45 -0.349221 10 C s + 1 -0.177631 1 C s 2 0.167743 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.746298D-01 + MO Center= 6.0D-01, -1.0D-01, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.419902 6 C s 45 -0.361563 10 C s + 26 0.176416 6 C s 25 -0.169133 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.199456D-01 + MO Center= 3.4D-01, 3.2D-02, 9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466493 2 C s 30 -0.256852 6 C s + 45 -0.254091 10 C s 43 -0.187372 10 C py + 6 -0.181414 1 C s 27 -0.158654 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.640859D-01 + MO Center= -2.6D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.190271 10 C py 49 0.167957 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.483646D-01 + MO Center= 3.0D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.198594 6 C px 42 -0.193543 10 C px + 4 0.190766 1 C py 12 -0.188646 2 C px + 30 0.175282 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.335566D-01 + MO Center= -3.9D-02, -3.1D-01, 9.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216212 6 C py 44 0.166386 10 C pz + 21 0.156929 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.940829D-01 + MO Center= -7.1D-01, -3.0D-01, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.300604 1 C pz 9 0.239616 1 C pz + 19 -0.207351 3 H s 20 -0.189859 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.709781D-01 + MO Center= -3.6D-01, -4.4D-01, 2.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242742 1 C py 23 -0.200104 5 H s + 8 0.197958 1 C py 24 -0.186808 5 H s + 27 -0.179985 6 C px 42 0.157837 10 C px + 21 0.155389 4 H s 22 0.150588 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.496013D-01 + MO Center= 1.2D-01, 1.9D-01, -5.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.259021 2 C px 3 0.248859 1 C px + 42 0.213049 10 C px 52 0.195845 12 H s + 7 0.193520 1 C px 27 0.185683 6 C px + 46 0.175088 10 C px 51 0.172833 12 H s + 16 -0.164080 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.275106D-01 + MO Center= 3.0D-01, 1.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.272265 2 C py 44 0.237173 10 C pz + 17 0.201944 2 C py 48 0.197269 10 C pz + 39 -0.171355 9 H s 43 -0.166987 10 C py + 29 0.163877 6 C pz 35 0.162832 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.244192D-01 + MO Center= 6.5D-01, -3.0D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.316247 6 C pz 18 0.314340 2 C pz + 14 0.286087 2 C pz 29 0.282978 6 C pz + 32 0.217997 6 C py 28 0.203931 6 C py + 39 0.189399 9 H s 44 -0.161239 10 C pz + 48 -0.159023 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.071327D-02 + MO Center= 4.8D-01, -4.0D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.621195 2 C pz 33 -0.528144 6 C pz + 20 0.400685 3 H s 14 0.351100 2 C pz + 39 0.334864 9 H s 32 -0.331188 6 C py + 29 -0.265166 6 C pz 17 0.230836 2 C py + 50 -0.184717 11 H s 22 -0.173643 4 H s + + Vector 18 Occ=0.000000D+00 E= 8.593226D-02 + MO Center= -1.1D-01, 6.5D-01, -9.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.145084 10 C s 39 1.123217 9 H s + 50 0.615160 11 H s 48 0.580021 10 C pz + 6 -0.566699 1 C s 22 0.405306 4 H s + 20 0.395714 3 H s 30 -0.309142 6 C s + 7 0.295828 1 C px 15 -0.228951 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.380695D-01 + MO Center= 2.9D-01, -1.2D-01, 1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.174349 1 C s 52 -0.991646 12 H s + 24 -0.985584 5 H s 37 -0.680712 8 H s + 30 0.588791 6 C s 46 0.565511 10 C px + 31 0.484831 6 C px 35 -0.468264 7 H s + 39 0.412291 9 H s 47 0.376423 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.699687D-01 + MO Center= 4.8D-01, -2.4D-02, 2.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907222 7 H s 37 -0.783678 8 H s + 50 0.768615 11 H s 52 -0.747132 12 H s + 46 0.641807 10 C px 24 0.627485 5 H s + 32 0.547885 6 C py 48 -0.479639 10 C pz + 7 0.461852 1 C px 8 0.433914 1 C py + + Vector 21 Occ=0.000000D+00 E= 1.725378D-01 + MO Center= -1.0D+00, -1.2D-01, 1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.401174 4 H s 6 -0.940418 1 C s + 8 -0.799071 1 C py 39 -0.618671 9 H s + 24 -0.608038 5 H s 50 0.503312 11 H s + 7 0.492672 1 C px 45 0.472068 10 C s + 47 -0.455889 10 C py 35 -0.435409 7 H s + + Vector 22 Occ=0.000000D+00 E= 1.835552D-01 + MO Center= -5.9D-01, 2.7D-01, -2.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.529678 1 C s 50 1.201041 11 H s + 20 -1.048355 3 H s 45 -1.007503 10 C s + 47 -0.667216 10 C py 24 -0.615927 5 H s + 52 0.522863 12 H s 30 -0.428946 6 C s + 48 -0.427470 10 C pz 37 0.405505 8 H s + + Vector 23 Occ=0.000000D+00 E= 2.019921D-01 + MO Center= 1.2D+00, -8.0D-02, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.796894 6 C s 45 -1.266413 10 C s + 37 -1.131984 8 H s 35 -1.061781 7 H s + 52 0.854749 12 H s 50 0.562554 11 H s + 6 -0.549822 1 C s 17 0.358290 2 C py + 31 0.346624 6 C px 15 0.342578 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.098171D-01 + MO Center= -1.2D+00, -6.2D-01, -2.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.437417 3 H s 9 1.254884 1 C pz + 22 -0.919820 4 H s 24 -0.693907 5 H s + 15 0.552015 2 C s 45 -0.478364 10 C s + 50 0.471127 11 H s 30 -0.453703 6 C s + 39 -0.420692 9 H s 18 -0.366746 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.393475D-01 + MO Center= 1.5D-01, -2.9D-01, 3.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.044760 5 H s 35 -0.957426 7 H s + 52 -0.878681 12 H s 46 0.813522 10 C px + 50 0.736904 11 H s 22 -0.707195 4 H s + 37 0.705959 8 H s 7 -0.633569 1 C px + 8 0.631397 1 C py 6 -0.556703 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.629527D-01 + MO Center= -3.5D-01, -1.5D-01, 3.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.944001 2 C s 6 -1.144158 1 C s + 7 -1.016738 1 C px 45 -1.009605 10 C s + 47 0.969787 10 C py 30 -0.754759 6 C s + 16 -0.709154 2 C px 8 -0.694922 1 C py + 35 0.457935 7 H s 31 0.453024 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.500602D-01 + MO Center= 3.3D-01, 5.6D-02, -1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.864572 2 C py 45 -1.597942 10 C s + 16 1.483728 2 C px 47 1.422734 10 C py + 32 -1.295538 6 C py 7 1.210278 1 C px + 6 1.129808 1 C s 37 1.115864 8 H s + 35 -1.059021 7 H s 15 0.781011 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.345211D-01 + MO Center= 1.0D+00, -5.5D-01, 3.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.910369 6 C s 16 -2.563479 2 C px + 31 -2.495820 6 C px 15 -2.244038 2 C s + 17 1.526973 2 C py 32 1.141841 6 C py + 18 -0.990343 2 C pz 8 -0.857804 1 C py + 46 0.849956 10 C px 33 -0.820342 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.466796D-01 + MO Center= -5.2D-01, 1.2D-01, -1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.595190 1 C py 46 -0.545266 10 C px + 4 -0.465158 1 C py 42 0.453410 10 C px + 47 -0.431129 10 C py 9 -0.380026 1 C pz + 23 0.373711 5 H s 15 -0.365132 2 C s + 51 0.323190 12 H s 43 0.300760 10 C py + + + center of mass + -------------- + x = 0.14002376 y = -0.20198822 z = 0.07789043 + + moments of inertia (a.u.) + ------------------ + 199.574242672840 -21.670755371174 -16.084315528349 + -21.670755371174 236.314848047962 64.535971307991 + -16.084315528349 64.535971307991 342.813727267357 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.205678 -1.865260 -1.865260 3.524841 + 1 0 1 0 0.078058 3.188556 3.188556 -6.299055 + 1 0 0 1 -0.047669 -1.008566 -1.008566 1.969462 + + 2 2 0 0 -19.368171 -71.408201 -71.408201 123.448231 + 2 1 1 0 0.576159 -6.886780 -6.886780 14.349719 + 2 1 0 1 -0.181724 -4.865359 -4.865359 9.548994 + 2 0 2 0 -19.512908 -60.208162 -60.208162 100.903416 + 2 0 1 1 -0.052434 20.135565 20.135565 -40.323564 + 2 0 0 2 -20.805591 -27.231613 -27.231613 33.657634 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.282161 -1.508215 0.327816 -0.001627 -0.001051 -0.006016 + 2 C 0.266218 -0.223607 0.214858 -0.006516 0.017681 -0.042667 + 3 H -2.896227 -2.132777 -1.538381 -0.000026 0.000164 0.005682 + 4 H -3.726339 -0.230854 1.045367 0.003719 -0.003915 -0.002318 + 5 H -2.200959 -3.150210 1.550510 0.000155 0.005878 -0.003545 + 6 C 2.402688 -1.324402 0.931889 -0.003928 -0.001782 -0.018290 + 7 H 2.392045 -2.984478 2.088820 -0.002267 0.015563 0.003177 + 8 H 4.187281 -0.335751 0.754232 -0.002269 0.000285 -0.000631 + 9 H 0.335707 0.842001 -2.929990 0.019386 -0.071060 -0.004038 + 10 C 0.335183 2.220411 -1.074455 -0.011310 0.025627 0.046342 + 11 H -1.087578 3.574133 -0.357490 0.004738 0.009576 0.024578 + 12 H 2.189345 3.133763 -1.044258 -0.000055 0.003035 -0.002273 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.32297012363506 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 205.2 + Time prior to 1st pass: 205.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.932D+05 #integrals = 8.865D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3613081282 -2.77D+02 3.26D-04 2.34D-04 206.0 + d= 0,ls=0.0,diis 2 -156.3613488215 -4.07D-05 7.35D-05 6.13D-06 206.3 + d= 0,ls=0.0,diis 3 -156.3613486871 1.34D-07 4.24D-05 8.38D-06 206.7 + d= 0,ls=0.0,diis 4 -156.3613496964 -1.01D-06 1.28D-05 4.15D-07 207.0 + d= 0,ls=0.0,diis 5 -156.3613497474 -5.10D-08 3.44D-06 6.30D-08 207.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3613497555 -8.08D-09 5.56D-07 3.83D-10 207.5 + d= 0,ls=0.0,diis 7 -156.3613497555 -6.58D-11 2.10D-07 3.44D-11 207.8 + + + Total DFT energy = -156.361349755533 + One electron energy = -446.555032787944 + Coulomb energy = 194.556827271941 + Exchange-Corr. energy = -24.610339526389 + Nuclear repulsion energy = 120.247195286859 + + Numeric. integr. density = 32.000009464540 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009582D+01 + MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985253 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.102356D-01 + MO Center= 1.2D-01, -7.8D-02, 1.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333716 2 C s 45 0.255502 10 C s + 6 0.221587 1 C s 30 0.189198 6 C s + 11 0.171058 2 C s 10 -0.163173 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.931131D-01 + MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512111 1 C s 45 -0.410643 10 C s + 1 -0.166754 1 C s 2 0.157315 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.776293D-01 + MO Center= 5.1D-01, -1.7D-01, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.417449 6 C s 45 -0.335882 10 C s + 6 -0.216877 1 C s 26 0.175681 6 C s + 25 -0.167225 6 C s 12 0.154018 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.180856D-01 + MO Center= 4.2D-01, -2.1D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469131 2 C s 30 -0.270172 6 C s + 45 -0.215332 10 C s 6 -0.183883 1 C s + 27 -0.177773 6 C px 43 -0.152592 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.524465D-01 + MO Center= 1.8D-01, 4.1D-02, 3.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.194897 10 C py 49 0.158858 11 H s + 28 -0.155114 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.461991D-01 + MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.204684 2 C px 42 0.196122 10 C px + 4 -0.171649 1 C py 27 -0.168911 6 C px + + Vector 11 Occ=2.000000D+00 E=-4.391589D-01 + MO Center= -1.6D-01, 6.1D-02, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.231319 10 C pz 38 -0.161821 9 H s + 48 0.161454 10 C pz 4 0.154478 1 C py + 13 0.152219 2 C py + + Vector 12 Occ=2.000000D+00 E=-3.923518D-01 + MO Center= -8.9D-01, -1.5D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295443 1 C pz 9 0.234759 1 C pz + 19 -0.203176 3 H s 20 -0.186067 3 H s + 44 -0.160298 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.695634D-01 + MO Center= -3.7D-01, -5.3D-01, 2.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.227742 1 C py 23 -0.205463 5 H s + 24 -0.193499 5 H s 8 0.185881 1 C py + 27 -0.182364 6 C px 3 -0.151564 1 C px + 42 0.150837 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.532924D-01 + MO Center= 1.3D-01, 4.8D-01, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.260543 10 C px 12 0.249490 2 C px + 46 -0.218236 10 C px 3 -0.211123 1 C px + 52 -0.193512 12 H s 51 -0.185892 12 H s + 27 -0.170668 6 C px 7 -0.164066 1 C px + 16 0.154543 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.329032D-01 + MO Center= 3.8D-01, -1.4D-01, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.264731 2 C py 43 -0.205651 10 C py + 44 0.198993 10 C pz 17 0.187829 2 C py + 35 0.178580 7 H s 28 -0.161835 6 C py + 34 0.161319 7 H s 48 0.156141 10 C pz + 47 -0.151894 10 C py + + Vector 16 Occ=2.000000D+00 E=-2.380730D-01 + MO Center= 6.1D-01, -3.8D-01, 2.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317312 6 C pz 18 0.292079 2 C pz + 29 0.289622 6 C pz 14 0.283630 2 C pz + 32 0.202953 6 C py 28 0.192313 6 C py + + Vector 17 Occ=0.000000D+00 E= 4.012908D-02 + MO Center= 5.2D-01, -3.8D-01, 2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.569158 2 C pz 33 -0.535164 6 C pz + 32 -0.344180 6 C py 14 0.335265 2 C pz + 20 0.331911 3 H s 29 -0.281597 6 C pz + 17 0.276938 2 C py 39 0.261064 9 H s + 50 -0.229207 11 H s 22 -0.225006 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.153928D-01 + MO Center= -2.9D-01, 2.3D-01, -3.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.293399 10 C s 6 1.143892 1 C s + 39 -0.835228 9 H s 50 -0.671212 11 H s + 20 -0.646102 3 H s 22 -0.635640 4 H s + 30 0.571584 6 C s 52 -0.549511 12 H s + 24 -0.525829 5 H s 37 -0.452654 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.495286D-01 + MO Center= 1.9D-01, 1.4D-01, -1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.913776 12 H s 24 0.905789 5 H s + 46 -0.777451 10 C px 39 -0.731480 9 H s + 37 0.564516 8 H s 50 -0.541151 11 H s + 30 -0.450974 6 C s 8 0.443933 1 C py + 31 -0.440299 6 C px 35 0.424585 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.694602D-01 + MO Center= 4.8D-01, -5.4D-01, 4.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.014430 7 H s 37 -0.909402 8 H s + 24 0.735737 5 H s 8 0.676742 1 C py + 32 0.661975 6 C py 52 -0.497799 12 H s + 22 -0.495127 4 H s 31 0.396150 6 C px + 50 0.382945 11 H s 46 0.379221 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.813370D-01 + MO Center= -8.2D-01, 8.0D-02, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750183 1 C s 45 -1.323093 10 C s + 22 -1.161870 4 H s 39 0.830296 9 H s + 20 -0.805738 3 H s 52 0.767488 12 H s + 24 -0.496978 5 H s 7 -0.473261 1 C px + 48 0.360040 10 C pz 50 0.307199 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.894436D-01 + MO Center= -4.1D-01, 3.4D-01, -3.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.197128 11 H s 39 -0.816584 9 H s + 20 -0.785310 3 H s 48 -0.747413 10 C pz + 47 -0.709557 10 C py 6 0.645617 1 C s + 30 -0.648787 6 C s 8 -0.515930 1 C py + 22 0.515922 4 H s 24 -0.513676 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.988654D-01 + MO Center= 1.0D+00, -1.8D-01, 4.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.754634 6 C s 45 -1.076058 10 C s + 37 -1.058375 8 H s 35 -1.031296 7 H s + 52 0.783018 12 H s 6 -0.590330 1 C s + 50 0.569840 11 H s 24 0.458622 5 H s + 22 0.377571 4 H s 16 -0.363713 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.088893D-01 + MO Center= -1.1D+00, -1.9D-01, -4.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.332219 3 H s 9 1.094305 1 C pz + 22 -0.927090 4 H s 39 -0.761836 9 H s + 50 0.755714 11 H s 48 -0.617355 10 C pz + 15 0.409031 2 C s 24 -0.375848 5 H s + 45 -0.363359 10 C s 47 -0.330488 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.359292D-01 + MO Center= 1.7D-01, -2.7D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.105827 5 H s 52 -0.963242 12 H s + 35 -0.852671 7 H s 46 0.819114 10 C px + 37 0.691777 8 H s 8 0.654490 1 C py + 50 0.653068 11 H s 22 -0.626201 4 H s + 45 0.591763 10 C s 7 -0.558353 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.580956D-01 + MO Center= -2.7D-01, -4.6D-02, -7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.914142 2 C s 45 -1.115302 10 C s + 6 -1.066062 1 C s 47 1.008284 10 C py + 7 -0.969554 1 C px 30 -0.758544 6 C s + 8 -0.628617 1 C py 16 -0.620805 2 C px + 31 0.363872 6 C px 48 -0.357542 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.464787D-01 + MO Center= 2.9D-01, -7.8D-02, 6.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.836790 2 C py 16 1.395298 2 C px + 45 -1.377802 10 C s 7 1.268104 1 C px + 32 -1.231465 6 C py 47 1.236999 10 C py + 6 1.153558 1 C s 37 1.129714 8 H s + 35 -1.106779 7 H s 18 -0.755060 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.385387D-01 + MO Center= 1.1D+00, -5.7D-01, 4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.911381 6 C s 16 -2.562587 2 C px + 31 -2.458403 6 C px 15 -2.322252 2 C s + 17 1.363213 2 C py 18 -1.176577 2 C pz + 32 1.140664 6 C py 33 -1.046858 6 C pz + 8 -0.850700 1 C py 46 0.833753 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.477167D-01 + MO Center= -4.6D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.602273 1 C py 46 -0.602717 10 C px + 42 0.473903 10 C px 4 -0.465861 1 C py + 47 -0.382286 10 C py 9 -0.374722 1 C pz + 15 -0.363925 2 C s 23 0.364300 5 H s + 51 0.350990 12 H s 5 0.272747 1 C pz + + + center of mass + -------------- + x = 0.15772108 y = -0.23148902 z = 0.08769704 + + moments of inertia (a.u.) + ------------------ + 208.149967855178 -23.681919737021 -21.336176465901 + -23.681919737021 244.038629756214 72.461493112756 + -21.336176465901 72.461493112756 339.777716198565 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.168849 -2.072496 -2.072496 3.976143 + 1 0 1 0 0.064798 3.558078 3.558078 -7.051359 + 1 0 0 1 -0.072237 -1.145889 -1.145889 2.219542 + + 2 2 0 0 -19.216300 -70.791514 -70.791514 122.366728 + 2 1 1 0 0.466327 -7.379887 -7.379887 15.226102 + 2 1 0 1 0.015016 -6.479202 -6.479202 12.973421 + 2 0 2 0 -19.504404 -60.320422 -60.320422 101.136441 + 2 0 1 1 -0.410974 22.706070 22.706070 -45.823115 + 2 0 0 2 -20.469674 -30.096129 -30.096129 39.722583 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.253450 -1.557949 0.337694 -0.001138 -0.000840 -0.003072 + 2 C 0.301512 -0.278867 0.200386 -0.003302 0.007073 -0.021040 + 3 H -2.920253 -2.089612 -1.546039 0.000018 -0.000046 0.003325 + 4 H -3.665669 -0.287776 1.148168 0.002171 -0.002222 -0.001436 + 5 H -2.164997 -3.257891 1.492922 -0.000060 0.003278 -0.001774 + 6 C 2.402212 -1.312520 1.102967 -0.002813 -0.000713 -0.009998 + 7 H 2.364691 -3.020639 2.210520 -0.001522 0.008321 0.001504 + 8 H 4.205452 -0.352990 0.945037 -0.001423 0.000068 -0.000407 + 9 H 0.049945 1.311758 -3.106882 0.010127 -0.033168 0.001169 + 10 C 0.361914 2.163061 -1.190922 -0.005041 0.012595 0.019783 + 11 H -1.003253 3.531996 -0.426011 0.003632 0.004541 0.013721 + 12 H 2.237097 3.031441 -1.198921 -0.000650 0.001112 -0.001776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36134975553273 + neb: sum0,sum0_old= 3.9442935136425758E-002 5.0742509305371032E-002 1 T 0.10000000000000002 + + neb: Path Energy # 4 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36139448822587 + neb: 3 -156.32319793252302 + neb: 4 -156.25682370200218 + neb: 5 -156.19412631724208 + neb: 6 -156.19385756202371 + neb: 7 -156.25640134739581 + neb: 8 -156.32297012363506 + neb: 9 -156.36134975553273 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36139448822587 +C -1.285496 -0.659285 0.128028 +C 0.016941 0.105894 0.029516 +H -1.466749 -1.244828 -0.778413 +H -2.125746 0.018245 0.269618 +H -1.260772 -1.360768 0.965592 +C 1.245506 -0.727647 -0.063873 +H 1.331612 -1.432752 0.776136 +H 2.159282 -0.129173 -0.114340 +H 1.038424 -1.109250 -1.097565 +C 0.075579 1.429510 -0.057705 +H -0.799898 2.044832 0.069041 +H 1.026444 1.943373 -0.142482 + 12 + energy= -156.32319793252302 +C -1.271550 -0.684677 0.138670 +C 0.028224 0.081981 0.053257 +H -1.479186 -1.223198 -0.787053 +H -2.097822 -0.008031 0.325439 +H -1.241297 -1.422071 0.938987 +C 1.247091 -0.725320 0.006019 +H 1.315829 -1.462807 0.827508 +H 2.168991 -0.137038 -0.013320 +H 0.901116 -0.843470 -1.159960 +C 0.092521 1.393497 -0.139358 +H -0.761496 2.020495 0.017123 +H 1.052707 1.888793 -0.223760 + 12 + energy= -156.25682370200218 +C -1.258914 -0.709522 0.146429 +C 0.045426 0.050930 0.055981 +H -1.492061 -1.203257 -0.793773 +H -2.070630 -0.032516 0.376997 +H -1.223095 -1.477589 0.913587 +C 1.257654 -0.723877 0.098125 +H 1.303658 -1.491037 0.887498 +H 2.180570 -0.144858 0.079456 +H 0.752944 -0.583528 -1.234725 +C 0.108033 1.358279 -0.219428 +H -0.725142 1.996585 -0.028195 +H 1.076684 1.838542 -0.298398 + 12 + energy= -156.19412631724208 +C -1.247759 -0.732834 0.151495 +C 0.073888 0.003618 0.034979 +H -1.504528 -1.185928 -0.798533 +H -2.045645 -0.053652 0.421575 +H -1.207132 -1.524991 0.891059 +C 1.274778 -0.727554 0.208384 +H 1.294732 -1.516740 0.949006 +H 2.192058 -0.153044 0.159966 +H 0.595940 -0.328030 -1.304878 +C 0.122920 1.327658 -0.301525 +H -0.692204 1.974334 -0.065697 +H 1.098081 1.795313 -0.362280 + 12 + energy= -156.19385756202371 +C -1.236122 -0.753502 0.157828 +C 0.107751 -0.056582 0.052810 +H -1.513739 -1.169610 -0.803192 +H -2.024087 -0.071876 0.458761 +H -1.195488 -1.565614 0.871778 +C 1.274801 -0.718476 0.316572 +H 1.287474 -1.539222 0.997766 +H 2.199433 -0.161464 0.226913 +H 0.455292 -0.077711 -1.380565 +C 0.141774 1.285207 -0.399643 +H -0.658798 1.949669 -0.100561 +H 1.116835 1.757334 -0.414915 + 12 + energy= -156.25640134739581 +C -1.222422 -0.774314 0.166307 +C 0.124863 -0.090334 0.098450 +H -1.521989 -1.150249 -0.808919 +H -2.000297 -0.095023 0.502693 +H -1.181661 -1.613247 0.848184 +C 1.271190 -0.707980 0.404709 +H 1.277881 -1.559213 1.047421 +H 2.206817 -0.169367 0.306481 +H 0.321195 0.185480 -1.467705 +C 0.162015 1.222546 -0.490080 +H -0.618850 1.919450 -0.145612 +H 1.136384 1.710401 -0.478376 + 12 + energy= -156.32297012363506 +C -1.207667 -0.798113 0.173473 +C 0.140876 -0.118328 0.113698 +H -1.532617 -1.128617 -0.814076 +H -1.971893 -0.122163 0.553184 +H -1.164697 -1.667019 0.820494 +C 1.271447 -0.700843 0.493134 +H 1.265815 -1.579317 1.105356 +H 2.215813 -0.177672 0.399122 +H 0.177648 0.445568 -1.550484 +C 0.177371 1.174990 -0.568577 +H -0.575521 1.891349 -0.189175 +H 1.158551 1.658315 -0.552597 + 12 + energy= -156.36134975553273 +C -1.192474 -0.824431 0.178700 +C 0.159553 -0.147570 0.106040 +H -1.545331 -1.105774 -0.818128 +H -1.939788 -0.152284 0.607584 +H -1.145666 -1.724001 0.790020 +C 1.271196 -0.694556 0.583665 +H 1.251340 -1.598453 1.169756 +H 2.225428 -0.186794 0.500092 +H 0.026430 0.694152 -1.644090 +C 0.191516 1.144642 -0.630209 +H -0.530898 1.869051 -0.225435 +H 1.183820 1.604169 -0.634441 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 258 3.9546047184738371E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 4 -156.293943 -156.194126 -156.373243 -156.193858 0.39546 0.00552 0.00332 0.05871 3093.2 + + + neb: iteration # 5 5 + neb: using fixed point + neb: ||,= 0.12793858601853658 0.23857755306841649 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 208.6 + Time prior to 1st pass: 208.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3623155747 -2.77D+02 3.20D-04 2.10D-04 209.1 + d= 0,ls=0.0,diis 2 -156.3623524139 -3.68D-05 7.16D-05 5.62D-06 209.4 + d= 0,ls=0.0,diis 3 -156.3623524022 1.17D-08 3.79D-05 6.95D-06 209.7 + d= 0,ls=0.0,diis 4 -156.3623532356 -8.33D-07 1.16D-05 3.03D-07 210.0 + d= 0,ls=0.0,diis 5 -156.3623532703 -3.47D-08 3.47D-06 6.74D-08 210.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3623532790 -8.73D-09 5.14D-07 2.91D-10 210.6 + d= 0,ls=0.0,diis 7 -156.3623532791 -5.45D-11 1.64D-07 2.16D-11 210.9 + + + Total DFT energy = -156.362353279091 + One electron energy = -446.506987058814 + Coulomb energy = 194.533272619293 + Exchange-Corr. energy = -24.610620830971 + Nuclear repulsion energy = 120.221981991401 + + Numeric. integr. density = 32.000008163410 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009604D+01 + MO Center= 7.6D-02, 1.4D+00, -5.7D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985247 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.099215D-01 + MO Center= 6.8D-02, 1.1D-02, -8.3D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333474 2 C s 30 0.254417 6 C s + 6 0.222276 1 C s 45 0.190221 10 C s + 11 0.171026 2 C s 10 -0.163091 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.928530D-01 + MO Center= -3.0D-01, -5.9D-01, 3.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512125 1 C s 30 -0.410086 6 C s + 1 -0.166769 1 C s 2 0.157347 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.778738D-01 + MO Center= 1.8D-01, 4.2D-01, -1.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416993 10 C s 30 -0.338426 6 C s + 6 -0.215976 1 C s 13 0.201578 2 C py + 41 0.175275 10 C s 40 -0.166838 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.179215D-01 + MO Center= 8.0D-02, 3.9D-01, 1.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469624 2 C s 45 -0.271218 10 C s + 30 -0.213190 6 C s 43 -0.207541 10 C py + 6 -0.184489 1 C s 27 -0.152874 6 C px + 3 0.151905 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.521105D-01 + MO Center= 1.7D-01, 7.4D-02, 4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.230281 10 C px 12 0.175015 2 C px + 4 -0.157347 1 C py 34 -0.154014 7 H s + 29 -0.151450 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.459211D-01 + MO Center= 7.0D-02, 2.3D-01, -1.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233320 10 C py 13 0.231800 2 C py + 27 0.192816 6 C px 3 -0.183716 1 C px + 17 0.162216 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.394441D-01 + MO Center= 9.8D-02, -4.0D-01, -3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.240168 6 C pz 5 0.183184 1 C pz + 33 0.174964 6 C pz 38 -0.164448 9 H s + 42 0.152205 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.920115D-01 + MO Center= -4.8D-01, -8.9D-01, -2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.314225 1 C pz 9 0.249330 1 C pz + 29 -0.221010 6 C pz 19 -0.203285 3 H s + 20 -0.186560 3 H s 33 -0.183215 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.696869D-01 + MO Center= -6.3D-01, -7.5D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.279301 1 C py 8 0.222387 1 C py + 21 0.203360 4 H s 22 0.191136 4 H s + 42 0.179955 10 C px 27 -0.150872 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.538236D-01 + MO Center= 6.1D-01, -3.4D-01, -1.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.252647 6 C py 13 0.230339 2 C py + 32 -0.207596 6 C py 43 -0.200764 10 C py + 37 -0.195153 8 H s 36 -0.188159 8 H s + 3 -0.170103 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.327384D-01 + MO Center= 1.4D-01, 2.7D-01, -1.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.279026 2 C px 28 0.200496 6 C py + 3 -0.198038 1 C px 16 0.198288 2 C px + 27 -0.194596 6 C px 42 -0.190068 10 C px + 50 0.177930 11 H s 7 -0.162534 1 C px + 46 -0.160955 10 C px 49 0.160406 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.386281D-01 + MO Center= 4.7D-02, 6.3D-01, -5.6D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376953 10 C pz 44 0.348340 10 C pz + 18 0.315367 2 C pz 14 0.306806 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.992383D-02 + MO Center= -6.2D-03, 5.4D-01, -4.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.639708 2 C pz 48 -0.640363 10 C pz + 14 0.379831 2 C pz 20 0.337171 3 H s + 44 -0.335324 10 C pz 39 0.262316 9 H s + 35 -0.224809 7 H s 24 -0.221480 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.159226D-01 + MO Center= 1.6D-01, -5.9D-01, -9.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.284787 6 C s 6 1.163373 1 C s + 39 -0.805514 9 H s 35 -0.670427 7 H s + 20 -0.647028 3 H s 24 -0.643354 5 H s + 45 0.583380 10 C s 37 -0.564335 8 H s + 22 -0.544506 4 H s 52 -0.466067 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.503250D-01 + MO Center= 3.2D-01, -1.3D-01, -4.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.906214 8 H s 22 0.891791 4 H s + 32 -0.715844 6 C py 39 -0.719294 9 H s + 8 -0.587316 1 C py 35 -0.580903 7 H s + 52 0.561829 12 H s 47 -0.493367 10 C py + 31 -0.457231 6 C px 45 -0.445952 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.693768D-01 + MO Center= -2.1D-01, 7.0D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.011078 11 H s 52 -0.916490 12 H s + 46 0.839176 10 C px 22 0.740485 4 H s + 7 0.682291 1 C px 24 -0.493730 5 H s + 37 -0.492786 8 H s 31 0.475606 6 C px + 35 0.371258 7 H s 6 0.359362 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.816542D-01 + MO Center= -2.4D-01, -9.3D-01, 2.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.767695 1 C s 30 -1.367478 6 C s + 24 -1.123485 5 H s 20 -0.817738 3 H s + 39 0.817700 9 H s 37 0.761640 8 H s + 22 -0.535346 4 H s 8 -0.395703 1 C py + 35 0.389958 7 H s 33 0.287506 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.896058D-01 + MO Center= 1.6D-01, -7.0D-01, -4.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.130841 7 H s 33 1.037067 6 C pz + 39 0.856368 9 H s 20 0.786181 3 H s + 9 0.694078 1 C pz 45 0.691538 10 C s + 6 -0.583873 1 C s 24 -0.565778 5 H s + 18 -0.478617 2 C pz 22 0.478493 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.990284D-01 + MO Center= 3.7D-01, 9.0D-01, 1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.731907 10 C s 30 -1.060905 6 C s + 52 -1.036971 12 H s 50 -1.020498 11 H s + 37 0.784622 8 H s 6 -0.590181 1 C s + 35 0.587827 7 H s 17 -0.466427 2 C py + 22 0.457254 4 H s 33 -0.408026 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.088902D-01 + MO Center= -5.1D-01, -1.1D+00, -1.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.300668 3 H s 9 1.113460 1 C pz + 24 -0.919261 5 H s 39 -0.809747 9 H s + 35 0.781925 7 H s 33 -0.740340 6 C pz + 15 0.408149 2 C s 22 -0.357229 4 H s + 30 -0.334996 6 C s 5 0.288309 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.358481D-01 + MO Center= -1.3D-01, 2.5D-01, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.108683 4 H s 37 -0.964531 8 H s + 8 -0.883152 1 C py 50 -0.852010 11 H s + 32 0.824866 6 C py 52 0.687580 12 H s + 35 0.642086 7 H s 46 -0.632859 10 C px + 24 -0.619832 5 H s 30 0.599249 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.579071D-01 + MO Center= -9.0D-02, -3.6D-01, 1.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.905779 2 C s 30 -1.114843 6 C s + 31 1.078635 6 C px 6 -1.067217 1 C s + 7 -1.021500 1 C px 45 -0.755541 10 C s + 17 -0.687376 2 C py 8 -0.527800 1 C py + 47 0.373691 10 C py 39 0.356667 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.460104D-01 + MO Center= 1.4D-01, 1.7D-01, -8.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.408285 2 C px 46 -1.493604 10 C px + 30 -1.352088 6 C s 6 1.153406 1 C s + 52 1.136389 12 H s 50 -1.108354 11 H s + 31 1.001039 6 C px 7 0.980787 1 C px + 32 -0.978682 6 C py 8 0.887554 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.377223D-01 + MO Center= 7.8D-02, 1.2D+00, -5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.123260 2 C py 45 -2.918580 10 C s + 47 2.889966 10 C py 15 2.329332 2 C s + 31 -0.944291 6 C px 7 0.831797 1 C px + 37 0.671256 8 H s 22 0.620303 4 H s + 8 -0.471606 1 C py 30 0.461331 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.481502D-01 + MO Center= -2.7D-02, -6.3D-01, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.649437 6 C px 7 -0.511713 1 C px + 8 0.494500 1 C py 27 -0.474567 6 C px + 3 0.442528 1 C px 15 0.361239 2 C s + 21 -0.362872 4 H s 36 -0.352575 8 H s + 43 0.308749 10 C py 4 -0.304968 1 C py + + + center of mass + -------------- + x = 0.01685337 y = 0.01910525 z = 0.01449839 + + moments of inertia (a.u.) + ------------------ + 195.914400960499 -4.124946304703 15.256893533335 + -4.124946304703 213.794788007273 6.224263186448 + 15.256893533335 6.224263186448 382.725161905909 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.024624 -0.204240 -0.204240 0.383856 + 1 0 1 0 -0.192140 0.234390 0.234390 -0.660919 + 1 0 0 1 0.000345 -0.176274 -0.176274 0.352893 + + 2 2 0 0 -18.914228 -75.014033 -75.014033 131.113837 + 2 1 1 0 0.212591 -1.387643 -1.387643 2.987876 + 2 1 0 1 -0.055511 4.852788 4.852788 -9.761086 + 2 0 2 0 -19.541965 -68.382514 -68.382514 117.223064 + 2 0 1 1 -0.137771 1.810324 1.810324 -3.758418 + 2 0 0 2 -20.633945 -16.744236 -16.744236 12.854528 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429268 -1.246216 0.244882 -0.000063 -0.001777 -0.002690 + 2 C 0.028477 0.205880 0.066664 0.007172 -0.012123 -0.012103 + 3 H -2.771299 -2.351099 -1.472846 -0.001211 0.000747 0.002092 + 4 H -4.017751 0.033981 0.513512 0.003131 -0.001831 -0.000230 + 5 H -2.381042 -2.576965 1.824779 -0.000103 0.001703 -0.002437 + 6 C 2.351637 -1.373394 -0.127463 0.002253 -0.001559 0.018819 + 7 H 2.513151 -2.713481 1.457009 0.002316 0.006318 0.013241 + 8 H 4.080108 -0.243272 -0.209014 0.001013 -0.001747 -0.000598 + 9 H 1.969638 -2.097775 -2.069184 -0.019943 0.022467 -0.012672 + 10 C 0.142885 2.705542 -0.107288 0.000679 -0.006075 -0.008357 + 11 H -1.513511 3.866588 0.122770 0.005233 -0.004486 0.004948 + 12 H 1.942177 3.670221 -0.274901 -0.000477 -0.001638 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36235327909122 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 211.6 + Time prior to 1st pass: 211.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3265580028 -2.77D+02 7.28D-04 1.04D-03 212.2 + d= 0,ls=0.0,diis 2 -156.3267631004 -2.05D-04 1.87D-04 3.67D-05 212.6 + d= 0,ls=0.0,diis 3 -156.3267640283 -9.28D-07 8.67D-05 3.70D-05 212.8 + d= 0,ls=0.0,diis 4 -156.3267685838 -4.56D-06 2.04D-05 5.59D-07 213.2 + d= 0,ls=0.0,diis 5 -156.3267686347 -5.09D-08 8.11D-06 2.81D-07 213.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3267686714 -3.68D-08 1.66D-06 5.61D-09 213.8 + d= 0,ls=0.0,diis 7 -156.3267686723 -8.98D-10 5.91D-07 2.06D-10 214.1 + + + Total DFT energy = -156.326768672340 + One electron energy = -447.781789335833 + Coulomb energy = 195.157133070030 + Exchange-Corr. energy = -24.599930541395 + Nuclear repulsion energy = 120.897818134859 + + Numeric. integr. density = 31.999978647820 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008947D+01 + MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985390 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.197184D-01 + MO Center= 1.3D-01, -3.4D-02, -1.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.352263 2 C s 30 0.255805 6 C s + 6 0.203137 1 C s 45 0.172083 10 C s + 11 0.168904 2 C s 10 -0.165435 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.961335D-01 + MO Center= -5.2D-01, -5.6D-01, 8.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.545579 1 C s 30 -0.346334 6 C s + 1 -0.177924 1 C s 2 0.168013 1 C s + 12 -0.153103 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.750757D-01 + MO Center= 3.0D-01, 4.5D-01, -2.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.419248 10 C s 30 -0.367919 6 C s + 13 0.205589 2 C py 41 0.175561 10 C s + 40 -0.168322 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.191149D-01 + MO Center= 2.4D-01, 1.9D-01, 4.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468333 2 C s 45 -0.258729 10 C s + 30 -0.250517 6 C s 43 -0.184394 10 C py + 6 -0.182778 1 C s 27 -0.172186 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.634830D-01 + MO Center= 3.1D-01, -3.2D-01, 1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.212162 6 C pz 34 0.166329 7 H s + 42 -0.165371 10 C px 33 0.160426 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.476505D-01 + MO Center= 5.3D-02, 2.4D-01, 3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.237528 10 C py 13 0.230411 2 C py + 27 0.193175 6 C px 3 -0.174093 1 C px + 45 -0.173390 10 C s 17 0.172012 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.344095D-01 + MO Center= -1.8D-01, 4.1D-02, -1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.212677 10 C px 5 0.189446 1 C pz + 23 0.153022 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.940521D-01 + MO Center= -5.5D-01, -6.9D-01, -6.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295565 1 C pz 9 0.235681 1 C pz + 19 -0.210041 3 H s 29 -0.194205 6 C pz + 20 -0.192959 3 H s 33 -0.169683 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.711011D-01 + MO Center= -5.5D-01, -8.5D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.270034 1 C py 8 0.215540 1 C py + 21 0.194088 4 H s 42 0.187188 10 C px + 22 0.180196 4 H s 23 -0.160431 5 H s + 24 -0.156486 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.498365D-01 + MO Center= 3.5D-01, -2.0D-01, 5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.240162 1 C px 37 0.203468 8 H s + 12 -0.190092 2 C px 27 0.186021 6 C px + 7 0.183875 1 C px 36 0.181046 8 H s + 13 -0.173971 2 C py 28 0.156450 6 C py + 31 0.150708 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.267695D-01 + MO Center= 3.9D-01, -8.5D-04, -4.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.271416 6 C py 12 0.220378 2 C px + 32 0.214196 6 C py 16 0.168161 2 C px + 39 -0.165449 9 H s 50 0.165457 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.265780D-01 + MO Center= 1.5D-01, 5.7D-01, -1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.378180 10 C pz 44 0.345067 10 C pz + 18 0.307259 2 C pz 14 0.279909 2 C pz + 39 0.180492 9 H s + + Vector 17 Occ=0.000000D+00 E= 4.009805D-02 + MO Center= -2.5D-02, 4.9D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.663422 2 C pz 48 -0.622521 10 C pz + 20 0.406373 3 H s 14 0.381350 2 C pz + 39 0.327998 9 H s 44 -0.316999 10 C pz + 35 -0.175032 7 H s 24 -0.168881 5 H s + 45 0.162493 10 C s + + Vector 18 Occ=0.000000D+00 E= 9.099547D-02 + MO Center= 7.1D-01, -8.9D-01, -4.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.190564 6 C s 39 -1.101784 9 H s + 35 -0.659895 7 H s 6 0.635637 1 C s + 24 -0.447902 5 H s 32 -0.432273 6 C py + 20 -0.428955 3 H s 33 -0.398267 6 C pz + 45 0.336643 10 C s 8 -0.274126 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.389480D-01 + MO Center= 1.4D-01, 2.0D-01, 1.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.127234 1 C s 22 -0.988608 4 H s + 37 -0.985495 8 H s 52 -0.683130 12 H s + 45 0.584553 10 C s 31 0.542398 6 C px + 47 0.523961 10 C py 50 -0.461139 11 H s + 39 0.452616 9 H s 32 0.449716 6 C py + + Vector 20 Occ=0.000000D+00 E= 1.700214D-01 + MO Center= 8.3D-02, 5.4D-01, 8.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.969535 11 H s 52 -0.836203 12 H s + 46 0.790503 10 C px 22 0.741386 4 H s + 7 0.696293 1 C px 37 -0.676319 8 H s + 35 0.640518 7 H s 33 -0.495863 6 C pz + 31 0.436502 6 C px 39 -0.303122 9 H s + + Vector 21 Occ=0.000000D+00 E= 1.730190D-01 + MO Center= -4.5D-01, -9.9D-01, 3.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.418049 5 H s 6 -1.003022 1 C s + 8 0.762383 1 C py 39 -0.734202 9 H s + 33 -0.653882 6 C pz 35 0.564690 7 H s + 30 0.548611 6 C s 37 -0.473043 8 H s + 22 -0.465520 4 H s 20 0.397172 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.833432D-01 + MO Center= -9.7D-03, -7.9D-01, 4.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506602 1 C s 35 1.180802 7 H s + 20 -1.073471 3 H s 30 -0.938832 6 C s + 33 -0.717104 6 C pz 22 -0.587486 4 H s + 37 0.484651 8 H s 45 -0.470924 10 C s + 52 0.427975 12 H s 9 -0.398604 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.019231D-01 + MO Center= 6.2D-01, 1.0D+00, 5.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.768524 10 C s 30 -1.283358 6 C s + 52 -1.103907 12 H s 50 -1.054432 11 H s + 37 0.882179 8 H s 35 0.594268 7 H s + 6 -0.527373 1 C s 17 -0.496499 2 C py + 47 0.421369 10 C py 15 0.342255 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.098887D-01 + MO Center= -9.7D-01, -9.0D-01, -1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.411672 3 H s 9 1.228081 1 C pz + 24 -0.911981 5 H s 22 -0.689907 4 H s + 15 0.539601 2 C s 35 0.509474 7 H s + 45 -0.472539 10 C s 39 -0.468946 9 H s + 30 -0.455322 6 C s 33 -0.383328 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.387664D-01 + MO Center= -1.9D-01, 2.7D-01, 1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.057028 4 H s 50 -0.959202 11 H s + 8 -0.876259 1 C py 37 -0.869497 8 H s + 32 0.790423 6 C py 35 0.720443 7 H s + 24 -0.708434 5 H s 52 0.688767 12 H s + 46 -0.672529 10 C px 30 0.591352 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.625071D-01 + MO Center= -2.3D-01, -3.5D-01, 7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.934216 2 C s 6 -1.145894 1 C s + 7 -1.075568 1 C px 31 1.060689 6 C px + 30 -1.015733 6 C s 45 -0.746697 10 C s + 17 -0.701044 2 C py 8 -0.577569 1 C py + 50 0.427620 11 H s 47 0.349133 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.480951D-01 + MO Center= 2.8D-01, 1.3D-01, -2.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.450694 2 C px 30 -1.552303 6 C s + 46 -1.463864 10 C px 6 1.132001 1 C s + 52 1.133622 12 H s 31 1.117309 6 C px + 50 -1.065079 11 H s 32 -1.021369 6 C py + 7 0.934783 1 C px 8 0.842101 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.323464D-01 + MO Center= 1.1D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.104956 2 C py 45 -2.927419 10 C s + 47 2.817770 10 C py 15 2.272234 2 C s + 31 -0.986741 6 C px 7 0.801769 1 C px + 37 0.692237 8 H s 22 0.575119 4 H s + 30 0.491074 6 C s 52 -0.486493 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.474652D-01 + MO Center= -6.6D-02, -6.6D-01, 6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.675765 6 C px 8 0.547643 1 C py + 27 -0.493052 6 C px 7 -0.471958 1 C px + 3 0.431098 1 C px 15 0.369362 2 C s + 21 -0.369998 4 H s 36 -0.326547 8 H s + 4 -0.318010 1 C py 43 0.295189 10 C py + + + center of mass + -------------- + x = 0.03217426 y = -0.01084389 z = 0.02255444 + + moments of inertia (a.u.) + ------------------ + 192.166866488802 -8.102508270079 11.728571837382 + -8.102508270079 212.559709368471 15.817119352622 + 11.728571837382 15.817119352622 374.711970238966 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.044173 -0.409365 -0.409365 0.774556 + 1 0 1 0 -0.208910 0.607873 0.607873 -1.424656 + 1 0 0 1 0.031545 -0.263393 -0.263393 0.558331 + + 2 2 0 0 -18.993399 -74.021610 -74.021610 129.049821 + 2 1 1 0 0.390579 -2.761021 -2.761021 5.912621 + 2 1 0 1 0.146344 3.810836 3.810836 -7.475328 + 2 0 2 0 -20.017580 -66.751676 -66.751676 113.485772 + 2 0 1 1 -0.380120 4.679341 4.679341 -9.738802 + 2 0 0 2 -20.556265 -17.280896 -17.280896 14.005528 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.403147 -1.295173 0.267343 0.000489 -0.003412 -0.005166 + 2 C 0.046249 0.165750 0.119353 0.017197 -0.026054 -0.024511 + 3 H -2.795247 -2.308556 -1.490483 -0.001910 0.001180 0.003688 + 4 H -3.964956 -0.016837 0.623879 0.006004 -0.003211 -0.000769 + 5 H -2.342373 -2.698334 1.773473 -0.000351 0.002915 -0.004065 + 6 C 2.353574 -1.370556 -0.006319 0.003364 -0.001330 0.045067 + 7 H 2.480701 -2.773576 1.548636 0.004444 0.009035 0.026076 + 8 H 4.098094 -0.258287 -0.010947 0.003303 -0.002126 0.000089 + 9 H 1.715117 -1.588695 -2.175697 -0.043526 0.043648 -0.034136 + 10 C 0.175195 2.639045 -0.262494 0.001448 -0.010173 -0.015989 + 11 H -1.442002 3.821558 0.017202 0.010075 -0.007803 0.009597 + 12 H 1.993997 3.563674 -0.435027 -0.000537 -0.002668 0.000119 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.32676867234034 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 214.7 + Time prior to 1st pass: 214.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.954D+05 #integrals = 8.872D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2605219902 -2.77D+02 8.05D-04 9.37D-04 215.6 + d= 0,ls=0.0,diis 2 -156.2607333269 -2.11D-04 1.81D-04 2.53D-05 215.9 + d= 0,ls=0.0,diis 3 -156.2607330103 3.17D-07 1.03D-04 3.75D-05 216.2 + d= 0,ls=0.0,diis 4 -156.2607375375 -4.53D-06 3.43D-05 1.87D-06 216.5 + d= 0,ls=0.0,diis 5 -156.2607377823 -2.45D-07 9.69D-06 3.76D-07 216.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2607378303 -4.81D-08 2.47D-06 9.25D-09 217.1 + d= 0,ls=0.0,diis 7 -156.2607378318 -1.50D-09 1.68D-06 1.55D-09 217.4 + + + Total DFT energy = -156.260737831820 + One electron energy = -448.040281210956 + Coulomb energy = 195.253414746157 + Exchange-Corr. energy = -24.564144841262 + Nuclear repulsion energy = 121.090273474240 + + Numeric. integr. density = 32.000030488956 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008068D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985491 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.296022D-01 + MO Center= 1.6D-01, -6.9D-02, -2.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.393060 2 C s 30 0.232256 6 C s + 6 0.189859 1 C s 10 -0.169749 2 C s + 11 0.167033 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.997284D-01 + MO Center= -6.2D-01, -5.6D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557224 1 C s 30 -0.293396 6 C s + 1 -0.183037 1 C s 2 0.173335 1 C s + 12 -0.156688 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.695931D-01 + MO Center= 3.7D-01, 4.3D-01, -9.2D-04, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415984 10 C s 30 0.378650 6 C s + 13 -0.207238 2 C py 41 -0.172633 10 C s + 40 0.166999 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.261423D-01 + MO Center= 4.3D-01, 3.4D-03, 8.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463438 2 C s 30 -0.287549 6 C s + 45 -0.263405 10 C s 27 -0.185242 6 C px + 6 -0.176267 1 C s 43 -0.151628 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.710080D-01 + MO Center= 1.4D-01, -2.9D-01, 1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.176088 6 C pz 12 0.167714 2 C px + 42 0.162302 10 C px 34 -0.150978 7 H s + 28 0.150179 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.492768D-01 + MO Center= 6.7D-02, 2.2D-01, 5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.223494 10 C py 13 0.212224 2 C py + 27 0.199959 6 C px 45 -0.196490 10 C s + 4 0.167823 1 C py 17 0.166385 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.287036D-01 + MO Center= -5.2D-01, -2.2D-01, 2.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.269648 1 C pz 9 0.205525 1 C pz + 23 0.161241 5 H s 42 0.159260 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.879914D-01 + MO Center= -3.3D-01, -2.1D-01, -7.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.201042 1 C pz 43 0.190347 10 C py + 29 -0.181332 6 C pz 19 -0.171410 3 H s + 13 -0.165004 2 C py 9 0.163214 1 C pz + 33 -0.163838 6 C pz 20 -0.159171 3 H s + 4 0.157311 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.726260D-01 + MO Center= -3.4D-01, -1.8D-01, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.228686 1 C py 21 0.186364 4 H s + 8 0.184839 1 C py 42 0.184596 10 C px + 27 -0.176881 6 C px 22 0.173047 4 H s + 3 -0.165180 1 C px 23 -0.159906 5 H s + 24 -0.151899 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.510887D-01 + MO Center= 1.6D-01, 9.1D-02, 2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.238432 1 C px 12 -0.207352 2 C px + 7 0.184348 1 C px 42 0.177302 10 C px + 52 0.177535 12 H s 37 0.171644 8 H s + 27 0.168815 6 C px 51 0.155119 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.305031D-01 + MO Center= 3.4D-01, -1.7D-01, -6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.257631 6 C py 32 0.200207 6 C py + 39 -0.199628 9 H s 14 0.176905 2 C pz + 12 0.174177 2 C px 18 0.153639 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.976360D-01 + MO Center= 3.5D-01, 4.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.397187 10 C pz 44 0.342026 10 C pz + 18 0.271942 2 C pz 33 -0.238211 6 C pz + 39 0.235384 9 H s 14 0.216459 2 C pz + 29 -0.185212 6 C pz + + Vector 17 Occ=0.000000D+00 E= 2.122370D-02 + MO Center= 8.4D-01, -7.1D-01, -7.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.079596 9 H s 30 -0.706530 6 C s + 33 0.480217 6 C pz 35 0.306217 7 H s + 32 0.285956 6 C py 20 0.264801 3 H s + 29 0.242089 6 C pz 6 -0.240640 1 C s + 38 0.223188 9 H s 15 -0.181239 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.802595D-02 + MO Center= 5.2D-02, 4.0D-01, -1.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.680680 2 C pz 48 -0.584836 10 C pz + 20 0.379972 3 H s 14 0.374094 2 C pz + 30 0.343449 6 C s 44 -0.297998 10 C pz + 45 0.264238 10 C s 35 -0.254168 7 H s + 24 -0.170807 5 H s 39 0.158672 9 H s + + Vector 19 Occ=0.000000D+00 E= 1.333426D-01 + MO Center= -5.3D-02, -2.1D-02, 1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.405622 1 C s 37 -0.903700 8 H s + 22 -0.890887 4 H s 24 -0.678239 5 H s + 52 -0.677025 12 H s 30 0.663310 6 C s + 45 0.585230 10 C s 31 0.532139 6 C px + 47 0.493010 10 C py 20 -0.490367 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.625125D-01 + MO Center= 5.2D-01, -8.6D-01, 4.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.197279 7 H s 24 0.902385 5 H s + 37 -0.804734 8 H s 33 -0.714314 6 C pz + 8 0.697326 1 C py 32 0.699333 6 C py + 39 -0.387992 9 H s 22 -0.354094 4 H s + 52 -0.334948 12 H s 31 0.264294 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.711135D-01 + MO Center= -7.3D-01, 3.2D-01, 2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.040019 4 H s 50 0.905797 11 H s + 24 -0.824817 5 H s 7 0.810514 1 C px + 52 -0.776221 12 H s 46 0.725302 10 C px + 8 -0.485602 1 C py 31 0.335433 6 C px + 37 -0.281850 8 H s 16 0.279722 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.815170D-01 + MO Center= -7.1D-02, -8.4D-01, 1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.711435 1 C s 30 -1.159015 6 C s + 20 -1.057051 3 H s 35 0.999302 7 H s + 24 -0.725022 5 H s 37 0.706161 8 H s + 22 -0.513263 4 H s 33 -0.506677 6 C pz + 45 -0.349436 10 C s 52 0.346378 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.033111D-01 + MO Center= 4.5D-01, 5.0D-01, -5.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.457833 10 C s 30 1.406674 6 C s + 52 0.963825 12 H s 50 0.936032 11 H s + 37 -0.862727 8 H s 20 -0.746381 3 H s + 15 -0.640486 2 C s 35 -0.624279 7 H s + 9 -0.514536 1 C pz 6 0.511127 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.100390D-01 + MO Center= -9.7D-01, -2.5D-01, -1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.275047 3 H s 45 -1.203878 10 C s + 9 1.157587 1 C pz 24 -0.839624 5 H s + 22 -0.807222 4 H s 52 0.654042 12 H s + 50 0.627754 11 H s 15 0.451723 2 C s + 18 -0.401904 2 C pz 5 0.305695 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.439046D-01 + MO Center= -5.6D-02, 3.1D-01, 2.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.011844 11 H s 22 -0.945072 4 H s + 37 0.883367 8 H s 8 0.865113 1 C py + 35 -0.786113 7 H s 32 -0.779302 6 C py + 52 -0.780334 12 H s 46 0.741750 10 C px + 24 0.716956 5 H s 6 0.566288 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.607165D-01 + MO Center= -3.4D-01, -2.8D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.908855 2 C s 6 -1.193187 1 C s + 7 -1.113422 1 C px 31 0.979458 6 C px + 30 -0.893679 6 C s 45 -0.778959 10 C s + 17 -0.664751 2 C py 50 0.625016 11 H s + 8 -0.545267 1 C py 46 0.426719 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.555491D-01 + MO Center= 4.1D-01, 6.8D-02, 1.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.513022 2 C px 30 -1.668636 6 C s + 46 -1.388018 10 C px 31 1.208463 6 C px + 15 1.190727 2 C s 32 -1.164908 6 C py + 52 1.066696 12 H s 6 1.059401 1 C s + 50 -0.988128 11 H s 7 0.887955 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.262787D-01 + MO Center= 1.5D-01, 1.0D+00, -1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.041410 2 C py 45 -2.795969 10 C s + 47 2.659575 10 C py 15 2.001897 2 C s + 31 -1.127761 6 C px 7 0.749185 1 C px + 37 0.743811 8 H s 30 0.633360 6 C s + 18 -0.605877 2 C pz 22 0.538996 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.463659D-01 + MO Center= -1.3D-01, -5.9D-01, 1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.609075 6 C px 8 0.548156 1 C py + 27 -0.496667 6 C px 7 -0.441528 1 C px + 3 0.404147 1 C px 21 -0.379965 4 H s + 4 -0.336680 1 C py 43 0.325691 10 C py + 23 0.301312 5 H s 36 -0.295418 8 H s + + + center of mass + -------------- + x = 0.05343031 y = -0.04434000 z = 0.02941579 + + moments of inertia (a.u.) + ------------------ + 190.488385955835 -11.201360784631 6.474059397880 + -11.201360784631 214.193518293124 25.917036521489 + 6.474059397880 25.917036521489 368.995351652306 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.065510 -0.691060 -0.691060 1.316610 + 1 0 1 0 -0.280677 0.999084 0.999084 -2.278845 + 1 0 0 1 0.076463 -0.328420 -0.328420 0.733304 + + 2 2 0 0 -19.071420 -73.476955 -73.476955 127.882489 + 2 1 1 0 0.513953 -3.840924 -3.840924 8.195801 + 2 1 0 1 0.282787 2.276879 2.276879 -4.270972 + 2 0 2 0 -20.540814 -65.511108 -65.511108 110.481403 + 2 0 1 1 -0.520330 7.721093 7.721093 -15.962516 + 2 0 0 2 -20.567046 -18.290576 -18.290576 16.014106 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.379449 -1.342949 0.281763 0.000916 -0.004116 -0.005775 + 2 C 0.078326 0.108509 0.120043 0.027906 -0.039491 -0.026409 + 3 H -2.821090 -2.270998 -1.503608 -0.000929 0.002290 0.004889 + 4 H -3.913053 -0.063092 0.723264 0.006703 -0.004219 -0.001266 + 5 H -2.306675 -2.804882 1.725046 -0.001101 0.003347 -0.004782 + 6 C 2.377059 -1.370610 0.166724 -0.003015 0.001743 0.058814 + 7 H 2.457899 -2.829550 1.665927 0.004535 0.010729 0.027823 + 8 H 4.121899 -0.272992 0.167164 0.003147 -0.002324 0.000297 + 9 H 1.430802 -1.091025 -2.312038 -0.054311 0.056925 -0.044306 + 10 C 0.204345 2.573279 -0.415653 0.003129 -0.012983 -0.022029 + 11 H -1.374915 3.776391 -0.071532 0.013368 -0.008540 0.012403 + 12 H 2.040055 3.467932 -0.578180 -0.000348 -0.003361 0.000341 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.26073783182045 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 218.1 + Time prior to 1st pass: 218.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.960D+05 #integrals = 8.878D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1966584143 -2.77D+02 4.62D-04 3.60D-04 218.6 + d= 0,ls=0.0,diis 2 -156.1967246647 -6.63D-05 1.39D-04 1.16D-05 219.0 + d= 0,ls=0.0,diis 3 -156.1967257857 -1.12D-06 5.75D-05 9.81D-06 219.3 + d= 0,ls=0.0,diis 4 -156.1967271937 -1.41D-06 1.66D-05 2.61D-07 219.6 + d= 0,ls=0.0,diis 5 -156.1967272381 -4.43D-08 7.51D-06 3.56D-08 219.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1967272434 -5.28D-09 4.83D-06 2.26D-08 220.2 + d= 0,ls=0.0,diis 7 -156.1967272455 -2.17D-09 7.25D-06 1.12D-08 220.5 + + + Total DFT energy = -156.196727245545 + One electron energy = -447.494925865616 + Coulomb energy = 194.962845099313 + Exchange-Corr. energy = -24.543381393124 + Nuclear repulsion energy = 120.878734913882 + + Numeric. integr. density = 31.999989150438 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007939D+01 + MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985576 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.376852D-01 + MO Center= 1.3D-01, -7.4D-02, -4.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451327 2 C s 6 0.195351 1 C s + 10 -0.176176 2 C s 30 0.170601 6 C s + 11 0.168328 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.038134D-01 + MO Center= -6.9D-01, -5.2D-01, 1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560158 1 C s 30 -0.217969 6 C s + 1 -0.185158 1 C s 2 0.175989 1 C s + 12 -0.157165 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.636785D-01 + MO Center= 4.8D-01, 3.1D-01, 3.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.397443 10 C s 30 0.394260 6 C s + 13 -0.203717 2 C py 41 -0.160741 10 C s + 40 0.157434 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.311670D-01 + MO Center= 4.3D-01, 2.9D-02, 8.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478078 2 C s 30 -0.315080 6 C s + 45 -0.295928 10 C s 6 -0.170349 1 C s + 27 -0.158124 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.750461D-01 + MO Center= -3.1D-02, -2.6D-01, -1.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.175628 2 C px 3 0.161198 1 C px + 16 -0.161914 2 C px 42 -0.153864 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.490924D-01 + MO Center= -1.1D-02, 6.6D-02, 8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.204926 1 C py 27 0.198464 6 C px + 13 0.191592 2 C py 43 -0.190405 10 C py + 45 -0.190743 10 C s 17 0.157645 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.332632D-01 + MO Center= -6.0D-01, -4.1D-01, 4.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290991 1 C pz 9 0.223821 1 C pz + 19 -0.159902 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.788345D-01 + MO Center= -5.9D-01, -1.2D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246372 1 C py 13 -0.234950 2 C py + 43 0.232298 10 C py 8 0.200991 1 C py + 21 0.192359 4 H s 22 0.188313 4 H s + 17 -0.162482 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.714767D-01 + MO Center= 4.4D-01, -2.0D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.211713 10 C px 28 -0.167588 6 C py + 36 -0.166712 8 H s 34 0.157740 7 H s + 27 -0.152479 6 C px 37 -0.152604 8 H s + 29 0.150691 6 C pz 46 0.150713 10 C px + 49 -0.150100 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.527971D-01 + MO Center= 1.5D-01, 6.8D-02, -1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.196279 1 C px 42 0.192630 10 C px + 52 0.170488 12 H s 46 0.156491 10 C px + 7 0.154194 1 C px 12 -0.153712 2 C px + 39 -0.153397 9 H s 51 0.152715 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.479578D-01 + MO Center= 6.9D-02, -5.6D-02, -1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.202163 9 H s 12 0.200542 2 C px + 28 0.178869 6 C py 14 0.173823 2 C pz + 5 -0.164500 1 C pz 20 0.158390 3 H s + 18 0.154484 2 C pz 19 0.151702 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.592858D-01 + MO Center= 6.0D-01, 3.3D-01, -2.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.451564 10 C pz 33 -0.373512 6 C pz + 44 0.344926 10 C pz 29 -0.249431 6 C pz + 32 -0.212040 6 C py 28 -0.188230 6 C py + 39 0.171398 9 H s 18 0.153003 2 C pz + + Vector 17 Occ=0.000000D+00 E=-4.038179D-02 + MO Center= 7.4D-01, -3.5D-01, -7.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.890650 9 H s 30 -0.410507 6 C s + 33 0.402583 6 C pz 29 0.268046 6 C pz + 38 0.266336 9 H s 45 -0.215639 10 C s + 48 0.203062 10 C pz 32 0.194603 6 C py + 35 0.153429 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.072318D-02 + MO Center= 8.3D-02, 1.6D-01, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.759902 2 C pz 39 0.505702 9 H s + 48 -0.466981 10 C pz 20 0.441358 3 H s + 14 0.395992 2 C pz 15 -0.316358 2 C s + 30 0.254074 6 C s 45 0.254674 10 C s + 44 -0.231966 10 C pz 33 -0.180508 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.313421D-01 + MO Center= -3.1D-01, -2.8D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.519311 1 C s 24 -0.881332 5 H s + 22 -0.862087 4 H s 37 -0.724773 8 H s + 30 0.658601 6 C s 52 -0.627117 12 H s + 45 0.551000 10 C s 20 -0.544070 3 H s + 31 0.473803 6 C px 35 -0.473817 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.640235D-01 + MO Center= -2.0D-01, -8.2D-01, 5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.071794 5 H s 35 0.953710 7 H s + 8 0.935344 1 C py 22 -0.893820 4 H s + 37 -0.729423 8 H s 32 0.641511 6 C py + 33 -0.472395 6 C pz 9 -0.268994 1 C pz + 4 0.253710 1 C py 47 0.235792 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.693311D-01 + MO Center= -2.3D-01, 3.7D-01, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.895913 11 H s 7 0.863824 1 C px + 52 -0.838846 12 H s 22 0.825873 4 H s + 46 0.735054 10 C px 37 -0.549542 8 H s + 24 -0.515730 5 H s 35 0.498652 7 H s + 15 -0.399387 2 C s 31 0.388099 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.819893D-01 + MO Center= -2.0D-01, -6.4D-01, -6.4D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.793125 1 C s 20 -1.178244 3 H s + 30 -1.012366 6 C s 35 0.841062 7 H s + 37 0.670987 8 H s 24 -0.577502 5 H s + 45 -0.555813 10 C s 15 -0.543749 2 C s + 22 -0.456256 4 H s 50 0.455323 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.046550D-01 + MO Center= -2.3D-01, -7.4D-01, 3.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.452425 6 C s 20 -1.201384 3 H s + 9 -1.042452 1 C pz 15 -0.784107 2 C s + 37 -0.767515 8 H s 35 -0.760244 7 H s + 24 0.700463 5 H s 22 0.636903 4 H s + 45 -0.381711 10 C s 50 0.343897 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.104268D-01 + MO Center= -4.4D-02, 8.4D-01, -3.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.836490 10 C s 50 -1.068834 11 H s + 52 -1.067071 12 H s 30 -0.840117 6 C s + 20 -0.677927 3 H s 9 -0.653928 1 C pz + 22 0.598300 4 H s 37 0.522330 8 H s + 24 0.468856 5 H s 35 0.438894 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.503590D-01 + MO Center= 3.2D-01, -3.2D-02, 2.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.232842 2 C s 35 1.023405 7 H s + 37 -1.012464 8 H s 8 -0.884070 1 C py + 52 0.794655 12 H s 22 0.748310 4 H s + 32 0.737344 6 C py 6 -0.691754 1 C s + 50 -0.675897 11 H s 31 0.593385 6 C px + + Vector 26 Occ=0.000000D+00 E= 2.554475D-01 + MO Center= -3.5D-01, 1.3D-01, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.555967 2 C s 7 -1.068484 1 C px + 50 1.036660 11 H s 6 -1.001838 1 C s + 30 -0.852496 6 C s 46 0.801010 10 C px + 45 -0.762824 10 C s 31 0.692032 6 C px + 52 -0.521580 12 H s 24 0.475915 5 H s + + Vector 27 Occ=0.000000D+00 E= 3.636979D-01 + MO Center= 5.0D-01, 2.7D-02, 5.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.471378 2 C px 15 1.753361 2 C s + 30 -1.645051 6 C s 32 -1.344799 6 C py + 46 -1.203750 10 C px 31 1.089785 6 C px + 45 -1.014298 10 C s 6 0.959383 1 C s + 47 0.937363 10 C py 7 0.910122 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.173275D-01 + MO Center= 2.8D-01, 7.0D-01, -1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.833702 2 C py 45 -2.297099 10 C s + 47 2.298370 10 C py 31 -1.475174 6 C px + 15 1.175009 2 C s 30 1.024136 6 C s + 37 0.821604 8 H s 18 -0.724211 2 C pz + 16 -0.695095 2 C px 52 -0.645278 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.469868D-01 + MO Center= -2.5D-01, -4.7D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.574079 1 C py 31 0.514431 6 C px + 27 -0.464549 6 C px 7 -0.445525 1 C px + 21 -0.388872 4 H s 4 -0.380999 1 C py + 3 0.354859 1 C px 43 0.355853 10 C py + 23 0.338887 5 H s 47 -0.300916 10 C py + + + center of mass + -------------- + x = 0.08237785 y = -0.08482620 z = 0.03183090 + + moments of inertia (a.u.) + ------------------ + 191.993039127346 -13.173029889592 -0.414782350140 + -13.173029889592 218.946107710363 36.596671934306 + -0.414782350140 36.596671934306 366.236135072466 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.232960 -1.143882 -1.143882 2.054805 + 1 0 1 0 -0.320796 1.495247 1.495247 -3.311290 + 1 0 0 1 -0.004954 -0.399923 -0.399923 0.794892 + + 2 2 0 0 -19.485781 -73.552170 -73.552170 127.618558 + 2 1 1 0 0.871664 -4.385984 -4.385984 9.643631 + 2 1 0 1 -0.060362 0.072839 0.072839 -0.206039 + 2 0 2 0 -21.112441 -64.869038 -64.869038 108.625634 + 2 0 1 1 -0.157341 11.134442 11.134442 -22.426224 + 2 0 0 2 -20.259183 -19.578658 -19.578658 18.898133 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.359273 -1.386249 0.288767 0.001742 -0.002186 -0.003960 + 2 C 0.137905 0.012077 0.062487 0.021454 -0.025211 0.010730 + 3 H -2.845738 -2.241328 -1.511900 0.002108 0.003677 0.004750 + 4 H -3.866856 -0.099726 0.802461 0.004450 -0.005211 -0.001627 + 5 H -2.277679 -2.888816 1.685129 -0.002370 0.003287 -0.004834 + 6 C 2.417411 -1.382367 0.386659 -0.024436 0.016739 0.027311 + 7 H 2.444227 -2.879838 1.786940 0.002243 0.014001 0.014495 + 8 H 4.145871 -0.288371 0.310748 -0.000947 -0.001418 -0.000904 + 9 H 1.125171 -0.610003 -2.440001 -0.021626 0.028925 -0.044973 + 10 C 0.231878 2.518279 -0.572718 0.004252 -0.022661 -0.013979 + 11 H -1.316487 3.734484 -0.138793 0.013960 -0.006146 0.012945 + 12 H 2.078773 3.391871 -0.690860 -0.000831 -0.003795 0.000046 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.19672724554493 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 221.1 + Time prior to 1st pass: 221.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.961D+05 #integrals = 8.902D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1963864812 -2.77D+02 4.62D-04 3.59D-04 221.7 + d= 0,ls=0.0,diis 2 -156.1964525708 -6.61D-05 1.41D-04 1.15D-05 222.1 + d= 0,ls=0.0,diis 3 -156.1964537013 -1.13D-06 6.18D-05 9.68D-06 222.3 + d= 0,ls=0.0,diis 4 -156.1964550988 -1.40D-06 1.80D-05 5.08D-07 222.7 + d= 0,ls=0.0,diis 5 -156.1964551199 -2.11D-08 1.91D-05 3.00D-07 223.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1964551579 -3.80D-08 6.18D-06 1.28D-07 223.3 + d= 0,ls=0.0,diis 7 -156.1964551776 -1.97D-08 5.74D-06 9.88D-09 223.6 + + + Total DFT energy = -156.196455177572 + One electron energy = -447.488124618097 + Coulomb energy = 194.959235184769 + Exchange-Corr. energy = -24.543289200162 + Nuclear repulsion energy = 120.875723455918 + + Numeric. integr. density = 31.999987234966 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.007950D+01 + MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985576 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.377487D-01 + MO Center= 9.8D-02, -1.2D-02, -6.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451757 2 C s 6 0.195488 1 C s + 10 -0.176226 2 C s 45 0.169916 10 C s + 11 0.168357 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.038446D-01 + MO Center= -7.5D-01, -4.2D-01, 7.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560196 1 C s 45 -0.216834 10 C s + 1 -0.185182 1 C s 2 0.176018 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.636421D-01 + MO Center= 5.7D-01, 1.5D-01, 8.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.397216 6 C s 45 -0.394532 10 C s + 13 -0.176202 2 C py 26 0.160558 6 C s + 25 -0.157270 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.311776D-01 + MO Center= 3.2D-01, 2.4D-01, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478263 2 C s 45 -0.315366 10 C s + 30 -0.296167 6 C s 43 -0.186260 10 C py + 6 -0.170298 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.750664D-01 + MO Center= -1.5D-01, -5.4D-02, -7.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.171760 1 C px 42 -0.170721 10 C px + 12 -0.160349 2 C px 16 -0.158702 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.490992D-01 + MO Center= 9.8D-02, -1.3D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.207863 6 C px 4 0.204107 1 C py + 30 0.190605 6 C s 13 0.176887 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.333269D-01 + MO Center= -6.0D-01, -4.2D-01, 4.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.272051 1 C pz 9 0.210375 1 C pz + 19 -0.159699 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.787979D-01 + MO Center= -3.8D-01, -5.0D-01, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.193530 5 H s 27 -0.190500 6 C px + 24 -0.189335 5 H s 4 0.186848 1 C py + 43 0.179871 10 C py 13 -0.168896 2 C py + 5 -0.160864 1 C pz 8 0.158058 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.713453D-01 + MO Center= 2.9D-01, 2.9D-01, 3.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.255358 10 C px 28 -0.208818 6 C py + 46 0.195653 10 C px 4 0.184500 1 C py + 51 0.166584 12 H s 49 -0.159444 11 H s + 34 0.151510 7 H s 52 0.152241 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.528599D-01 + MO Center= 2.1D-01, -3.8D-02, 1.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.226503 1 C px 12 -0.203709 2 C px + 7 0.180334 1 C px 27 0.173088 6 C px + 37 0.169242 8 H s 42 0.161939 10 C px + 39 -0.156475 9 H s 36 0.151546 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.481924D-01 + MO Center= 1.1D-01, -1.3D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.224431 2 C py 39 -0.200456 9 H s + 43 -0.171788 10 C py 17 0.161158 2 C py + 29 0.159982 6 C pz 20 0.158760 3 H s + 5 -0.153187 1 C pz 19 0.151757 3 H s + 44 0.151397 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.590350D-01 + MO Center= 7.2D-01, 1.2D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.421711 10 C pz 33 0.390822 6 C pz + 44 -0.308179 10 C pz 29 0.286192 6 C pz + 32 0.237098 6 C py 28 0.202499 6 C py + 18 0.172758 2 C pz 39 0.169626 9 H s + + Vector 17 Occ=0.000000D+00 E=-4.061533D-02 + MO Center= 3.7D-01, 3.0D-01, -9.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.890085 9 H s 48 0.422340 10 C pz + 45 -0.408905 10 C s 44 0.269305 10 C pz + 38 0.266501 9 H s 30 -0.215966 6 C s + 33 0.194471 6 C pz 29 0.162023 6 C pz + 50 0.152451 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.064136D-02 + MO Center= 3.2D-01, -2.6D-01, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.760798 2 C pz 39 0.507414 9 H s + 20 0.441142 3 H s 33 -0.417473 6 C pz + 14 0.389845 2 C pz 15 -0.318342 2 C s + 45 0.255230 10 C s 30 0.253660 6 C s + 32 -0.237455 6 C py 48 -0.203009 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.313388D-01 + MO Center= -3.9D-01, -1.4D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.520323 1 C s 22 -0.878110 4 H s + 24 -0.866595 5 H s 52 -0.723285 12 H s + 45 0.657559 10 C s 37 -0.626531 8 H s + 30 0.551084 6 C s 20 -0.544635 3 H s + 47 0.503243 10 C py 50 -0.474114 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.640520D-01 + MO Center= -8.2D-01, 2.9D-01, 2.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.078352 4 H s 50 0.946466 11 H s + 24 -0.888632 5 H s 7 0.744451 1 C px + 46 0.731767 10 C px 52 -0.732963 12 H s + 8 -0.612545 1 C py 47 -0.314593 10 C py + 31 0.238468 6 C px 15 -0.224873 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.693311D-01 + MO Center= 2.1D-01, -4.0D-01, 3.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.900624 7 H s 8 0.838462 1 C py + 37 -0.834656 8 H s 24 0.820429 5 H s + 32 0.577016 6 C py 52 -0.546109 12 H s + 22 -0.522943 4 H s 50 0.503924 11 H s + 46 0.440703 10 C px 33 -0.416472 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.819547D-01 + MO Center= -5.3D-01, -4.6D-02, -2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.791537 1 C s 20 -1.182024 3 H s + 45 -1.007538 10 C s 50 0.843926 11 H s + 52 0.667408 12 H s 22 -0.563181 4 H s + 30 -0.556772 6 C s 15 -0.544573 2 C s + 47 -0.505177 10 C py 24 -0.467725 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.047998D-01 + MO Center= -6.9D-01, 1.3D-03, -2.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.437342 10 C s 20 -1.212923 3 H s + 9 -1.073132 1 C pz 15 -0.780437 2 C s + 52 -0.760126 12 H s 50 -0.753356 11 H s + 22 0.710937 4 H s 24 0.648906 5 H s + 18 0.454729 2 C pz 30 -0.345673 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.102999D-01 + MO Center= 7.6D-01, -5.1D-01, 3.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845212 6 C s 35 -1.074944 7 H s + 37 -1.073062 8 H s 45 -0.867768 10 C s + 20 -0.653744 3 H s 9 -0.634785 1 C pz + 24 0.585637 5 H s 52 0.535497 12 H s + 22 0.455589 4 H s 50 0.452728 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.504780D-01 + MO Center= 1.6D-01, 2.6D-01, 1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.220638 2 C s 46 1.021916 10 C px + 50 1.024070 11 H s 52 -1.014610 12 H s + 7 -0.861616 1 C px 37 0.794418 8 H s + 24 0.747883 5 H s 6 -0.687156 1 C s + 35 -0.684634 7 H s 32 -0.633375 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.553260D-01 + MO Center= -5.6D-02, -4.0D-01, 3.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.562242 2 C s 35 1.033605 7 H s + 6 -1.004698 1 C s 45 -0.855896 10 C s + 8 -0.846629 1 C py 30 -0.766241 6 C s + 7 -0.741915 1 C px 47 0.723660 10 C py + 31 0.692642 6 C px 16 -0.604968 2 C px + + Vector 27 Occ=0.000000D+00 E= 3.636980D-01 + MO Center= 3.6D-01, 2.9D-01, -2.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.825560 2 C px 15 1.755121 2 C s + 17 1.684126 2 C py 45 -1.645461 10 C s + 47 1.638748 10 C py 32 -1.401359 6 C py + 7 1.120435 1 C px 30 -1.014011 6 C s + 6 0.958339 1 C s 35 -0.894615 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.172517D-01 + MO Center= 8.2D-01, -2.5D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291639 6 C s 31 -2.231972 6 C px + 16 -2.057239 2 C px 17 2.056794 2 C py + 15 -1.167260 2 C s 47 1.168464 10 C py + 45 -1.026882 10 C s 46 0.841462 10 C px + 8 -0.827009 1 C py 52 -0.821618 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.469680D-01 + MO Center= -4.6D-01, -9.2D-02, -1.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.626982 1 C py 4 -0.464341 1 C py + 46 -0.426232 10 C px 23 0.390213 5 H s + 27 -0.373752 6 C px 31 0.351092 6 C px + 43 0.349591 10 C py 42 0.341875 10 C px + 21 -0.337097 4 H s 47 -0.333806 10 C py + + + center of mass + -------------- + x = 0.10722029 y = -0.12888692 z = 0.04500216 + + moments of inertia (a.u.) + ------------------ + 193.744353319522 -16.198191777456 -6.498466027115 + -16.198191777456 224.253423780379 47.444269009539 + -6.498466027115 47.444269009539 359.230435510806 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.383532 -1.535924 -1.535924 2.688315 + 1 0 1 0 -0.056432 2.189228 2.189228 -4.434888 + 1 0 0 1 -0.086087 -0.608430 -0.608430 1.130774 + + 2 2 0 0 -19.830557 -73.169933 -73.169933 126.509309 + 2 1 1 0 0.995341 -5.194967 -5.194967 11.385276 + 2 1 0 1 -0.523071 -1.957635 -1.957635 3.392199 + 2 0 2 0 -20.473428 -63.210912 -63.210912 105.948397 + 2 0 1 1 0.402599 14.677395 14.677395 -28.952191 + 2 0 0 2 -20.650640 -21.866734 -21.866734 23.082829 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.338370 -1.423378 0.300121 0.000143 0.000644 -0.004821 + 2 C 0.207716 -0.112010 0.099060 -0.010837 0.032230 -0.006167 + 3 H -2.861497 -2.213411 -1.519871 0.002986 0.002127 0.005203 + 4 H -3.828956 -0.129572 0.864258 0.002494 -0.005359 -0.002271 + 5 H -2.259800 -2.957800 1.653400 -0.001359 0.005058 -0.004678 + 6 C 2.417060 -1.363237 0.599733 -0.012562 0.006928 -0.022628 + 7 H 2.434674 -2.923222 1.876437 -0.000301 0.019386 0.005175 + 8 H 4.159293 -0.304489 0.422212 -0.003536 0.000920 -0.001430 + 9 H 0.861360 -0.140759 -2.581742 0.021965 -0.048294 -0.021824 + 10 C 0.268216 2.435646 -0.766543 -0.006434 -0.015205 0.036523 + 11 H -1.255529 3.685384 -0.200827 0.008831 0.002106 0.018041 + 12 H 2.111035 3.326861 -0.777320 -0.001390 -0.000539 -0.001124 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.19645517757206 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 224.3 + Time prior to 1st pass: 224.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.954D+05 #integrals = 8.915D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2600684268 -2.77D+02 8.01D-04 9.27D-04 224.9 + d= 0,ls=0.0,diis 2 -156.2602773979 -2.09D-04 1.80D-04 2.49D-05 225.3 + d= 0,ls=0.0,diis 3 -156.2602771166 2.81D-07 1.03D-04 3.68D-05 225.6 + d= 0,ls=0.0,diis 4 -156.2602815566 -4.44D-06 3.42D-05 1.85D-06 225.9 + d= 0,ls=0.0,diis 5 -156.2602817987 -2.42D-07 9.67D-06 3.74D-07 226.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2602818466 -4.78D-08 2.46D-06 9.22D-09 226.6 + d= 0,ls=0.0,diis 7 -156.2602818480 -1.49D-09 1.70D-06 1.58D-09 226.9 + + + Total DFT energy = -156.260281848047 + One electron energy = -448.034252051582 + Coulomb energy = 195.250006577944 + Exchange-Corr. energy = -24.563751415410 + Nuclear repulsion energy = 121.087715041000 + + Numeric. integr. density = 32.000030486926 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008065D+01 + MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985491 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.296436D-01 + MO Center= 1.1D-01, 2.1D-02, -5.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.393367 2 C s 45 0.231858 10 C s + 6 0.189941 1 C s 10 -0.169785 2 C s + 11 0.167039 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.997373D-01 + MO Center= -7.4D-01, -3.5D-01, 4.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557323 1 C s 45 -0.292672 10 C s + 1 -0.183091 1 C s 2 0.173397 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.695565D-01 + MO Center= 6.2D-01, -1.1D-02, 1.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415832 6 C s 45 -0.379118 10 C s + 26 0.172544 6 C s 25 -0.166921 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.261828D-01 + MO Center= 2.9D-01, 2.5D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463516 2 C s 45 -0.287811 10 C s + 30 -0.263540 6 C s 43 -0.211037 10 C py + 6 -0.176193 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.710229D-01 + MO Center= -9.0D-02, 1.1D-01, -1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.162968 10 C px 3 0.159824 1 C px + 49 0.150720 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.492957D-01 + MO Center= 2.7D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.216335 6 C px 30 0.196532 6 C s + 4 0.191532 1 C py 42 -0.175945 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.287051D-01 + MO Center= -4.0D-01, -4.3D-01, 9.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.216834 1 C pz 28 0.190184 6 C py + 9 0.167814 1 C pz 21 0.162257 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.878141D-01 + MO Center= -2.6D-01, -3.4D-01, -4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.249671 1 C pz 9 0.201970 1 C pz + 28 -0.173928 6 C py 19 -0.171264 3 H s + 20 -0.159068 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.726240D-01 + MO Center= -3.0D-01, -2.4D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.256247 1 C py 8 0.207225 1 C py + 42 0.190255 10 C px 23 -0.186753 5 H s + 24 -0.173418 5 H s 21 0.158517 4 H s + 27 -0.154294 6 C px 22 0.150411 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.511452D-01 + MO Center= 2.3D-01, -3.1D-02, 6.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.253935 1 C px 12 -0.249135 2 C px + 7 0.198136 1 C px 27 0.195935 6 C px + 37 0.177882 8 H s 52 0.171160 12 H s + 42 0.167413 10 C px 16 -0.165203 2 C px + 36 0.155434 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.306969D-01 + MO Center= 1.4D-01, 1.8D-01, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.257402 2 C py 44 0.217936 10 C pz + 39 -0.199761 9 H s 17 0.190609 2 C py + 48 0.188302 10 C pz 29 0.175941 6 C pz + 43 -0.153832 10 C py + + Vector 16 Occ=2.000000D+00 E=-1.973875D-01 + MO Center= 6.9D-01, -1.4D-01, -6.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.334879 6 C pz 18 0.300088 2 C pz + 29 0.283642 6 C pz 48 -0.270341 10 C pz + 14 0.247402 2 C pz 39 0.235493 9 H s + 44 -0.229082 10 C pz 32 0.226459 6 C py + 28 0.201927 6 C py + + Vector 17 Occ=0.000000D+00 E= 2.068903D-02 + MO Center= 1.5D-01, 5.2D-01, -1.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.077814 9 H s 45 -0.704596 10 C s + 48 0.529832 10 C pz 50 0.304745 11 H s + 44 0.264354 10 C pz 20 0.262178 3 H s + 6 -0.239616 1 C s 38 0.223637 9 H s + 18 0.190661 2 C pz 15 -0.180908 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.798222D-02 + MO Center= 4.5D-01, -3.1D-01, 8.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.652821 2 C pz 33 -0.509823 6 C pz + 20 0.380265 3 H s 14 0.353440 2 C pz + 45 0.342782 10 C s 32 -0.303741 6 C py + 30 0.263078 6 C s 29 -0.256699 6 C pz + 50 -0.253094 11 H s 17 0.201254 2 C py + + Vector 19 Occ=0.000000D+00 E= 1.333147D-01 + MO Center= -1.3D-02, -9.5D-02, 1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.404800 1 C s 52 -0.902767 12 H s + 24 -0.893786 5 H s 22 -0.674647 4 H s + 37 -0.675982 8 H s 45 0.665183 10 C s + 30 0.585348 6 C s 20 -0.490855 3 H s + 47 0.489716 10 C py 31 0.470098 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.624757D-01 + MO Center= -4.3D-01, 8.5D-01, -5.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.196872 11 H s 22 0.894032 4 H s + 46 0.880608 10 C px 52 -0.810465 12 H s + 7 0.683493 1 C px 39 -0.384777 9 H s + 47 -0.383408 10 C py 48 -0.382737 10 C pz + 37 -0.342995 8 H s 24 -0.340711 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.711764D-01 + MO Center= -1.4D-01, -7.5D-01, 5.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.035680 5 H s 8 0.952772 1 C py + 35 0.906576 7 H s 22 -0.846422 4 H s + 37 -0.767320 8 H s 32 0.608072 6 C py + 33 -0.389948 6 C pz 52 -0.266928 12 H s + 4 0.258657 1 C py 47 0.259263 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.814488D-01 + MO Center= -6.7D-01, 2.2D-01, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.708836 1 C s 45 -1.154579 10 C s + 20 -1.058813 3 H s 50 1.000398 11 H s + 22 -0.712908 4 H s 52 0.706103 12 H s + 47 -0.539657 10 C py 24 -0.527391 5 H s + 37 0.357943 8 H s 30 -0.347587 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.034221D-01 + MO Center= 7.6D-01, 2.3D-03, 1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.472838 6 C s 45 -1.406120 10 C s + 37 -0.976713 8 H s 35 -0.940364 7 H s + 52 0.864219 12 H s 20 0.731962 3 H s + 15 0.632333 2 C s 50 0.621223 11 H s + 9 0.527346 1 C pz 6 -0.510476 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.099080D-01 + MO Center= -6.6D-01, -8.5D-01, 5.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.284014 3 H s 30 -1.186188 6 C s + 9 1.170913 1 C pz 22 -0.843560 4 H s + 24 -0.808481 5 H s 37 0.639083 8 H s + 35 0.617537 7 H s 15 0.453794 2 C s + 18 -0.318140 2 C pz 5 0.304044 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.439363D-01 + MO Center= 2.4D-01, -2.2D-01, 3.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.020551 7 H s 24 0.942780 5 H s + 52 -0.882004 12 H s 46 0.837960 10 C px + 50 0.782679 11 H s 37 0.777250 8 H s + 22 -0.719854 4 H s 7 -0.675499 1 C px + 32 -0.628291 6 C py 8 0.564212 1 C py + + Vector 26 Occ=0.000000D+00 E= 2.606214D-01 + MO Center= -3.7D-01, -2.2D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.912375 2 C s 6 -1.196772 1 C s + 7 -1.007625 1 C px 45 -0.893830 10 C s + 47 0.871765 10 C py 30 -0.779734 6 C s + 16 -0.745141 2 C px 8 -0.737121 1 C py + 35 0.617698 7 H s 31 0.518387 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.555452D-01 + MO Center= 3.5D-01, 1.7D-01, -3.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.865049 2 C py 45 -1.668503 10 C s + 16 1.569255 2 C px 47 1.564334 10 C py + 32 -1.345219 6 C py 15 1.188049 2 C s + 7 1.173310 1 C px 37 1.068187 8 H s + 6 1.059399 1 C s 35 -0.988389 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.262781D-01 + MO Center= 1.0D+00, -5.0D-01, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.794558 6 C s 16 -2.469080 2 C px + 31 -2.446326 6 C px 15 -2.001220 2 C s + 17 1.696390 2 C py 32 1.071760 6 C py + 46 0.854776 10 C px 8 -0.849914 1 C py + 18 -0.825513 2 C pz 47 0.739147 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.463116D-01 + MO Center= -5.0D-01, 5.8D-02, -9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.578717 1 C py 46 -0.494629 10 C px + 4 -0.459966 1 C py 42 0.415148 10 C px + 47 -0.393976 10 C py 23 0.380806 5 H s + 9 -0.351519 1 C pz 43 0.332571 10 C py + 27 -0.319698 6 C px 21 -0.299220 4 H s + + + center of mass + -------------- + x = 0.12424817 y = -0.17013465 z = 0.06733741 + + moments of inertia (a.u.) + ------------------ + 194.425931594009 -19.204043830081 -11.025857123402 + -19.204043830081 230.217450216974 56.532723080165 + -11.025857123402 56.532723080165 349.043311808997 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.279439 -1.700993 -1.700993 3.122546 + 1 0 1 0 0.098702 2.792727 2.792727 -5.486752 + 1 0 0 1 -0.038040 -0.869194 -0.869194 1.700348 + + 2 2 0 0 -19.596774 -72.314868 -72.314868 125.032962 + 2 1 1 0 0.719369 -6.159442 -6.159442 13.038253 + 2 1 0 1 -0.349064 -3.313193 -3.313193 6.277323 + 2 0 2 0 -19.622054 -60.943858 -60.943858 102.265663 + 2 0 1 1 0.214282 17.539057 17.539057 -34.863833 + 2 0 0 2 -21.096932 -24.639791 -24.639791 28.182649 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.313214 -1.460553 0.317832 -0.001421 0.000011 -0.007049 + 2 C 0.238171 -0.175771 0.205402 -0.009826 0.027698 -0.046626 + 3 H -2.873812 -2.177574 -1.530303 0.000144 0.000346 0.005462 + 4 H -3.787290 -0.171110 0.942198 0.003261 -0.004338 -0.002498 + 5 H -2.236976 -3.043433 1.611553 0.000590 0.006588 -0.004490 + 6 C 2.407767 -1.340862 0.766609 -0.003338 -0.001606 -0.025410 + 7 H 2.419443 -2.959390 1.966152 -0.002420 0.019713 0.003839 + 8 H 4.171601 -0.319132 0.562642 -0.002980 0.001260 -0.001104 + 9 H 0.615413 0.360971 -2.751799 0.026321 -0.086355 -0.001016 + 10 C 0.308745 2.303833 -0.943557 -0.014387 0.021930 0.052600 + 11 H -1.179218 3.622978 -0.288515 0.004193 0.011078 0.027702 + 12 H 2.144574 3.240057 -0.889296 -0.000137 0.003675 -0.001408 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.26028184804719 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 227.6 + Time prior to 1st pass: 227.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.891D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3263276735 -2.77D+02 7.29D-04 1.04D-03 228.4 + d= 0,ls=0.0,diis 2 -156.3265333214 -2.06D-04 1.88D-04 3.67D-05 228.8 + d= 0,ls=0.0,diis 3 -156.3265342613 -9.40D-07 8.66D-05 3.69D-05 229.1 + d= 0,ls=0.0,diis 4 -156.3265388113 -4.55D-06 2.00D-05 5.39D-07 229.4 + d= 0,ls=0.0,diis 5 -156.3265388615 -5.02D-08 7.95D-06 2.64D-07 229.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3265388960 -3.45D-08 1.67D-06 5.97D-09 230.0 + d= 0,ls=0.0,diis 7 -156.3265388970 -9.43D-10 5.94D-07 2.08D-10 230.3 + + + Total DFT energy = -156.326538896963 + One electron energy = -447.779799556345 + Coulomb energy = 195.155794640521 + Exchange-Corr. energy = -24.599554990237 + Nuclear repulsion energy = 120.897021009098 + + Numeric. integr. density = 31.999976605603 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008944D+01 + MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985391 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.197570D-01 + MO Center= 1.2D-01, -2.2D-02, -2.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.352454 2 C s 45 0.255603 10 C s + 6 0.203150 1 C s 30 0.171982 6 C s + 11 0.168901 2 C s 10 -0.165458 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.961368D-01 + MO Center= -6.8D-01, -2.7D-01, -6.5D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.545870 1 C s 45 -0.345477 10 C s + 1 -0.178035 1 C s 2 0.168126 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.750366D-01 + MO Center= 6.1D-01, -8.5D-02, 1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.419177 6 C s 45 -0.368629 10 C s + 26 0.175499 6 C s 25 -0.168270 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.191336D-01 + MO Center= 3.5D-01, 6.0D-03, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468347 2 C s 30 -0.258727 6 C s + 45 -0.250792 10 C s 6 -0.182711 1 C s + 43 -0.182822 10 C py 27 -0.162446 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.635167D-01 + MO Center= -1.5D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.195285 10 C py 49 0.166047 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.476675D-01 + MO Center= 2.8D-01, -1.7D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.194173 1 C py 27 0.194277 6 C px + 42 -0.194656 10 C px 12 -0.192968 2 C px + 30 0.173405 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.343459D-01 + MO Center= 2.5D-03, -3.0D-01, 9.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218289 6 C py 44 0.171397 10 C pz + 21 0.153668 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.939571D-01 + MO Center= -7.6D-01, -3.1D-01, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.305151 1 C pz 9 0.243249 1 C pz + 19 -0.209726 3 H s 20 -0.192668 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.710928D-01 + MO Center= -3.3D-01, -4.6D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233733 1 C py 23 -0.194494 5 H s + 8 0.190905 1 C py 27 -0.190518 6 C px + 24 -0.180577 5 H s 21 0.159151 4 H s + 3 -0.156282 1 C px 22 0.155168 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.499062D-01 + MO Center= 9.3D-02, 2.6D-01, -8.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.255503 2 C px 3 0.240291 1 C px + 42 0.226546 10 C px 52 0.203259 12 H s + 7 0.186966 1 C px 46 0.185799 10 C px + 51 0.180927 12 H s 27 0.175955 6 C px + 16 -0.159882 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.268350D-01 + MO Center= 3.0D-01, 1.6D-01, -9.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.276387 2 C py 44 0.237942 10 C pz + 17 0.204624 2 C py 48 0.196720 10 C pz + 43 -0.172088 10 C py 35 0.165114 7 H s + 39 -0.165341 9 H s 29 0.160440 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.264455D-01 + MO Center= 6.5D-01, -3.1D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317913 6 C pz 18 0.315054 2 C pz + 14 0.287608 2 C pz 29 0.285770 6 C pz + 32 0.214254 6 C py 28 0.201076 6 C py + 39 0.180714 9 H s 44 -0.157481 10 C pz + 48 -0.152615 10 C pz + + Vector 17 Occ=0.000000D+00 E= 4.008837D-02 + MO Center= 4.8D-01, -4.0D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.614388 2 C pz 33 -0.531697 6 C pz + 20 0.405836 3 H s 14 0.349271 2 C pz + 39 0.329967 9 H s 32 -0.328017 6 C py + 29 -0.266823 6 C pz 17 0.236904 2 C py + 50 -0.174289 11 H s 28 -0.172083 6 C py + + Vector 18 Occ=0.000000D+00 E= 9.069144D-02 + MO Center= -1.5D-01, 6.4D-01, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.188509 10 C s 39 1.101897 9 H s + 50 0.658143 11 H s 6 -0.631919 1 C s + 48 0.553499 10 C pz 22 0.447980 4 H s + 20 0.425654 3 H s 30 -0.334543 6 C s + 7 0.319201 1 C px 15 -0.247232 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.388876D-01 + MO Center= 3.0D-01, -1.0D-01, 1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.128426 1 C s 24 -0.991314 5 H s + 52 -0.984738 12 H s 37 -0.682396 8 H s + 46 0.592453 10 C px 30 0.585528 6 C s + 31 0.485756 6 C px 35 -0.462297 7 H s + 39 0.451134 9 H s 47 0.356366 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.699053D-01 + MO Center= 5.2D-01, -2.0D-01, 3.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.959906 7 H s 37 -0.821710 8 H s + 24 0.717866 5 H s 52 -0.690902 12 H s + 50 0.675116 11 H s 32 0.594985 6 C py + 46 0.581131 10 C px 8 0.520314 1 C py + 48 -0.444353 10 C pz 33 -0.401692 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.731212D-01 + MO Center= -1.0D+00, 3.3D-02, 4.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.421902 4 H s 6 -1.015899 1 C s + 8 -0.734478 1 C py 39 -0.718388 9 H s + 45 0.557669 10 C s 7 0.529678 1 C px + 50 0.528521 11 H s 24 -0.482938 5 H s + 52 -0.454268 12 H s 47 -0.448692 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.833076D-01 + MO Center= -5.7D-01, 2.2D-01, -2.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.495372 1 C s 50 1.182372 11 H s + 20 -1.069635 3 H s 45 -0.932340 10 C s + 47 -0.672660 10 C py 24 -0.598845 5 H s + 52 0.485370 12 H s 30 -0.467819 6 C s + 37 0.441885 8 H s 48 -0.440052 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.019366D-01 + MO Center= 1.2D+00, -4.3D-02, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.778261 6 C s 45 -1.273161 10 C s + 37 -1.109763 8 H s 35 -1.058031 7 H s + 52 0.876659 12 H s 50 0.581309 11 H s + 6 -0.528673 1 C s 17 0.372361 2 C py + 48 -0.339458 10 C pz 31 0.336074 6 C px + + Vector 24 Occ=0.000000D+00 E= 2.098449D-01 + MO Center= -1.2D+00, -5.7D-01, -2.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.415867 3 H s 9 1.236281 1 C pz + 22 -0.909035 4 H s 24 -0.685887 5 H s + 15 0.536450 2 C s 50 0.520827 11 H s + 45 -0.476872 10 C s 39 -0.469912 9 H s + 30 -0.435791 6 C s 18 -0.360054 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.387317D-01 + MO Center= 1.4D-01, -3.1D-01, 3.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.055448 5 H s 35 -0.966019 7 H s + 52 -0.867741 12 H s 46 0.799179 10 C px + 50 0.715579 11 H s 22 -0.711212 4 H s + 37 0.684671 8 H s 8 0.648418 1 C py + 7 -0.619665 1 C px 45 0.598409 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.624347D-01 + MO Center= -3.5D-01, -1.4D-01, 1.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.935737 2 C s 6 -1.149288 1 C s + 7 -1.025640 1 C px 45 -1.015071 10 C s + 47 0.979539 10 C py 30 -0.745909 6 C s + 16 -0.703323 2 C px 8 -0.669141 1 C py + 31 0.432695 6 C px 35 0.421852 7 H s + + Vector 27 Occ=0.000000D+00 E= 3.480985D-01 + MO Center= 3.4D-01, 2.9D-02, 1.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.836183 2 C py 45 -1.552170 10 C s + 16 1.473011 2 C px 47 1.372594 10 C py + 32 -1.295641 6 C py 7 1.210930 1 C px + 6 1.132395 1 C s 37 1.134614 8 H s + 35 -1.065128 7 H s 18 -0.714450 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.323411D-01 + MO Center= 1.1D+00, -5.6D-01, 3.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.927038 6 C s 16 -2.576827 2 C px + 31 -2.493962 6 C px 15 -2.273003 2 C s + 17 1.495540 2 C py 32 1.151189 6 C py + 18 -0.968889 2 C pz 8 -0.855947 1 C py + 46 0.837672 10 C px 33 -0.792932 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.474398D-01 + MO Center= -5.1D-01, 1.2D-01, -1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.591446 1 C py 46 -0.536292 10 C px + 4 -0.465009 1 C py 42 0.453074 10 C px + 47 -0.449146 10 C py 9 -0.381189 1 C pz + 23 0.370632 5 H s 15 -0.367900 2 C s + 51 0.326116 12 H s 43 0.300700 10 C py + + + center of mass + -------------- + x = 0.14098904 y = -0.20422471 z = 0.08086306 + + moments of inertia (a.u.) + ------------------ + 199.433983815299 -21.511895132339 -16.007479738635 + -21.511895132339 237.234280997511 64.980509883683 + -16.007479738635 64.980509883683 342.740029168665 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.199230 -1.874343 -1.874343 3.549457 + 1 0 1 0 0.066459 3.211274 3.211274 -6.356088 + 1 0 0 1 -0.051281 -1.048274 -1.048274 2.045267 + + 2 2 0 0 -19.341801 -71.543225 -71.543225 123.744650 + 2 1 1 0 0.558420 -6.833793 -6.833793 14.226006 + 2 1 0 1 -0.174483 -4.838234 -4.838234 9.501984 + 2 0 2 0 -19.521028 -60.095495 -60.095495 100.669963 + 2 0 1 1 -0.051030 20.266479 20.266479 -40.583989 + 2 0 0 2 -20.803987 -27.307174 -27.307174 33.810361 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.284648 -1.505607 0.331904 -0.001235 -0.000368 -0.006114 + 2 C 0.266425 -0.225802 0.237507 -0.005415 0.014240 -0.036744 + 3 H -2.893052 -2.135379 -1.539970 -0.001001 -0.000468 0.004177 + 4 H -3.733154 -0.223924 1.038958 0.003159 -0.003247 -0.002228 + 5 H -2.204768 -3.146234 1.557681 0.000904 0.005819 -0.003474 + 6 C 2.407249 -1.326115 0.934925 -0.003462 -0.001530 -0.018570 + 7 H 2.396784 -2.994758 2.077847 -0.002983 0.015556 0.002536 + 8 H 4.188290 -0.334845 0.739985 -0.002470 0.000724 -0.000946 + 9 H 0.342662 0.856539 -2.916250 0.019219 -0.068041 -0.000581 + 10 C 0.337825 2.210303 -1.089066 -0.010076 0.022633 0.037927 + 11 H -1.094399 3.566885 -0.373104 0.003185 0.011030 0.025545 + 12 H 2.185988 3.138949 -1.031496 0.000174 0.003651 -0.001529 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.32653889696303 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 230.9 + Time prior to 1st pass: 230.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215829 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.864D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1151002 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3622721477 -2.77D+02 3.21D-04 2.12D-04 231.5 + d= 0,ls=0.0,diis 2 -156.3623093212 -3.72D-05 7.22D-05 5.72D-06 231.8 + d= 0,ls=0.0,diis 3 -156.3623093262 -4.99D-09 3.78D-05 6.94D-06 232.1 + d= 0,ls=0.0,diis 4 -156.3623101584 -8.32D-07 1.16D-05 2.95D-07 232.4 + d= 0,ls=0.0,diis 5 -156.3623101916 -3.32D-08 3.55D-06 7.02D-08 232.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3623102007 -9.11D-09 5.16D-07 2.95D-10 233.0 + d= 0,ls=0.0,diis 7 -156.3623102007 -5.45D-11 1.67D-07 2.24D-11 233.3 + + + Total DFT energy = -156.362310200716 + One electron energy = -446.506689808843 + Coulomb energy = 194.533002988810 + Exchange-Corr. energy = -24.610460880402 + Nuclear repulsion energy = 120.221837499720 + + Numeric. integr. density = 32.000006551533 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009602D+01 + MO Center= 1.3D+00, -6.9D-01, 5.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985248 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.099355D-01 + MO Center= 1.2D-01, -8.3D-02, 2.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333538 2 C s 45 0.254366 10 C s + 6 0.222278 1 C s 30 0.190170 6 C s + 11 0.171023 2 C s 10 -0.163099 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.928478D-01 + MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512482 1 C s 45 -0.409538 10 C s + 1 -0.166891 1 C s 2 0.157464 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.778568D-01 + MO Center= 5.1D-01, -1.6D-01, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416991 6 C s 45 -0.339058 10 C s + 6 -0.215121 1 C s 26 0.175259 6 C s + 25 -0.166828 6 C s 12 0.153704 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.179156D-01 + MO Center= 4.2D-01, -2.2D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469643 2 C s 30 -0.271172 6 C s + 45 -0.213327 10 C s 6 -0.184483 1 C s + 27 -0.178535 6 C px 43 -0.150766 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.521379D-01 + MO Center= 2.1D-01, -6.9D-03, 6.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.190821 10 C py 28 -0.164193 6 C py + 49 0.154162 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.459224D-01 + MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.203446 2 C px 42 0.193832 10 C px + 4 -0.169463 1 C py 27 -0.168106 6 C px + + Vector 11 Occ=2.000000D+00 E=-4.394124D-01 + MO Center= -1.9D-01, 1.0D-01, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234787 10 C pz 38 -0.164459 9 H s + 48 0.163937 10 C pz 4 0.158544 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.919821D-01 + MO Center= -9.0D-01, -1.4D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295069 1 C pz 9 0.234639 1 C pz + 19 -0.202813 3 H s 20 -0.186101 3 H s + 44 -0.162612 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.696806D-01 + MO Center= -3.6D-01, -5.4D-01, 2.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.224152 1 C py 23 -0.203575 5 H s + 24 -0.191342 5 H s 27 -0.186591 6 C px + 8 0.183016 1 C py 3 -0.157307 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.538761D-01 + MO Center= 1.4D-01, 5.0D-01, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.264772 10 C px 12 0.247049 2 C px + 46 -0.221498 10 C px 3 -0.206339 1 C px + 52 -0.194931 12 H s 51 -0.187972 12 H s + 27 -0.167339 6 C px 7 -0.160130 1 C px + 16 0.152680 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.327258D-01 + MO Center= 3.7D-01, -1.4D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.265148 2 C py 43 -0.208189 10 C py + 44 0.197173 10 C pz 17 0.187704 2 C py + 35 0.177729 7 H s 28 -0.161371 6 C py + 34 0.160253 7 H s 47 -0.154905 10 C py + 48 0.154500 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.385872D-01 + MO Center= 6.1D-01, -3.8D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.318747 6 C pz 18 0.291299 2 C pz + 29 0.291454 6 C pz 14 0.282821 2 C pz + 32 0.200830 6 C py 28 0.190240 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.994328D-02 + MO Center= 5.1D-01, -3.8D-01, 2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.565572 2 C pz 33 -0.537151 6 C pz + 32 -0.341875 6 C py 20 0.336301 3 H s + 14 0.334273 2 C pz 29 -0.282272 6 C pz + 17 0.279598 2 C py 39 0.263385 9 H s + 50 -0.224022 11 H s 22 -0.222689 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.158695D-01 + MO Center= -2.9D-01, 2.0D-01, -3.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.285138 10 C s 6 1.162187 1 C s + 39 -0.806646 9 H s 50 -0.671161 11 H s + 20 -0.646695 3 H s 22 -0.643477 4 H s + 30 0.582322 6 C s 52 -0.563452 12 H s + 24 -0.542704 5 H s 37 -0.465468 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.502497D-01 + MO Center= 1.6D-01, 1.5D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.905451 12 H s 24 0.894811 5 H s + 46 -0.784614 10 C px 39 -0.721189 9 H s + 50 -0.574519 11 H s 37 0.560464 8 H s + 8 0.451876 1 C py 30 -0.446914 6 C s + 31 -0.437658 6 C px 35 0.419185 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.693659D-01 + MO Center= 4.9D-01, -5.4D-01, 4.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.012833 7 H s 37 -0.914730 8 H s + 24 0.735720 5 H s 8 0.668680 1 C py + 32 0.663889 6 C py 52 -0.498048 12 H s + 22 -0.479464 4 H s 31 0.396669 6 C px + 50 0.388172 11 H s 46 0.383010 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.816198D-01 + MO Center= -8.1D-01, 8.2D-02, -2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.770412 1 C s 45 -1.367486 10 C s + 22 -1.125564 4 H s 20 -0.818948 3 H s + 39 0.814286 9 H s 52 0.760532 12 H s + 24 -0.533923 5 H s 7 -0.448894 1 C px + 50 0.392955 11 H s 48 0.326535 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.896539D-01 + MO Center= -3.9D-01, 2.8D-01, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.130876 11 H s 39 -0.859413 9 H s + 20 -0.780986 3 H s 48 -0.747719 10 C pz + 30 -0.689007 6 C s 47 -0.687018 10 C py + 6 0.572871 1 C s 22 0.570157 4 H s + 8 -0.525359 1 C py 24 -0.482711 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.990025D-01 + MO Center= 9.5D-01, -1.8D-01, 4.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.733956 6 C s 45 -1.054046 10 C s + 37 -1.034685 8 H s 35 -1.024548 7 H s + 52 0.779907 12 H s 6 -0.590398 1 C s + 50 0.572356 11 H s 24 0.462950 5 H s + 22 0.417962 4 H s 48 -0.382595 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.089216D-01 + MO Center= -1.1D+00, -1.2D-01, -4.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.301314 3 H s 9 1.063475 1 C pz + 22 -0.912084 4 H s 39 -0.811136 9 H s + 50 0.791319 11 H s 48 -0.651690 10 C pz + 15 0.398630 2 C s 47 -0.360738 10 C py + 24 -0.350447 5 H s 45 -0.346848 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.357950D-01 + MO Center= 1.7D-01, -2.8D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.108520 5 H s 52 -0.963893 12 H s + 35 -0.855738 7 H s 46 0.813254 10 C px + 37 0.684854 8 H s 8 0.660827 1 C py + 50 0.635485 11 H s 22 -0.623468 4 H s + 45 0.605908 10 C s 7 -0.546615 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.578408D-01 + MO Center= -2.7D-01, -4.3D-02, -8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.906190 2 C s 45 -1.114237 10 C s + 6 -1.069205 1 C s 47 1.009757 10 C py + 7 -0.973979 1 C px 30 -0.755099 6 C s + 16 -0.617635 2 C px 8 -0.613541 1 C py + 48 -0.355052 10 C pz 31 0.351137 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.460012D-01 + MO Center= 2.9D-01, -9.0D-02, 7.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.825116 2 C py 16 1.393900 2 C px + 45 -1.351887 10 C s 7 1.270274 1 C px + 32 -1.232620 6 C py 47 1.214186 10 C py + 6 1.154006 1 C s 37 1.136855 8 H s + 35 -1.108402 7 H s 18 -0.754641 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.377330D-01 + MO Center= 1.1D+00, -5.8D-01, 4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.918466 6 C s 16 -2.568447 2 C px + 31 -2.459314 6 C px 15 -2.330020 2 C s + 17 1.352297 2 C py 18 -1.167692 2 C pz + 32 1.144304 6 C py 33 -1.032445 6 C pz + 8 -0.850919 1 C py 46 0.829676 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.481328D-01 + MO Center= -4.6D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598425 1 C py 46 -0.599394 10 C px + 42 0.473326 10 C px 4 -0.465281 1 C py + 47 -0.383215 10 C py 9 -0.373037 1 C pz + 23 0.363211 5 H s 15 -0.360438 2 C s + 51 0.352214 12 H s 5 0.272041 1 C pz + + + center of mass + -------------- + x = 0.15845837 y = -0.23253800 z = 0.09040839 + + moments of inertia (a.u.) + ------------------ + 208.098543242526 -23.595102852297 -21.358964482942 + -23.595102852297 244.543787446954 72.651527470311 + -21.358964482942 72.651527470311 339.770742775660 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.167349 -2.081147 -2.081147 3.994945 + 1 0 1 0 0.061509 3.569809 3.569809 -7.078109 + 1 0 0 1 -0.076080 -1.182382 -1.182382 2.288684 + + 2 2 0 0 -19.205999 -70.870132 -70.870132 122.534266 + 2 1 1 0 0.460063 -7.347468 -7.347468 15.155000 + 2 1 0 1 0.020076 -6.486093 -6.486093 12.992261 + 2 0 2 0 -19.504132 -60.265377 -60.265377 101.026621 + 2 0 1 1 -0.418780 22.768720 22.768720 -45.956221 + 2 0 0 2 -20.469422 -30.148834 -30.148834 39.828245 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.254461 -1.556571 0.340110 -0.000815 -0.000439 -0.003101 + 2 C 0.301522 -0.279445 0.213223 -0.002796 0.005654 -0.017515 + 3 H -2.918501 -2.090595 -1.547261 -0.000580 -0.000393 0.002433 + 4 H -3.669309 -0.284238 1.145495 0.001918 -0.001844 -0.001374 + 5 H -2.166725 -3.256502 1.496363 0.000308 0.003168 -0.001738 + 6 C 2.405147 -1.313439 1.106232 -0.002457 -0.000550 -0.010006 + 7 H 2.367431 -3.026486 2.205329 -0.001885 0.008250 0.001109 + 8 H 4.206403 -0.352479 0.938516 -0.001579 0.000290 -0.000617 + 9 H 0.051509 1.320379 -3.104892 0.010037 -0.030954 0.003317 + 10 C 0.363740 2.157831 -1.195612 -0.004526 0.010556 0.015217 + 11 H -1.007361 3.527759 -0.436191 0.003018 0.004932 0.013724 + 12 H 2.235807 3.033800 -1.192393 -0.000644 0.001330 -0.001449 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36231020071577 + neb: sum0,sum0_old= 3.0497514549050250E-002 3.9442935136425758E-002 1 T 0.10000000000000002 + + neb: Path Energy # 5 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36235327909122 + neb: 3 -156.32676867234034 + neb: 4 -156.26073783182045 + neb: 5 -156.19672724554493 + neb: 6 -156.19645517757206 + neb: 7 -156.26028184804719 + neb: 8 -156.32653889696303 + neb: 9 -156.36231020071577 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36235327909122 +C -1.285513 -0.659469 0.129586 +C 0.015069 0.108947 0.035277 +H -1.466508 -1.244147 -0.779396 +H -2.126101 0.017982 0.271739 +H -1.259993 -1.363670 0.965631 +C 1.244432 -0.726768 -0.067450 +H 1.329902 -1.435912 0.771015 +H 2.159099 -0.128734 -0.110606 +H 1.042287 -1.110094 -1.094965 +C 0.075611 1.431711 -0.056774 +H -0.800915 2.046109 0.064967 +H 1.027755 1.942197 -0.145471 + 12 + energy= -156.32676867234034 +C -1.271690 -0.685376 0.141472 +C 0.024474 0.087711 0.063159 +H -1.479180 -1.221635 -0.788729 +H -2.098164 -0.008910 0.330142 +H -1.239530 -1.427896 0.938481 +C 1.245457 -0.725267 -0.003344 +H 1.312730 -1.467713 0.819503 +H 2.168617 -0.136680 -0.005793 +H 0.907600 -0.840701 -1.151329 +C 0.092709 1.396522 -0.138906 +H -0.763074 2.022281 0.009103 +H 1.055177 1.885814 -0.230206 + 12 + energy= -156.26073783182045 +C -1.259150 -0.710658 0.149102 +C 0.041448 0.057421 0.063524 +H -1.492856 -1.201760 -0.795675 +H -2.070698 -0.033387 0.382735 +H -1.220639 -1.484279 0.912854 +C 1.257885 -0.725295 0.088227 +H 1.300664 -1.497333 0.881570 +H 2.181214 -0.144461 0.088459 +H 0.757148 -0.577345 -1.223477 +C 0.108135 1.361720 -0.219954 +H -0.727574 1.998379 -0.037853 +H 1.079550 1.835150 -0.305960 + 12 + energy= -156.19672724554493 +C -1.248473 -0.733571 0.152809 +C 0.072976 0.006391 0.033067 +H -1.505899 -1.186059 -0.800063 +H -2.046251 -0.052773 0.424644 +H -1.205295 -1.528695 0.891731 +C 1.279238 -0.731517 0.204611 +H 1.293429 -1.523944 0.945607 +H 2.193900 -0.152600 0.164441 +H 0.595414 -0.322799 -1.291192 +C 0.122704 1.332615 -0.303069 +H -0.696655 1.976203 -0.073446 +H 1.100039 1.794900 -0.365587 + 12 + energy= -156.19645517757206 +C -1.237411 -0.753219 0.158817 +C 0.109918 -0.059273 0.052420 +H -1.514238 -1.171286 -0.804281 +H -2.026195 -0.068567 0.457346 +H -1.195834 -1.565200 0.874941 +C 1.279053 -0.721394 0.317365 +H 1.288373 -1.546902 0.992967 +H 2.201002 -0.161128 0.223425 +H 0.455812 -0.074486 -1.366198 +C 0.141934 1.288888 -0.405637 +H -0.664397 1.950221 -0.106273 +H 1.117111 1.760498 -0.411340 + 12 + energy= -156.26028184804719 +C -1.224100 -0.772891 0.168189 +C 0.126035 -0.093014 0.108694 +H -1.520755 -1.152322 -0.809801 +H -2.004147 -0.090548 0.498590 +H -1.183756 -1.610515 0.852797 +C 1.274135 -0.709553 0.405672 +H 1.280313 -1.566041 1.040442 +H 2.207515 -0.168877 0.297737 +H 0.325662 0.191017 -1.456189 +C 0.163381 1.219135 -0.499309 +H -0.624015 1.917197 -0.152675 +H 1.134859 1.714564 -0.470595 + 12 + energy= -156.32653889696303 +C -1.208983 -0.796733 0.175636 +C 0.140986 -0.119489 0.125683 +H -1.530937 -1.129993 -0.814917 +H -1.975499 -0.118495 0.549792 +H -1.166712 -1.664915 0.824289 +C 1.273861 -0.701749 0.494741 +H 1.268323 -1.584757 1.099549 +H 2.216347 -0.177192 0.391583 +H 0.181329 0.453261 -1.543212 +C 0.178769 1.169642 -0.576309 +H -0.579131 1.887514 -0.197438 +H 1.156775 1.661059 -0.545844 + 12 + energy= -156.36231020071577 +C -1.193009 -0.823702 0.179979 +C 0.159559 -0.147876 0.112833 +H -1.544403 -1.106295 -0.818775 +H -1.941714 -0.150412 0.606169 +H -1.146581 -1.723266 0.791841 +C 1.272748 -0.695042 0.585393 +H 1.252790 -1.601547 1.167009 +H 2.225931 -0.186524 0.496641 +H 0.027257 0.698714 -1.643037 +C 0.192483 1.141874 -0.632690 +H -0.533072 1.866809 -0.230822 +H 1.183138 1.605417 -0.630987 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 207 3.3649905334658552E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -156.296484 -156.196727 -156.373243 -156.196455 0.33650 0.00485 0.00355 0.12837 3450.1 + + + neb: iteration # 6 6 + neb: using fixed point + neb: ||,= 0.13130640041528271 0.21792356101380386 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 234.1 + Time prior to 1st pass: 234.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216181 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.783D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 922251 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3631970515 -2.77D+02 3.08D-04 1.83D-04 235.5 + d= 0,ls=0.0,diis 2 -156.3632296028 -3.26D-05 6.85D-05 4.88D-06 235.7 + d= 0,ls=0.0,diis 3 -156.3632296731 -7.03D-08 3.33D-05 5.55D-06 236.1 + d= 0,ls=0.0,diis 4 -156.3632303420 -6.69D-07 9.87D-06 1.81D-07 236.4 + d= 0,ls=0.0,diis 5 -156.3632303595 -1.74D-08 3.46D-06 6.76D-08 236.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3632303683 -8.86D-09 4.68D-07 2.22D-10 237.0 + d= 0,ls=0.0,diis 7 -156.3632303684 -4.21D-11 1.24D-07 1.26D-11 237.3 + + + Total DFT energy = -156.363230368372 + One electron energy = -446.454108421680 + Coulomb energy = 194.507010202675 + Exchange-Corr. energy = -24.610553966575 + Nuclear repulsion energy = 120.194421817209 + + Numeric. integr. density = 32.000005329820 + + Total iterative time = 3.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009628D+01 + MO Center= 7.6D-02, 1.4D+00, -5.6D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985241 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.096215D-01 + MO Center= 6.5D-02, 1.6D-02, -6.3D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333323 2 C s 30 0.253409 6 C s + 6 0.222914 1 C s 45 0.191065 10 C s + 11 0.170994 2 C s 10 -0.163016 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.926047D-01 + MO Center= -3.0D-01, -5.9D-01, 4.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512460 1 C s 30 -0.408975 6 C s + 1 -0.166912 1 C s 2 0.157505 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.780637D-01 + MO Center= 1.9D-01, 4.1D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416576 10 C s 30 -0.341436 6 C s + 6 -0.214333 1 C s 13 0.201264 2 C py + 41 0.174869 10 C s 40 -0.166453 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.177824D-01 + MO Center= 7.4D-02, 4.0D-01, 1.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470094 2 C s 45 -0.272232 10 C s + 30 -0.211281 6 C s 43 -0.207851 10 C py + 6 -0.184995 1 C s 3 0.151901 1 C px + 27 -0.152013 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.518784D-01 + MO Center= 1.4D-01, 1.4D-01, 4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.238706 10 C px 12 0.179410 2 C px + 4 -0.160004 1 C py 46 0.150328 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.456694D-01 + MO Center= 7.3D-02, 2.2D-01, -4.4D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.230686 2 C py 43 -0.231830 10 C py + 27 0.193847 6 C px 3 -0.182926 1 C px + 17 0.161030 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.395583D-01 + MO Center= 1.2D-01, -4.6D-01, -3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.247491 6 C pz 5 0.185136 1 C pz + 33 0.179896 6 C pz 38 -0.166636 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.916123D-01 + MO Center= -4.7D-01, -9.0D-01, -2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.314512 1 C pz 9 0.249761 1 C pz + 29 -0.222645 6 C pz 19 -0.202833 3 H s + 20 -0.186492 3 H s 33 -0.183984 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.698312D-01 + MO Center= -6.3D-01, -6.3D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.281724 1 C py 8 0.224108 1 C py + 21 0.201609 4 H s 22 0.189148 4 H s + 42 0.182010 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.543980D-01 + MO Center= 6.3D-01, -3.4D-01, -7.8D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.256533 6 C py 13 -0.230152 2 C py + 32 0.210455 6 C py 43 0.201078 10 C py + 37 0.195922 8 H s 36 0.189656 8 H s + 3 0.168697 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.326145D-01 + MO Center= 1.2D-01, 2.7D-01, -1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.281131 2 C px 3 -0.201822 1 C px + 16 0.199313 2 C px 27 -0.198501 6 C px + 28 0.196655 6 C py 42 -0.188234 10 C px + 50 0.176927 11 H s 7 -0.165583 1 C px + 46 -0.159623 10 C px 49 0.159274 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.390635D-01 + MO Center= 4.4D-02, 6.3D-01, -4.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376698 10 C pz 44 0.348362 10 C pz + 18 0.315343 2 C pz 14 0.307353 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.969874D-02 + MO Center= -8.1D-03, 5.4D-01, -4.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.638199 2 C pz 48 -0.640322 10 C pz + 14 0.379292 2 C pz 20 0.341123 3 H s + 44 -0.335605 10 C pz 39 0.265394 9 H s + 24 -0.218961 5 H s 35 -0.219609 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.163117D-01 + MO Center= 1.3D-01, -5.6D-01, -7.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.275579 6 C s 6 1.178828 1 C s + 39 -0.779595 9 H s 35 -0.668906 7 H s + 24 -0.650109 5 H s 20 -0.646204 3 H s + 45 0.593006 10 C s 37 -0.576547 8 H s + 22 -0.559594 4 H s 52 -0.477729 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.510091D-01 + MO Center= 3.1D-01, -1.5D-01, -3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.898530 8 H s 22 0.879992 4 H s + 32 -0.721343 6 C py 39 -0.708503 9 H s + 8 -0.605198 1 C py 35 -0.608121 7 H s + 52 0.559350 12 H s 47 -0.488652 10 C py + 31 -0.451649 6 C px 45 -0.443622 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.692875D-01 + MO Center= -2.0D-01, 7.0D-01, 1.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.010596 11 H s 52 -0.920725 12 H s + 46 0.840998 10 C px 22 0.740376 4 H s + 7 0.680599 1 C px 37 -0.492914 8 H s + 24 -0.478277 5 H s 31 0.478295 6 C px + 35 0.375656 7 H s 6 0.352680 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.819081D-01 + MO Center= -2.3D-01, -9.2D-01, 2.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.781782 1 C s 30 -1.403018 6 C s + 24 -1.087108 5 H s 20 -0.829442 3 H s + 39 0.803330 9 H s 37 0.752659 8 H s + 22 -0.566966 4 H s 35 0.462486 7 H s + 8 -0.369578 1 C py 31 -0.261235 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.897811D-01 + MO Center= 1.4D-01, -6.5D-01, -8.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.062748 7 H s 33 1.020191 6 C pz + 39 0.886642 9 H s 20 0.781587 3 H s + 45 0.736919 10 C s 9 0.712154 1 C pz + 24 -0.608476 5 H s 6 -0.526141 1 C s + 52 -0.484333 12 H s 18 -0.480191 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.991584D-01 + MO Center= 3.3D-01, 8.3D-01, 1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.707134 10 C s 30 -1.037124 6 C s + 50 -1.010375 11 H s 52 -1.011223 12 H s + 37 0.778929 8 H s 35 0.592520 7 H s + 6 -0.587195 1 C s 17 -0.462549 2 C py + 22 0.461170 4 H s 24 0.443865 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.088960D-01 + MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.269635 3 H s 9 1.088144 1 C pz + 24 -0.904902 5 H s 39 -0.854554 9 H s + 35 0.815986 7 H s 33 -0.782285 6 C pz + 15 0.396544 2 C s 22 -0.332523 4 H s + 30 -0.321642 6 C s 5 0.281565 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.357459D-01 + MO Center= -1.3D-01, 2.5D-01, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.109287 4 H s 37 -0.966149 8 H s + 8 -0.879683 1 C py 50 -0.854281 11 H s + 32 0.832165 6 C py 52 0.681739 12 H s + 46 -0.631320 10 C px 35 0.627702 7 H s + 24 -0.617682 5 H s 30 0.610007 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.576669D-01 + MO Center= -8.5D-02, -3.6D-01, 6.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.898338 2 C s 30 -1.112514 6 C s + 31 1.081707 6 C px 6 -1.071300 1 C s + 7 -1.012834 1 C px 45 -0.752339 10 C s + 17 -0.691270 2 C py 8 -0.537208 1 C py + 47 0.372494 10 C py 39 0.362440 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.456238D-01 + MO Center= 1.4D-01, 1.8D-01, -7.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.398838 2 C px 46 -1.496123 10 C px + 30 -1.328551 6 C s 6 1.151982 1 C s + 52 1.142441 12 H s 50 -1.108931 11 H s + 31 0.990798 6 C px 7 0.980030 1 C px + 32 -0.970538 6 C py 8 0.892609 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.368936D-01 + MO Center= 7.7D-02, 1.2D+00, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.119475 2 C py 45 -2.924129 10 C s + 47 2.885099 10 C py 15 2.334421 2 C s + 31 -0.934639 6 C px 7 0.834567 1 C px + 37 0.666305 8 H s 22 0.614956 4 H s + 8 -0.464364 1 C py 52 -0.456519 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.485411D-01 + MO Center= -2.5D-02, -6.3D-01, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.646537 6 C px 7 -0.504720 1 C px + 8 0.497685 1 C py 27 -0.473230 6 C px + 3 0.440517 1 C px 21 -0.362107 4 H s + 15 0.356785 2 C s 36 -0.353603 8 H s + 43 0.311940 10 C py 4 -0.306168 1 C py + + + center of mass + -------------- + x = 0.01575532 y = 0.02137742 z = 0.01655360 + + moments of inertia (a.u.) + ------------------ + 196.227347525451 -4.205345566491 15.527000805157 + -4.205345566491 213.716990560806 6.144904798180 + 15.527000805157 6.144904798180 382.951788777497 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.025285 -0.190570 -0.190570 0.355855 + 1 0 1 0 -0.191541 0.205718 0.205718 -0.602976 + 1 0 0 1 -0.004965 -0.205134 -0.205134 0.405303 + + 2 2 0 0 -18.913783 -74.998285 -74.998285 131.082787 + 2 1 1 0 0.209586 -1.403171 -1.403171 3.015928 + 2 1 0 1 -0.060158 4.923069 4.923069 -9.906296 + 2 0 2 0 -19.524314 -68.470124 -68.470124 117.415935 + 2 0 1 1 -0.138643 1.801599 1.801599 -3.741841 + 2 0 0 2 -20.642569 -16.740093 -16.740093 12.837617 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429457 -1.246566 0.248147 0.000336 -0.001738 -0.002612 + 2 C 0.025181 0.211394 0.077410 0.005722 -0.009921 -0.009925 + 3 H -2.770556 -2.349276 -1.474467 -0.001549 0.000112 0.001388 + 4 H -4.018685 0.033275 0.518013 0.003218 -0.001491 -0.000333 + 5 H -2.379534 -2.582806 1.824750 0.000040 0.001370 -0.002188 + 6 C 2.349599 -1.371200 -0.133114 0.002012 -0.002031 0.014588 + 7 H 2.509610 -2.719974 1.446245 0.002258 0.005769 0.013262 + 8 H 4.079648 -0.242347 -0.201485 0.001055 -0.001727 -0.000267 + 9 H 1.977522 -2.099890 -2.064736 -0.018787 0.022190 -0.010183 + 10 C 0.142808 2.709774 -0.105166 0.000954 -0.005804 -0.008289 + 11 H -1.515650 3.869612 0.114368 0.005000 -0.004816 0.004650 + 12 H 1.944716 3.668018 -0.281046 -0.000260 -0.001911 -0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36323036837175 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 237.9 + Time prior to 1st pass: 237.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216101 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152441 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3297829592 -2.77D+02 6.83D-04 9.00D-04 238.6 + d= 0,ls=0.0,diis 2 -156.3299603394 -1.77D-04 1.94D-04 4.01D-05 238.9 + d= 0,ls=0.0,diis 3 -156.3299612912 -9.52D-07 8.84D-05 3.94D-05 239.2 + d= 0,ls=0.0,diis 4 -156.3299661962 -4.90D-06 1.32D-05 2.73D-07 239.5 + d= 0,ls=0.0,diis 5 -156.3299662355 -3.93D-08 4.77D-06 4.35D-08 239.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3299662400 -4.51D-09 1.79D-06 1.35D-08 240.1 + d= 0,ls=0.0,diis 7 -156.3299662418 -1.81D-09 5.97D-07 2.14D-10 240.4 + + + Total DFT energy = -156.329966241798 + One electron energy = -447.707308556263 + Coulomb energy = 195.121564162913 + Exchange-Corr. energy = -24.601013942939 + Nuclear repulsion energy = 120.856792094491 + + Numeric. integr. density = 31.999975186564 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009020D+01 + MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985384 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.191286D-01 + MO Center= 1.2D-01, -2.5D-02, -1.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.351436 2 C s 30 0.255359 6 C s + 6 0.203888 1 C s 45 0.173597 10 C s + 11 0.168622 2 C s 10 -0.165131 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.957049D-01 + MO Center= -5.3D-01, -5.6D-01, 8.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.546658 1 C s 30 -0.343248 6 C s + 1 -0.178231 1 C s 2 0.168310 1 C s + 12 -0.151821 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.754189D-01 + MO Center= 3.2D-01, 4.4D-01, -2.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.418537 10 C s 30 -0.373970 6 C s + 13 0.204587 2 C py 41 0.174705 10 C s + 40 -0.167507 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.183958D-01 + MO Center= 2.3D-01, 2.1D-01, 4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470026 2 C s 45 -0.260760 10 C s + 30 -0.246995 6 C s 43 -0.186713 10 C py + 6 -0.183900 1 C s 27 -0.169696 6 C px + 3 0.150258 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.629631D-01 + MO Center= 3.1D-01, -3.1D-01, 8.1D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.212679 6 C pz 42 -0.166744 10 C px + 34 0.164863 7 H s 33 0.160801 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.469966D-01 + MO Center= 3.7D-02, 2.4D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.237021 10 C py 13 0.230284 2 C py + 27 0.190500 6 C px 3 -0.178712 1 C px + 17 0.171693 2 C py 45 -0.171674 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.352180D-01 + MO Center= -1.5D-01, 5.6D-02, -1.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.215719 10 C px 5 0.181210 1 C pz + 29 0.153712 6 C pz 23 0.150225 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.939163D-01 + MO Center= -5.8D-01, -7.2D-01, -6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.300996 1 C pz 9 0.240097 1 C pz + 19 -0.212080 3 H s 20 -0.195460 3 H s + 29 -0.193788 6 C pz 33 -0.168440 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.713265D-01 + MO Center= -5.5D-01, -5.2D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.275028 1 C py 8 0.218968 1 C py + 42 0.192822 10 C px 21 0.188708 4 H s + 22 0.174285 4 H s 23 -0.163563 5 H s + 24 -0.160288 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.500516D-01 + MO Center= 4.0D-01, -2.5D-01, 5.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.241114 1 C px 37 0.209151 8 H s + 27 0.189909 6 C px 36 0.187558 8 H s + 7 0.184728 1 C px 12 -0.185434 2 C px + 13 -0.173183 2 C py 28 0.167737 6 C py + 31 0.153966 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.262148D-01 + MO Center= 3.8D-01, 1.3D-02, -4.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.268470 6 C py 12 0.228343 2 C px + 32 0.212430 6 C py 16 0.173823 2 C px + 50 0.167405 11 H s 39 -0.159580 9 H s + + Vector 16 Occ=2.000000D+00 E=-2.283400D-01 + MO Center= 1.4D-01, 5.8D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377002 10 C pz 44 0.345072 10 C pz + 18 0.308935 2 C pz 14 0.283267 2 C pz + 39 0.172675 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.946800D-02 + MO Center= -3.0D-02, 4.9D-01, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.660948 2 C pz 48 -0.622688 10 C pz + 20 0.411007 3 H s 14 0.380369 2 C pz + 39 0.325370 9 H s 44 -0.317946 10 C pz + 24 -0.164572 5 H s 35 -0.164468 7 H s + 45 0.158014 10 C s + + Vector 18 Occ=0.000000D+00 E= 9.515102D-02 + MO Center= 6.5D-01, -8.8D-01, -3.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.224432 6 C s 39 -1.072011 9 H s + 6 0.703747 1 C s 35 -0.695272 7 H s + 24 -0.490802 5 H s 20 -0.456585 3 H s + 32 -0.428141 6 C py 45 0.363662 10 C s + 33 -0.360824 6 C pz 8 -0.286793 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.398931D-01 + MO Center= 1.7D-01, 1.9D-01, 2.4D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.072225 1 C s 22 -0.990538 4 H s + 37 -0.977195 8 H s 52 -0.682677 12 H s + 45 0.579356 10 C s 31 0.536507 6 C px + 47 0.518752 10 C py 39 0.489586 9 H s + 32 0.485809 6 C py 50 -0.453133 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.699077D-01 + MO Center= -1.8D-02, 6.0D-01, 8.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.993213 11 H s 52 -0.855386 12 H s + 46 0.809062 10 C px 22 0.791786 4 H s + 7 0.714944 1 C px 37 -0.631184 8 H s + 35 0.570672 7 H s 31 0.438860 6 C px + 33 -0.439245 6 C pz 16 0.274705 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.737819D-01 + MO Center= -3.5D-01, -1.0D+00, 3.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.423517 5 H s 6 -1.066307 1 C s + 39 -0.811115 9 H s 8 0.735233 1 C py + 33 -0.681782 6 C pz 30 0.643146 6 C s + 35 0.536287 7 H s 37 -0.531611 8 H s + 9 -0.397692 1 C pz 20 0.399036 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.831299D-01 + MO Center= -4.2D-02, -7.6D-01, 6.5D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.473327 1 C s 35 1.158879 7 H s + 20 -1.094451 3 H s 30 -0.856914 6 C s + 33 -0.730016 6 C pz 22 -0.574409 4 H s + 45 -0.516531 10 C s 52 0.464955 12 H s + 37 0.439350 8 H s 9 -0.433618 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.018828D-01 + MO Center= 6.4D-01, 9.5D-01, 6.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.748510 10 C s 30 -1.285211 6 C s + 52 -1.079785 12 H s 50 -1.048899 11 H s + 37 0.900450 8 H s 35 0.614394 7 H s + 6 -0.504191 1 C s 17 -0.488886 2 C py + 47 0.411008 10 C py 33 -0.376226 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.099860D-01 + MO Center= -9.1D-01, -9.1D-01, -1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.389764 3 H s 9 1.209053 1 C pz + 24 -0.895812 5 H s 22 -0.681028 4 H s + 35 0.562332 7 H s 15 0.527938 2 C s + 39 -0.522825 9 H s 30 -0.461798 6 C s + 33 -0.442509 6 C pz 45 -0.442383 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.381784D-01 + MO Center= -2.0D-01, 2.7D-01, 1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.063855 4 H s 50 -0.965579 11 H s + 8 -0.873812 1 C py 37 -0.859927 8 H s + 32 0.797028 6 C py 24 -0.713117 5 H s + 35 0.705967 7 H s 52 0.669164 12 H s + 46 -0.665115 10 C px 30 0.626226 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.620196D-01 + MO Center= -2.2D-01, -3.6D-01, 6.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.923932 2 C s 6 -1.150361 1 C s + 31 1.070033 6 C px 7 -1.059447 1 C px + 30 -1.020246 6 C s 45 -0.738629 10 C s + 17 -0.709222 2 C py 8 -0.595188 1 C py + 50 0.392708 11 H s 47 0.351463 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.463631D-01 + MO Center= 2.7D-01, 1.5D-01, -3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.423852 2 C px 30 -1.507994 6 C s + 46 -1.471256 10 C px 52 1.150188 12 H s + 6 1.131830 1 C s 31 1.093997 6 C px + 50 -1.069765 11 H s 32 -0.989791 6 C py + 7 0.933166 1 C px 8 0.848809 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.301959D-01 + MO Center= 1.1D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093025 2 C py 45 -2.941020 10 C s + 47 2.806998 10 C py 15 2.295810 2 C s + 31 -0.956451 6 C px 7 0.806614 1 C px + 37 0.676189 8 H s 22 0.563308 4 H s + 52 -0.471031 12 H s 30 0.463437 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.481338D-01 + MO Center= -5.8D-02, -6.7D-01, 6.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.681916 6 C px 8 0.557732 1 C py + 27 -0.490786 6 C px 7 -0.462617 1 C px + 3 0.429633 1 C px 15 0.370378 2 C s + 21 -0.367140 4 H s 36 -0.329358 8 H s + 4 -0.318930 1 C py 43 0.297096 10 C py + + + center of mass + -------------- + x = 0.03026242 y = -0.00771398 z = 0.02458906 + + moments of inertia (a.u.) + ------------------ + 192.649697692404 -8.209931244475 12.339310518729 + -8.209931244475 212.441207915834 15.716878402876 + 12.339310518729 15.716878402876 375.099481510292 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.047844 -0.386823 -0.386823 0.725802 + 1 0 1 0 -0.202195 0.571322 0.571322 -1.344840 + 1 0 0 1 0.021550 -0.294333 -0.294333 0.610216 + + 2 2 0 0 -19.004837 -74.005071 -74.005071 129.005305 + 2 1 1 0 0.395262 -2.782836 -2.782836 5.960934 + 2 1 0 1 0.140365 3.965451 3.965451 -7.790538 + 2 0 2 0 -19.987498 -66.879064 -66.879064 113.770631 + 2 0 1 1 -0.386222 4.682699 4.682699 -9.751620 + 2 0 0 2 -20.558221 -17.256832 -17.256832 13.955443 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.403626 -1.296441 0.273082 0.001107 -0.003461 -0.005037 + 2 C 0.039690 0.176002 0.137562 0.014089 -0.021746 -0.021286 + 3 H -2.794911 -2.304809 -1.493231 -0.002495 0.000146 0.002464 + 4 H -3.966084 -0.018859 0.633590 0.006294 -0.002580 -0.000902 + 5 H -2.338883 -2.709776 1.772278 -0.000152 0.002226 -0.003613 + 6 C 2.350741 -1.369386 -0.021342 0.003506 -0.002604 0.036569 + 7 H 2.474355 -2.783533 1.531323 0.004438 0.007914 0.027263 + 8 H 4.097055 -0.257688 0.003821 0.003548 -0.001979 0.000845 + 9 H 1.728292 -1.584328 -2.159866 -0.041824 0.043549 -0.029456 + 10 C 0.175315 2.644855 -0.261043 0.001893 -0.009932 -0.016075 + 11 H -1.445430 3.825899 0.000782 0.009691 -0.008448 0.009205 + 12 H 1.998686 3.558078 -0.448037 -0.000095 -0.003086 0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.32996624179765 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 241.1 + Time prior to 1st pass: 241.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 216038 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.953D+05 #integrals = 8.869D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1152097 + + Grid integrated density: 32.000032611151 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2641766931 -2.77D+02 7.64D-04 8.55D-04 241.7 + Grid integrated density: 32.000032617643 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2643694041 -1.93D-04 1.76D-04 2.34D-05 242.0 + Grid integrated density: 32.000032616381 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2643699147 -5.11D-07 8.89D-05 2.86D-05 242.3 + Grid integrated density: 32.000032616069 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2643733867 -3.47D-06 2.95D-05 1.23D-06 242.6 + Grid integrated density: 32.000032619748 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2643735343 -1.48D-07 9.28D-06 3.45D-07 242.9 + Grid integrated density: 32.000032618646 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2643735786 -4.42D-08 2.44D-06 9.32D-09 243.2 + Grid integrated density: 32.000032618724 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2643735801 -1.55D-09 1.56D-06 1.30D-09 243.6 + + + Total DFT energy = -156.264373580125 + One electron energy = -447.871980180507 + Coulomb energy = 195.166806799573 + Exchange-Corr. energy = -24.561344823003 + Nuclear repulsion energy = 121.002144623813 + + Numeric. integr. density = 32.000032618724 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008207D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985489 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.291721D-01 + MO Center= 1.6D-01, -5.9D-02, -2.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.392618 2 C s 30 0.231503 6 C s + 6 0.189940 1 C s 10 -0.169502 2 C s + 11 0.166677 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.992675D-01 + MO Center= -6.4D-01, -5.5D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559133 1 C s 30 -0.286826 6 C s + 1 -0.183488 1 C s 2 0.173735 1 C s + 12 -0.154996 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.698543D-01 + MO Center= 3.9D-01, 4.2D-01, -3.6D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415538 10 C s 30 0.385637 6 C s + 13 -0.206128 2 C py 41 -0.171581 10 C s + 40 0.165968 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.252636D-01 + MO Center= 4.2D-01, 1.5D-02, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465037 2 C s 30 -0.286970 6 C s + 45 -0.264376 10 C s 27 -0.182869 6 C px + 6 -0.177239 1 C s 43 -0.154166 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.706492D-01 + MO Center= 1.3D-01, -2.7D-01, 5.4D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.174798 6 C pz 12 0.167405 2 C px + 42 0.166400 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.487657D-01 + MO Center= 5.5D-02, 2.0D-01, 5.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.223053 10 C py 13 0.213560 2 C py + 27 0.198096 6 C px 45 -0.195438 10 C s + 17 0.168487 2 C py 4 0.162477 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.286154D-01 + MO Center= -5.0D-01, -1.9D-01, 2.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.264922 1 C pz 9 0.202558 1 C pz + 42 0.165672 10 C px 23 0.160458 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.882603D-01 + MO Center= -3.7D-01, -2.5D-01, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.207647 1 C pz 43 0.186219 10 C py + 29 -0.180627 6 C pz 19 -0.174751 3 H s + 9 0.168712 1 C pz 20 -0.162565 3 H s + 33 -0.162805 6 C pz 13 -0.160690 2 C py + 4 0.158286 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.725781D-01 + MO Center= -3.2D-01, -1.2D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234216 1 C py 42 0.197474 10 C px + 8 0.188637 1 C py 21 0.178408 4 H s + 22 0.164456 4 H s 23 -0.164005 5 H s + 27 -0.164496 6 C px 24 -0.156668 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.515916D-01 + MO Center= 1.9D-01, 8.7D-03, 4.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.245760 1 C px 12 -0.208382 2 C px + 7 0.190557 1 C px 37 0.181031 8 H s + 27 0.178669 6 C px 52 0.167242 12 H s + 42 0.161140 10 C px 36 0.154688 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.292891D-01 + MO Center= 3.4D-01, -1.7D-01, -6.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.256557 6 C py 32 0.199790 6 C py + 39 -0.195624 9 H s 12 0.182732 2 C px + 14 0.173775 2 C pz 18 0.150447 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.999000D-01 + MO Center= 3.5D-01, 4.5D-01, -2.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.394379 10 C pz 44 0.341010 10 C pz + 18 0.273246 2 C pz 33 -0.236888 6 C pz + 39 0.228707 9 H s 14 0.219450 2 C pz + 29 -0.186878 6 C pz + + Vector 17 Occ=0.000000D+00 E= 2.697519D-02 + MO Center= 7.8D-01, -6.8D-01, -7.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.104189 9 H s 30 -0.706166 6 C s + 33 0.459182 6 C pz 20 0.315807 3 H s + 35 0.306431 7 H s 32 0.275999 6 C py + 6 -0.266727 1 C s 18 0.242971 2 C pz + 29 0.224237 6 C pz 38 0.217944 9 H s + + Vector 18 Occ=0.000000D+00 E= 3.740609D-02 + MO Center= 1.0D-01, 3.7D-01, -9.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.656339 2 C pz 48 -0.579528 10 C pz + 30 0.417879 6 C s 14 0.362231 2 C pz + 20 0.349113 3 H s 44 -0.299300 10 C pz + 35 -0.282950 7 H s 45 0.274563 10 C s + 33 -0.185003 6 C pz 24 -0.183946 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.333216D-01 + MO Center= -7.4D-02, -1.4D-03, 1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.404030 1 C s 22 -0.898399 4 H s + 37 -0.888960 8 H s 52 -0.686698 12 H s + 24 -0.672547 5 H s 30 0.624641 6 C s + 45 0.596477 10 C s 31 0.526577 6 C px + 47 0.494429 10 C py 20 -0.485123 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.621583D-01 + MO Center= 5.2D-01, -8.7D-01, 4.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.190380 7 H s 24 0.906423 5 H s + 37 -0.796226 8 H s 33 -0.718484 6 C pz + 32 0.701144 6 C py 8 0.687588 1 C py + 39 -0.417633 9 H s 22 -0.349655 4 H s + 52 -0.327518 12 H s 9 -0.276674 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.705731D-01 + MO Center= -7.1D-01, 3.3D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.033498 4 H s 50 0.905273 11 H s + 24 -0.813389 5 H s 7 0.809086 1 C px + 52 -0.789889 12 H s 46 0.731898 10 C px + 8 -0.478048 1 C py 31 0.338273 6 C px + 16 0.282254 2 C px 37 -0.277209 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.810758D-01 + MO Center= -1.1D-01, -8.2D-01, 9.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.705351 1 C s 30 -1.110385 6 C s + 20 -1.077428 3 H s 35 0.967033 7 H s + 24 -0.725172 5 H s 37 0.688052 8 H s + 33 -0.501830 6 C pz 22 -0.492608 4 H s + 45 -0.386591 10 C s 52 0.383129 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.026426D-01 + MO Center= 5.1D-01, 4.7D-01, -2.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.434961 6 C s 45 -1.439188 10 C s + 52 0.945120 12 H s 50 0.930771 11 H s + 37 -0.896763 8 H s 20 -0.709006 3 H s + 35 -0.654562 7 H s 15 -0.620781 2 C s + 9 -0.491618 1 C pz 17 0.493348 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.096677D-01 + MO Center= -9.8D-01, -2.6D-01, -1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.271815 3 H s 45 -1.189573 10 C s + 9 1.157473 1 C pz 24 -0.836711 5 H s + 22 -0.809177 4 H s 52 0.635896 12 H s + 50 0.630518 11 H s 15 0.440805 2 C s + 18 -0.405289 2 C pz 5 0.306737 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.431479D-01 + MO Center= -7.2D-02, 3.1D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.026936 11 H s 22 0.949645 4 H s + 37 -0.872851 8 H s 8 -0.856119 1 C py + 32 0.788109 6 C py 35 0.768050 7 H s + 52 0.763412 12 H s 46 -0.740103 10 C px + 24 -0.730636 5 H s 6 -0.540751 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.594627D-01 + MO Center= -3.3D-01, -3.0D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.905188 2 C s 6 -1.205086 1 C s + 7 -1.098328 1 C px 31 0.988660 6 C px + 30 -0.885140 6 C s 45 -0.770929 10 C s + 17 -0.674061 2 C py 50 0.579989 11 H s + 8 -0.572450 1 C py 46 0.391650 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.531676D-01 + MO Center= 4.0D-01, 9.1D-02, -4.6D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.479585 2 C px 30 -1.620707 6 C s + 46 -1.399057 10 C px 31 1.187466 6 C px + 32 -1.127968 6 C py 15 1.107610 2 C s + 52 1.088876 12 H s 6 1.057322 1 C s + 50 -0.995775 11 H s 7 0.881028 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.235847D-01 + MO Center= 1.5D-01, 1.0D+00, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.026620 2 C py 45 -2.814248 10 C s + 47 2.650253 10 C py 15 2.041897 2 C s + 31 -1.086658 6 C px 7 0.756088 1 C px + 37 0.725523 8 H s 18 -0.609013 2 C pz + 30 0.591583 6 C s 48 -0.560292 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.469927D-01 + MO Center= -1.2D-01, -5.9D-01, 9.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.615019 6 C px 8 0.563249 1 C py + 27 -0.494173 6 C px 7 -0.427231 1 C px + 3 0.401116 1 C px 21 -0.376638 4 H s + 4 -0.339049 1 C py 43 0.329905 10 C py + 23 0.303882 5 H s 36 -0.298171 8 H s + + + center of mass + -------------- + x = 0.05212278 y = -0.04171087 z = 0.02949031 + + moments of inertia (a.u.) + ------------------ + 191.065067674166 -11.203535447744 7.087671034210 + -11.203535447744 214.198851833855 25.954528982353 + 7.087671034210 25.954528982353 369.736993550209 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.077245 -0.680256 -0.680256 1.283266 + 1 0 1 0 -0.263102 0.974349 0.974349 -2.211800 + 1 0 0 1 0.069925 -0.332639 -0.332639 0.735204 + + 2 2 0 0 -19.105860 -73.520131 -73.520131 127.934401 + 2 1 1 0 0.539369 -3.830262 -3.830262 8.199893 + 2 1 0 1 0.292572 2.431489 2.431489 -4.570405 + 2 0 2 0 -20.515531 -65.681377 -65.681377 110.847223 + 2 0 1 1 -0.550501 7.759463 7.759463 -16.069426 + 2 0 0 2 -20.579538 -18.251476 -18.251476 15.923415 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.379959 -1.345091 0.286950 0.001472 -0.004293 -0.005425 + 2 C 0.071529 0.119908 0.133355 0.024420 -0.035240 -0.025677 + 3 H -2.822614 -2.267630 -1.506739 -0.001484 0.001272 0.003477 + 4 H -3.913374 -0.065065 0.734769 0.006883 -0.003380 -0.001296 + 5 H -2.301760 -2.817618 1.723347 -0.001015 0.002316 -0.004107 + 6 C 2.377645 -1.372695 0.149824 0.000103 -0.000165 0.054703 + 7 H 2.451918 -2.842089 1.652884 0.004659 0.008745 0.030157 + 8 H 4.122893 -0.272546 0.184646 0.003603 -0.002083 0.001043 + 9 H 1.439041 -1.078837 -2.288891 -0.055250 0.058145 -0.043066 + 10 C 0.204398 2.579515 -0.416872 0.003475 -0.012276 -0.022235 + 11 H -1.379928 3.780392 -0.091263 0.012893 -0.009219 0.012175 + 12 H 2.045411 3.461768 -0.593090 0.000241 -0.003823 0.000251 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 0.09 | + ---------------------------------------- + | WALL | 0.02 | 0.18 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.26437358012487 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 246.0 + Time prior to 1st pass: 246.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.959D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 920609 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1991082126 -2.77D+02 4.64D-04 3.48D-04 246.7 + d= 0,ls=0.0,diis 2 -156.1991736792 -6.55D-05 1.57D-04 1.02D-05 247.0 + d= 0,ls=0.0,diis 3 -156.1991736500 2.92D-08 1.11D-04 1.52D-05 247.4 + d= 0,ls=0.0,diis 4 -156.1991752694 -1.62D-06 4.24D-05 6.12D-06 247.6 + d= 0,ls=0.0,diis 5 -156.1991761602 -8.91D-07 1.45D-05 1.08D-07 248.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1991761775 -1.73D-08 5.32D-06 5.39D-08 248.3 + d= 0,ls=0.0,diis 7 -156.1991761862 -8.69D-09 5.10D-06 7.26D-09 248.6 + + + Total DFT energy = -156.199176186228 + One electron energy = -447.160766031419 + Coulomb energy = 194.788457375520 + Exchange-Corr. energy = -24.537867500667 + Nuclear repulsion energy = 120.710999970338 + + Numeric. integr. density = 31.999987428400 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008131D+01 + MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985576 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.373159D-01 + MO Center= 1.3D-01, -6.8D-02, -5.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452434 2 C s 6 0.194978 1 C s + 10 -0.176031 2 C s 30 0.168973 6 C s + 11 0.167810 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.033542D-01 + MO Center= -7.0D-01, -5.2D-01, 9.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560902 1 C s 30 -0.212482 6 C s + 1 -0.185342 1 C s 2 0.176159 1 C s + 12 -0.155485 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.636277D-01 + MO Center= 4.9D-01, 3.0D-01, 3.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.396689 6 C s 45 -0.397410 10 C s + 13 -0.202156 2 C py 41 -0.160077 10 C s + 40 0.156697 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.313472D-01 + MO Center= 4.3D-01, 3.4D-02, 7.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477217 2 C s 30 -0.316934 6 C s + 45 -0.296600 10 C s 6 -0.170159 1 C s + 27 -0.154939 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.748593D-01 + MO Center= -4.0D-02, -2.5D-01, -1.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.176123 2 C px 16 -0.162163 2 C px + 3 0.160726 1 C px 42 -0.157557 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.487752D-01 + MO Center= -1.7D-02, 6.2D-02, 8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202951 1 C py 27 0.197240 6 C px + 13 0.193408 2 C py 43 -0.190730 10 C py + 45 -0.190554 10 C s 17 0.160106 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.329324D-01 + MO Center= -6.1D-01, -4.0D-01, 3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.291646 1 C pz 9 0.224728 1 C pz + 19 -0.160274 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.790023D-01 + MO Center= -5.7D-01, -9.9D-02, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242565 1 C py 13 -0.237521 2 C py + 43 0.235543 10 C py 8 0.198092 1 C py + 21 0.189173 4 H s 22 0.185670 4 H s + 17 -0.164151 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.719592D-01 + MO Center= 4.1D-01, 1.5D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.221452 10 C px 28 -0.169562 6 C py + 36 -0.162904 8 H s 46 0.158408 10 C px + 34 0.155699 7 H s 49 -0.151975 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.539011D-01 + MO Center= 1.7D-01, 2.8D-02, -5.1D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.200854 1 C px 42 0.184807 10 C px + 52 0.166788 12 H s 7 0.157643 1 C px + 12 -0.156315 2 C px 46 0.150626 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.471309D-01 + MO Center= 6.9D-02, -9.3D-02, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.206306 2 C px 39 -0.202806 9 H s + 14 0.176435 2 C pz 28 0.174550 6 C py + 5 -0.165575 1 C pz 20 0.159726 3 H s + 18 0.156400 2 C pz 27 -0.154479 6 C px + 19 0.151964 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.599694D-01 + MO Center= 6.1D-01, 3.2D-01, -2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.450367 10 C pz 33 -0.375963 6 C pz + 44 0.344014 10 C pz 29 -0.252525 6 C pz + 32 -0.210545 6 C py 28 -0.187614 6 C py + 39 0.167807 9 H s + + Vector 17 Occ=0.000000D+00 E=-3.680487D-02 + MO Center= 7.4D-01, -3.3D-01, -7.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.883251 9 H s 30 -0.430915 6 C s + 33 0.409712 6 C pz 29 0.269942 6 C pz + 38 0.263754 9 H s 45 -0.228331 10 C s + 48 0.224670 10 C pz 32 0.193722 6 C py + 35 0.164047 7 H s 44 0.160663 10 C pz + + Vector 18 Occ=0.000000D+00 E= 3.062844D-02 + MO Center= 7.5D-02, 1.5D-01, -3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.766488 2 C pz 39 0.552865 9 H s + 48 -0.457736 10 C pz 20 0.451632 3 H s + 14 0.397816 2 C pz 15 -0.332638 2 C s + 45 0.240742 10 C s 30 0.232482 6 C s + 44 -0.226180 10 C pz 17 0.170720 2 C py + + Vector 19 Occ=0.000000D+00 E= 1.306986D-01 + MO Center= -3.2D-01, -2.7D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506358 1 C s 24 -0.880967 5 H s + 22 -0.861455 4 H s 37 -0.710980 8 H s + 30 0.645613 6 C s 52 -0.630514 12 H s + 45 0.559948 10 C s 20 -0.534546 3 H s + 35 -0.473324 7 H s 31 0.468625 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.635641D-01 + MO Center= -3.0D-01, -8.2D-01, 5.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.089500 5 H s 8 0.939522 1 C py + 22 -0.939457 4 H s 35 0.927524 7 H s + 37 -0.693840 8 H s 32 0.631924 6 C py + 33 -0.456667 6 C pz 9 -0.283914 1 C pz + 4 0.255063 1 C py 47 0.242170 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.686768D-01 + MO Center= -1.3D-01, 3.8D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.902237 11 H s 7 0.850485 1 C px + 52 -0.848610 12 H s 22 0.761824 4 H s + 46 0.741305 10 C px 37 -0.572533 8 H s + 35 0.554772 7 H s 24 -0.464284 5 H s + 15 -0.416363 2 C s 31 0.394208 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.811661D-01 + MO Center= -2.2D-01, -6.0D-01, -8.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.792111 1 C s 20 -1.186981 3 H s + 30 -0.972983 6 C s 35 0.799194 7 H s + 37 0.666399 8 H s 24 -0.578478 5 H s + 45 -0.580685 10 C s 15 -0.546344 2 C s + 52 0.487170 12 H s 22 -0.460889 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.042463D-01 + MO Center= -1.7D-01, -7.4D-01, 5.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.478040 6 C s 20 -1.172990 3 H s + 9 -1.021520 1 C pz 37 -0.787013 8 H s + 35 -0.781789 7 H s 15 -0.774684 2 C s + 24 0.690734 5 H s 22 0.627158 4 H s + 45 -0.390543 10 C s 50 0.349570 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.097205D-01 + MO Center= -7.6D-02, 8.0D-01, -4.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.815427 10 C s 50 -1.063368 11 H s + 52 -1.042161 12 H s 30 -0.833221 6 C s + 20 -0.705012 3 H s 9 -0.670250 1 C pz + 22 0.609856 4 H s 37 0.524188 8 H s + 24 0.464206 5 H s 35 0.439630 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.498095D-01 + MO Center= 3.0D-01, -1.1D-01, 2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.453896 2 C s 35 1.012885 7 H s + 37 -1.006887 8 H s 8 -0.899059 1 C py + 6 -0.769207 1 C s 52 0.748646 12 H s + 22 0.725012 4 H s 32 0.699622 6 C py + 31 0.656994 6 C px 50 -0.570736 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.535755D-01 + MO Center= -3.0D-01, 1.9D-01, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.417700 2 C s 50 1.082482 11 H s + 7 -1.030448 1 C px 6 -0.920327 1 C s + 30 -0.853117 6 C s 46 0.838789 10 C px + 45 -0.719737 10 C s 31 0.630606 6 C px + 52 -0.581479 12 H s 24 0.528083 5 H s + + Vector 27 Occ=0.000000D+00 E= 3.615472D-01 + MO Center= 4.9D-01, 3.1D-02, 5.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.445296 2 C px 15 1.670188 2 C s + 30 -1.596581 6 C s 32 -1.321821 6 C py + 46 -1.215065 10 C px 31 1.070527 6 C px + 45 -0.977593 10 C s 6 0.954270 1 C s + 7 0.905692 1 C px 47 0.905610 10 C py + + Vector 28 Occ=0.000000D+00 E= 4.146783D-01 + MO Center= 2.8D-01, 7.1D-01, -1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.811754 2 C py 45 -2.289325 10 C s + 47 2.289493 10 C py 31 -1.438335 6 C px + 15 1.204536 2 C s 30 0.976699 6 C s + 37 0.815335 8 H s 18 -0.714105 2 C pz + 16 -0.651518 2 C px 7 0.636313 1 C px + + Vector 29 Occ=0.000000D+00 E= 6.472326D-01 + MO Center= -2.5D-01, -4.6D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.583269 1 C py 31 0.519210 6 C px + 27 -0.460768 6 C px 7 -0.442742 1 C px + 21 -0.387197 4 H s 4 -0.382789 1 C py + 43 0.362972 10 C py 3 0.355004 1 C px + 23 0.336452 5 H s 47 -0.316683 10 C py + + + center of mass + -------------- + x = 0.08337615 y = -0.08374776 z = 0.02976450 + + moments of inertia (a.u.) + ------------------ + 192.827809800824 -12.878208028492 -0.234894299733 + -12.878208028492 219.405903133683 36.861890332755 + -0.234894299733 36.861890332755 367.780505993877 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.245186 -1.162724 -1.162724 2.080263 + 1 0 1 0 -0.302614 1.490587 1.490587 -3.283788 + 1 0 0 1 -0.005952 -0.374074 -0.374074 0.742196 + + 2 2 0 0 -19.515270 -73.730613 -73.730613 127.945955 + 2 1 1 0 0.892686 -4.292893 -4.292893 9.478473 + 2 1 0 1 -0.051055 0.113817 0.113817 -0.278688 + 2 0 2 0 -21.085039 -65.125921 -65.125921 109.166803 + 2 0 1 1 -0.190120 11.214465 11.214465 -22.619050 + 2 0 0 2 -20.302100 -19.535998 -19.535998 18.769897 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.360564 -1.387508 0.291075 0.001752 -0.002147 -0.003003 + 2 C 0.136739 0.016794 0.059108 0.017637 -0.022575 0.009163 + 3 H -2.848430 -2.241522 -1.514349 0.001966 0.003053 0.003425 + 4 H -3.867931 -0.098103 0.808128 0.003945 -0.004354 -0.001486 + 5 H -2.274189 -2.895250 1.686368 -0.002354 0.002178 -0.004040 + 6 C 2.425422 -1.389268 0.380252 -0.019299 0.013623 0.025534 + 7 H 2.441814 -2.894118 1.778855 0.002178 0.012659 0.015571 + 8 H 4.149446 -0.287841 0.318908 -0.001185 -0.001149 -0.000740 + 9 H 1.124498 -0.600204 -2.412095 -0.021511 0.029122 -0.043041 + 10 C 0.231415 2.527222 -0.575780 0.004070 -0.019721 -0.014311 + 11 H -1.325200 3.737986 -0.154722 0.013264 -0.006314 0.012853 + 12 H 2.082181 3.391825 -0.696829 -0.000462 -0.004374 0.000074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.19917618622839 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 249.2 + Time prior to 1st pass: 249.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215723 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.959D+05 #integrals = 8.894D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1150435 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1988329586 -2.77D+02 4.62D-04 3.49D-04 250.2 + d= 0,ls=0.0,diis 2 -156.1988984872 -6.55D-05 1.53D-04 9.90D-06 250.5 + d= 0,ls=0.0,diis 3 -156.1988988015 -3.14D-07 1.04D-04 1.31D-05 250.8 + d= 0,ls=0.0,diis 4 -156.1989001553 -1.35D-06 4.10D-05 5.52D-06 251.1 + d= 0,ls=0.0,diis 5 -156.1989009554 -8.00D-07 1.52D-05 1.13D-07 251.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.1989009742 -1.89D-08 5.46D-06 5.70D-08 251.7 + d= 0,ls=0.0,diis 7 -156.1989009835 -9.24D-09 5.15D-06 7.35D-09 252.0 + + + Total DFT energy = -156.198900983455 + One electron energy = -447.152966599303 + Coulomb energy = 194.784326639283 + Exchange-Corr. energy = -24.537781826222 + Nuclear repulsion energy = 120.707520802787 + + Numeric. integr. density = 31.999985405724 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008145D+01 + MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985576 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.373804D-01 + MO Center= 1.0D-01, -1.9D-02, -6.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452889 2 C s 6 0.195105 1 C s + 10 -0.176082 2 C s 11 0.167834 2 C s + 45 0.168274 10 C s + + Vector 6 Occ=2.000000D+00 E=-7.033852D-01 + MO Center= -7.5D-01, -4.3D-01, 7.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560925 1 C s 45 -0.211331 10 C s + 1 -0.185364 1 C s 2 0.176187 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.635865D-01 + MO Center= 5.7D-01, 1.5D-01, 8.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.397182 6 C s 45 -0.396925 10 C s + 13 -0.176009 2 C py 26 0.159893 6 C s + 25 -0.156531 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.313745D-01 + MO Center= 3.2D-01, 2.3D-01, 1.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477356 2 C s 45 -0.317225 10 C s + 30 -0.296870 6 C s 43 -0.183632 10 C py + 6 -0.170081 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.748846D-01 + MO Center= -1.4D-01, -6.8D-02, -7.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.174207 1 C px 42 -0.167254 10 C px + 12 -0.158872 2 C px 16 -0.157233 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.487811D-01 + MO Center= 9.2D-02, -1.3D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206843 1 C py 27 0.206474 6 C px + 30 0.190383 6 C s 13 0.171802 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.329948D-01 + MO Center= -5.9D-01, -4.2D-01, 4.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.269936 1 C pz 9 0.209099 1 C pz + 19 -0.160074 3 H s 28 0.152954 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.789519D-01 + MO Center= -3.5D-01, -5.0D-01, 2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.190418 5 H s 27 -0.190351 6 C px + 24 -0.186763 5 H s 43 0.179027 10 C py + 4 0.176280 1 C py 5 -0.166040 1 C pz + 13 -0.165678 2 C py 12 0.151407 2 C px + + Vector 13 Occ=2.000000D+00 E=-3.718511D-01 + MO Center= 3.0D-01, 2.5D-01, 5.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.253288 10 C px 28 -0.209258 6 C py + 46 0.192588 10 C px 4 0.184398 1 C py + 51 0.162784 12 H s 49 -0.157472 11 H s + 34 0.153515 7 H s + + Vector 14 Occ=2.000000D+00 E=-3.539731D-01 + MO Center= 1.8D-01, -2.6D-03, 5.8D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.227278 1 C px 12 -0.208084 2 C px + 7 0.180732 1 C px 27 0.172150 6 C px + 42 0.169791 10 C px 37 0.165940 8 H s + 39 -0.151105 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.473630D-01 + MO Center= 7.6D-02, -1.1D-01, -1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.230498 2 C py 39 -0.201592 9 H s + 43 -0.175682 10 C py 17 0.168341 2 C py + 20 0.160119 3 H s 29 0.157038 6 C pz + 44 0.154735 10 C pz 19 0.152111 3 H s + 5 -0.150689 1 C pz + + Vector 16 Occ=2.000000D+00 E=-1.597018D-01 + MO Center= 7.2D-01, 1.3D-01, -1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.423357 10 C pz 33 0.390739 6 C pz + 44 -0.310783 10 C pz 29 0.286130 6 C pz + 32 0.234673 6 C py 28 0.200582 6 C py + 18 0.170198 2 C pz 39 0.165978 9 H s + + Vector 17 Occ=0.000000D+00 E=-3.705133D-02 + MO Center= 3.9D-01, 3.0D-01, -8.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.882277 9 H s 45 -0.429261 10 C s + 48 0.427306 10 C pz 44 0.270039 10 C pz + 38 0.263869 9 H s 30 -0.228840 6 C s + 33 0.215111 6 C pz 29 0.173087 6 C pz + 50 0.163023 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.056573D-02 + MO Center= 3.1D-01, -2.7D-01, -2.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.768200 2 C pz 39 0.555431 9 H s + 20 0.451588 3 H s 33 -0.410030 6 C pz + 14 0.391850 2 C pz 15 -0.335116 2 C s + 30 0.239564 6 C s 45 0.233416 10 C s + 32 -0.230336 6 C py 29 -0.191568 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.306925D-01 + MO Center= -3.9D-01, -1.5D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.507218 1 C s 22 -0.877625 4 H s + 24 -0.866029 5 H s 52 -0.709589 12 H s + 45 0.644655 10 C s 37 -0.629923 8 H s + 30 0.560084 6 C s 20 -0.534976 3 H s + 47 0.503176 10 C py 50 -0.473559 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.636040D-01 + MO Center= -8.8D-01, 2.1D-01, 2.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.097547 4 H s 24 -0.934924 5 H s + 50 0.919300 11 H s 7 0.724577 1 C px + 46 0.707050 10 C px 52 -0.696728 12 H s + 8 -0.660524 1 C py 47 -0.322044 10 C py + 31 0.221580 6 C px 3 0.205049 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.686686D-01 + MO Center= 2.7D-01, -3.3D-01, 3.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.906745 7 H s 37 -0.844401 8 H s + 8 0.793540 1 C py 24 0.754921 5 H s + 32 0.577949 6 C py 52 -0.570368 12 H s + 50 0.560758 11 H s 46 0.476074 10 C px + 22 -0.469452 4 H s 15 -0.423890 2 C s + + Vector 22 Occ=0.000000D+00 E= 1.811319D-01 + MO Center= -5.1D-01, -9.0D-02, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.790478 1 C s 20 -1.190208 3 H s + 45 -0.968402 10 C s 50 0.802174 11 H s + 52 0.662896 12 H s 30 -0.581651 6 C s + 22 -0.564074 4 H s 15 -0.547016 2 C s + 37 0.496459 8 H s 47 -0.495465 10 C py + + Vector 23 Occ=0.000000D+00 E= 2.044009D-01 + MO Center= -6.5D-01, 5.2D-02, -2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.462866 10 C s 20 -1.185352 3 H s + 9 -1.051974 1 C pz 52 -0.779251 12 H s + 15 -0.771483 2 C s 50 -0.774892 11 H s + 22 0.700861 4 H s 24 0.639196 5 H s + 18 0.452153 2 C pz 30 -0.355102 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.095867D-01 + MO Center= 7.1D-01, -5.2D-01, 3.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.824318 6 C s 35 -1.069489 7 H s + 37 -1.048073 8 H s 45 -0.861303 10 C s + 20 -0.681520 3 H s 9 -0.655843 1 C pz + 24 0.597464 5 H s 52 0.537585 12 H s + 50 0.454145 11 H s 22 0.451035 4 H s + + Vector 25 Occ=0.000000D+00 E= 2.499300D-01 + MO Center= 8.1D-02, 2.8D-01, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.455473 2 C s 46 1.024751 10 C px + 50 1.014158 11 H s 52 -1.008335 12 H s + 7 -0.920730 1 C px 6 -0.769632 1 C s + 37 0.745775 8 H s 24 0.723632 5 H s + 32 -0.591469 6 C py 35 -0.573528 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.534578D-01 + MO Center= 2.9D-02, -3.9D-01, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.417182 2 C s 35 1.083165 7 H s + 6 -0.919402 1 C s 8 -0.859881 1 C py + 45 -0.856326 10 C s 30 -0.720898 6 C s + 47 0.723075 10 C py 31 0.686484 6 C px + 7 -0.643566 1 C px 37 -0.581161 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.615515D-01 + MO Center= 3.5D-01, 2.7D-01, -2.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.794552 2 C px 15 1.672145 2 C s + 17 1.673204 2 C py 47 1.608972 10 C py + 45 -1.596926 10 C s 32 -1.393769 6 C py + 7 1.123243 1 C px 30 -0.977279 6 C s + 6 0.953122 1 C s 35 -0.905827 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.145922D-01 + MO Center= 8.3D-01, -2.7D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283191 6 C s 31 -2.215625 6 C px + 16 -2.060775 2 C px 17 2.008571 2 C py + 15 -1.195862 2 C s 47 1.129877 10 C py + 45 -0.979787 10 C s 46 0.836166 10 C px + 8 -0.823393 1 C py 52 -0.815369 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.472154D-01 + MO Center= -4.5D-01, -9.1D-02, -1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.626408 1 C py 4 -0.463809 1 C py + 46 -0.431212 10 C px 23 0.388538 5 H s + 27 -0.378722 6 C px 31 0.367710 6 C px + 42 0.344294 10 C px 43 0.344582 10 C py + 47 -0.336936 10 C py 21 -0.334657 4 H s + + + center of mass + -------------- + x = 0.10913196 y = -0.12940237 z = 0.04338228 + + moments of inertia (a.u.) + ------------------ + 194.494988374400 -15.898306759405 -6.510903967799 + -15.898306759405 224.979884252685 47.962954002879 + -6.510903967799 47.962954002879 360.605474716520 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.375621 -1.556343 -1.556343 2.737065 + 1 0 1 0 -0.074048 2.186993 2.186993 -4.448033 + 1 0 0 1 -0.076262 -0.582863 -0.582863 1.089465 + + 2 2 0 0 -19.794027 -73.351606 -73.351606 126.909185 + 2 1 1 0 0.967873 -5.111130 -5.111130 11.190133 + 2 1 0 1 -0.512096 -1.956019 -1.956019 3.399941 + 2 0 2 0 -20.482536 -63.426988 -63.426988 106.371440 + 2 0 1 1 0.403777 14.817837 14.817837 -29.231898 + 2 0 0 2 -20.710831 -21.864052 -21.864052 23.017273 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.340623 -1.422927 0.301876 -0.000046 0.001033 -0.003957 + 2 C 0.211654 -0.116338 0.098176 -0.010455 0.027381 -0.005486 + 3 H -2.862566 -2.216494 -1.521496 0.002727 0.001720 0.003813 + 4 H -3.832466 -0.123556 0.861796 0.001422 -0.004537 -0.002051 + 5 H -2.260412 -2.957000 1.659225 -0.000988 0.004349 -0.004072 + 6 C 2.424757 -1.368673 0.600951 -0.010217 0.005419 -0.021617 + 7 H 2.436483 -2.938509 1.866298 -0.000794 0.018833 0.005214 + 8 H 4.162616 -0.304276 0.416261 -0.003805 0.001468 -0.001743 + 9 H 0.861957 -0.133508 -2.552934 0.021707 -0.047408 -0.020083 + 10 C 0.268585 2.442329 -0.776894 -0.005703 -0.010523 0.032391 + 11 H -1.266220 3.686044 -0.213359 0.007498 0.003049 0.018398 + 12 H 2.111437 3.332921 -0.770983 -0.001347 -0.000782 -0.000807 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.19890098345462 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 252.7 + Time prior to 1st pass: 252.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215723 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.953D+05 #integrals = 8.911D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1150435 + + Grid integrated density: 32.000032057092 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2636904062 -2.77D+02 7.61D-04 8.45D-04 253.6 + Grid integrated density: 32.000032066668 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2638808567 -1.90D-04 1.75D-04 2.31D-05 253.9 + Grid integrated density: 32.000032065642 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2638813812 -5.24D-07 8.82D-05 2.81D-05 254.1 + Grid integrated density: 32.000032065130 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2638847928 -3.41D-06 2.93D-05 1.20D-06 254.4 + Grid integrated density: 32.000032068928 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2638849374 -1.45D-07 9.22D-06 3.39D-07 254.7 + Grid integrated density: 32.000032067782 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2638849809 -4.35D-08 2.44D-06 9.35D-09 255.1 + Grid integrated density: 32.000032067867 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2638849825 -1.55D-09 1.58D-06 1.33D-09 256.2 + + + Total DFT energy = -156.263884982494 + One electron energy = -447.865571684856 + Coulomb energy = 195.163145796426 + Exchange-Corr. energy = -24.560922172132 + Nuclear repulsion energy = 120.999463078069 + + Numeric. integr. density = 32.000032067867 + + Total iterative time = 3.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008205D+01 + MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985489 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.292222D-01 + MO Center= 1.2D-01, 1.1D-02, -4.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.392945 2 C s 45 0.231088 10 C s + 6 0.190012 1 C s 10 -0.169540 2 C s + 11 0.166682 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.992831D-01 + MO Center= -7.4D-01, -3.6D-01, 5.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559220 1 C s 45 -0.286068 10 C s + 1 -0.183538 1 C s 2 0.173792 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.698126D-01 + MO Center= 6.3D-01, 3.3D-03, 1.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415375 6 C s 45 -0.386077 10 C s + 26 0.171487 6 C s 25 -0.165885 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.253139D-01 + MO Center= 3.0D-01, 2.4D-01, 1.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465087 2 C s 45 -0.287261 10 C s + 30 -0.264506 6 C s 43 -0.207900 10 C py + 6 -0.177161 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.706752D-01 + MO Center= -7.7D-02, 8.8D-02, -1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.160145 1 C px 42 -0.153148 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.487879D-01 + MO Center= 2.5D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.212198 6 C px 4 0.196599 1 C py + 30 0.195500 6 C s 42 -0.179536 10 C px + 12 -0.156305 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.286108D-01 + MO Center= -3.6D-01, -4.4D-01, 9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.209866 1 C pz 28 0.196066 6 C py + 9 0.163182 1 C pz 21 0.161466 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.880855D-01 + MO Center= -3.1D-01, -3.5D-01, -5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.257068 1 C pz 9 0.207875 1 C pz + 19 -0.174610 3 H s 28 -0.166348 6 C py + 20 -0.162472 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.725731D-01 + MO Center= -2.4D-01, -2.6D-01, 2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245624 1 C py 8 0.199085 1 C py + 42 0.185492 10 C px 23 -0.178826 5 H s + 24 -0.164853 5 H s 27 -0.165072 6 C px + 21 0.162654 4 H s 22 0.155216 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.516602D-01 + MO Center= 1.8D-01, 4.0D-02, 3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.248099 1 C px 12 -0.248497 2 C px + 7 0.193781 1 C px 27 0.186287 6 C px + 42 0.182641 10 C px 52 0.180560 12 H s + 37 0.167617 8 H s 16 -0.162623 2 C px + 51 0.154319 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.294790D-01 + MO Center= 1.4D-01, 1.9D-01, -1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.263859 2 C py 44 0.221009 10 C pz + 17 0.196724 2 C py 39 -0.195785 9 H s + 48 0.189775 10 C pz 29 0.175406 6 C pz + 43 -0.157529 10 C py + + Vector 16 Occ=2.000000D+00 E=-1.996332D-01 + MO Center= 6.8D-01, -1.4D-01, -5.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.334575 6 C pz 18 0.302441 2 C pz + 29 0.284612 6 C pz 48 -0.267390 10 C pz + 14 0.250043 2 C pz 39 0.228866 9 H s + 44 -0.229489 10 C pz 32 0.222975 6 C py + 28 0.199525 6 C py + + Vector 17 Occ=0.000000D+00 E= 2.644239D-02 + MO Center= 1.4D-01, 4.6D-01, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.102564 9 H s 45 -0.707517 10 C s + 48 0.509133 10 C pz 20 0.310214 3 H s + 50 0.307102 11 H s 6 -0.265068 1 C s + 18 0.255316 2 C pz 44 0.246898 10 C pz + 38 0.218720 9 H s 15 -0.193465 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.733215D-02 + MO Center= 4.5D-01, -2.5D-01, 8.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.625349 2 C pz 33 -0.507667 6 C pz + 45 0.410816 10 C s 20 0.352418 3 H s + 14 0.341485 2 C pz 32 -0.299727 6 C py + 50 -0.278942 11 H s 30 0.272412 6 C s + 29 -0.260878 6 C pz 48 -0.219448 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.332877D-01 + MO Center= -7.3D-03, -1.2D-01, 1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.403248 1 C s 24 -0.901253 5 H s + 52 -0.887895 12 H s 37 -0.685586 8 H s + 22 -0.669154 4 H s 45 0.626782 10 C s + 30 0.596670 6 C s 20 -0.485666 3 H s + 47 0.487330 10 C py 31 0.473832 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.621298D-01 + MO Center= -4.3D-01, 8.5D-01, -6.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.190211 11 H s 22 0.897739 4 H s + 46 0.881208 10 C px 52 -0.802201 12 H s + 7 0.673532 1 C px 39 -0.413913 9 H s + 47 -0.388522 10 C py 48 -0.384675 10 C pz + 24 -0.335987 5 H s 37 -0.336438 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.706302D-01 + MO Center= -1.3D-01, -7.4D-01, 5.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.029470 5 H s 8 0.945388 1 C py + 35 0.906002 7 H s 22 -0.835540 4 H s + 37 -0.780588 8 H s 32 0.614329 6 C py + 33 -0.388091 6 C pz 47 0.264090 10 C py + 52 -0.262159 12 H s 4 0.257465 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.810064D-01 + MO Center= -6.6D-01, 1.7D-01, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.702644 1 C s 45 -1.106264 10 C s + 20 -1.078965 3 H s 50 0.968467 11 H s + 22 -0.713275 4 H s 52 0.688018 12 H s + 47 -0.535090 10 C py 24 -0.506624 5 H s + 37 0.394682 8 H s 30 -0.384662 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.027448D-01 + MO Center= 7.6D-01, 6.8D-02, 1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.453792 6 C s 45 -1.434312 10 C s + 37 -0.957424 8 H s 35 -0.935338 7 H s + 52 0.898105 12 H s 20 0.694993 3 H s + 50 0.651255 11 H s 15 0.613062 2 C s + 9 0.505961 1 C pz 6 -0.468403 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.095340D-01 + MO Center= -6.7D-01, -8.5D-01, 5.0D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.280175 3 H s 9 1.168932 1 C pz + 30 -1.172497 6 C s 22 -0.840452 4 H s + 24 -0.810520 5 H s 35 0.620380 7 H s + 37 0.621400 8 H s 15 0.442893 2 C s + 18 -0.322096 2 C pz 5 0.304830 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.431712D-01 + MO Center= 2.4D-01, -2.4D-01, 3.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.035388 7 H s 24 0.947167 5 H s + 52 -0.871292 12 H s 46 0.823228 10 C px + 50 0.764571 11 H s 37 0.760079 8 H s + 22 -0.733143 4 H s 7 -0.650048 1 C px + 32 -0.622744 6 C py 8 0.592695 1 C py + + Vector 26 Occ=0.000000D+00 E= 2.593684D-01 + MO Center= -3.9D-01, -2.0D-01, 1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.908024 2 C s 6 -1.208810 1 C s + 7 -1.024034 1 C px 45 -0.884537 10 C s + 47 0.871977 10 C py 30 -0.771128 6 C s + 16 -0.743964 2 C px 8 -0.708075 1 C py + 35 0.571992 7 H s 31 0.500407 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.531681D-01 + MO Center= 3.6D-01, 1.5D-01, -2.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.838557 2 C py 45 -1.620515 10 C s + 16 1.545487 2 C px 47 1.521152 10 C py + 32 -1.342458 6 C py 7 1.170732 1 C px + 15 1.104875 2 C s 37 1.090222 8 H s + 6 1.057348 1 C s 35 -0.995881 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.235855D-01 + MO Center= 1.0D+00, -5.1D-01, 3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.812667 6 C s 16 -2.484633 2 C px + 31 -2.439722 6 C px 15 -2.040965 2 C s + 17 1.652705 2 C py 32 1.084482 6 C py + 8 -0.846367 1 C py 46 0.842043 10 C px + 18 -0.804697 2 C pz 52 -0.724514 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.469364D-01 + MO Center= -4.9D-01, 6.3D-02, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.573112 1 C py 46 -0.485603 10 C px + 4 -0.458697 1 C py 42 0.415182 10 C px + 47 -0.408496 10 C py 23 0.377499 5 H s + 9 -0.355772 1 C pz 43 0.330703 10 C py + 27 -0.324349 6 C px 21 -0.301776 4 H s + + + center of mass + -------------- + x = 0.12561006 y = -0.17223563 z = 0.06881984 + + moments of inertia (a.u.) + ------------------ + 194.469277478719 -18.987212210370 -10.905696770949 + -18.987212210370 231.128335868996 57.049391099109 + -10.905696770949 57.049391099109 349.416547275328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.270314 -1.713795 -1.713795 3.157276 + 1 0 1 0 0.079100 2.809715 2.809715 -5.540330 + 1 0 0 1 -0.033262 -0.885707 -0.885707 1.738152 + + 2 2 0 0 -19.557933 -72.484505 -72.484505 125.411077 + 2 1 1 0 0.689531 -6.091848 -6.091848 12.873227 + 2 1 0 1 -0.343336 -3.271474 -3.271474 6.199613 + 2 0 2 0 -19.632030 -60.919161 -60.919161 102.206291 + 2 0 1 1 0.231800 17.686393 17.686393 -35.140985 + 2 0 0 2 -21.135194 -24.683987 -24.683987 28.232780 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.316449 -1.457862 0.321516 -0.001335 0.000672 -0.006947 + 2 C 0.240319 -0.180296 0.223391 -0.008535 0.023433 -0.043356 + 3 H -2.871174 -2.181539 -1.531337 -0.000639 -0.000265 0.003926 + 4 H -3.794415 -0.162531 0.934065 0.002324 -0.003545 -0.002365 + 5 H -2.241457 -3.038008 1.620747 0.001365 0.006363 -0.004206 + 6 C 2.413104 -1.343939 0.768148 -0.002526 -0.001697 -0.025383 + 7 H 2.424651 -2.973510 1.952039 -0.003169 0.019499 0.003486 + 8 H 4.173233 -0.318622 0.545708 -0.002998 0.001888 -0.001524 + 9 H 0.623954 0.372265 -2.728228 0.026479 -0.087099 0.000817 + 10 C 0.311441 2.298028 -0.959209 -0.013225 0.023506 0.047485 + 11 H -1.189223 3.617955 -0.303648 0.002136 0.012992 0.028834 + 12 H 2.141220 3.248071 -0.874273 0.000123 0.004252 -0.000768 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.04 | + ---------------------------------------- + | WALL | 0.00 | 0.22 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.26388498249435 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 258.5 + Time prior to 1st pass: 258.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215683 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.889D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 2 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1150171 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3295506514 -2.77D+02 6.84D-04 9.03D-04 259.3 + d= 0,ls=0.0,diis 2 -156.3297286133 -1.78D-04 1.95D-04 4.02D-05 259.6 + d= 0,ls=0.0,diis 3 -156.3297295672 -9.54D-07 8.87D-05 3.95D-05 260.0 + d= 0,ls=0.0,diis 4 -156.3297344923 -4.93D-06 1.29D-05 2.70D-07 261.6 + d= 0,ls=0.0,diis 5 -156.3297345324 -4.00D-08 4.54D-06 3.44D-08 262.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3297345356 -3.30D-09 1.79D-06 1.37D-08 262.7 + d= 0,ls=0.0,diis 7 -156.3297345375 -1.81D-09 6.19D-07 2.29D-10 263.0 + + + Total DFT energy = -156.329734537460 + One electron energy = -447.706467323270 + Coulomb energy = 195.120796923469 + Exchange-Corr. energy = -24.600651303999 + Nuclear repulsion energy = 120.856587166340 + + Numeric. integr. density = 31.999973297189 + + Total iterative time = 4.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009017D+01 + MO Center= 1.3D+00, -7.0D-01, 5.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985385 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.191752D-01 + MO Center= 1.2D-01, -2.9D-02, -1.6D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.351629 2 C s 45 0.255169 10 C s + 6 0.203886 1 C s 30 0.173489 6 C s + 11 0.168616 2 C s 10 -0.165154 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.957140D-01 + MO Center= -6.9D-01, -2.8D-01, -1.9D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.546960 1 C s 45 -0.342340 10 C s + 1 -0.178344 1 C s 2 0.168425 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.753777D-01 + MO Center= 6.1D-01, -7.1D-02, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.418457 6 C s 45 -0.374693 10 C s + 26 0.174637 6 C s 25 -0.167450 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.184134D-01 + MO Center= 3.5D-01, -1.8D-02, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470031 2 C s 30 -0.260750 6 C s + 45 -0.247282 10 C s 6 -0.183842 1 C s + 43 -0.178768 10 C py 27 -0.165758 6 C px + 3 0.150462 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.630105D-01 + MO Center= -4.3D-03, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.199494 10 C py 49 0.164591 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.470118D-01 + MO Center= 2.7D-01, -1.8D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196308 1 C py 12 -0.196358 2 C px + 42 -0.195187 10 C px 27 0.190415 6 C px + 30 0.171689 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.351505D-01 + MO Center= 3.4D-02, -2.8D-01, 8.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218991 6 C py 44 0.176313 10 C pz + 21 0.150824 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.938332D-01 + MO Center= -8.0D-01, -3.1D-01, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.308891 1 C pz 9 0.246226 1 C pz + 19 -0.211787 3 H s 20 -0.195187 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.713180D-01 + MO Center= -3.1D-01, -4.8D-01, 2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.225632 1 C py 27 -0.199175 6 C px + 23 -0.189107 5 H s 8 0.184503 1 C py + 24 -0.174651 5 H s 3 -0.168456 1 C px + 21 0.162324 4 H s 22 0.159021 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.501194D-01 + MO Center= 7.3D-02, 3.2D-01, -1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.251809 2 C px 42 0.238259 10 C px + 3 0.231843 1 C px 52 0.208985 12 H s + 46 0.195196 10 C px 51 0.187468 12 H s + 7 0.180514 1 C px 27 0.167276 6 C px + 16 -0.155867 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.262628D-01 + MO Center= 3.0D-01, 1.5D-01, -8.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.279983 2 C py 44 0.238501 10 C pz + 17 0.206759 2 C py 48 0.196189 10 C pz + 43 -0.176822 10 C py 35 0.167055 7 H s + 39 -0.159505 9 H s 29 0.156701 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.282118D-01 + MO Center= 6.5D-01, -3.2D-01, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.319750 6 C pz 18 0.315517 2 C pz + 14 0.288750 2 C pz 29 0.288595 6 C pz + 32 0.210432 6 C py 28 0.198046 6 C py + 39 0.172881 9 H s 44 -0.153630 10 C pz + + Vector 17 Occ=0.000000D+00 E= 3.945645D-02 + MO Center= 4.8D-01, -4.1D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.607773 2 C pz 33 -0.535053 6 C pz + 20 0.410426 3 H s 14 0.347531 2 C pz + 39 0.326982 9 H s 32 -0.324705 6 C py + 29 -0.268493 6 C pz 17 0.242214 2 C py + 28 -0.171347 6 C py 22 -0.165447 4 H s + + Vector 18 Occ=0.000000D+00 E= 9.487620D-02 + MO Center= -1.8D-01, 6.2D-01, -8.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.222647 10 C s 39 -1.072702 9 H s + 6 0.699831 1 C s 50 -0.693722 11 H s + 48 -0.525625 10 C pz 22 -0.490618 4 H s + 20 -0.453542 3 H s 30 0.361460 6 C s + 7 -0.340929 1 C px 15 0.264886 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.398256D-01 + MO Center= 3.2D-01, -8.1D-02, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.073998 1 C s 24 -0.993362 5 H s + 52 -0.976473 12 H s 37 -0.682032 8 H s + 46 0.619056 10 C px 30 0.580528 6 C s + 39 0.488241 9 H s 31 0.485081 6 C px + 35 -0.454526 7 H s 8 -0.351860 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.698073D-01 + MO Center= 5.2D-01, -3.2D-01, 3.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.988255 7 H s 37 -0.843358 8 H s + 24 0.773210 5 H s 52 -0.645228 12 H s + 32 0.624313 6 C py 50 0.603168 11 H s + 8 0.573235 1 C py 46 0.533731 10 C px + 48 -0.414083 10 C pz 33 -0.411301 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.738640D-01 + MO Center= -1.0D+00, 1.2D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.429922 4 H s 6 -1.081492 1 C s + 39 -0.797257 9 H s 8 -0.680379 1 C py + 45 0.652025 10 C s 7 0.545603 1 C px + 52 -0.517486 12 H s 50 0.505736 11 H s + 46 0.456357 10 C px 47 -0.429009 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.831003D-01 + MO Center= -5.5D-01, 1.7D-01, -2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.460247 1 C s 50 1.160804 11 H s + 20 -1.090052 3 H s 45 -0.849201 10 C s + 47 -0.674867 10 C py 24 -0.585693 5 H s + 30 -0.513691 6 C s 37 0.479513 8 H s + 48 -0.449156 10 C pz 52 0.439451 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.018812D-01 + MO Center= 1.2D+00, -8.4D-03, 3.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.757448 6 C s 45 -1.275240 10 C s + 37 -1.084575 8 H s 35 -1.052779 7 H s + 52 0.894772 12 H s 50 0.600625 11 H s + 6 -0.505777 1 C s 17 0.387393 2 C py + 48 -0.368911 10 C pz 31 0.324058 6 C px + + Vector 24 Occ=0.000000D+00 E= 2.099452D-01 + MO Center= -1.1D+00, -5.2D-01, -2.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.392777 3 H s 9 1.215171 1 C pz + 22 -0.892124 4 H s 24 -0.677057 5 H s + 50 0.574083 11 H s 15 0.524707 2 C s + 39 -0.524323 9 H s 45 -0.482745 10 C s + 30 -0.406783 6 C s 48 -0.397357 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.381333D-01 + MO Center= 1.3D-01, -3.2D-01, 3.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.062304 5 H s 35 -0.972141 7 H s + 52 -0.858060 12 H s 46 0.787699 10 C px + 22 -0.715446 4 H s 50 0.701028 11 H s + 8 0.664119 1 C py 37 0.664778 8 H s + 45 0.633264 10 C s 7 -0.603852 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.619560D-01 + MO Center= -3.5D-01, -1.3D-01, -3.6D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.924904 2 C s 6 -1.153851 1 C s + 7 -1.033884 1 C px 45 -1.019093 10 C s + 47 0.986890 10 C py 30 -0.737351 6 C s + 16 -0.697273 2 C px 8 -0.643376 1 C py + 31 0.414340 6 C px 35 0.386809 7 H s + + Vector 27 Occ=0.000000D+00 E= 3.463615D-01 + MO Center= 3.5D-01, 5.2D-03, 1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.810472 2 C py 45 -1.507890 10 C s + 16 1.460630 2 C px 47 1.328021 10 C py + 32 -1.294273 6 C py 7 1.210777 1 C px + 37 1.151101 8 H s 6 1.132301 1 C s + 35 -1.069678 7 H s 18 -0.716224 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.301860D-01 + MO Center= 1.1D+00, -5.7D-01, 3.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.940681 6 C s 16 -2.588767 2 C px + 31 -2.489552 6 C px 15 -2.296598 2 C s + 17 1.465531 2 C py 32 1.160542 6 C py + 18 -0.948094 2 C pz 8 -0.854161 1 C py + 46 0.825900 10 C px 33 -0.766724 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.481127D-01 + MO Center= -5.1D-01, 1.3D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.588584 1 C py 46 -0.529343 10 C px + 4 -0.464912 1 C py 47 -0.464636 10 C py + 42 0.452244 10 C px 9 -0.382641 1 C pz + 15 -0.368944 2 C s 23 0.367781 5 H s + 51 0.328932 12 H s 43 0.300233 10 C py + + + center of mass + -------------- + x = 0.14193795 y = -0.20619181 z = 0.08442107 + + moments of inertia (a.u.) + ------------------ + 199.304883516032 -21.362860952969 -15.928327831548 + -21.362860952969 238.118343128190 65.382624151587 + -15.928327831548 65.382624151587 342.729612931830 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.193459 -1.883557 -1.883557 3.573655 + 1 0 1 0 0.056360 3.231306 3.231306 -6.406251 + 1 0 0 1 -0.056166 -1.096083 -1.096083 2.136001 + + 2 2 0 0 -19.316518 -71.682355 -71.682355 124.048192 + 2 1 1 0 0.539651 -6.782220 -6.782220 14.104091 + 2 1 0 1 -0.169209 -4.812064 -4.812064 9.454920 + 2 0 2 0 -19.523670 -59.992861 -59.992861 100.462051 + 2 0 1 1 -0.054582 20.388837 20.388837 -40.832255 + 2 0 0 2 -20.804372 -27.375471 -27.375471 33.946570 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.287319 -1.503000 0.336452 -0.000959 0.000197 -0.006170 + 2 C 0.266584 -0.227548 0.259345 -0.004469 0.011320 -0.031350 + 3 H -2.889161 -2.137878 -1.540938 -0.001862 -0.001019 0.002805 + 4 H -3.740187 -0.216792 1.032111 0.002613 -0.002603 -0.002173 + 5 H -2.209328 -3.142138 1.565529 0.001600 0.005729 -0.003395 + 6 C 2.411615 -1.327805 0.938574 -0.003006 -0.001290 -0.018667 + 7 H 2.402356 -3.006337 2.066293 -0.003616 0.015338 0.002026 + 8 H 4.189532 -0.334291 0.725022 -0.002533 0.001214 -0.001317 + 9 H 0.349549 0.871970 -2.903504 0.018943 -0.064651 0.003044 + 10 C 0.340810 2.201099 -1.100955 -0.008967 0.019656 0.029966 + 11 H -1.101501 3.558601 -0.390789 0.002011 0.012000 0.026098 + 12 H 2.182252 3.144131 -1.018222 0.000243 0.004109 -0.000868 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.32973453746001 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 263.8 + Time prior to 1st pass: 263.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172677 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.862D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 920802 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3631541499 -2.77D+02 3.09D-04 1.84D-04 264.6 + d= 0,ls=0.0,diis 2 -156.3631869482 -3.28D-05 6.92D-05 4.99D-06 264.9 + d= 0,ls=0.0,diis 3 -156.3631870291 -8.09D-08 3.34D-05 5.60D-06 265.2 + d= 0,ls=0.0,diis 4 -156.3631877042 -6.75D-07 9.77D-06 1.71D-07 265.6 + d= 0,ls=0.0,diis 5 -156.3631877200 -1.58D-08 3.52D-06 6.95D-08 265.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3631877291 -9.13D-09 4.69D-07 2.26D-10 266.2 + d= 0,ls=0.0,diis 7 -156.3631877292 -4.36D-11 1.27D-07 1.33D-11 266.5 + + + Total DFT energy = -156.363187729169 + One electron energy = -446.454911272504 + Coulomb energy = 194.507313306450 + Exchange-Corr. energy = -24.610429399285 + Nuclear repulsion energy = 120.194839636170 + + Numeric. integr. density = 32.000003769133 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009626D+01 + MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985242 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.096380D-01 + MO Center= 1.2D-01, -8.7D-02, 2.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333383 2 C s 45 0.253367 10 C s + 6 0.222914 1 C s 30 0.191011 6 C s + 11 0.170989 2 C s 10 -0.163024 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.926032D-01 + MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512811 1 C s 45 -0.408432 10 C s + 1 -0.167031 1 C s 2 0.157620 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.780474D-01 + MO Center= 5.1D-01, -1.6D-01, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416570 6 C s 45 -0.342054 10 C s + 6 -0.213487 1 C s 26 0.174853 6 C s + 25 -0.166442 6 C s 12 0.153386 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.177751D-01 + MO Center= 4.3D-01, -2.3D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470114 2 C s 30 -0.272190 6 C s + 45 -0.211403 10 C s 6 -0.184997 1 C s + 27 -0.179084 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.519046D-01 + MO Center= 2.5D-01, -5.7D-02, 9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.185151 10 C py 28 0.174029 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.456677D-01 + MO Center= 2.9D-01, -1.7D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.200930 2 C px 42 0.191039 10 C px + 27 -0.168625 6 C px 4 -0.167644 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.395393D-01 + MO Center= -2.2D-01, 1.4D-01, -2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.237504 10 C pz 38 -0.166687 9 H s + 48 0.166036 10 C pz 4 0.161812 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.915920D-01 + MO Center= -9.0D-01, -1.4D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.294416 1 C pz 9 0.234283 1 C pz + 19 -0.202364 3 H s 20 -0.186033 3 H s + 44 -0.164924 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.698239D-01 + MO Center= -3.5D-01, -5.5D-01, 2.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.220903 1 C py 23 -0.201822 5 H s + 24 -0.189351 5 H s 27 -0.190236 6 C px + 8 0.180400 1 C py 3 -0.162170 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.544454D-01 + MO Center= 1.5D-01, 5.2D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.268276 10 C px 12 0.244641 2 C px + 46 -0.224184 10 C px 3 -0.201691 1 C px + 52 -0.195747 12 H s 51 -0.189506 12 H s + 27 -0.164322 6 C px 7 -0.156324 1 C px + 16 0.150956 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.325977D-01 + MO Center= 3.6D-01, -1.5D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.265256 2 C py 43 -0.210340 10 C py + 44 0.195189 10 C pz 17 0.187326 2 C py + 35 0.176755 7 H s 28 -0.160808 6 C py + 34 0.159138 7 H s 47 -0.157488 10 C py + 48 0.152779 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.390259D-01 + MO Center= 6.1D-01, -3.8D-01, 2.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.320210 6 C pz 29 0.293248 6 C pz + 18 0.290524 2 C pz 14 0.281944 2 C pz + 32 0.198680 6 C py 28 0.188131 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.971908D-02 + MO Center= 5.1D-01, -3.8D-01, 2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.561991 2 C pz 33 -0.539135 6 C pz + 20 0.340263 3 H s 32 -0.339423 6 C py + 14 0.333324 2 C pz 17 0.282044 2 C py + 29 -0.283011 6 C pz 39 0.266392 9 H s + 22 -0.220136 4 H s 50 -0.218823 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.162681D-01 + MO Center= -2.8D-01, 1.8D-01, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.275912 10 C s 6 1.177890 1 C s + 39 -0.780524 9 H s 50 -0.669625 11 H s + 22 -0.650196 4 H s 20 -0.646047 3 H s + 30 0.592094 6 C s 52 -0.575800 12 H s + 24 -0.558038 5 H s 37 -0.477244 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.509418D-01 + MO Center= 1.3D-01, 1.6D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.897705 12 H s 24 0.882913 5 H s + 46 -0.789851 10 C px 39 -0.710715 9 H s + 50 -0.601943 11 H s 37 0.557879 8 H s + 8 0.458690 1 C py 30 -0.444467 6 C s + 31 -0.435489 6 C px 35 0.414136 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.692724D-01 + MO Center= 5.0D-01, -5.4D-01, 4.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.012215 7 H s 37 -0.918784 8 H s + 24 0.735713 5 H s 32 0.666079 6 C py + 8 0.661078 1 C py 52 -0.497898 12 H s + 22 -0.464551 4 H s 31 0.396400 6 C px + 50 0.391857 11 H s 46 0.385923 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.818775D-01 + MO Center= -8.0D-01, 8.5D-02, -2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783850 1 C s 45 -1.402721 10 C s + 22 -1.088841 4 H s 20 -0.830255 3 H s + 39 0.800106 9 H s 52 0.751735 12 H s + 24 -0.565976 5 H s 50 0.465147 11 H s + 7 -0.426022 1 C px 48 0.298144 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.898370D-01 + MO Center= -3.5D-01, 2.3D-01, -3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.062787 11 H s 39 -0.889619 9 H s + 20 -0.776569 3 H s 48 -0.739839 10 C pz + 30 -0.734904 6 C s 47 -0.660998 10 C py + 22 0.612287 4 H s 8 -0.532386 1 C py + 6 0.515576 1 C s 37 0.499910 8 H s + + Vector 23 Occ=0.000000D+00 E= 1.991237D-01 + MO Center= 8.8D-01, -1.8D-01, 4.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.708523 6 C s 45 -1.030555 10 C s + 35 -1.014640 7 H s 37 -1.007996 8 H s + 52 0.774186 12 H s 6 -0.587389 1 C s + 50 0.576721 11 H s 24 0.466401 5 H s + 22 0.459955 4 H s 48 -0.400539 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.089352D-01 + MO Center= -1.0D+00, -6.1D-02, -4.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.269383 3 H s 9 1.031914 1 C pz + 22 -0.896945 4 H s 39 -0.856607 9 H s + 50 0.825745 11 H s 48 -0.683425 10 C pz + 47 -0.389492 10 C py 15 0.387153 2 C s + 45 -0.332921 10 C s 24 -0.325417 5 H s + + Vector 25 Occ=0.000000D+00 E= 2.356912D-01 + MO Center= 1.7D-01, -2.8D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.109114 5 H s 52 -0.965540 12 H s + 35 -0.857725 7 H s 46 0.808908 10 C px + 37 0.678950 8 H s 8 0.666485 1 C py + 22 -0.621022 4 H s 50 0.620973 11 H s + 45 0.616533 10 C s 7 -0.534008 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.576082D-01 + MO Center= -2.7D-01, -4.1D-02, -9.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.898493 2 C s 45 -1.111771 10 C s + 6 -1.073240 1 C s 47 1.009784 10 C py + 7 -0.978775 1 C px 30 -0.751732 6 C s + 16 -0.615179 2 C px 8 -0.598916 1 C py + 39 0.357738 9 H s 48 -0.352777 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.456127D-01 + MO Center= 2.9D-01, -1.0D-01, 7.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.814718 2 C py 16 1.391903 2 C px + 45 -1.328315 10 C s 7 1.271325 1 C px + 32 -1.233329 6 C py 47 1.195050 10 C py + 6 1.152657 1 C s 37 1.142885 8 H s + 35 -1.108927 7 H s 18 -0.754436 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.369039D-01 + MO Center= 1.1D+00, -5.8D-01, 4.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.924071 6 C s 16 -2.573430 2 C px + 31 -2.459059 6 C px 15 -2.335133 2 C s + 17 1.342211 2 C py 18 -1.159467 2 C pz + 32 1.147738 6 C py 33 -1.018174 6 C pz + 8 -0.851044 1 C py 46 0.826114 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.485254D-01 + MO Center= -4.5D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.594711 1 C py 46 -0.596468 10 C px + 42 0.472358 10 C px 4 -0.464489 1 C py + 47 -0.383091 10 C py 9 -0.371651 1 C pz + 23 0.362434 5 H s 15 -0.356040 2 C s + 51 0.353264 12 H s 27 -0.273674 6 C px + + + center of mass + -------------- + x = 0.15916489 y = -0.23348594 z = 0.09343800 + + moments of inertia (a.u.) + ------------------ + 208.042045871458 -23.511991246108 -21.379526380846 + -23.511991246108 245.038158921147 72.826635800266 + -21.379526380846 72.826635800266 339.789006908938 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.165948 -2.089455 -2.089455 4.012962 + 1 0 1 0 0.058437 3.580360 3.580360 -7.102283 + 1 0 0 1 -0.080296 -1.223119 -1.223119 2.365943 + + 2 2 0 0 -19.195775 -70.952305 -70.952305 122.708835 + 2 1 1 0 0.452687 -7.315461 -7.315461 15.083609 + 2 1 0 1 0.024197 -6.493222 -6.493222 13.010642 + 2 0 2 0 -19.501710 -60.212985 -60.212985 100.924259 + 2 0 1 1 -0.428303 22.829547 22.829547 -46.087397 + 2 0 0 2 -20.471225 -30.199091 -30.199091 39.926957 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255640 -1.555179 0.342842 -0.000580 -0.000107 -0.003113 + 2 C 0.301497 -0.279783 0.225771 -0.002365 0.004499 -0.014320 + 3 H -2.916213 -2.091476 -1.548119 -0.001109 -0.000694 0.001627 + 4 H -3.673199 -0.280565 1.142566 0.001674 -0.001482 -0.001332 + 5 H -2.168884 -3.255021 1.500208 0.000652 0.003051 -0.001706 + 6 C 2.407975 -1.314344 1.109879 -0.002108 -0.000400 -0.009910 + 7 H 2.370711 -3.033065 2.199838 -0.002207 0.008066 0.000771 + 8 H 4.207521 -0.352138 0.931553 -0.001656 0.000543 -0.000856 + 9 H 0.053088 1.329477 -3.103679 0.009852 -0.028832 0.005122 + 10 C 0.365721 2.152847 -1.199087 -0.004019 0.008742 0.011364 + 11 H -1.011789 3.523031 -0.447463 0.002554 0.005117 0.013518 + 12 H 2.234414 3.036229 -1.185390 -0.000689 0.001495 -0.001165 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36318772916911 + neb: sum0,sum0_old= 2.3645957845693122E-002 3.0497514549050250E-002 1 T 0.10000000000000002 + + neb: Path Energy # 6 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36323036837175 + neb: 3 -156.32996624179765 + neb: 4 -156.26437358012487 + neb: 5 -156.19917618622839 + neb: 6 -156.19890098345462 + neb: 7 -156.26388498249435 + neb: 8 -156.32973453746001 + neb: 9 -156.36318772916911 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36323036837175 +C -1.285613 -0.659654 0.131314 +C 0.013325 0.111865 0.040963 +H -1.466115 -1.243183 -0.780254 +H -2.126596 0.017608 0.274121 +H -1.259194 -1.366762 0.965616 +C 1.243354 -0.725607 -0.070441 +H 1.328028 -1.439348 0.765320 +H 2.158856 -0.128245 -0.106621 +H 1.046459 -1.111214 -1.092611 +C 0.075571 1.433950 -0.055651 +H -0.802047 2.047710 0.060521 +H 1.029099 1.941031 -0.148723 + 12 + energy= -156.32996624179765 +C -1.271944 -0.686047 0.144509 +C 0.021003 0.093136 0.072795 +H -1.479002 -1.219652 -0.790183 +H -2.098760 -0.009980 0.335281 +H -1.237683 -1.433951 0.937849 +C 1.243958 -0.724648 -0.011293 +H 1.309372 -1.472982 0.810341 +H 2.168067 -0.136363 0.002022 +H 0.914573 -0.838390 -1.142952 +C 0.092773 1.399596 -0.138138 +H -0.764888 2.024578 0.000414 +H 1.057659 1.882853 -0.237091 + 12 + energy= -156.26437358012487 +C -1.259419 -0.711791 0.151847 +C 0.037851 0.063453 0.070569 +H -1.493662 -1.199978 -0.797332 +H -2.070867 -0.034431 0.388823 +H -1.218038 -1.491019 0.911956 +C 1.258195 -0.726399 0.079283 +H 1.297499 -1.503968 0.874668 +H 2.181740 -0.144225 0.097710 +H 0.761507 -0.570896 -1.211228 +C 0.108163 1.365020 -0.220599 +H -0.730226 2.000497 -0.048294 +H 1.082385 1.831888 -0.313850 + 12 + energy= -156.19917618622839 +C -1.249156 -0.734237 0.154030 +C 0.072359 0.008887 0.031279 +H -1.507324 -1.186162 -0.801359 +H -2.046820 -0.051914 0.427643 +H -1.203448 -1.532100 0.892387 +C 1.283477 -0.735169 0.201221 +H 1.292152 -1.531501 0.941329 +H 2.195792 -0.152319 0.168759 +H 0.595059 -0.317614 -1.276425 +C 0.122460 1.337348 -0.304689 +H -0.701265 1.978056 -0.081875 +H 1.101842 1.794876 -0.368746 + 12 + energy= -156.19890098345462 +C -1.238604 -0.752980 0.159746 +C 0.112002 -0.061563 0.051953 +H -1.514804 -1.172917 -0.805141 +H -2.028053 -0.065383 0.456043 +H -1.196158 -1.564776 0.878024 +C 1.283126 -0.724270 0.318010 +H 1.289331 -1.554991 0.987602 +H 2.202761 -0.161016 0.220276 +H 0.456128 -0.070649 -1.350954 +C 0.142129 1.292424 -0.411115 +H -0.670055 1.950570 -0.112905 +H 1.117324 1.763705 -0.407987 + 12 + energy= -156.26388498249435 +C -1.225811 -0.771467 0.170139 +C 0.127171 -0.095408 0.118213 +H -1.519359 -1.154420 -0.810349 +H -2.007917 -0.086008 0.494286 +H -1.186128 -1.607644 0.857662 +C 1.276959 -0.711182 0.406486 +H 1.283069 -1.573513 1.032974 +H 2.208379 -0.168607 0.288776 +H 0.330182 0.196994 -1.443716 +C 0.164807 1.216064 -0.507591 +H -0.629310 1.914539 -0.160684 +H 1.133084 1.718804 -0.462645 + 12 + energy= -156.32973453746001 +C -1.210396 -0.795353 0.178043 +C 0.141070 -0.120413 0.137239 +H -1.528878 -1.131316 -0.815429 +H -1.979221 -0.114721 0.546170 +H -1.169126 -1.662747 0.828442 +C 1.276171 -0.702644 0.496672 +H 1.271271 -1.590885 1.093435 +H 2.217004 -0.176899 0.383665 +H 0.184973 0.461427 -1.536467 +C 0.180349 1.164771 -0.582600 +H -0.582889 1.883130 -0.206797 +H 1.154798 1.663802 -0.538820 + 12 + energy= -156.36318772916911 +C -1.193633 -0.822965 0.181424 +C 0.159545 -0.148055 0.119473 +H -1.543193 -1.106761 -0.819229 +H -1.943772 -0.148469 0.604619 +H -1.147723 -1.722482 0.793876 +C 1.274245 -0.695521 0.587322 +H 1.254526 -1.605028 1.164104 +H 2.226523 -0.186343 0.492956 +H 0.028093 0.703529 -1.642395 +C 0.193531 1.139237 -0.634529 +H -0.535415 1.864307 -0.236787 +H 1.182401 1.606703 -0.627281 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 207 3.1572863869680008E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 6 -156.298832 -156.199176 -156.373243 -156.198901 0.31573 0.00427 0.00365 0.28808 3972.4 + + + neb: iteration # 7 7 + neb: using fixed point + neb: ||,= 0.13232640536957596 0.19631803501042239 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 267.3 + Time prior to 1st pass: 267.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172534 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 920072 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3639954272 -2.77D+02 2.94D-04 1.59D-04 267.9 + d= 0,ls=0.0,diis 2 -156.3640242992 -2.89D-05 6.49D-05 4.11D-06 268.3 + d= 0,ls=0.0,diis 3 -156.3640244067 -1.08D-07 2.96D-05 4.44D-06 268.6 + d= 0,ls=0.0,diis 4 -156.3640249465 -5.40D-07 8.11D-06 9.80D-08 268.9 + d= 0,ls=0.0,diis 5 -156.3640249533 -6.78D-09 3.26D-06 5.87D-08 269.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3640249610 -7.77D-09 4.28D-07 1.83D-10 269.5 + d= 0,ls=0.0,diis 7 -156.3640249611 -3.58D-11 1.00D-07 7.80D-12 269.8 + + + Total DFT energy = -156.364024961082 + One electron energy = -446.399117310362 + Coulomb energy = 194.479558763672 + Exchange-Corr. energy = -24.610342273979 + Nuclear repulsion energy = 120.165875859587 + + Numeric. integr. density = 32.000002842501 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009654D+01 + MO Center= 7.5D-02, 1.4D+00, -5.4D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985234 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.093293D-01 + MO Center= 6.2D-02, 2.0D-02, -4.2D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333203 2 C s 30 0.252500 6 C s + 6 0.223511 1 C s 45 0.191797 10 C s + 11 0.170964 2 C s 10 -0.162945 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.923755D-01 + MO Center= -3.1D-01, -5.9D-01, 4.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512797 1 C s 30 -0.407810 6 C s + 1 -0.167068 1 C s 2 0.157679 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.782212D-01 + MO Center= 2.0D-01, 4.1D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416180 10 C s 30 -0.344352 6 C s + 6 -0.212696 1 C s 13 0.200932 2 C py + 41 0.174476 10 C s 40 -0.166079 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.176717D-01 + MO Center= 6.9D-02, 4.0D-01, 1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470512 2 C s 45 -0.273240 10 C s + 30 -0.209474 6 C s 43 -0.208041 10 C py + 6 -0.185425 1 C s 3 0.151839 1 C px + 27 -0.151300 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.517248D-01 + MO Center= 1.1D-01, 2.1D-01, 4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246675 10 C px 12 0.183790 2 C px + 4 -0.162082 1 C py 46 0.155906 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.454347D-01 + MO Center= 7.6D-02, 2.1D-01, -5.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.229667 2 C py 43 -0.229999 10 C py + 27 0.195574 6 C px 3 -0.181974 1 C px + 17 0.159886 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.395495D-01 + MO Center= 1.4D-01, -5.1D-01, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.253972 6 C pz 5 0.187590 1 C pz + 33 0.184311 6 C pz 38 -0.168434 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.912000D-01 + MO Center= -4.7D-01, -9.1D-01, -2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.314495 1 C pz 9 0.249941 1 C pz + 29 -0.224376 6 C pz 19 -0.202318 3 H s + 20 -0.186337 3 H s 33 -0.184848 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.699859D-01 + MO Center= -6.4D-01, -5.2D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.283679 1 C py 8 0.225471 1 C py + 21 0.199998 4 H s 22 0.187334 4 H s + 42 0.183711 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.549641D-01 + MO Center= 6.5D-01, -3.4D-01, -5.3D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.260163 6 C py 13 -0.230196 2 C py + 32 0.213105 6 C py 43 0.201601 10 C py + 37 0.196203 8 H s 36 0.190691 8 H s + 3 0.166830 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.325248D-01 + MO Center= 1.1D-01, 2.6D-01, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.283051 2 C px 3 -0.205477 1 C px + 27 -0.202159 6 C px 16 0.200212 2 C px + 28 0.192553 6 C py 42 -0.186560 10 C px + 50 0.175839 11 H s 7 -0.168490 1 C px + 46 -0.158395 10 C px 49 0.158113 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.394327D-01 + MO Center= 4.1D-02, 6.3D-01, -4.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376440 10 C pz 44 0.348340 10 C pz + 18 0.315277 2 C pz 14 0.307807 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.944757D-02 + MO Center= -9.5D-03, 5.5D-01, -3.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.640175 10 C pz 18 0.636620 2 C pz + 14 0.378741 2 C pz 20 0.344612 3 H s + 44 -0.335870 10 C pz 39 0.268849 9 H s + 24 -0.216359 5 H s 35 -0.214561 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.166334D-01 + MO Center= 1.1D-01, -5.3D-01, -6.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.266007 6 C s 6 1.191922 1 C s + 39 -0.756210 9 H s 35 -0.666455 7 H s + 24 -0.655813 5 H s 20 -0.644530 3 H s + 45 0.601610 10 C s 37 -0.587294 8 H s + 22 -0.573075 4 H s 52 -0.488343 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.516590D-01 + MO Center= 3.0D-01, -1.8D-01, -2.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.891640 8 H s 22 0.867615 4 H s + 32 -0.725166 6 C py 39 -0.697819 9 H s + 35 -0.630151 7 H s 8 -0.621268 1 C py + 52 0.558257 12 H s 47 -0.484271 10 C py + 31 -0.446944 6 C px 45 -0.442650 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.691980D-01 + MO Center= -2.0D-01, 7.0D-01, 9.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.010930 11 H s 52 -0.923669 12 H s + 46 0.842518 10 C px 22 0.740231 4 H s + 7 0.679167 1 C px 37 -0.492292 8 H s + 31 0.480505 6 C px 24 -0.464090 5 H s + 35 0.378877 7 H s 6 0.347227 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.821410D-01 + MO Center= -2.3D-01, -9.2D-01, 2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.790907 1 C s 30 -1.431275 6 C s + 24 -1.051139 5 H s 20 -0.839370 3 H s + 39 0.791404 9 H s 37 0.742552 8 H s + 22 -0.595101 4 H s 35 0.523035 7 H s + 8 -0.345161 1 C py 31 -0.261158 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.899049D-01 + MO Center= 1.1D-01, -5.9D-01, -1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.997300 6 C pz 35 -0.995529 7 H s + 39 0.906714 9 H s 45 0.784954 10 C s + 20 0.775673 3 H s 9 0.723728 1 C pz + 24 -0.640315 5 H s 52 -0.517792 12 H s + 6 -0.481160 1 C s 50 -0.481005 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.992821D-01 + MO Center= 3.0D-01, 7.6D-01, 1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.678728 10 C s 30 -1.011370 6 C s + 50 -0.997888 11 H s 52 -0.983239 12 H s + 37 0.770418 8 H s 35 0.597141 7 H s + 6 -0.582252 1 C s 24 0.486341 5 H s + 22 0.464444 4 H s 17 -0.457926 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.088828D-01 + MO Center= -3.6D-01, -1.1D+00, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.238417 3 H s 9 1.062672 1 C pz + 24 -0.890699 5 H s 39 -0.895022 9 H s + 35 0.848068 7 H s 33 -0.820720 6 C pz + 15 0.384110 2 C s 30 -0.310697 6 C s + 22 -0.308703 4 H s 5 0.274783 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.356634D-01 + MO Center= -1.2D-01, 2.5D-01, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.108080 4 H s 37 -0.968534 8 H s + 8 -0.875215 1 C py 50 -0.855467 11 H s + 32 0.839884 6 C py 52 0.676963 12 H s + 46 -0.630215 10 C px 24 -0.615975 5 H s + 30 0.617737 6 C s 35 0.615862 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.574479D-01 + MO Center= -8.1D-02, -3.6D-01, 2.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.891273 2 C s 30 -1.109103 6 C s + 31 1.083994 6 C px 6 -1.075975 1 C s + 7 -1.004878 1 C px 45 -0.749318 10 C s + 17 -0.694455 2 C py 8 -0.546326 1 C py + 47 0.371767 10 C py 39 0.366385 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.453170D-01 + MO Center= 1.3D-01, 1.9D-01, -6.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.390165 2 C px 46 -1.497713 10 C px + 30 -1.307172 6 C s 6 1.149334 1 C s + 52 1.147536 12 H s 50 -1.108661 11 H s + 7 0.978174 1 C px 31 0.982548 6 C px + 32 -0.964273 6 C py 8 0.897155 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.360703D-01 + MO Center= 7.6D-02, 1.2D+00, -4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.115820 2 C py 45 -2.928563 10 C s + 47 2.879761 10 C py 15 2.337602 2 C s + 31 -0.925891 6 C px 7 0.837271 1 C px + 37 0.661792 8 H s 22 0.610070 4 H s + 8 -0.457404 1 C py 52 -0.449885 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.489110D-01 + MO Center= -2.3D-02, -6.2D-01, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.643346 6 C px 8 0.500739 1 C py + 7 -0.498056 1 C px 27 -0.472024 6 C px + 3 0.438236 1 C px 21 -0.361627 4 H s + 36 -0.354445 8 H s 15 0.351706 2 C s + 43 0.315319 10 C py 4 -0.307539 1 C py + + + center of mass + -------------- + x = 0.01466220 y = 0.02366541 z = 0.01883531 + + moments of inertia (a.u.) + ------------------ + 196.531515778315 -4.288863654176 15.781153855132 + -4.288863654176 213.647589658697 6.081899776785 + 15.781153855132 6.081899776785 383.178408417781 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.025802 -0.176890 -0.176890 0.327979 + 1 0 1 0 -0.191208 0.176711 0.176711 -0.544630 + 1 0 0 1 -0.010384 -0.236936 -0.236936 0.463489 + + 2 2 0 0 -18.912523 -74.984438 -74.984438 131.056353 + 2 1 1 0 0.205157 -1.419326 -1.419326 3.043808 + 2 1 0 1 -0.065081 4.990401 4.990401 -10.045883 + 2 0 2 0 -19.506268 -68.557233 -68.557233 117.608199 + 2 0 1 1 -0.141168 1.796516 1.796516 -3.734199 + 2 0 0 2 -20.652519 -16.736793 -16.736793 12.821067 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429746 -1.246891 0.251669 0.000655 -0.001720 -0.002525 + 2 C 0.022100 0.216624 0.087810 0.004479 -0.007989 -0.007929 + 3 H -2.769564 -2.346956 -1.475838 -0.001832 -0.000450 0.000763 + 4 H -4.019851 0.032349 0.522960 0.003286 -0.001173 -0.000433 + 5 H -2.378012 -2.588901 1.824614 0.000172 0.001045 -0.001966 + 6 C 2.347601 -1.368638 -0.137757 0.001784 -0.002323 0.011011 + 7 H 2.505841 -2.726933 1.434789 0.002178 0.005296 0.013059 + 8 H 4.079127 -0.241321 -0.193573 0.001063 -0.001725 0.000017 + 9 H 1.985784 -2.102271 -2.060776 -0.017695 0.021763 -0.008007 + 10 C 0.142600 2.713977 -0.102809 0.001193 -0.005520 -0.008141 + 11 H -1.517879 3.873130 0.105403 0.004712 -0.005053 0.004349 + 12 H 1.947200 3.665845 -0.287576 0.000005 -0.002148 -0.000199 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36402496108167 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 270.5 + Time prior to 1st pass: 270.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.937D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3326368221 -2.77D+02 6.30D-04 7.51D-04 271.1 + d= 0,ls=0.0,diis 2 -156.3327844371 -1.48D-04 1.92D-04 3.98D-05 271.4 + d= 0,ls=0.0,diis 3 -156.3327853751 -9.38D-07 8.70D-05 3.83D-05 271.7 + d= 0,ls=0.0,diis 4 -156.3327901730 -4.80D-06 9.89D-06 2.04D-07 272.0 + d= 0,ls=0.0,diis 5 -156.3327902037 -3.08D-08 3.20D-06 1.60D-08 272.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3327902049 -1.21D-09 1.51D-06 9.86D-09 272.6 + d= 0,ls=0.0,diis 7 -156.3327902063 -1.33D-09 3.79D-07 9.16D-11 272.9 + + + Total DFT energy = -156.332790206257 + One electron energy = -447.628976094133 + Coulomb energy = 195.083940336324 + Exchange-Corr. energy = -24.602047923081 + Nuclear repulsion energy = 120.814293474633 + + Numeric. integr. density = 31.999972921112 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009090D+01 + MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985377 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.185315D-01 + MO Center= 1.2D-01, -1.8D-02, -1.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.350633 2 C s 30 0.255069 6 C s + 6 0.204598 1 C s 45 0.174908 10 C s + 11 0.168346 2 C s 10 -0.164826 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.953195D-01 + MO Center= -5.3D-01, -5.6D-01, 8.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.547409 1 C s 30 -0.340672 6 C s + 1 -0.178460 1 C s 2 0.168542 1 C s + 12 -0.150606 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.756977D-01 + MO Center= 3.3D-01, 4.3D-01, -3.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.417817 10 C s 30 -0.379210 6 C s + 13 0.203547 2 C py 41 0.173904 10 C s + 40 -0.166737 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.177746D-01 + MO Center= 2.1D-01, 2.3D-01, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471556 2 C s 45 -0.262863 10 C s + 30 -0.243388 6 C s 43 -0.188691 10 C py + 6 -0.184872 1 C s 27 -0.167473 6 C px + 3 0.150572 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.624704D-01 + MO Center= 3.2D-01, -3.0D-01, 5.5D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.213046 6 C pz 42 -0.168159 10 C px + 34 0.163777 7 H s 33 0.160999 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.464106D-01 + MO Center= 2.4D-02, 2.4D-01, 4.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.236690 10 C py 13 0.230031 2 C py + 27 0.188201 6 C px 3 -0.182235 1 C px + 17 0.171040 2 C py 45 -0.170103 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.359905D-01 + MO Center= -1.2D-01, 6.1D-02, -2.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.217611 10 C px 5 0.174264 1 C pz + 29 0.160627 6 C pz + + Vector 12 Occ=2.000000D+00 E=-3.937646D-01 + MO Center= -6.0D-01, -7.5D-01, -6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.305395 1 C pz 9 0.243669 1 C pz + 19 -0.213776 3 H s 20 -0.197631 3 H s + 29 -0.193216 6 C pz 33 -0.167028 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.716111D-01 + MO Center= -5.5D-01, -2.7D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.278713 1 C py 8 0.221413 1 C py + 42 0.196843 10 C px 21 0.183805 4 H s + 22 0.168957 4 H s 23 -0.166152 5 H s + 24 -0.163399 5 H s 51 0.151035 12 H s + 52 0.150618 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.502528D-01 + MO Center= 4.4D-01, -3.0D-01, 6.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.240373 1 C px 37 0.213221 8 H s + 36 0.192582 8 H s 27 0.191622 6 C px + 7 0.184140 1 C px 12 -0.179610 2 C px + 28 0.178475 6 C py 13 -0.173274 2 C py + 31 0.155629 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.257650D-01 + MO Center= 3.6D-01, 2.6D-02, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.264554 6 C py 12 0.235790 2 C px + 32 0.209734 6 C py 16 0.178919 2 C px + 50 0.168949 11 H s 39 -0.154022 9 H s + + Vector 16 Occ=2.000000D+00 E=-2.298383D-01 + MO Center= 1.2D-01, 5.9D-01, -1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375909 10 C pz 44 0.344997 10 C pz + 18 0.310355 2 C pz 14 0.286245 2 C pz + 39 0.165873 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.884868D-02 + MO Center= -3.4D-02, 5.0D-01, -9.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.658275 2 C pz 48 -0.622569 10 C pz + 20 0.415033 3 H s 14 0.379346 2 C pz + 39 0.324164 9 H s 44 -0.318769 10 C pz + 24 -0.160138 5 H s 35 -0.154397 7 H s + 45 0.152519 10 C s + + Vector 18 Occ=0.000000D+00 E= 9.867868D-02 + MO Center= 6.0D-01, -8.6D-01, -2.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.247928 6 C s 39 -1.036713 9 H s + 6 0.770969 1 C s 35 -0.721294 7 H s + 24 -0.531259 5 H s 20 -0.480901 3 H s + 32 -0.420520 6 C py 45 0.390786 10 C s + 33 -0.325202 6 C pz 8 -0.296202 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.409459D-01 + MO Center= 2.0D-01, 1.8D-01, -2.5D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.010420 1 C s 22 -0.988626 4 H s + 37 -0.967555 8 H s 52 -0.680251 12 H s + 45 0.572882 10 C s 31 0.529555 6 C px + 39 0.523526 9 H s 32 0.520094 6 C py + 47 0.511841 10 C py 50 -0.443765 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.697842D-01 + MO Center= -8.3D-02, 6.4D-01, 8.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.005227 11 H s 52 -0.866331 12 H s + 22 0.820430 4 H s 46 0.818947 10 C px + 7 0.723696 1 C px 37 -0.599129 8 H s + 35 0.523745 7 H s 31 0.440308 6 C px + 33 -0.400550 6 C pz 16 0.279349 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.746001D-01 + MO Center= -3.0D-01, -1.1D+00, 2.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.425509 5 H s 6 -1.122535 1 C s + 39 -0.870396 9 H s 30 0.740332 6 C s + 8 0.706954 1 C py 33 -0.686238 6 C pz + 37 -0.571567 8 H s 35 0.479693 7 H s + 9 -0.405548 1 C pz 20 0.397149 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.829297D-01 + MO Center= -7.9D-02, -7.1D-01, -3.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.441109 1 C s 35 1.133469 7 H s + 20 -1.113196 3 H s 30 -0.771807 6 C s + 33 -0.737135 6 C pz 22 -0.565560 4 H s + 45 -0.565375 10 C s 52 0.501364 12 H s + 9 -0.467749 1 C pz 37 0.389043 8 H s + + Vector 23 Occ=0.000000D+00 E= 2.018586D-01 + MO Center= 6.4D-01, 9.0D-01, 7.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.726340 10 C s 30 -1.281405 6 C s + 52 -1.052947 12 H s 50 -1.042258 11 H s + 37 0.913952 8 H s 35 0.631917 7 H s + 6 -0.481446 1 C s 17 -0.480942 2 C py + 33 -0.412632 6 C pz 47 0.399045 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.101319D-01 + MO Center= -8.4D-01, -9.2D-01, -1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.366151 3 H s 9 1.186516 1 C pz + 24 -0.874554 5 H s 22 -0.671980 4 H s + 35 0.615083 7 H s 39 -0.578860 9 H s + 15 0.519476 2 C s 33 -0.502740 6 C pz + 30 -0.472855 6 C s 45 -0.405578 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.376160D-01 + MO Center= -2.1D-01, 2.6D-01, 1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.067026 4 H s 50 -0.969575 11 H s + 8 -0.869494 1 C py 37 -0.851850 8 H s + 32 0.804789 6 C py 24 -0.718077 5 H s + 35 0.697562 7 H s 46 -0.658566 10 C px + 30 0.654915 6 C s 52 0.651506 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.615843D-01 + MO Center= -2.1D-01, -3.7D-01, 5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.911884 2 C s 6 -1.154067 1 C s + 31 1.077946 6 C px 7 -1.043508 1 C px + 30 -1.023244 6 C s 45 -0.731275 10 C s + 17 -0.715082 2 C py 8 -0.611727 1 C py + 50 0.359829 11 H s 47 0.354373 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.448775D-01 + MO Center= 2.5D-01, 1.7D-01, -3.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.398767 2 C px 46 -1.476856 10 C px + 30 -1.465793 6 C s 52 1.164518 12 H s + 6 1.129692 1 C s 31 1.073714 6 C px + 50 -1.073045 11 H s 32 -0.962116 6 C py + 7 0.930167 1 C px 8 0.855295 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.281573D-01 + MO Center= 1.0D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.081577 2 C py 45 -2.952160 10 C s + 47 2.795691 10 C py 15 2.314713 2 C s + 31 -0.928502 6 C px 7 0.811446 1 C px + 37 0.661233 8 H s 22 0.552684 4 H s + 48 -0.455379 10 C pz 52 -0.455041 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.487217D-01 + MO Center= -5.2D-02, -6.7D-01, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.686779 6 C px 8 0.565844 1 C py + 27 -0.488123 6 C px 7 -0.455168 1 C px + 3 0.428410 1 C px 15 0.369907 2 C s + 21 -0.364583 4 H s 36 -0.332033 8 H s + 4 -0.319469 1 C py 43 0.299247 10 C py + + + center of mass + -------------- + x = 0.02844247 y = -0.00448924 z = 0.02717875 + + moments of inertia (a.u.) + ------------------ + 193.115087288294 -8.323132213396 12.885611944240 + -8.323132213396 212.357736268482 15.654318803439 + 12.885611944240 15.654318803439 375.489873895372 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.050524 -0.364958 -0.364958 0.679391 + 1 0 1 0 -0.197024 0.532791 0.532791 -1.262605 + 1 0 0 1 0.011461 -0.332398 -0.332398 0.676256 + + 2 2 0 0 -19.011873 -73.993702 -73.993702 128.975530 + 2 1 1 0 0.395469 -2.806503 -2.806503 6.008476 + 2 1 0 1 0.133088 4.105332 4.105332 -8.077576 + 2 0 2 0 -19.956241 -67.002818 -67.002818 114.049395 + 2 0 1 1 -0.394361 4.694272 4.694272 -9.782905 + 2 0 0 2 -20.563066 -17.237015 -17.237015 13.910963 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.404234 -1.297590 0.279113 0.001598 -0.003519 -0.004893 + 2 C 0.033627 0.185649 0.154929 0.011376 -0.017956 -0.018328 + 3 H -2.794309 -2.300403 -1.495524 -0.002989 -0.000773 0.001366 + 4 H -3.967640 -0.021209 0.643890 0.006526 -0.001985 -0.001024 + 5 H -2.335321 -2.721332 1.770892 0.000034 0.001555 -0.003207 + 6 C 2.348248 -1.367240 -0.033438 0.003570 -0.003703 0.028787 + 7 H 2.467718 -2.794137 1.512520 0.004365 0.007030 0.027872 + 8 H 4.095860 -0.257101 0.018818 0.003632 -0.001912 0.001476 + 9 H 1.742019 -1.580904 -2.145071 -0.040027 0.043267 -0.024732 + 10 C 0.175196 2.650657 -0.259137 0.002289 -0.009657 -0.016011 + 11 H -1.449111 3.830978 -0.016574 0.009202 -0.008904 0.008819 + 12 H 2.003147 3.552644 -0.461499 0.000425 -0.003443 -0.000125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.33279020625747 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 273.5 + Time prior to 1st pass: 273.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.952D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + Grid integrated density: 32.000033313043 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2675617630 -2.77D+02 7.16D-04 7.63D-04 274.8 + Grid integrated density: 32.000033322922 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2677329197 -1.71D-04 1.76D-04 2.31D-05 275.1 + Grid integrated density: 32.000033320183 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2677335615 -6.42D-07 8.40D-05 2.62D-05 275.4 + Grid integrated density: 32.000033322437 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2677368399 -3.28D-06 2.29D-05 6.97D-07 275.7 + Grid integrated density: 32.000033324674 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2677369316 -9.18D-08 7.12D-06 1.57D-07 276.0 + Grid integrated density: 32.000033323786 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2677369507 -1.91D-08 2.49D-06 1.39D-08 276.3 + Grid integrated density: 32.000033324026 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2677369528 -2.06D-09 1.49D-06 1.11D-09 276.6 + + + Total DFT energy = -156.267736952786 + One electron energy = -447.714507587835 + Coulomb energy = 195.085729864938 + Exchange-Corr. energy = -24.559048077166 + Nuclear repulsion energy = 120.920088847277 + + Numeric. integr. density = 32.000033324026 + + Total iterative time = 3.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008338D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985486 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.288365D-01 + MO Center= 1.5D-01, -5.0D-02, -2.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.392257 2 C s 30 0.231097 6 C s + 6 0.189813 1 C s 10 -0.169242 2 C s + 11 0.166299 2 C s 45 0.151505 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.989007D-01 + MO Center= -6.5D-01, -5.4D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560729 1 C s 30 -0.280885 6 C s + 1 -0.183876 1 C s 2 0.174083 1 C s + 12 -0.153442 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.700663D-01 + MO Center= 4.0D-01, 4.2D-01, -6.6D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415135 10 C s 30 0.391503 6 C s + 13 -0.205010 2 C py 41 -0.170634 10 C s + 40 0.165030 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.244971D-01 + MO Center= 4.2D-01, 2.5D-02, 7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466257 2 C s 30 -0.286438 6 C s + 45 -0.265406 10 C s 27 -0.180701 6 C px + 6 -0.177963 1 C s 43 -0.156304 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.704395D-01 + MO Center= 1.2D-01, -2.5D-01, -5.2D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.173860 6 C pz 42 0.169591 10 C px + 12 0.166756 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.482565D-01 + MO Center= 4.2D-02, 1.9D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222729 10 C py 13 0.214665 2 C py + 27 0.196051 6 C px 45 -0.194301 10 C s + 17 0.170142 2 C py 4 0.157605 1 C py + 3 -0.153136 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.286145D-01 + MO Center= -4.8D-01, -1.5D-01, 1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260312 1 C pz 9 0.199566 1 C pz + 42 0.171423 10 C px 23 0.159657 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.885825D-01 + MO Center= -4.0D-01, -2.9D-01, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.213677 1 C pz 43 0.182296 10 C py + 29 -0.179568 6 C pz 19 -0.177826 3 H s + 9 0.173691 1 C pz 20 -0.165703 3 H s + 33 -0.161350 6 C pz 4 0.159348 1 C py + 13 -0.156609 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.726598D-01 + MO Center= -3.1D-01, -6.7D-02, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.238541 1 C py 42 0.207956 10 C px + 8 0.191525 1 C py 21 0.170310 4 H s + 23 -0.167646 5 H s 24 -0.160921 5 H s + 22 0.155778 4 H s 27 -0.152498 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.519292D-01 + MO Center= 2.3D-01, -6.7D-02, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.250842 1 C px 12 -0.207449 2 C px + 7 0.194933 1 C px 37 0.189028 8 H s + 27 0.186287 6 C px 36 0.163300 8 H s + 52 0.157252 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.281564D-01 + MO Center= 3.4D-01, -1.6D-01, -5.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.254774 6 C py 32 0.198823 6 C py + 12 0.190840 2 C px 39 -0.191763 9 H s + 14 0.170819 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.019104D-01 + MO Center= 3.4D-01, 4.6D-01, -2.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.391911 10 C pz 44 0.340143 10 C pz + 18 0.274494 2 C pz 33 -0.235779 6 C pz + 14 0.222158 2 C pz 39 0.222204 9 H s + 29 -0.188517 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.197745D-02 + MO Center= 5.3D-01, -4.4D-01, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.071424 9 H s 30 -0.578249 6 C s + 18 0.436358 2 C pz 20 0.421082 3 H s + 33 0.376414 6 C pz 6 -0.292722 1 C s + 48 -0.266090 10 C pz 14 0.232746 2 C pz + 35 0.231593 7 H s 32 0.224439 6 C py + + Vector 18 Occ=0.000000D+00 E= 3.751583D-02 + MO Center= 3.4D-01, 1.4D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.629848 6 C s 18 0.545336 2 C pz + 48 -0.524010 10 C pz 35 -0.371076 7 H s + 39 -0.319320 9 H s 33 -0.313119 6 C pz + 14 0.304783 2 C pz 45 0.295407 10 C s + 44 -0.280273 10 C pz 20 0.228460 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.333462D-01 + MO Center= -9.1D-02, 1.9D-02, 1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.400853 1 C s 22 -0.905807 4 H s + 37 -0.875720 8 H s 52 -0.695643 12 H s + 24 -0.665874 5 H s 45 0.606578 10 C s + 30 0.585570 6 C s 31 0.521905 6 C px + 47 0.495907 10 C py 20 -0.477856 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.618686D-01 + MO Center= 5.2D-01, -8.8D-01, 4.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.181656 7 H s 24 0.911181 5 H s + 37 -0.789241 8 H s 33 -0.721763 6 C pz + 32 0.702991 6 C py 8 0.678249 1 C py + 39 -0.447065 9 H s 22 -0.343477 4 H s + 52 -0.318670 12 H s 9 -0.293880 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.700606D-01 + MO Center= -6.9D-01, 3.4D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.027167 4 H s 50 0.903655 11 H s + 7 0.807559 1 C px 24 -0.803242 5 H s + 52 -0.802441 12 H s 46 0.737352 10 C px + 8 -0.470666 1 C py 31 0.341205 6 C px + 16 0.285475 2 C px 37 -0.271586 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.806295D-01 + MO Center= -1.4D-01, -7.9D-01, 6.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.701881 1 C s 20 -1.096914 3 H s + 30 -1.061268 6 C s 35 0.933364 7 H s + 24 -0.725656 5 H s 37 0.668031 8 H s + 33 -0.493401 6 C pz 22 -0.474278 4 H s + 45 -0.424968 10 C s 52 0.418188 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.020404D-01 + MO Center= 5.7D-01, 4.6D-01, -3.5D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.462131 6 C s 45 -1.425256 10 C s + 37 -0.929523 8 H s 50 0.927907 11 H s + 52 0.928374 12 H s 35 -0.685631 7 H s + 20 -0.662348 3 H s 15 -0.600225 2 C s + 17 0.482551 2 C py 9 -0.460216 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.093413D-01 + MO Center= -9.9D-01, -2.8D-01, -1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.273318 3 H s 45 -1.166848 10 C s + 9 1.159311 1 C pz 24 -0.832157 5 H s + 22 -0.812871 4 H s 50 0.627812 11 H s + 52 0.612708 12 H s 15 0.435679 2 C s + 18 -0.409015 2 C pz 5 0.308202 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.423825D-01 + MO Center= -8.3D-02, 3.1D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.039905 11 H s 22 0.950189 4 H s + 37 -0.860950 8 H s 8 -0.843885 1 C py + 32 0.797591 6 C py 35 0.754431 7 H s + 24 -0.744252 5 H s 52 0.747172 12 H s + 46 -0.738921 10 C px 6 -0.509970 1 C s + + Vector 26 Occ=0.000000D+00 E= 2.582737D-01 + MO Center= -3.2D-01, -3.2D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.898219 2 C s 6 -1.215972 1 C s + 7 -1.082045 1 C px 31 0.996840 6 C px + 30 -0.874270 6 C s 45 -0.762374 10 C s + 17 -0.680649 2 C py 8 -0.599762 1 C py + 50 0.533560 11 H s 46 0.356210 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.509796D-01 + MO Center= 3.8D-01, 1.1D-01, -1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.447631 2 C px 30 -1.575610 6 C s + 46 -1.408726 10 C px 31 1.168641 6 C px + 52 1.108659 12 H s 32 -1.094136 6 C py + 6 1.054110 1 C s 15 1.028455 2 C s + 50 -1.002934 11 H s 7 0.873729 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.210048D-01 + MO Center= 1.4D-01, 1.0D+00, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.011854 2 C py 45 -2.829507 10 C s + 47 2.640287 10 C py 15 2.075939 2 C s + 31 -1.047877 6 C px 7 0.763021 1 C px + 37 0.707737 8 H s 18 -0.612762 2 C pz + 48 -0.581467 10 C pz 30 0.553233 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.475209D-01 + MO Center= -1.1D-01, -5.9D-01, 9.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.620097 6 C px 8 0.576140 1 C py + 27 -0.491065 6 C px 7 -0.416027 1 C px + 3 0.399159 1 C px 21 -0.373480 4 H s + 4 -0.340558 1 C py 43 0.333649 10 C py + 23 0.305817 5 H s 36 -0.300605 8 H s + + + center of mass + -------------- + x = 0.05093554 y = -0.03914256 z = 0.02971605 + + moments of inertia (a.u.) + ------------------ + 191.618908375501 -11.206297293377 7.645430353770 + -11.206297293377 214.222365060967 26.030119099429 + 7.645430353770 26.030119099429 370.459101195847 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.087756 -0.670373 -0.670373 1.252990 + 1 0 1 0 -0.248181 0.949062 0.949062 -2.146305 + 1 0 0 1 0.063383 -0.338789 -0.338789 0.740961 + + 2 2 0 0 -19.134591 -73.563276 -73.563276 127.991961 + 2 1 1 0 0.559680 -3.820813 -3.820813 8.201305 + 2 1 0 1 0.300302 2.571522 2.571522 -4.842741 + 2 0 2 0 -20.488908 -65.845340 -65.845340 111.201772 + 2 0 1 1 -0.579540 7.808560 7.808560 -16.196661 + 2 0 0 2 -20.594099 -18.213334 -18.213334 15.832569 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.380487 -1.347100 0.292099 0.001918 -0.004464 -0.005105 + 2 C 0.065375 0.130389 0.145589 0.021474 -0.031652 -0.025067 + 3 H -2.824176 -2.263934 -1.509381 -0.001955 0.000375 0.002223 + 4 H -3.913845 -0.067256 0.746513 0.007015 -0.002599 -0.001313 + 5 H -2.296719 -2.829997 1.721470 -0.000932 0.001338 -0.003495 + 6 C 2.378400 -1.374121 0.135000 0.002801 -0.001934 0.050746 + 7 H 2.445843 -2.855151 1.638453 0.004740 0.006994 0.032045 + 8 H 4.123781 -0.272369 0.202009 0.003983 -0.001868 0.001709 + 9 H 1.447516 -1.066806 -2.264460 -0.056046 0.059266 -0.041483 + 10 C 0.204270 2.585568 -0.418279 0.003788 -0.011520 -0.022349 + 11 H -1.385161 3.784711 -0.112045 0.012336 -0.009718 0.011952 + 12 H 2.050407 3.456078 -0.608050 0.000876 -0.004217 0.000138 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.26773695278592 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 277.3 + Time prior to 1st pass: 277.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.954D+05 #integrals = 8.863D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2014064502 -2.77D+02 4.56D-04 3.39D-04 277.8 + d= 0,ls=0.0,diis 2 -156.2014704075 -6.40D-05 1.64D-04 9.39D-06 278.1 + d= 0,ls=0.0,diis 3 -156.2014695772 8.30D-07 1.20D-04 1.94D-05 278.4 + d= 0,ls=0.0,diis 4 -156.2014718823 -2.31D-06 4.09D-05 6.06D-06 278.7 + d= 0,ls=0.0,diis 5 -156.2014727762 -8.94D-07 1.22D-05 7.35D-08 279.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2014727885 -1.23D-08 4.58D-06 3.80D-08 279.3 + d= 0,ls=0.0,diis 7 -156.2014727949 -6.36D-09 3.81D-06 3.54D-09 279.6 + + + Total DFT energy = -156.201472794886 + One electron energy = -446.859136695546 + Coulomb energy = 194.630681486479 + Exchange-Corr. energy = -24.533108543449 + Nuclear repulsion energy = 120.560090957630 + + Numeric. integr. density = 31.999986186053 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008314D+01 + MO Center= 1.2D-01, 1.3D+00, -3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985575 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.371081D-01 + MO Center= 1.3D-01, -6.2D-02, -6.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.453612 2 C s 6 0.194230 1 C s + 10 -0.175909 2 C s 11 0.167327 2 C s + 30 0.167599 6 C s + + Vector 6 Occ=2.000000D+00 E=-7.029652D-01 + MO Center= -7.1D-01, -5.1D-01, 9.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561670 1 C s 30 -0.207351 6 C s + 1 -0.185562 1 C s 2 0.176370 1 C s + 12 -0.153967 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.635987D-01 + MO Center= 5.0D-01, 3.0D-01, 3.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.398629 6 C s 45 -0.397488 10 C s + 13 -0.200734 2 C py 41 -0.159526 10 C s + 40 0.156071 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.316081D-01 + MO Center= 4.4D-01, 3.8D-02, 7.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475887 2 C s 30 -0.319010 6 C s + 45 -0.297232 10 C s 6 -0.169699 1 C s + 27 -0.152062 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.747445D-01 + MO Center= -4.8D-02, -2.3D-01, -2.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.176632 2 C px 16 0.162259 2 C px + 3 -0.160391 1 C px 42 0.160949 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.484883D-01 + MO Center= -2.2D-02, 5.9D-02, 9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200939 1 C py 27 0.196111 6 C px + 13 0.195070 2 C py 43 -0.191145 10 C py + 45 -0.190323 10 C s 17 0.162309 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.326598D-01 + MO Center= -6.1D-01, -3.9D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292074 1 C pz 9 0.225412 1 C pz + 19 -0.160601 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.792248D-01 + MO Center= -5.4D-01, -8.0D-02, 9.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.239077 2 C py 4 0.237783 1 C py + 43 0.238037 10 C py 8 0.194394 1 C py + 21 0.185916 4 H s 22 0.182991 4 H s + 17 -0.164980 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.725011D-01 + MO Center= 3.7D-01, 4.3D-02, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.229203 10 C px 28 -0.170062 6 C py + 46 0.164572 10 C px 36 -0.158884 8 H s + 34 0.152807 7 H s 49 -0.152550 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.549175D-01 + MO Center= 1.9D-01, -1.8D-02, 1.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.203465 1 C px 42 0.175773 10 C px + 52 0.162079 12 H s 7 0.159554 1 C px + 12 -0.155997 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.462760D-01 + MO Center= 7.1D-02, -1.1D-01, -1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.212427 2 C px 39 -0.201392 9 H s + 14 0.177448 2 C pz 28 0.169368 6 C py + 5 -0.164908 1 C pz 27 -0.163279 6 C px + 20 0.160516 3 H s 18 0.156772 2 C pz + 19 0.151498 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.606028D-01 + MO Center= 6.2D-01, 3.1D-01, -2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.449261 10 C pz 33 -0.378413 6 C pz + 44 0.343205 10 C pz 29 -0.255579 6 C pz + 32 -0.208790 6 C py 28 -0.186770 6 C py + 39 0.164457 9 H s + + Vector 17 Occ=0.000000D+00 E=-3.331810D-02 + MO Center= 7.4D-01, -3.1D-01, -6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.871558 9 H s 30 -0.451290 6 C s + 33 0.417309 6 C pz 29 0.272032 6 C pz + 38 0.260538 9 H s 48 0.247647 10 C pz + 45 -0.241533 10 C s 32 0.192599 6 C py + 35 0.174450 7 H s 44 0.173153 10 C pz + + Vector 18 Occ=0.000000D+00 E= 3.087919D-02 + MO Center= 6.7D-02, 1.3D-01, -3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772956 2 C pz 39 0.604720 9 H s + 20 0.463247 3 H s 48 -0.446490 10 C pz + 14 0.398977 2 C pz 15 -0.349630 2 C s + 45 0.224901 10 C s 44 -0.219041 10 C pz + 30 0.207029 6 C s 17 0.172879 2 C py + + Vector 19 Occ=0.000000D+00 E= 1.300848D-01 + MO Center= -3.2D-01, -2.6D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.492610 1 C s 24 -0.880250 5 H s + 22 -0.860562 4 H s 37 -0.698728 8 H s + 30 0.633679 6 C s 52 -0.633862 12 H s + 45 0.568271 10 C s 20 -0.523760 3 H s + 35 -0.473137 7 H s 47 0.466802 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.631110D-01 + MO Center= -3.8D-01, -8.2D-01, 5.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.103223 5 H s 22 -0.977830 4 H s + 8 0.940741 1 C py 35 0.900878 7 H s + 37 -0.660338 8 H s 32 0.622260 6 C py + 33 -0.440823 6 C pz 9 -0.296838 1 C pz + 4 0.255622 1 C py 47 0.247012 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.680590D-01 + MO Center= -4.6D-02, 3.8D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.907321 11 H s 52 -0.853794 12 H s + 7 0.835549 1 C px 46 0.744963 10 C px + 22 0.699820 4 H s 35 0.605676 7 H s + 37 -0.589924 8 H s 15 -0.432749 2 C s + 24 -0.417601 5 H s 16 0.398188 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.803843D-01 + MO Center= -2.4D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.790650 1 C s 20 -1.192061 3 H s + 30 -0.936821 6 C s 35 0.757291 7 H s + 37 0.664343 8 H s 45 -0.603734 10 C s + 24 -0.581951 5 H s 15 -0.545936 2 C s + 52 0.523071 12 H s 22 -0.468152 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.039076D-01 + MO Center= -9.8D-02, -7.3D-01, 6.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.507098 6 C s 20 -1.141734 3 H s + 9 -0.996028 1 C pz 35 -0.804425 7 H s + 37 -0.808164 8 H s 15 -0.766847 2 C s + 24 0.675658 5 H s 22 0.612468 4 H s + 45 -0.413187 10 C s 50 0.362997 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.090394D-01 + MO Center= -1.2D-01, 7.6D-01, -4.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.791815 10 C s 50 -1.054978 11 H s + 52 -1.015654 12 H s 30 -0.813191 6 C s + 20 -0.740235 3 H s 9 -0.693650 1 C pz + 22 0.624550 4 H s 37 0.519294 8 H s + 24 0.464674 5 H s 35 0.433045 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.491764D-01 + MO Center= 2.3D-01, -2.3D-01, 2.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.813985 2 C s 35 0.978363 7 H s + 37 -0.966543 8 H s 8 -0.909267 1 C py + 6 -0.893642 1 C s 31 0.751904 6 C px + 22 0.672204 4 H s 52 0.651147 12 H s + 45 -0.625569 10 C s 32 0.616087 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.518906D-01 + MO Center= -2.0D-01, 3.0D-01, 1.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.139555 2 C s 50 1.147045 11 H s + 7 -0.955833 1 C px 46 0.898861 10 C px + 30 -0.831306 6 C s 6 -0.773939 1 C s + 52 -0.684824 12 H s 45 -0.626050 10 C s + 24 0.609359 5 H s 32 -0.573527 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.595119D-01 + MO Center= 4.8D-01, 3.5D-02, 5.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.420781 2 C px 15 1.593222 2 C s + 30 -1.551209 6 C s 32 -1.301213 6 C py + 46 -1.225344 10 C px 31 1.052427 6 C px + 6 0.948859 1 C s 45 -0.942493 10 C s + 50 -0.917236 11 H s 7 0.901555 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.122146D-01 + MO Center= 2.7D-01, 7.3D-01, -1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.791842 2 C py 45 -2.282243 10 C s + 47 2.281083 10 C py 31 -1.405365 6 C px + 15 1.229966 2 C s 30 0.935052 6 C s + 37 0.809485 8 H s 18 -0.705268 2 C pz + 7 0.642327 1 C px 16 -0.612239 2 C px + + Vector 29 Occ=0.000000D+00 E= 6.474329D-01 + MO Center= -2.4D-01, -4.6D-01, 9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.590168 1 C py 31 0.521334 6 C px + 27 -0.456444 6 C px 7 -0.441580 1 C px + 21 -0.385838 4 H s 4 -0.383719 1 C py + 43 0.370149 10 C py 3 0.356050 1 C px + 23 0.333354 5 H s 47 -0.332802 10 C py + + + center of mass + -------------- + x = 0.08436437 y = -0.08267070 z = 0.02789975 + + moments of inertia (a.u.) + ------------------ + 193.602124889069 -12.593938694146 -0.077691200475 + -12.593938694146 219.829097958000 37.123319043278 + -0.077691200475 37.123319043278 369.240421278913 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.256071 -1.180767 -1.180767 2.105464 + 1 0 1 0 -0.286220 1.485051 1.485051 -3.256322 + 1 0 0 1 -0.007179 -0.350911 -0.350911 0.694643 + + 2 2 0 0 -19.539349 -73.898898 -73.898898 128.258447 + 2 1 1 0 0.909692 -4.203315 -4.203315 9.316322 + 2 1 0 1 -0.042221 0.149186 0.149186 -0.340593 + 2 0 2 0 -21.054636 -65.368657 -65.368657 109.682678 + 2 0 1 1 -0.222628 11.293589 11.293589 -22.809806 + 2 0 0 2 -20.346428 -19.489984 -19.489984 18.633540 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.361739 -1.388601 0.293196 0.001716 -0.002143 -0.002167 + 2 C 0.135893 0.021259 0.056107 0.014405 -0.020303 0.007538 + 3 H -2.851176 -2.241695 -1.516360 0.001831 0.002497 0.002267 + 4 H -3.868883 -0.096541 0.813549 0.003465 -0.003564 -0.001352 + 5 H -2.270762 -2.901012 1.687574 -0.002327 0.001165 -0.003320 + 6 C 2.432974 -1.395530 0.374583 -0.014756 0.010780 0.023859 + 7 H 2.439514 -2.908830 1.769331 0.002116 0.011430 0.016469 + 8 H 4.153081 -0.287625 0.326651 -0.001380 -0.000888 -0.000604 + 9 H 1.124234 -0.590820 -2.382885 -0.021459 0.029396 -0.040907 + 10 C 0.230925 2.535605 -0.578741 0.003923 -0.017114 -0.014649 + 11 H -1.334035 3.741333 -0.171665 0.012538 -0.006387 0.012759 + 12 H 2.085175 3.392469 -0.702420 -0.000072 -0.004869 0.000107 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.20147279488640 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 280.3 + Time prior to 1st pass: 280.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.954D+05 #integrals = 8.885D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2011267123 -2.77D+02 4.55D-04 3.40D-04 280.8 + d= 0,ls=0.0,diis 2 -156.2011906457 -6.39D-05 1.69D-04 9.67D-06 281.2 + d= 0,ls=0.0,diis 3 -156.2011894826 1.16D-06 1.25D-04 2.18D-05 281.5 + d= 0,ls=0.0,diis 4 -156.2011921692 -2.69D-06 4.09D-05 6.21D-06 281.8 + d= 0,ls=0.0,diis 5 -156.2011930881 -9.19D-07 1.22D-05 7.02D-08 282.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2011931001 -1.20D-08 4.64D-06 3.90D-08 282.3 + d= 0,ls=0.0,diis 7 -156.2011931067 -6.58D-09 3.77D-06 3.35D-09 282.6 + + + Total DFT energy = -156.201193106668 + One electron energy = -446.850528723960 + Coulomb energy = 194.626143887683 + Exchange-Corr. energy = -24.533033671294 + Nuclear repulsion energy = 120.556225400903 + + Numeric. integr. density = 31.999984070372 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008329D+01 + MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985576 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.371748D-01 + MO Center= 1.1D-01, -2.5D-02, -7.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.454095 2 C s 6 0.194343 1 C s + 10 -0.175962 2 C s 11 0.167348 2 C s + 45 0.166897 10 C s + + Vector 6 Occ=2.000000D+00 E=-7.029958D-01 + MO Center= -7.5D-01, -4.4D-01, 7.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561677 1 C s 45 -0.206218 10 C s + 1 -0.185582 1 C s 2 0.176398 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.635512D-01 + MO Center= 5.8D-01, 1.6D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.397265 6 C s 45 -0.398818 10 C s + 13 -0.175730 2 C py 26 0.159345 6 C s + 25 -0.155909 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.316519D-01 + MO Center= 3.3D-01, 2.4D-01, 1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475974 2 C s 45 -0.319307 10 C s + 30 -0.297526 6 C s 43 -0.181382 10 C py + 6 -0.169597 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.747738D-01 + MO Center= -1.4D-01, -8.1D-02, -6.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.176561 1 C px 42 -0.164147 10 C px + 12 -0.157470 2 C px 16 -0.155731 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.484925D-01 + MO Center= 8.6D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209007 1 C py 27 0.205156 6 C px + 30 0.190132 6 C s 13 0.167155 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.327201D-01 + MO Center= -5.9D-01, -4.3D-01, 4.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.267812 1 C pz 9 0.207766 1 C pz + 19 -0.160401 3 H s 28 0.156110 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.791590D-01 + MO Center= -3.2D-01, -4.9D-01, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.188746 6 C px 23 0.187226 5 H s + 24 0.184150 5 H s 43 -0.178429 10 C py + 5 0.170769 1 C pz 4 -0.166143 1 C py + 13 0.162847 2 C py 12 -0.153692 2 C px + + Vector 13 Occ=2.000000D+00 E=-3.724147D-01 + MO Center= 3.0D-01, 2.1D-01, 7.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.250228 10 C px 28 -0.208341 6 C py + 46 0.188904 10 C px 4 0.184702 1 C py + 51 0.158817 12 H s 34 0.154185 7 H s + 49 -0.154642 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.549992D-01 + MO Center= 1.5D-01, 3.6D-02, -3.5D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.226662 1 C px 12 -0.210905 2 C px + 7 0.180149 1 C px 42 0.177534 10 C px + 27 0.170096 6 C px 37 0.161441 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.465057D-01 + MO Center= 5.6D-02, -9.2D-02, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.235767 2 C py 39 -0.200376 9 H s + 43 -0.179382 10 C py 17 0.174541 2 C py + 20 0.160890 3 H s 44 0.156760 10 C pz + 29 0.154443 6 C pz 19 0.151656 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.603166D-01 + MO Center= 7.1D-01, 1.4D-01, -1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.424868 10 C pz 33 0.390824 6 C pz + 44 -0.313236 10 C pz 29 0.286232 6 C pz + 32 0.232129 6 C py 28 0.198568 6 C py + 18 0.167877 2 C pz 39 0.162566 9 H s + + Vector 17 Occ=0.000000D+00 E=-3.358722D-02 + MO Center= 4.0D-01, 3.0D-01, -8.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.870100 9 H s 45 -0.449546 10 C s + 48 0.432524 10 C pz 44 0.270970 10 C pz + 38 0.260598 9 H s 30 -0.242186 6 C s + 33 0.237171 6 C pz 29 0.184601 6 C pz + 50 0.173358 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.084378D-02 + MO Center= 3.0D-01, -2.8D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.775690 2 C pz 39 0.608073 9 H s + 20 0.463375 3 H s 33 -0.400703 6 C pz + 14 0.393225 2 C pz 15 -0.352557 2 C s + 30 0.223543 6 C s 32 -0.222196 6 C py + 45 0.207769 10 C s 29 -0.184235 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.300762D-01 + MO Center= -3.8D-01, -1.6D-01, 2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.493317 1 C s 22 -0.876787 4 H s + 24 -0.865200 5 H s 52 -0.697462 12 H s + 37 -0.633228 8 H s 45 0.632857 10 C s + 30 0.568420 6 C s 20 -0.524064 3 H s + 47 0.503771 10 C py 50 -0.473345 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.631594D-01 + MO Center= -9.3D-01, 1.4D-01, 2.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.112561 4 H s 24 -0.973881 5 H s + 50 0.891590 11 H s 7 0.704490 1 C px + 8 -0.702269 1 C py 46 0.682734 10 C px + 52 -0.662402 12 H s 47 -0.328547 10 C py + 31 0.204729 6 C px 3 0.199128 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.680453D-01 + MO Center= 3.1D-01, -2.6D-01, 3.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.911395 7 H s 37 -0.849455 8 H s + 8 0.748902 1 C py 24 0.691231 5 H s + 50 0.612486 11 H s 52 -0.589026 12 H s + 32 0.577644 6 C py 46 0.506872 10 C px + 15 -0.440350 2 C s 22 -0.420580 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.803511D-01 + MO Center= -4.9D-01, -1.3D-01, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.788950 1 C s 20 -1.194711 3 H s + 45 -0.932598 10 C s 50 0.760406 11 H s + 52 0.661035 12 H s 30 -0.604595 6 C s + 22 -0.567574 4 H s 15 -0.546393 2 C s + 37 0.532266 8 H s 47 -0.485407 10 C py + + Vector 23 Occ=0.000000D+00 E= 2.040716D-01 + MO Center= -6.1D-01, 1.1D-01, -1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.492436 10 C s 20 -1.154799 3 H s + 9 -1.026517 1 C pz 50 -0.797809 11 H s + 52 -0.800362 12 H s 15 -0.764253 2 C s + 22 0.685356 4 H s 24 0.624272 5 H s + 18 0.449867 2 C pz 30 -0.379311 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.089003D-01 + MO Center= 6.6D-01, -5.4D-01, 3.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.800988 6 C s 35 -1.061111 7 H s + 37 -1.021561 8 H s 45 -0.841021 10 C s + 20 -0.718003 3 H s 9 -0.684319 1 C pz + 24 0.612772 5 H s 52 0.532533 12 H s + 22 0.452077 4 H s 50 0.447792 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.492871D-01 + MO Center= -6.7D-02, 2.7D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.849741 2 C s 7 -1.009289 1 C px + 46 1.001493 10 C px 50 0.975879 11 H s + 52 -0.961406 12 H s 6 -0.906034 1 C s + 24 0.664931 5 H s 37 0.637343 8 H s + 30 -0.632922 6 C s 32 -0.503884 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.517900D-01 + MO Center= 1.8D-01, -3.5D-01, 3.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.109211 2 C s 35 1.154086 7 H s + 8 -0.872017 1 C py 45 -0.830309 10 C s + 6 -0.758461 1 C s 47 0.702233 10 C py + 37 -0.694687 8 H s 31 0.664546 6 C px + 22 0.614708 4 H s 30 -0.617282 6 C s + + Vector 27 Occ=0.000000D+00 E= 3.595201D-01 + MO Center= 3.5D-01, 2.6D-01, -1.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.765561 2 C px 17 1.662996 2 C py + 15 1.595436 2 C s 47 1.581582 10 C py + 45 -1.551562 10 C s 32 -1.386555 6 C py + 7 1.125805 1 C px 6 0.947617 1 C s + 30 -0.942160 6 C s 35 -0.916544 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.121196D-01 + MO Center= 8.3D-01, -2.8D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.275415 6 C s 31 -2.200034 6 C px + 16 -2.063863 2 C px 17 1.965210 2 C py + 15 -1.220330 2 C s 47 1.095439 10 C py + 45 -0.938511 10 C s 46 0.831466 10 C px + 8 -0.819986 1 C py 32 0.810217 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.474188D-01 + MO Center= -4.5D-01, -9.0D-02, -1.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625528 1 C py 4 -0.463268 1 C py + 46 -0.437248 10 C px 23 0.387178 5 H s + 27 -0.383309 6 C px 31 0.382926 6 C px + 42 0.347164 10 C px 43 0.338710 10 C py + 47 -0.336250 10 C py 21 -0.331550 4 H s + + + center of mass + -------------- + x = 0.11098786 y = -0.12983835 z = 0.04194298 + + moments of inertia (a.u.) + ------------------ + 195.196608709767 -15.610973460727 -6.525202179562 + -15.610973460727 225.638515375515 48.450863078147 + -6.525202179562 48.450863078147 361.914240118545 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.368225 -1.576309 -1.576309 2.784393 + 1 0 1 0 -0.090079 2.184536 2.184536 -4.459151 + 1 0 0 1 -0.067704 -0.560233 -0.560233 1.052761 + + 2 2 0 0 -19.757484 -73.521951 -73.521951 127.286418 + 2 1 1 0 0.940608 -5.030224 -5.030224 11.001056 + 2 1 0 1 -0.501003 -1.955722 -1.955722 3.410440 + 2 0 2 0 -20.486518 -63.634385 -63.634385 106.782252 + 2 0 1 1 0.401250 14.951032 14.951032 -29.500814 + 2 0 0 2 -20.770196 -21.853713 -21.853713 22.937229 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.342633 -1.422531 0.303509 -0.000258 0.001349 -0.003206 + 2 C 0.215469 -0.120132 0.097450 -0.010039 0.023144 -0.005160 + 3 H -2.863755 -2.219443 -1.522715 0.002488 0.001361 0.002598 + 4 H -3.835461 -0.117891 0.859609 0.000453 -0.003779 -0.001857 + 5 H -2.260944 -2.956180 1.664781 -0.000656 0.003686 -0.003506 + 6 C 2.431965 -1.373853 0.602029 -0.008114 0.004068 -0.020767 + 7 H 2.438343 -2.954264 1.855236 -0.001226 0.018216 0.005301 + 8 H 4.166177 -0.304522 0.411044 -0.003993 0.002002 -0.002019 + 9 H 0.862132 -0.125200 -2.523283 0.021427 -0.046517 -0.018118 + 10 C 0.269038 2.448683 -0.786219 -0.005099 -0.006400 0.028615 + 11 H -1.276851 3.686360 -0.227357 0.006298 0.003871 0.018647 + 12 H 2.111722 3.338985 -0.765165 -0.001280 -0.001000 -0.000529 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.20119310666840 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 283.3 + Time prior to 1st pass: 283.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.953D+05 #integrals = 8.907D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + Grid integrated density: 32.000032399368 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2670443630 -2.77D+02 7.13D-04 7.55D-04 284.1 + Grid integrated density: 32.000032412025 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2672134957 -1.69D-04 1.75D-04 2.28D-05 284.4 + Grid integrated density: 32.000032409629 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2672141395 -6.44D-07 8.35D-05 2.58D-05 284.7 + Grid integrated density: 32.000032411797 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2672173683 -3.23D-06 2.26D-05 6.84D-07 285.0 + Grid integrated density: 32.000032414032 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2672174592 -9.09D-08 6.98D-06 1.47D-07 285.3 + Grid integrated density: 32.000032413135 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2672174770 -1.78D-08 2.50D-06 1.41D-08 285.6 + Grid integrated density: 32.000032413392 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2672174791 -2.07D-09 1.51D-06 1.14D-09 285.9 + + + Total DFT energy = -156.267217479076 + One electron energy = -447.707833802653 + Coulomb energy = 195.081870749763 + Exchange-Corr. energy = -24.558597871709 + Nuclear repulsion energy = 120.917343445524 + + Numeric. integr. density = 32.000032413392 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008336D+01 + MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985487 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.288966D-01 + MO Center= 1.2D-01, 3.0D-03, -4.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.392608 2 C s 45 0.230664 10 C s + 6 0.189872 1 C s 10 -0.169283 2 C s + 11 0.166303 2 C s 30 0.151404 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.989227D-01 + MO Center= -7.4D-01, -3.7D-01, 5.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560808 1 C s 45 -0.280093 10 C s + 1 -0.183923 1 C s 2 0.174138 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.700209D-01 + MO Center= 6.3D-01, 1.5D-02, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414963 6 C s 45 -0.391916 10 C s + 26 0.170536 6 C s 25 -0.164944 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.245571D-01 + MO Center= 3.0D-01, 2.3D-01, 1.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466281 2 C s 45 -0.286764 10 C s + 30 -0.265531 6 C s 43 -0.205237 10 C py + 6 -0.177878 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.704759D-01 + MO Center= -6.4D-02, 7.3D-02, -1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.160160 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.482825D-01 + MO Center= 2.3D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.208297 6 C px 4 0.200656 1 C py + 30 0.194384 6 C s 42 -0.182250 10 C px + 12 -0.161788 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.286035D-01 + MO Center= -3.3D-01, -4.4D-01, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.203054 1 C pz 28 0.201116 6 C py + 21 0.160657 4 H s 9 0.158545 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.884108D-01 + MO Center= -3.6D-01, -3.6D-01, -5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.263859 1 C pz 9 0.213264 1 C pz + 19 -0.177689 3 H s 20 -0.165618 3 H s + 28 -0.159274 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.726529D-01 + MO Center= -1.9D-01, -2.7D-01, 2.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.235469 1 C py 8 0.191264 1 C py + 42 0.180169 10 C px 27 -0.174250 6 C px + 23 -0.170748 5 H s 21 0.166339 4 H s + 22 0.159516 4 H s 24 -0.156189 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.520091D-01 + MO Center= 1.3D-01, 1.1D-01, 1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.247182 2 C px 3 0.241706 1 C px + 42 0.196712 10 C px 7 0.189012 1 C px + 52 0.188579 12 H s 27 0.177221 6 C px + 51 0.162954 12 H s 16 -0.159734 2 C px + 37 0.157636 8 H s 46 0.156212 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.283422D-01 + MO Center= 1.4D-01, 1.9D-01, -1.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.269751 2 C py 44 0.223905 10 C pz + 17 0.202269 2 C py 39 -0.191951 9 H s + 48 0.191173 10 C pz 29 0.174620 6 C pz + 43 -0.160847 10 C py 33 0.150298 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.016267D-01 + MO Center= 6.8D-01, -1.4D-01, -4.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.334525 6 C pz 18 0.304671 2 C pz + 29 0.285705 6 C pz 48 -0.264722 10 C pz + 14 0.252413 2 C pz 44 -0.229868 10 C pz + 39 0.222414 9 H s 32 0.219624 6 C py + 28 0.197125 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.155522D-02 + MO Center= 1.7D-01, 2.2D-01, -9.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.083679 9 H s 45 -0.601478 10 C s + 48 0.427196 10 C pz 18 0.420919 2 C pz + 20 0.409052 3 H s 6 -0.292769 1 C s + 50 0.245003 11 H s 33 -0.221579 6 C pz + 14 0.218761 2 C pz 15 -0.199452 2 C s + + Vector 18 Occ=0.000000D+00 E= 3.730767D-02 + MO Center= 4.1D-01, -9.7D-03, -5.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.603801 10 C s 18 0.523333 2 C pz + 33 -0.467605 6 C pz 50 -0.359197 11 H s + 48 -0.348665 10 C pz 30 0.292807 6 C s + 14 0.291098 2 C pz 32 -0.276594 6 C py + 39 -0.270869 9 H s 29 -0.254933 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.333054D-01 + MO Center= 1.1D-03, -1.5D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.400126 1 C s 24 -0.908625 5 H s + 52 -0.874516 12 H s 37 -0.694463 8 H s + 22 -0.662697 4 H s 30 0.606844 6 C s + 45 0.588012 10 C s 47 0.485235 10 C py + 20 -0.478459 3 H s 31 0.477478 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.618472D-01 + MO Center= -4.3D-01, 8.5D-01, -7.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.181806 11 H s 22 0.902068 4 H s + 46 0.881528 10 C px 52 -0.795424 12 H s + 7 0.665408 1 C px 39 -0.442805 9 H s + 47 -0.393417 10 C py 48 -0.385800 10 C pz + 24 -0.329464 5 H s 37 -0.328541 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.701116D-01 + MO Center= -1.1D-01, -7.4D-01, 5.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.023394 5 H s 8 0.938572 1 C py + 35 0.904292 7 H s 22 -0.826066 4 H s + 37 -0.792769 8 H s 32 0.619754 6 C py + 33 -0.385564 6 C pz 47 0.269444 10 C py + 31 0.260168 6 C px 4 0.256385 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.805588D-01 + MO Center= -6.5D-01, 1.2D-01, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699085 1 C s 20 -1.098259 3 H s + 45 -1.057423 10 C s 50 0.935119 11 H s + 22 -0.713959 4 H s 52 0.668051 12 H s + 47 -0.528466 10 C py 24 -0.488217 5 H s + 37 0.429771 8 H s 30 -0.422965 6 C s + + Vector 23 Occ=0.000000D+00 E= 2.021325D-01 + MO Center= 7.8D-01, 1.4D-01, 1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.461291 10 C s 30 1.439584 6 C s + 37 -0.940108 8 H s 35 -0.932789 7 H s + 52 0.930646 12 H s 50 0.681988 11 H s + 20 0.648516 3 H s 15 0.592826 2 C s + 9 0.476747 1 C pz 6 -0.427506 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.092070D-01 + MO Center= -7.0D-01, -8.5D-01, 4.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.281104 3 H s 9 1.170176 1 C pz + 30 -1.150108 6 C s 22 -0.835663 4 H s + 24 -0.814246 5 H s 35 0.617598 7 H s + 37 0.598486 8 H s 15 0.437880 2 C s + 18 -0.328756 2 C pz 5 0.306369 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.423968D-01 + MO Center= 2.3D-01, -2.4D-01, 3.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.048053 7 H s 24 -0.947515 5 H s + 52 0.859194 12 H s 46 -0.809231 10 C px + 50 -0.750836 11 H s 22 0.746327 4 H s + 37 -0.743555 8 H s 7 0.621787 1 C px + 8 -0.620340 1 C py 32 0.617537 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.581798D-01 + MO Center= -4.0D-01, -1.8D-01, 9.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.900261 2 C s 6 -1.219742 1 C s + 7 -1.039787 1 C px 45 -0.872935 10 C s + 47 0.870017 10 C py 30 -0.761975 6 C s + 16 -0.742143 2 C px 8 -0.678075 1 C py + 35 0.524943 7 H s 31 0.483056 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.509826D-01 + MO Center= 3.7D-01, 1.2D-01, -1.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.815071 2 C py 45 -1.575377 10 C s + 16 1.520662 2 C px 47 1.482802 10 C py + 32 -1.338330 6 C py 7 1.168382 1 C px + 37 1.109872 8 H s 6 1.054153 1 C s + 15 1.025693 2 C s 35 -1.002897 7 H s + + Vector 28 Occ=0.000000D+00 E= 4.210090D-01 + MO Center= 1.0D+00, -5.2D-01, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.827795 6 C s 16 -2.499091 2 C px + 31 -2.431139 6 C px 15 -2.074796 2 C s + 17 1.611169 2 C py 32 1.097535 6 C py + 8 -0.843234 1 C py 46 0.829883 10 C px + 18 -0.783929 2 C pz 52 -0.706722 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.474631D-01 + MO Center= -4.9D-01, 6.8D-02, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.568629 1 C py 46 -0.478300 10 C px + 4 -0.457752 1 C py 47 -0.420934 10 C py + 42 0.415200 10 C px 23 0.374360 5 H s + 9 -0.360639 1 C pz 27 -0.328326 6 C px + 43 0.328286 10 C py 21 -0.303695 4 H s + + + center of mass + -------------- + x = 0.12695362 y = -0.17415113 z = 0.07037557 + + moments of inertia (a.u.) + ------------------ + 194.515648231354 -18.769989178986 -10.779792118086 + -18.769989178986 231.972341872507 57.519738835565 + -10.779792118086 57.519738835565 349.828954990283 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.262632 -1.727085 -1.727085 3.191538 + 1 0 1 0 0.061582 2.825380 2.825380 -5.589177 + 1 0 0 1 -0.029914 -0.903869 -0.903869 1.777825 + + 2 2 0 0 -19.521387 -72.651592 -72.651592 125.781797 + 2 1 1 0 0.660949 -6.022626 -6.022626 12.706201 + 2 1 0 1 -0.338412 -3.229230 -3.229230 6.120049 + 2 0 2 0 -19.637926 -60.905925 -60.905925 102.173924 + 2 0 1 1 0.244023 17.821437 17.821437 -35.398851 + 2 0 0 2 -21.171893 -24.713545 -24.713545 28.255198 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.319578 -1.455257 0.325224 -0.001299 0.001232 -0.006843 + 2 C 0.242354 -0.184385 0.239893 -0.007442 0.019827 -0.040605 + 3 H -2.868417 -2.185465 -1.531798 -0.001317 -0.000794 0.002560 + 4 H -3.801140 -0.154081 0.925902 0.001442 -0.002803 -0.002265 + 5 H -2.246249 -3.032512 1.630091 0.002065 0.006130 -0.003923 + 6 C 2.418241 -1.347167 0.769483 -0.001717 -0.001795 -0.025246 + 7 H 2.430239 -2.988385 1.937198 -0.003821 0.019149 0.003233 + 8 H 4.175059 -0.318621 0.529031 -0.002932 0.002514 -0.001946 + 9 H 0.632184 0.384362 -2.703653 0.026555 -0.087544 0.002869 + 10 C 0.314250 2.292971 -0.972818 -0.012219 0.024753 0.042666 + 11 H -1.199366 3.612489 -0.320184 0.000345 0.014587 0.029691 + 12 H 2.137625 3.256063 -0.859450 0.000338 0.004745 -0.000193 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.26721747907584 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 286.6 + Time prior to 1st pass: 286.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.938D+05 #integrals = 8.886D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3324022782 -2.77D+02 6.31D-04 7.53D-04 287.2 + d= 0,ls=0.0,diis 2 -156.3325504305 -1.48D-04 1.93D-04 4.00D-05 287.6 + d= 0,ls=0.0,diis 3 -156.3325513690 -9.39D-07 8.73D-05 3.86D-05 287.9 + d= 0,ls=0.0,diis 4 -156.3325562013 -4.83D-06 9.97D-06 2.10D-07 288.2 + d= 0,ls=0.0,diis 5 -156.3325562321 -3.08D-08 3.53D-06 2.14D-08 288.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3325562338 -1.66D-09 1.66D-06 1.19D-08 288.8 + d= 0,ls=0.0,diis 7 -156.3325562354 -1.61D-09 3.67D-07 8.53D-11 289.1 + + + Total DFT energy = -156.332556235412 + One electron energy = -447.629294167421 + Coulomb energy = 195.083751764330 + Exchange-Corr. energy = -24.601703281289 + Nuclear repulsion energy = 120.814689448970 + + Numeric. integr. density = 31.999971381278 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009087D+01 + MO Center= 1.3D+00, -7.0D-01, 5.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985378 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.185857D-01 + MO Center= 1.3D-01, -3.5D-02, -9.9D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.350826 2 C s 45 0.254893 10 C s + 6 0.204579 1 C s 30 0.174793 6 C s + 11 0.168337 2 C s 10 -0.164848 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.953341D-01 + MO Center= -6.9D-01, -2.9D-01, 2.3D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.547719 1 C s 45 -0.339727 10 C s + 1 -0.178575 1 C s 2 0.168657 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.756556D-01 + MO Center= 6.1D-01, -5.9D-02, 1.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.417731 6 C s 45 -0.379934 10 C s + 26 0.173833 6 C s 25 -0.166678 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.177909D-01 + MO Center= 3.6D-01, -4.1D-02, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471555 2 C s 30 -0.262846 6 C s + 45 -0.243685 10 C s 6 -0.184824 1 C s + 43 -0.175167 10 C py 27 -0.168602 6 C px + 3 0.151914 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.625315D-01 + MO Center= 5.7D-03, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.202953 10 C py 49 0.163519 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.464241D-01 + MO Center= 2.6D-01, -1.9D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.198992 2 C px 4 0.197183 1 C py + 42 -0.195364 10 C px 27 0.186900 6 C px + 30 0.170116 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.359204D-01 + MO Center= 5.6D-02, -2.6D-01, 7.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218233 6 C py 44 0.181015 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.936929D-01 + MO Center= -8.4D-01, -3.2D-01, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311804 1 C pz 9 0.248544 1 C pz + 19 -0.213502 3 H s 20 -0.197377 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.716043D-01 + MO Center= -2.9D-01, -4.9D-01, 3.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.218707 1 C py 27 -0.206012 6 C px + 23 -0.184197 5 H s 3 -0.178258 1 C px + 8 0.178976 1 C py 24 -0.169310 5 H s + 21 0.164942 4 H s 22 0.162169 4 H s + 36 -0.151190 8 H s 37 -0.150781 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.503171D-01 + MO Center= 6.0D-02, 3.8D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.248264 2 C px 42 -0.248068 10 C px + 3 -0.223967 1 C px 52 -0.213090 12 H s + 46 -0.203137 10 C px 51 -0.192512 12 H s + 7 -0.174487 1 C px 27 -0.159976 6 C px + 16 0.152239 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.257963D-01 + MO Center= 3.0D-01, 1.4D-01, -6.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.283019 2 C py 44 0.238816 10 C pz + 17 0.208388 2 C py 48 0.195657 10 C pz + 43 -0.181088 10 C py 35 0.168596 7 H s + 39 -0.153981 9 H s 29 0.152811 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.297147D-01 + MO Center= 6.5D-01, -3.3D-01, 1.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.321664 6 C pz 18 0.315743 2 C pz + 29 0.291354 6 C pz 14 0.289543 2 C pz + 32 0.206609 6 C py 28 0.194921 6 C py + 39 0.166060 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.883549D-02 + MO Center= 4.8D-01, -4.1D-01, 1.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.601489 2 C pz 33 -0.538188 6 C pz + 20 0.414431 3 H s 14 0.345923 2 C pz + 39 0.325505 9 H s 32 -0.321322 6 C py + 29 -0.270151 6 C pz 17 0.246706 2 C py + 28 -0.170497 6 C py 9 0.160304 1 C pz + + Vector 18 Occ=0.000000D+00 E= 9.843280D-02 + MO Center= -2.1D-01, 5.9D-01, -7.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.246478 10 C s 39 -1.037894 9 H s + 6 0.766978 1 C s 50 -0.720044 11 H s + 22 -0.530892 4 H s 48 -0.497947 10 C pz + 20 -0.478160 3 H s 30 0.388546 6 C s + 7 -0.359976 1 C px 37 -0.291397 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.408710D-01 + MO Center= 3.3D-01, -4.9D-02, 6.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.012755 1 C s 24 -0.991613 5 H s + 52 -0.966862 12 H s 37 -0.679674 8 H s + 46 0.643835 10 C px 30 0.574234 6 C s + 39 0.522405 9 H s 31 0.482752 6 C px + 35 -0.445414 7 H s 8 -0.363609 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.696938D-01 + MO Center= 5.2D-01, -3.9D-01, 3.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.003299 7 H s 37 -0.855887 8 H s + 24 0.805610 5 H s 32 0.642785 6 C py + 52 -0.611548 12 H s 8 0.602831 1 C py + 50 0.552911 11 H s 46 0.500374 10 C px + 33 -0.415840 6 C pz 48 -0.391898 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.746683D-01 + MO Center= -1.0D+00, 1.7D-01, -9.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.432610 4 H s 6 -1.139893 1 C s + 39 -0.857824 9 H s 45 0.749055 10 C s + 8 -0.638451 1 C py 52 -0.561679 12 H s + 7 0.548295 1 C px 46 0.458860 10 C px + 50 0.453046 11 H s 48 -0.437676 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.829071D-01 + MO Center= -5.2D-01, 9.9D-02, -2.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.425716 1 C s 50 1.135703 11 H s + 20 -1.108161 3 H s 45 -0.762322 10 C s + 47 -0.672840 10 C py 24 -0.576654 5 H s + 30 -0.562905 6 C s 37 0.516570 8 H s + 48 -0.453600 10 C pz 9 -0.408809 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.018413D-01 + MO Center= 1.1D+00, 1.9D-02, 3.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.734333 6 C s 45 -1.271676 10 C s + 37 -1.056569 8 H s 35 -1.046350 7 H s + 52 0.908103 12 H s 50 0.617492 11 H s + 6 -0.483262 1 C s 17 0.402175 2 C py + 48 -0.395482 10 C pz 31 0.310904 6 C px + + Vector 24 Occ=0.000000D+00 E= 2.100975D-01 + MO Center= -1.1D+00, -4.5D-01, -2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.367879 3 H s 9 1.191879 1 C pz + 22 -0.870032 4 H s 24 -0.668029 5 H s + 50 0.627109 11 H s 39 -0.580923 9 H s + 15 0.516194 2 C s 45 -0.492944 10 C s + 48 -0.442693 10 C pz 30 -0.371363 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.375610D-01 + MO Center= 1.2D-01, -3.3D-01, 3.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.065512 5 H s 35 -0.975889 7 H s + 52 -0.849888 12 H s 46 0.779085 10 C px + 22 -0.719967 4 H s 50 0.692537 11 H s + 8 0.678207 1 C py 45 0.661939 10 C s + 37 0.646862 8 H s 7 -0.586967 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.615291D-01 + MO Center= -3.5D-01, -1.2D-01, -1.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.912304 2 C s 6 -1.157568 1 C s + 7 -1.041194 1 C px 45 -1.021712 10 C s + 47 0.992154 10 C py 30 -0.729540 6 C s + 16 -0.691112 2 C px 8 -0.618446 1 C py + 31 0.398022 6 C px 46 0.367796 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.448690D-01 + MO Center= 3.5D-01, -1.6D-02, 2.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.787882 2 C py 45 -1.465704 10 C s + 16 1.447295 2 C px 32 -1.291794 6 C py + 47 1.289285 10 C py 7 1.210338 1 C px + 37 1.165372 8 H s 6 1.130226 1 C s + 35 -1.072840 7 H s 18 -0.717065 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.281436D-01 + MO Center= 1.1D+00, -5.7D-01, 3.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.951870 6 C s 16 -2.599652 2 C px + 31 -2.483579 6 C px 15 -2.315539 2 C s + 17 1.437524 2 C py 32 1.169825 6 C py + 18 -0.928433 2 C pz 8 -0.852646 1 C py + 46 0.814945 10 C px 33 -0.742276 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.487038D-01 + MO Center= -5.0D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.586184 1 C py 46 -0.524020 10 C px + 47 -0.477356 10 C py 4 -0.464773 1 C py + 42 0.450948 10 C px 9 -0.384145 1 C pz + 15 -0.368516 2 C s 23 0.365223 5 H s + 51 0.331616 12 H s 43 0.299506 10 C py + + + center of mass + -------------- + x = 0.14287920 y = -0.20788727 z = 0.08848132 + + moments of inertia (a.u.) + ------------------ + 199.190661932715 -21.221612706359 -15.848134457346 + -21.221612706359 238.943968772156 65.735240091519 + -15.848134457346 65.735240091519 342.783674854802 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.188358 -1.893008 -1.893008 3.597658 + 1 0 1 0 0.047672 3.248580 3.248580 -6.449487 + 1 0 0 1 -0.062038 -1.150790 -1.150790 2.239542 + + 2 2 0 0 -19.292310 -71.821947 -71.821947 124.351584 + 2 1 1 0 0.520299 -6.731680 -6.731680 13.983659 + 2 1 0 1 -0.165777 -4.787187 -4.787187 9.408596 + 2 0 2 0 -19.521622 -59.904212 -59.904212 100.286801 + 2 0 1 1 -0.062348 20.500355 20.500355 -41.063058 + 2 0 0 2 -20.806650 -27.434849 -27.434849 34.063048 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.290036 -1.500422 0.341335 -0.000764 0.000672 -0.006186 + 2 C 0.266743 -0.229004 0.280074 -0.003653 0.008821 -0.026506 + 3 H -2.884702 -2.140251 -1.541292 -0.002610 -0.001494 0.001572 + 4 H -3.747232 -0.209635 1.025029 0.002085 -0.001995 -0.002148 + 5 H -2.214525 -3.137997 1.573854 0.002233 0.005610 -0.003306 + 6 C 2.415738 -1.329491 0.942672 -0.002587 -0.001044 -0.018606 + 7 H 2.408604 -3.018828 2.054300 -0.004159 0.014961 0.001626 + 8 H 4.190885 -0.334181 0.709790 -0.002492 0.001717 -0.001725 + 9 H 0.356234 0.887796 -2.892189 0.018564 -0.061082 0.006614 + 10 C 0.344047 2.193016 -1.109957 -0.007934 0.016845 0.022712 + 11 H -1.108919 3.549718 -0.409976 0.001131 0.012571 0.026267 + 12 H 2.178365 3.149291 -1.004722 0.000186 0.004417 -0.000313 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.33255623541163 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 289.8 + Time prior to 1st pass: 289.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.861D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3639521830 -2.77D+02 2.95D-04 1.60D-04 290.4 + d= 0,ls=0.0,diis 2 -156.3639812391 -2.91D-05 6.57D-05 4.21D-06 290.7 + d= 0,ls=0.0,diis 3 -156.3639813529 -1.14D-07 2.97D-05 4.51D-06 291.0 + d= 0,ls=0.0,diis 4 -156.3639819019 -5.49D-07 7.94D-06 9.00D-08 291.3 + d= 0,ls=0.0,diis 5 -156.3639819076 -5.71D-09 3.26D-06 5.82D-08 291.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3639819154 -7.72D-09 4.27D-07 1.90D-10 291.9 + d= 0,ls=0.0,diis 7 -156.3639819154 -3.72D-11 1.02D-07 8.29D-12 292.2 + + + Total DFT energy = -156.363981915404 + One electron energy = -446.400978235233 + Coulomb energy = 194.480411858585 + Exchange-Corr. energy = -24.610250640042 + Nuclear repulsion energy = 120.166835101285 + + Numeric. integr. density = 32.000001355374 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009652D+01 + MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985235 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.093482D-01 + MO Center= 1.2D-01, -9.0D-02, 2.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333259 2 C s 45 0.252469 10 C s + 6 0.223510 1 C s 30 0.191738 6 C s + 11 0.170958 2 C s 10 -0.162951 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.923773D-01 + MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.513143 1 C s 45 -0.407270 10 C s + 1 -0.167185 1 C s 2 0.157792 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.782057D-01 + MO Center= 5.1D-01, -1.5D-01, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416171 6 C s 45 -0.344955 10 C s + 6 -0.211859 1 C s 26 0.174459 6 C s + 25 -0.166067 6 C s 12 0.153049 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.176632D-01 + MO Center= 4.3D-01, -2.4D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470534 2 C s 30 -0.273200 6 C s + 45 -0.209583 10 C s 6 -0.185435 1 C s + 27 -0.179470 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.517486D-01 + MO Center= 2.9D-01, -1.1D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.183856 6 C py 43 -0.178253 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.454308D-01 + MO Center= 2.8D-01, -1.6D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.197579 2 C px 42 0.188132 10 C px + 27 -0.170273 6 C px 4 -0.166662 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.395432D-01 + MO Center= -2.5D-01, 1.8D-01, -2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.239423 10 C pz 38 -0.168527 9 H s + 48 0.167690 10 C pz 4 0.163949 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.911878D-01 + MO Center= -9.0D-01, -1.3D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293551 1 C pz 9 0.233746 1 C pz + 19 -0.201849 3 H s 20 -0.185877 3 H s + 44 -0.167224 10 C pz 21 0.150475 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.699782D-01 + MO Center= -3.5D-01, -5.6D-01, 2.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.218004 1 C py 23 -0.200209 5 H s + 27 -0.193343 6 C px 24 -0.187533 5 H s + 8 0.178044 1 C py 3 -0.166226 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.550062D-01 + MO Center= 1.6D-01, 5.3D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271123 10 C px 12 -0.242335 2 C px + 46 0.226348 10 C px 3 0.197288 1 C px + 52 0.196069 12 H s 51 0.190572 12 H s + 27 0.161657 6 C px 7 0.152726 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.325046D-01 + MO Center= 3.5D-01, -1.5D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.265113 2 C py 43 -0.212131 10 C py + 44 0.193134 10 C pz 17 0.186767 2 C py + 35 0.175693 7 H s 28 -0.160163 6 C py + 47 -0.159672 10 C py 34 0.157995 7 H s + 3 -0.150686 1 C px 48 0.151048 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.393978D-01 + MO Center= 6.1D-01, -3.8D-01, 2.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.321665 6 C pz 29 0.294976 6 C pz + 18 0.289772 2 C pz 14 0.281030 2 C pz + 32 0.196540 6 C py 28 0.186028 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.946842D-02 + MO Center= 5.1D-01, -3.8D-01, 2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.558494 2 C pz 33 -0.541091 6 C pz + 20 0.343768 3 H s 32 -0.336872 6 C py + 14 0.332426 2 C pz 17 0.284264 2 C py + 29 -0.283792 6 C pz 39 0.269790 9 H s + 22 -0.217498 4 H s 50 -0.213772 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.165975D-01 + MO Center= -2.8D-01, 1.6D-01, -2.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.266306 10 C s 6 1.191187 1 C s + 39 -0.756967 9 H s 50 -0.667146 11 H s + 22 -0.655856 4 H s 20 -0.644524 3 H s + 30 0.600819 6 C s 52 -0.586650 12 H s + 24 -0.571727 5 H s 37 -0.487948 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.515987D-01 + MO Center= 1.0D-01, 1.7D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.890738 12 H s 24 0.870473 5 H s + 46 -0.793532 10 C px 39 -0.700298 9 H s + 50 -0.624114 11 H s 37 0.556676 8 H s + 8 0.464408 1 C py 30 -0.443407 6 C s + 31 -0.433842 6 C px 35 0.409405 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.691795D-01 + MO Center= 5.1D-01, -5.4D-01, 4.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.012411 7 H s 37 -0.921610 8 H s + 24 0.735625 5 H s 32 0.668404 6 C py + 8 0.653979 1 C py 52 -0.497106 12 H s + 22 -0.450810 4 H s 31 0.395391 6 C px + 50 0.394469 11 H s 46 0.388020 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.821142D-01 + MO Center= -8.0D-01, 8.9D-02, -2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.792412 1 C s 45 -1.430768 10 C s + 22 -1.052679 4 H s 20 -0.839790 3 H s + 39 0.788410 9 H s 52 0.741795 12 H s + 24 -0.594409 5 H s 50 0.525366 11 H s + 7 -0.404738 1 C px 48 0.274789 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.899675D-01 + MO Center= -3.0D-01, 1.7D-01, -3.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.995660 11 H s 39 0.909572 9 H s + 30 0.783505 6 C s 20 0.770781 3 H s + 48 0.726110 10 C pz 22 -0.643465 4 H s + 47 0.633199 10 C py 8 0.537140 1 C py + 37 -0.533425 8 H s 9 0.504227 1 C pz + + Vector 23 Occ=0.000000D+00 E= 1.992390D-01 + MO Center= 8.0D-01, -1.8D-01, 4.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.679387 6 C s 35 -1.002325 7 H s + 45 -1.005021 10 C s 37 -0.979027 8 H s + 52 0.765620 12 H s 6 -0.582458 1 C s + 50 0.581111 11 H s 22 0.502320 4 H s + 24 0.469187 5 H s 9 -0.439371 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.089295D-01 + MO Center= -9.8D-01, 9.6D-04, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.237263 3 H s 9 1.000415 1 C pz + 39 -0.897643 9 H s 22 -0.881991 4 H s + 50 0.858089 11 H s 48 -0.712056 10 C pz + 47 -0.416218 10 C py 15 0.374847 2 C s + 45 -0.321350 10 C s 24 -0.301295 5 H s + + Vector 25 Occ=0.000000D+00 E= 2.356076D-01 + MO Center= 1.7D-01, -2.7D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.107885 5 H s 52 -0.967964 12 H s + 35 -0.858646 7 H s 46 0.805792 10 C px + 8 0.671518 1 C py 37 0.674133 8 H s + 45 0.624140 10 C s 22 -0.619029 4 H s + 50 0.609007 11 H s 7 -0.520945 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.573975D-01 + MO Center= -2.6D-01, -4.0D-02, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.891189 2 C s 45 -1.108252 10 C s + 6 -1.077850 1 C s 47 1.008647 10 C py + 7 -0.983727 1 C px 30 -0.748567 6 C s + 16 -0.613293 2 C px 8 -0.584973 1 C py + 39 0.361891 9 H s 46 0.352175 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.453045D-01 + MO Center= 2.9D-01, -1.1D-01, 8.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.805566 2 C py 16 1.389412 2 C px + 45 -1.306916 10 C s 7 1.271645 1 C px + 32 -1.233617 6 C py 47 1.179117 10 C py + 6 1.150066 1 C s 37 1.147965 8 H s + 35 -1.108607 7 H s 18 -0.754462 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.360800D-01 + MO Center= 1.1D+00, -5.8D-01, 4.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.928550 6 C s 16 -2.577851 2 C px + 31 -2.457982 6 C px 15 -2.338319 2 C s + 17 1.332827 2 C py 18 -1.151907 2 C pz + 32 1.151097 6 C py 33 -1.004395 6 C pz + 8 -0.851151 1 C py 46 0.822992 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488970D-01 + MO Center= -4.4D-01, 1.3D-01, -1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.591067 1 C py 46 -0.593754 10 C px + 42 0.471070 10 C px 4 -0.463499 1 C py + 47 -0.382190 10 C py 9 -0.370560 1 C pz + 23 0.361941 5 H s 51 0.354128 12 H s + 15 -0.351012 2 C s 27 -0.277145 6 C px + + + center of mass + -------------- + x = 0.15983261 y = -0.23433898 z = 0.09667384 + + moments of inertia (a.u.) + ------------------ + 207.983222901913 -23.430180882556 -21.395099275293 + -23.430180882556 245.513443647408 72.987732962335 + -21.395099275293 72.987732962335 339.828246194294 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.164652 -2.097321 -2.097321 4.029990 + 1 0 1 0 0.055548 3.589792 3.589792 -7.124036 + 1 0 0 1 -0.084757 -1.266609 -1.266609 2.448460 + + 2 2 0 0 -19.185702 -71.035889 -71.035889 122.886075 + 2 1 1 0 0.444399 -7.283380 -7.283380 15.011158 + 2 1 0 1 0.027394 -6.499555 -6.499555 13.026504 + 2 0 2 0 -19.497653 -60.164283 -60.164283 100.830913 + 2 0 1 1 -0.438981 22.888126 22.888126 -46.215234 + 2 0 0 2 -20.474787 -30.246242 -30.246242 40.017697 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256919 -1.553767 0.345834 -0.000408 0.000175 -0.003106 + 2 C 0.301448 -0.279977 0.237847 -0.001992 0.003546 -0.011450 + 3 H -2.913446 -2.092263 -1.548608 -0.001566 -0.000949 0.000908 + 4 H -3.677265 -0.276819 1.139428 0.001436 -0.001143 -0.001308 + 5 H -2.171452 -3.253443 1.504405 0.000968 0.002929 -0.001676 + 6 C 2.410654 -1.315244 1.113751 -0.001789 -0.000252 -0.009728 + 7 H 2.374475 -3.040161 2.194089 -0.002484 0.007799 0.000483 + 8 H 4.208724 -0.352018 0.924277 -0.001671 0.000810 -0.001115 + 9 H 0.054780 1.338775 -3.103104 0.009589 -0.026835 0.006601 + 10 C 0.367775 2.148178 -1.201523 -0.003519 0.007143 0.008160 + 11 H -1.016548 3.518021 -0.459480 0.002193 0.005158 0.013154 + 12 H 2.232977 3.038730 -1.177996 -0.000757 0.001619 -0.000923 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36398191540411 + neb: sum0,sum0_old= 1.8524275354174311E-002 2.3645957845693122E-002 1 T 0.10000000000000002 + + neb: Path Energy # 7 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36402496108167 + neb: 3 -156.33279020625747 + neb: 4 -156.26773695278592 + neb: 5 -156.20147279488640 + neb: 6 -156.20119310666840 + neb: 7 -156.26721747907584 + neb: 8 -156.33255623541163 + neb: 9 -156.36398191540411 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36402496108167 +C -1.285766 -0.659826 0.133178 +C 0.011695 0.114632 0.046467 +H -1.465590 -1.241955 -0.780979 +H -2.127213 0.017118 0.276738 +H -1.258389 -1.369987 0.965544 +C 1.242297 -0.724252 -0.072898 +H 1.326034 -1.443030 0.759257 +H 2.158580 -0.127702 -0.102434 +H 1.050831 -1.112474 -1.090515 +C 0.075461 1.436174 -0.054404 +H -0.803227 2.049571 0.055777 +H 1.030413 1.939881 -0.152178 + 12 + energy= -156.33279020625747 +C -1.272265 -0.686655 0.147700 +C 0.017795 0.098241 0.081985 +H -1.478684 -1.217320 -0.791397 +H -2.099584 -0.011223 0.340732 +H -1.235798 -1.440066 0.937115 +C 1.242639 -0.723512 -0.017694 +H 1.305860 -1.478593 0.800391 +H 2.167435 -0.136052 0.009958 +H 0.921836 -0.836578 -1.135122 +C 0.092710 1.402667 -0.137129 +H -0.766836 2.027265 -0.008771 +H 1.060019 1.879978 -0.244215 + 12 + energy= -156.26773695278592 +C -1.259699 -0.712855 0.154572 +C 0.034595 0.068999 0.077042 +H -1.494489 -1.198022 -0.798730 +H -2.071117 -0.035590 0.395038 +H -1.215371 -1.497569 0.910962 +C 1.258594 -0.727153 0.071439 +H 1.294284 -1.510880 0.867032 +H 2.182210 -0.144131 0.106899 +H 0.765992 -0.564529 -1.198300 +C 0.108095 1.368223 -0.221344 +H -0.732996 2.002782 -0.059292 +H 1.085028 1.828877 -0.321766 + 12 + energy= -156.20147279488640 +C -1.249778 -0.734816 0.155152 +C 0.071911 0.011250 0.029691 +H -1.508777 -1.186253 -0.802423 +H -2.047324 -0.051087 0.430511 +H -1.201635 -1.535149 0.893025 +C 1.287474 -0.738482 0.198221 +H 1.290935 -1.539286 0.936289 +H 2.197715 -0.152204 0.172856 +H 0.594919 -0.312649 -1.260968 +C 0.122200 1.341784 -0.306256 +H -0.705940 1.979828 -0.090841 +H 1.103427 1.795217 -0.371705 + 12 + energy= -156.20119310666840 +C -1.239668 -0.752771 0.160610 +C 0.114021 -0.063571 0.051568 +H -1.515433 -1.174478 -0.805786 +H -2.029638 -0.062385 0.454886 +H -1.196440 -1.564343 0.880964 +C 1.286940 -0.727011 0.318580 +H 1.290315 -1.563329 0.981748 +H 2.204645 -0.161146 0.217515 +H 0.456221 -0.066253 -1.335263 +C 0.142368 1.295787 -0.416049 +H -0.675680 1.950737 -0.120312 +H 1.117475 1.766914 -0.404908 + 12 + energy= -156.26721747907584 +C -1.227467 -0.770089 0.172101 +C 0.128248 -0.097572 0.126946 +H -1.517901 -1.156498 -0.810592 +H -2.011476 -0.081536 0.489966 +H -1.188663 -1.604736 0.862607 +C 1.279678 -0.712890 0.407192 +H 1.286027 -1.581384 1.025121 +H 2.209345 -0.168607 0.279951 +H 0.334537 0.203395 -1.430711 +C 0.166294 1.213388 -0.514793 +H -0.634677 1.911646 -0.169434 +H 1.131182 1.723034 -0.454801 + 12 + energy= -156.33255623541163 +C -1.211834 -0.793989 0.180627 +C 0.141154 -0.121183 0.148209 +H -1.526518 -1.132572 -0.815616 +H -1.982949 -0.110934 0.542422 +H -1.171876 -1.660556 0.832847 +C 1.278353 -0.703536 0.498841 +H 1.274578 -1.597494 1.087088 +H 2.217720 -0.176841 0.375604 +H 0.188511 0.469801 -1.530480 +C 0.182062 1.160494 -0.587363 +H -0.586814 1.878429 -0.216950 +H 1.152741 1.666532 -0.531676 + 12 + energy= -156.36398191540411 +C -1.194309 -0.822218 0.183007 +C 0.159519 -0.148157 0.125863 +H -1.541729 -1.107177 -0.819488 +H -1.945924 -0.146486 0.602959 +H -1.149083 -1.721647 0.796097 +C 1.275663 -0.695997 0.589371 +H 1.256517 -1.608783 1.161061 +H 2.227160 -0.186280 0.489106 +H 0.028988 0.708449 -1.642091 +C 0.194618 1.136766 -0.635818 +H -0.537934 1.861656 -0.243146 +H 1.181640 1.608026 -0.623369 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 171 2.9619927870665932E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 7 -156.300981 -156.201473 -156.373243 -156.201193 0.29620 0.00378 0.00368 0.29651 4338.2 + + + neb: iteration # 8 8 + neb: using fixed point + neb: ||,= 0.13370262007390324 0.17826461016315845 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 292.9 + Time prior to 1st pass: 292.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215556 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3647354616 -2.76D+02 2.85D-04 1.43D-04 293.7 + d= 0,ls=0.0,diis 2 -156.3647619317 -2.65D-05 6.09D-05 3.28D-06 294.0 + d= 0,ls=0.0,diis 3 -156.3647620559 -1.24D-07 2.64D-05 3.45D-06 294.3 + d= 0,ls=0.0,diis 4 -156.3647624792 -4.23D-07 6.60D-06 5.56D-08 294.6 + d= 0,ls=0.0,diis 5 -156.3647624819 -2.71D-09 2.84D-06 4.29D-08 294.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3647624876 -5.73D-09 4.01D-07 1.73D-10 295.2 + d= 0,ls=0.0,diis 7 -156.3647624877 -3.21D-11 9.83D-08 5.99D-12 295.5 + + + Total DFT energy = -156.364762487663 + One electron energy = -446.339682257500 + Coulomb energy = 194.449694569398 + Exchange-Corr. energy = -24.609878682622 + Nuclear repulsion energy = 120.135103883062 + + Numeric. integr. density = 32.000000843418 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009682D+01 + MO Center= 7.5D-02, 1.4D+00, -5.3D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985225 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.090389D-01 + MO Center= 5.9D-02, 2.4D-02, -1.9D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333122 2 C s 30 0.251641 6 C s + 6 0.224102 1 C s 45 0.192428 10 C s + 11 0.170943 2 C s 10 -0.162879 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.921519D-01 + MO Center= -3.1D-01, -5.9D-01, 4.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.513222 1 C s 30 -0.406449 6 C s + 1 -0.167263 1 C s 2 0.157895 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783429D-01 + MO Center= 2.1D-01, 4.0D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415802 10 C s 30 -0.347380 6 C s + 6 -0.210805 1 C s 13 0.200572 2 C py + 41 0.174089 10 C s 40 -0.165708 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.175917D-01 + MO Center= 6.4D-02, 4.0D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470884 2 C s 45 -0.274214 10 C s + 30 -0.207788 6 C s 43 -0.208118 10 C py + 6 -0.185812 1 C s 3 0.151727 1 C px + 27 -0.150722 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.516497D-01 + MO Center= 8.4D-02, 2.7D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.253904 10 C px 12 0.187930 2 C px + 4 -0.163498 1 C py 46 0.161021 10 C px + 28 0.150038 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.452066D-01 + MO Center= 7.7D-02, 1.9D-01, -5.1D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228939 2 C py 43 -0.227978 10 C py + 27 0.197854 6 C px 3 -0.181221 1 C px + 17 0.158940 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.394022D-01 + MO Center= 1.5D-01, -5.6D-01, -3.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.259644 6 C pz 5 0.190688 1 C pz + 33 0.188249 6 C pz 38 -0.170019 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.907490D-01 + MO Center= -4.6D-01, -9.1D-01, -2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.314121 1 C pz 9 0.249839 1 C pz + 29 -0.226312 6 C pz 19 -0.201693 3 H s + 20 -0.186068 3 H s 33 -0.185909 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.701435D-01 + MO Center= -6.4D-01, -4.3D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.285245 1 C py 8 0.226538 1 C py + 21 0.198519 4 H s 22 0.185687 4 H s + 42 0.185146 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.555326D-01 + MO Center= 6.6D-01, -3.4D-01, -2.9D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.263528 6 C py 13 -0.230448 2 C py + 32 0.215540 6 C py 43 0.202326 10 C py + 37 0.196055 8 H s 36 0.191318 8 H s + 3 0.164550 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.324829D-01 + MO Center= 1.0D-01, 2.6D-01, -6.9D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.284812 2 C px 3 -0.209041 1 C px + 27 -0.205618 6 C px 16 0.200983 2 C px + 28 0.188190 6 C py 42 -0.185009 10 C px + 50 0.174654 11 H s 7 -0.171287 1 C px + 46 -0.157237 10 C px 31 -0.156311 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.397377D-01 + MO Center= 3.9D-02, 6.3D-01, -3.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376181 10 C pz 44 0.348273 10 C pz + 18 0.315170 2 C pz 14 0.308170 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.915326D-02 + MO Center= -1.0D-02, 5.5D-01, -3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639882 10 C pz 18 0.634898 2 C pz + 14 0.378161 2 C pz 20 0.347738 3 H s + 44 -0.336115 10 C pz 39 0.272840 9 H s + 24 -0.213641 5 H s 35 -0.209606 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.168903D-01 + MO Center= 9.4D-02, -5.1D-01, -5.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.256359 6 C s 6 1.202826 1 C s + 39 -0.735197 9 H s 24 -0.660678 5 H s + 35 -0.663416 7 H s 20 -0.642008 3 H s + 45 0.609233 10 C s 37 -0.596773 8 H s + 22 -0.585052 4 H s 52 -0.497934 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.522734D-01 + MO Center= 3.0D-01, -2.0D-01, -7.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.885555 8 H s 22 0.854758 4 H s + 32 -0.727526 6 C py 39 -0.687757 9 H s + 35 -0.647327 7 H s 8 -0.635657 1 C py + 52 0.558603 12 H s 47 -0.480240 10 C py + 31 -0.443179 6 C px 45 -0.442898 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.691145D-01 + MO Center= -2.0D-01, 7.1D-01, 9.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.011984 11 H s 52 -0.925342 12 H s + 46 0.843680 10 C px 22 0.740025 4 H s + 7 0.677924 1 C px 37 -0.490745 8 H s + 31 0.482198 6 C px 24 -0.451565 5 H s + 35 0.381208 7 H s 6 0.343561 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.823413D-01 + MO Center= -2.2D-01, -9.2D-01, 2.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.795992 1 C s 30 -1.453806 6 C s + 24 -1.016105 5 H s 20 -0.847501 3 H s + 39 0.783680 9 H s 37 0.732000 8 H s + 22 -0.620373 4 H s 35 0.571487 7 H s + 8 -0.322335 1 C py 16 0.266448 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.899607D-01 + MO Center= 9.4D-02, -5.2D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.970727 6 C pz 35 -0.932320 7 H s + 39 0.917804 9 H s 45 0.833374 10 C s + 20 0.767883 3 H s 9 0.728612 1 C pz + 24 -0.661293 5 H s 52 -0.550814 12 H s + 50 -0.511421 11 H s 18 -0.474284 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.994040D-01 + MO Center= 2.5D-01, 6.9D-01, 1.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.647675 10 C s 30 -0.984091 6 C s + 50 -0.983748 11 H s 52 -0.953702 12 H s + 37 0.759259 8 H s 35 0.600869 7 H s + 6 -0.575883 1 C s 24 0.527760 5 H s + 9 -0.489231 1 C pz 33 -0.473189 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.088129D-01 + MO Center= -3.0D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.207478 3 H s 9 1.038032 1 C pz + 39 -0.929049 9 H s 24 -0.878051 5 H s + 35 0.877863 7 H s 33 -0.854358 6 C pz + 15 0.370231 2 C s 30 -0.303329 6 C s + 22 -0.286376 4 H s 5 0.268291 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.355999D-01 + MO Center= -1.1D-01, 2.5D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.105024 4 H s 37 -0.971592 8 H s + 8 -0.869800 1 C py 50 -0.855833 11 H s + 32 0.847915 6 C py 52 0.673499 12 H s + 46 -0.629753 10 C px 30 0.622572 6 C s + 24 -0.614619 5 H s 35 0.606381 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.572579D-01 + MO Center= -7.9D-02, -3.6D-01, -6.7D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.884987 2 C s 30 -1.104750 6 C s + 6 -1.081341 1 C s 31 1.085550 6 C px + 7 -0.997670 1 C px 45 -0.746574 10 C s + 17 -0.697082 2 C py 8 -0.555110 1 C py + 47 0.371531 10 C py 39 0.368146 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.450887D-01 + MO Center= 1.2D-01, 1.9D-01, -5.7D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.382317 2 C px 46 -1.498433 10 C px + 30 -1.287850 6 C s 52 1.151778 12 H s + 6 1.145702 1 C s 50 -1.107610 11 H s + 7 0.975391 1 C px 31 0.976120 6 C px + 32 -0.959819 6 C py 8 0.901386 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.352342D-01 + MO Center= 7.5D-02, 1.2D+00, -4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.112265 2 C py 45 -2.931630 10 C s + 47 2.873781 10 C py 15 2.338455 2 C s + 31 -0.918016 6 C px 7 0.840065 1 C px + 37 0.657649 8 H s 22 0.605583 4 H s + 8 -0.450632 1 C py 6 0.444960 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.492827D-01 + MO Center= -2.3D-02, -6.1D-01, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.639782 6 C px 8 0.503774 1 C py + 7 -0.491494 1 C px 27 -0.471001 6 C px + 3 0.435617 1 C px 21 -0.361438 4 H s + 36 -0.355076 8 H s 15 0.345827 2 C s + 43 0.318977 10 C py 4 -0.309152 1 C py + + + center of mass + -------------- + x = 0.01356306 y = 0.02602340 z = 0.02138845 + + moments of inertia (a.u.) + ------------------ + 196.836000888841 -4.374993481715 16.020722358194 + -4.374993481715 213.581389911693 6.033344629694 + 16.020722358194 6.033344629694 383.407061371240 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.026199 -0.163074 -0.163074 0.299949 + 1 0 1 0 -0.191106 0.146696 0.146696 -0.484498 + 1 0 0 1 -0.015935 -0.272266 -0.272266 0.528597 + + 2 2 0 0 -18.910617 -74.971106 -74.971106 131.031594 + 2 1 1 0 0.199377 -1.435804 -1.435804 3.070986 + 2 1 0 1 -0.070284 5.055227 5.055227 -10.180737 + 2 0 2 0 -19.487749 -68.646422 -68.646422 117.805095 + 2 0 1 1 -0.145283 1.794405 1.794405 -3.734092 + 2 0 0 2 -20.664057 -16.735045 -16.735045 12.806033 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430085 -1.247150 0.255475 0.000932 -0.001698 -0.002426 + 2 C 0.019181 0.221651 0.098055 0.003408 -0.006332 -0.006074 + 3 H -2.768307 -2.344164 -1.477008 -0.002074 -0.000961 0.000186 + 4 H -4.021269 0.031217 0.528348 0.003326 -0.000869 -0.000530 + 5 H -2.376481 -2.595261 1.824421 0.000295 0.000716 -0.001756 + 6 C 2.345586 -1.365679 -0.141412 0.001559 -0.002378 0.008148 + 7 H 2.501818 -2.734532 1.422580 0.002081 0.004866 0.012658 + 8 H 4.078569 -0.240135 -0.185212 0.001053 -0.001725 0.000255 + 9 H 1.994495 -2.105090 -2.057520 -0.016670 0.021122 -0.006250 + 10 C 0.142267 2.718276 -0.100182 0.001401 -0.005159 -0.007922 + 11 H -1.520167 3.877156 0.095841 0.004390 -0.005217 0.004037 + 12 H 1.949595 3.663723 -0.294466 0.000298 -0.002364 -0.000328 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36476248766260 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 296.1 + Time prior to 1st pass: 296.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.936D+05 #integrals = 8.836D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3351781632 -2.77D+02 5.86D-04 6.30D-04 296.9 + d= 0,ls=0.0,diis 2 -156.3353023925 -1.24D-04 1.85D-04 3.76D-05 297.2 + d= 0,ls=0.0,diis 3 -156.3353033181 -9.26D-07 8.35D-05 3.57D-05 297.5 + d= 0,ls=0.0,diis 4 -156.3353077870 -4.47D-06 9.32D-06 1.83D-07 297.8 + d= 0,ls=0.0,diis 5 -156.3353078088 -2.18D-08 4.39D-06 5.08D-08 298.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3353078145 -5.63D-09 1.68D-06 1.05D-08 298.4 + d= 0,ls=0.0,diis 7 -156.3353078159 -1.45D-09 3.22D-07 6.73D-11 298.7 + + + Total DFT energy = -156.335307815927 + One electron energy = -447.546032201863 + Coulomb energy = 195.043876091379 + Exchange-Corr. energy = -24.602944619355 + Nuclear repulsion energy = 120.769792913911 + + Numeric. integr. density = 31.999972114035 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009158D+01 + MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985369 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.179208D-01 + MO Center= 1.1D-01, -1.1D-02, -1.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.349861 2 C s 30 0.254846 6 C s + 6 0.205309 1 C s 45 0.176079 10 C s + 11 0.168085 2 C s 10 -0.164526 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.949615D-01 + MO Center= -5.4D-01, -5.5D-01, 8.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.547928 1 C s 30 -0.338438 6 C s + 1 -0.178637 1 C s 2 0.168729 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.759189D-01 + MO Center= 3.4D-01, 4.2D-01, -3.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.417081 10 C s 30 0.383900 6 C s + 13 -0.202476 2 C py 41 -0.173145 10 C s + 40 0.166002 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.172403D-01 + MO Center= 1.9D-01, 2.4D-01, 3.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.472958 2 C s 45 -0.264994 10 C s + 30 -0.239766 6 C s 43 -0.190403 10 C py + 6 -0.185716 1 C s 27 -0.165458 6 C px + 3 0.150768 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.619695D-01 + MO Center= 3.2D-01, -2.9D-01, 4.1D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.212985 6 C pz 42 -0.169930 10 C px + 34 0.162948 7 H s 33 0.160847 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.458967D-01 + MO Center= 1.4D-02, 2.4D-01, 4.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.236494 10 C py 13 0.229654 2 C py + 27 0.186247 6 C px 3 -0.184838 1 C px + 17 0.170075 2 C py 45 -0.168573 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.366989D-01 + MO Center= -9.8D-02, 5.6D-02, -2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.218290 10 C px 5 0.168671 1 C pz + 29 0.167336 6 C pz + + Vector 12 Occ=2.000000D+00 E=-3.935816D-01 + MO Center= -6.2D-01, -7.7D-01, -6.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.308856 1 C pz 9 0.246483 1 C pz + 19 -0.215164 3 H s 20 -0.199508 3 H s + 29 -0.192642 6 C pz 33 -0.165599 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.719196D-01 + MO Center= -5.5D-01, -7.5D-03, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.281376 1 C py 8 0.223102 1 C py + 42 0.199691 10 C px 21 0.179398 4 H s + 23 -0.168342 5 H s 24 -0.165982 5 H s + 22 0.164224 4 H s 51 0.154547 12 H s + 52 0.154155 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.504878D-01 + MO Center= 4.8D-01, -3.3D-01, 7.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.238348 1 C px 37 0.215953 8 H s + 36 0.196379 8 H s 27 0.191592 6 C px + 28 0.188638 6 C py 7 0.182435 1 C px + 13 -0.174172 2 C py 12 -0.172981 2 C px + 31 0.155995 6 C px 32 0.156469 6 C py + + Vector 15 Occ=2.000000D+00 E=-3.254110D-01 + MO Center= 3.4D-01, 3.9D-02, -2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.259785 6 C py 12 0.242718 2 C px + 32 0.206204 6 C py 16 0.183487 2 C px + 50 0.170091 11 H s 27 -0.150766 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.311072D-01 + MO Center= 1.1D-01, 6.0D-01, -1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374877 10 C pz 44 0.344841 10 C pz + 18 0.311526 2 C pz 14 0.288868 2 C pz + 39 0.160014 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.823751D-02 + MO Center= -3.7D-02, 5.0D-01, -8.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.655450 2 C pz 48 -0.622180 10 C pz + 20 0.418514 3 H s 14 0.378297 2 C pz + 39 0.324040 9 H s 44 -0.319471 10 C pz + 24 -0.155683 5 H s 6 -0.153633 1 C s + 9 0.150883 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.016479D-01 + MO Center= 5.4D-01, -8.3D-01, -2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.261823 6 C s 39 -0.997846 9 H s + 6 0.835323 1 C s 35 -0.738156 7 H s + 24 -0.568171 5 H s 20 -0.501566 3 H s + 45 0.417250 10 C s 32 -0.409919 6 C py + 37 -0.328743 8 H s 52 -0.326345 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.421035D-01 + MO Center= 2.4D-01, 1.5D-01, -3.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.983069 4 H s 37 -0.956863 8 H s + 6 0.942850 1 C s 52 -0.676297 12 H s + 45 0.565664 10 C s 32 0.551940 6 C py + 39 0.553905 9 H s 31 0.521758 6 C px + 47 0.503502 10 C py 50 -0.433393 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.696644D-01 + MO Center= -1.2D-01, 6.5D-01, 7.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.012209 11 H s 52 -0.873121 12 H s + 22 0.837253 4 H s 46 0.824693 10 C px + 7 0.727616 1 C px 37 -0.575684 8 H s + 35 0.492286 7 H s 31 0.441774 6 C px + 33 -0.374229 6 C pz 16 0.283029 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.754147D-01 + MO Center= -2.6D-01, -1.1D+00, 2.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.424620 5 H s 6 -1.171952 1 C s + 39 -0.917240 9 H s 30 0.835651 6 C s + 8 0.679394 1 C py 33 -0.677773 6 C pz + 37 -0.600804 8 H s 9 -0.410214 1 C pz + 35 0.410263 7 H s 20 0.394064 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.827182D-01 + MO Center= -1.2D-01, -6.6D-01, -7.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.411767 1 C s 20 -1.129141 3 H s + 35 1.104308 7 H s 33 -0.737328 6 C pz + 30 -0.687223 6 C s 45 -0.614884 10 C s + 22 -0.560770 4 H s 52 0.536167 12 H s + 9 -0.498722 1 C pz 18 0.375554 2 C pz + + Vector 23 Occ=0.000000D+00 E= 2.018560D-01 + MO Center= 6.3D-01, 8.4D-01, 8.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.701729 10 C s 30 -1.271834 6 C s + 50 -1.034571 11 H s 52 -1.023609 12 H s + 37 0.922472 8 H s 35 0.645393 7 H s + 17 -0.472856 2 C py 6 -0.460178 1 C s + 33 -0.444989 6 C pz 47 0.385993 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.103066D-01 + MO Center= -7.6D-01, -9.3D-01, -1.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340716 3 H s 9 1.161062 1 C pz + 24 -0.849369 5 H s 22 -0.663088 4 H s + 35 0.665292 7 H s 39 -0.634872 9 H s + 33 -0.561781 6 C pz 15 0.513207 2 C s + 30 -0.485729 6 C s 45 -0.365881 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.370768D-01 + MO Center= -2.1D-01, 2.5D-01, 1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.067049 4 H s 50 -0.971554 11 H s + 8 -0.863729 1 C py 37 -0.845195 8 H s + 32 0.813381 6 C py 24 -0.723375 5 H s + 35 0.694093 7 H s 30 0.677882 6 C s + 46 -0.652934 10 C px 52 0.635848 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.612036D-01 + MO Center= -2.0D-01, -3.7D-01, 5.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.898719 2 C s 6 -1.156951 1 C s + 31 1.084616 6 C px 7 -1.027937 1 C px + 30 -1.024962 6 C s 45 -0.724807 10 C s + 17 -0.719049 2 C py 8 -0.627059 1 C py + 47 0.357701 10 C py 37 -0.336201 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.436169D-01 + MO Center= 2.4D-01, 1.9D-01, -3.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.375526 2 C px 46 -1.480938 10 C px + 30 -1.425725 6 C s 52 1.176861 12 H s + 6 1.126040 1 C s 50 -1.075102 11 H s + 31 1.056116 6 C px 32 -0.938114 6 C py + 7 0.926039 1 C px 8 0.861755 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.262422D-01 + MO Center= 1.0D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.070835 2 C py 45 -2.961228 10 C s + 47 2.784196 10 C py 15 2.329530 2 C s + 31 -0.902851 6 C px 7 0.816387 1 C px + 37 0.647334 8 H s 22 0.543076 4 H s + 48 -0.477512 10 C pz 6 0.459055 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.492544D-01 + MO Center= -4.6D-02, -6.6D-01, 6.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.690266 6 C px 8 0.572396 1 C py + 27 -0.485230 6 C px 7 -0.448890 1 C px + 3 0.427179 1 C px 15 0.368084 2 C s + 21 -0.362352 4 H s 36 -0.334558 8 H s + 4 -0.319854 1 C py 43 0.301779 10 C py + + + center of mass + -------------- + x = 0.02669653 y = -0.00116096 z = 0.03026348 + + moments of inertia (a.u.) + ------------------ + 193.566417325493 -8.438335132506 13.370828858931 + -8.438335132506 212.304016307710 15.630801547945 + 13.370828858931 15.630801547945 375.883064595219 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.052422 -0.343645 -0.343645 0.634868 + 1 0 1 0 -0.193246 0.492242 0.492242 -1.177730 + 1 0 0 1 0.001304 -0.376808 -0.376808 0.754920 + + 2 2 0 0 -19.015394 -73.986897 -73.986897 128.958400 + 2 1 1 0 0.392007 -2.830797 -2.830797 6.053600 + 2 1 0 1 0.124675 4.231076 4.231076 -8.337478 + 2 0 2 0 -19.924450 -67.124123 -67.124123 114.323796 + 2 0 1 1 -0.404177 4.714632 4.714632 -9.833442 + 2 0 0 2 -20.570425 -17.221510 -17.221510 13.872595 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.404927 -1.298599 0.285395 0.001996 -0.003575 -0.004738 + 2 C 0.027956 0.194814 0.171538 0.008979 -0.014606 -0.015618 + 3 H -2.793491 -2.295392 -1.497387 -0.003406 -0.001590 0.000379 + 4 H -3.969580 -0.023884 0.654738 0.006705 -0.001426 -0.001134 + 5 H -2.331685 -2.732928 1.769340 0.000206 0.000899 -0.002841 + 6 C 2.346063 -1.364243 -0.042822 0.003606 -0.004597 0.021778 + 7 H 2.460850 -2.805478 1.492552 0.004241 0.006291 0.028017 + 8 H 4.094638 -0.256471 0.034064 0.003599 -0.001901 0.001983 + 9 H 1.756204 -1.578322 -2.131407 -0.038198 0.042807 -0.020129 + 10 C 0.174841 2.656479 -0.256910 0.002641 -0.009337 -0.015814 + 11 H -1.452939 3.836656 -0.034864 0.008647 -0.009209 0.008431 + 12 H 2.007272 3.547381 -0.475318 0.000984 -0.003756 -0.000315 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.33530781592742 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 299.3 + Time prior to 1st pass: 299.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.951D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + Grid integrated density: 32.000033023460 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2707414640 -2.77D+02 6.77D-04 6.98D-04 300.0 + Grid integrated density: 32.000033030900 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2708965431 -1.55D-04 1.78D-04 2.39D-05 300.3 + Grid integrated density: 32.000033028710 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2708970791 -5.36D-07 8.50D-05 2.71D-05 300.6 + Grid integrated density: 32.000033032106 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2709005244 -3.45D-06 1.81D-05 5.24D-07 300.9 + Grid integrated density: 32.000033032689 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2709006066 -8.22D-08 3.72D-06 2.33D-08 301.2 + Grid integrated density: 32.000033032601 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2709006103 -3.68D-09 9.75D-07 3.66D-09 301.5 + Grid integrated density: 32.000033032748 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2709006107 -3.87D-10 1.02D-06 4.96D-10 301.8 + + + Total DFT energy = -156.270900610654 + One electron energy = -447.567602063912 + Coulomb energy = 195.010060209053 + Exchange-Corr. energy = -24.557238147414 + Nuclear repulsion energy = 120.843879391620 + + Numeric. integr. density = 32.000033032748 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008460D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985484 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.285706D-01 + MO Center= 1.5D-01, -4.2D-02, -2.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.391938 2 C s 30 0.230954 6 C s + 6 0.189539 1 C s 10 -0.168973 2 C s + 11 0.165913 2 C s 45 0.152791 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.986066D-01 + MO Center= -6.6D-01, -5.3D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562077 1 C s 30 -0.275539 6 C s + 1 -0.184213 1 C s 2 0.174391 1 C s + 12 -0.152006 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.702611D-01 + MO Center= 4.1D-01, 4.1D-01, -1.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.414768 10 C s 30 0.396463 6 C s + 13 -0.203923 2 C py 41 -0.169782 10 C s + 40 0.164177 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.238201D-01 + MO Center= 4.1D-01, 3.5D-02, 7.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467179 2 C s 30 -0.285883 6 C s + 45 -0.266513 10 C s 6 -0.178484 1 C s + 27 -0.178698 6 C px 43 -0.158166 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.703378D-01 + MO Center= 1.2D-01, -2.4D-01, -5.2D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.173247 6 C pz 42 0.172063 10 C px + 12 0.165905 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.477666D-01 + MO Center= 2.9D-02, 1.8D-01, 6.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222529 10 C py 13 0.215618 2 C py + 27 0.193954 6 C px 45 -0.193082 10 C s + 17 0.171424 2 C py 3 -0.159528 1 C px + 4 0.153086 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.286805D-01 + MO Center= -4.6D-01, -1.3D-01, 1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.255840 1 C pz 9 0.196586 1 C pz + 42 0.176585 10 C px 23 0.158903 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.889577D-01 + MO Center= -4.3D-01, -3.2D-01, -8.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.219173 1 C pz 19 -0.180652 3 H s + 9 0.178185 1 C pz 29 -0.178256 6 C pz + 43 0.178631 10 C py 20 -0.168603 3 H s + 4 0.160460 1 C py 33 -0.159557 6 C pz + 13 -0.152821 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.728347D-01 + MO Center= -3.0D-01, -2.2D-02, 1.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.241821 1 C py 42 0.216269 10 C px + 8 0.193634 1 C py 23 -0.170808 5 H s + 24 -0.164629 5 H s 21 0.162392 4 H s + 51 0.154491 12 H s 46 0.150271 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.521608D-01 + MO Center= 2.6D-01, -1.4D-01, 7.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.253930 1 C px 12 -0.204873 2 C px + 7 0.197665 1 C px 37 0.195625 8 H s + 27 0.191851 6 C px 36 0.170603 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.270838D-01 + MO Center= 3.4D-01, -1.5D-01, -4.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.252302 6 C py 12 0.198508 2 C px + 32 0.197316 6 C py 39 -0.188069 9 H s + 14 0.168064 2 C pz 16 0.152396 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.037323D-01 + MO Center= 3.4D-01, 4.6D-01, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.389673 10 C pz 44 0.339382 10 C pz + 18 0.275653 2 C pz 33 -0.234796 6 C pz + 14 0.224645 2 C pz 39 0.215946 9 H s + 29 -0.190118 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.406509D-02 + MO Center= 6.0D-02, 1.9D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.723587 9 H s 18 0.663986 2 C pz + 48 -0.509610 10 C pz 20 0.485349 3 H s + 14 0.360972 2 C pz 44 -0.247362 10 C pz + 6 -0.242331 1 C s 9 0.160645 1 C pz + 30 -0.160412 6 C s + + Vector 18 Occ=0.000000D+00 E= 4.054964D-02 + MO Center= 8.0D-01, -5.0D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.874543 6 C s 39 -0.868605 9 H s + 33 -0.462160 6 C pz 35 -0.458855 7 H s + 32 -0.303760 6 C py 48 -0.294164 10 C pz + 45 0.267400 10 C s 24 -0.233418 5 H s + 29 -0.228642 6 C pz 18 0.212450 2 C pz + + Vector 19 Occ=0.000000D+00 E= 1.334273D-01 + MO Center= -1.0D-01, 3.9D-02, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.395918 1 C s 22 -0.913182 4 H s + 37 -0.863753 8 H s 52 -0.703886 12 H s + 24 -0.657961 5 H s 45 0.615688 10 C s + 30 0.545760 6 C s 31 0.518005 6 C px + 47 0.497452 10 C py 20 -0.468596 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.616485D-01 + MO Center= 5.2D-01, -8.8D-01, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.171452 7 H s 24 0.915889 5 H s + 37 -0.783607 8 H s 33 -0.724368 6 C pz + 32 0.704738 6 C py 8 0.668935 1 C py + 39 -0.476358 9 H s 22 -0.335604 4 H s + 9 -0.311812 1 C pz 52 -0.309241 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.695616D-01 + MO Center= -6.8D-01, 3.5D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.020645 4 H s 50 0.900866 11 H s + 52 -0.814061 12 H s 7 0.805692 1 C px + 24 -0.794826 5 H s 46 0.741662 10 C px + 8 -0.463577 1 C py 31 0.344104 6 C px + 16 0.289483 2 C px 37 -0.264283 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.801772D-01 + MO Center= -1.8D-01, -7.6D-01, 3.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.700390 1 C s 20 -1.114785 3 H s + 30 -1.012831 6 C s 35 0.898505 7 H s + 24 -0.726888 5 H s 37 0.647116 8 H s + 33 -0.481520 6 C pz 45 -0.463255 10 C s + 22 -0.458564 4 H s 52 0.451223 12 H s + + Vector 23 Occ=0.000000D+00 E= 2.015039D-01 + MO Center= 6.4D-01, 4.4D-01, 2.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.486903 6 C s 45 -1.414307 10 C s + 37 -0.960649 8 H s 50 0.926756 11 H s + 52 0.912492 12 H s 35 -0.715609 7 H s + 20 -0.608932 3 H s 15 -0.579832 2 C s + 17 0.472742 2 C py 47 -0.448793 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.090603D-01 + MO Center= -1.0D+00, -3.1D-01, -1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.277628 3 H s 9 1.161886 1 C pz + 45 -1.138384 10 C s 24 -0.825511 5 H s + 22 -0.818238 4 H s 50 0.621283 11 H s + 52 0.586178 12 H s 15 0.435331 2 C s + 18 -0.412765 2 C pz 39 -0.323104 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.416002D-01 + MO Center= -9.1D-02, 3.1D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.050385 11 H s 22 -0.947086 4 H s + 37 0.847593 8 H s 8 0.828817 1 C py + 32 -0.807516 6 C py 24 0.757853 5 H s + 35 -0.744813 7 H s 46 0.737642 10 C px + 52 -0.731083 12 H s 30 -0.537083 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.571441D-01 + MO Center= -3.1D-01, -3.4D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.887599 2 C s 6 -1.225400 1 C s + 7 -1.064486 1 C px 31 1.004164 6 C px + 30 -0.861335 6 C s 45 -0.753027 10 C s + 17 -0.685146 2 C py 8 -0.626875 1 C py + 50 0.485903 11 H s 16 -0.331951 2 C px + + Vector 27 Occ=0.000000D+00 E= 3.489461D-01 + MO Center= 3.7D-01, 1.3D-01, -1.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.416982 2 C px 30 -1.532511 6 C s + 46 -1.417546 10 C px 31 1.151336 6 C px + 52 1.126550 12 H s 32 -1.062779 6 C py + 6 1.050177 1 C s 50 -1.009774 11 H s + 15 0.951430 2 C s 7 0.866167 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.185901D-01 + MO Center= 1.4D-01, 1.0D+00, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.997674 2 C py 45 -2.843522 10 C s + 47 2.630808 10 C py 15 2.106853 2 C s + 31 -1.010754 6 C px 7 0.770075 1 C px + 37 0.690397 8 H s 18 -0.617260 2 C pz + 48 -0.601123 10 C pz 30 0.517360 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.479512D-01 + MO Center= -1.1D-01, -5.9D-01, 8.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.624390 6 C px 8 0.587061 1 C py + 27 -0.487409 6 C px 7 -0.407183 1 C px + 3 0.398121 1 C px 21 -0.370424 4 H s + 4 -0.341294 1 C py 43 0.336937 10 C py + 23 0.307201 5 H s 36 -0.302819 8 H s + + + center of mass + -------------- + x = 0.04983990 y = -0.03657841 z = 0.03010897 + + moments of inertia (a.u.) + ------------------ + 192.148095486343 -11.205300687572 8.148623985104 + -11.205300687572 214.262813899174 26.137926491198 + 8.148623985104 26.137926491198 371.162721432622 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.097176 -0.661113 -0.661113 1.225050 + 1 0 1 0 -0.235412 0.922752 0.922752 -2.080916 + 1 0 0 1 0.056884 -0.347048 -0.347048 0.750980 + + 2 2 0 0 -19.158124 -73.607101 -73.607101 128.056078 + 2 1 1 0 0.575647 -3.810975 -3.810975 8.197596 + 2 1 0 1 0.306398 2.697419 2.697419 -5.088440 + 2 0 2 0 -20.460122 -66.002636 -66.002636 111.545150 + 2 0 1 1 -0.607698 7.866320 7.866320 -16.340338 + 2 0 0 2 -20.610535 -18.175961 -18.175961 15.741388 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.381013 -1.348943 0.297168 0.002286 -0.004640 -0.004813 + 2 C 0.059680 0.140292 0.156937 0.018922 -0.028453 -0.024593 + 3 H -2.825809 -2.260029 -1.511571 -0.002366 -0.000425 0.001103 + 4 H -3.914440 -0.069598 0.758344 0.007115 -0.001872 -0.001319 + 5 H -2.291599 -2.841871 1.719496 -0.000854 0.000412 -0.002941 + 6 C 2.379343 -1.374948 0.122130 0.005179 -0.003574 0.046926 + 7 H 2.439758 -2.868775 1.622775 0.004789 0.005403 0.033550 + 8 H 4.124660 -0.272429 0.219102 0.004297 -0.001676 0.002289 + 9 H 1.456332 -1.055269 -2.238949 -0.056704 0.060284 -0.039575 + 10 C 0.203959 2.591414 -0.419823 0.004087 -0.010848 -0.022367 + 11 H -1.390603 3.789219 -0.133834 0.011715 -0.010063 0.011735 + 12 H 2.054933 3.450951 -0.622857 0.001534 -0.004548 0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.27090061065360 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 302.4 + Time prior to 1st pass: 302.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.955D+05 #integrals = 8.858D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2035783151 -2.77D+02 4.50D-04 3.36D-04 303.0 + d= 0,ls=0.0,diis 2 -156.2036413399 -6.30D-05 1.76D-04 9.76D-06 303.3 + d= 0,ls=0.0,diis 3 -156.2036394470 1.89D-06 1.29D-04 2.63D-05 303.6 + d= 0,ls=0.0,diis 4 -156.2036429056 -3.46D-06 3.91D-05 5.50D-06 303.9 + d= 0,ls=0.0,diis 5 -156.2036437220 -8.16D-07 1.05D-05 6.04D-08 304.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2036437323 -1.03D-08 3.68D-06 2.98D-08 304.5 + d= 0,ls=0.0,diis 7 -156.2036437371 -4.82D-09 3.37D-06 2.45D-09 304.8 + + + Total DFT energy = -156.203643737086 + One electron energy = -446.586412766795 + Coulomb energy = 194.487728372409 + Exchange-Corr. energy = -24.529025481181 + Nuclear repulsion energy = 120.424066138481 + + Numeric. integr. density = 31.999985431169 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008487D+01 + MO Center= 1.2D-01, 1.3D+00, -3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985575 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.370353D-01 + MO Center= 1.3D-01, -5.6D-02, -6.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.454805 2 C s 6 0.193174 1 C s + 10 -0.175804 2 C s 11 0.166881 2 C s + 30 0.166492 6 C s + + Vector 6 Occ=2.000000D+00 E=-7.026334D-01 + MO Center= -7.2D-01, -5.1D-01, 9.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562457 1 C s 30 -0.202639 6 C s + 1 -0.185807 1 C s 2 0.176610 1 C s + 12 -0.152616 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.635914D-01 + MO Center= 5.0D-01, 3.0D-01, 3.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.400121 6 C s 45 -0.397707 10 C s + 13 -0.199444 2 C py 41 -0.159096 10 C s + 40 0.155564 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.319331D-01 + MO Center= 4.5D-01, 4.0D-02, 6.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.474143 2 C s 30 -0.321258 6 C s + 45 -0.297772 10 C s 6 -0.169037 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.746825D-01 + MO Center= -5.6D-02, -2.2D-01, -2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177158 2 C px 42 0.164073 10 C px + 16 0.162204 2 C px 3 -0.160144 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.482326D-01 + MO Center= -2.6D-02, 5.7D-02, 9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198911 1 C py 13 0.196608 2 C py + 27 0.195071 6 C px 43 -0.191645 10 C py + 45 -0.190076 10 C s 17 0.164287 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.324309D-01 + MO Center= -6.1D-01, -3.8D-01, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292305 1 C pz 9 0.225910 1 C pz + 19 -0.160871 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.794905D-01 + MO Center= -5.1D-01, -6.1D-02, 7.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.239713 2 C py 43 0.239858 10 C py + 4 0.231925 1 C py 8 0.189814 1 C py + 21 0.182462 4 H s 22 0.180157 4 H s + 17 -0.165025 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.730806D-01 + MO Center= 3.3D-01, 6.3D-02, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.234988 10 C px 28 -0.169345 6 C py + 46 0.169169 10 C px 36 -0.154924 8 H s + 49 -0.151765 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.558601D-01 + MO Center= 2.0D-01, -6.2D-02, 3.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.205120 1 C px 42 0.167048 10 C px + 7 0.160693 1 C px 52 0.157522 12 H s + 12 -0.154723 2 C px 28 0.152525 6 C py + 37 0.152082 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.453996D-01 + MO Center= 7.5D-02, -1.3D-01, -1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.217740 2 C px 39 -0.199499 9 H s + 14 0.178182 2 C pz 27 -0.170996 6 C px + 28 0.164509 6 C py 5 -0.163683 1 C pz + 20 0.160947 3 H s 18 0.156834 2 C pz + 16 0.154950 2 C px 19 0.150707 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.612042D-01 + MO Center= 6.3D-01, 3.0D-01, -2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.448192 10 C pz 33 -0.380810 6 C pz + 44 0.342478 10 C pz 29 -0.258580 6 C pz + 32 -0.206752 6 C py 28 -0.185675 6 C py + 39 0.161464 9 H s + + Vector 17 Occ=0.000000D+00 E=-2.996119D-02 + MO Center= 7.4D-01, -2.8D-01, -6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.854987 9 H s 30 -0.471242 6 C s + 33 0.425096 6 C pz 29 0.274167 6 C pz + 48 0.271557 10 C pz 38 0.256596 9 H s + 45 -0.254803 10 C s 32 0.191109 6 C py + 44 0.185902 10 C pz 35 0.184425 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.148696D-02 + MO Center= 6.0D-02, 1.1D-01, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.778745 2 C pz 39 0.660368 9 H s + 20 0.476047 3 H s 48 -0.433210 10 C pz + 14 0.399189 2 C pz 15 -0.366682 2 C s + 44 -0.210577 10 C pz 45 0.206999 10 C s + 30 0.177646 6 C s 17 0.175133 2 C py + + Vector 19 Occ=0.000000D+00 E= 1.295029D-01 + MO Center= -3.3D-01, -2.5D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.478065 1 C s 24 -0.879268 5 H s + 22 -0.859359 4 H s 37 -0.687799 8 H s + 52 -0.637126 12 H s 30 0.622768 6 C s + 45 0.576085 10 C s 20 -0.511843 3 H s + 35 -0.473420 7 H s 47 0.469796 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.626697D-01 + MO Center= -4.6D-01, -8.1D-01, 5.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.113168 5 H s 22 -1.009716 4 H s + 8 0.939490 1 C py 35 0.874633 7 H s + 37 -0.629646 8 H s 32 0.613026 6 C py + 33 -0.425210 6 C pz 9 -0.307749 1 C pz + 7 -0.259589 1 C px 4 0.255518 1 C py + + Vector 21 Occ=0.000000D+00 E= 1.674814D-01 + MO Center= 2.5D-02, 3.7D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.911396 11 H s 52 -0.855008 12 H s + 7 0.819481 1 C px 46 0.746431 10 C px + 35 0.651326 7 H s 22 0.640766 4 H s + 37 -0.602160 8 H s 15 -0.448239 2 C s + 16 0.411055 2 C px 31 0.398587 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.796476D-01 + MO Center= -2.5D-01, -5.4D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.788365 1 C s 20 -1.193503 3 H s + 30 -0.904045 6 C s 35 0.715763 7 H s + 37 0.664658 8 H s 45 -0.624833 10 C s + 24 -0.587901 5 H s 52 0.557962 12 H s + 15 -0.542396 2 C s 22 -0.477444 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.036169D-01 + MO Center= -1.5D-02, -7.0D-01, 8.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.540905 6 C s 20 -1.104857 3 H s + 9 -0.963879 1 C pz 35 -0.828842 7 H s + 37 -0.832162 8 H s 15 -0.759843 2 C s + 24 0.654338 5 H s 22 0.591243 4 H s + 45 -0.453017 10 C s 50 0.386443 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.083984D-01 + MO Center= -1.8D-01, 7.1D-01, -6.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.764333 10 C s 50 -1.042830 11 H s + 52 -0.986607 12 H s 20 -0.785149 3 H s + 30 -0.776262 6 C s 9 -0.725575 1 C pz + 22 0.643332 4 H s 37 0.505630 8 H s + 24 0.471376 5 H s 35 0.416646 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.483317D-01 + MO Center= 5.5D-02, -3.6D-01, 2.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.304197 2 C s 6 -1.051670 1 C s + 8 -0.876266 1 C py 35 0.867321 7 H s + 31 0.861885 6 C px 37 -0.835539 8 H s + 45 -0.774356 10 C s 7 -0.693671 1 C px + 22 0.550347 4 H s 16 -0.517537 2 C px + + Vector 26 Occ=0.000000D+00 E= 2.505190D-01 + MO Center= -5.9D-03, 4.0D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.572268 2 C s 50 1.194603 11 H s + 46 0.956917 10 C px 52 -0.825205 12 H s + 7 -0.791042 1 C px 30 -0.743611 6 C s + 32 -0.725173 6 C py 24 0.708075 5 H s + 37 0.620875 8 H s 22 -0.529520 4 H s + + Vector 27 Occ=0.000000D+00 E= 3.575755D-01 + MO Center= 4.6D-01, 3.9D-02, 5.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.397835 2 C px 15 1.520827 2 C s + 30 -1.508461 6 C s 32 -1.282467 6 C py + 46 -1.234928 10 C px 31 1.035402 6 C px + 6 0.943536 1 C s 50 -0.927805 11 H s + 52 0.914579 12 H s 45 -0.908604 10 C s + + Vector 28 Occ=0.000000D+00 E= 4.099109D-01 + MO Center= 2.6D-01, 7.4D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.773804 2 C py 45 -2.275974 10 C s + 47 2.273244 10 C py 31 -1.375433 6 C px + 15 1.252520 2 C s 30 0.897923 6 C s + 37 0.804015 8 H s 18 -0.697486 2 C pz + 7 0.647986 1 C px 52 -0.595868 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.475889D-01 + MO Center= -2.3D-01, -4.5D-01, 8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.595032 1 C py 31 0.521199 6 C px + 27 -0.451602 6 C px 7 -0.441744 1 C px + 4 -0.383824 1 C py 21 -0.384729 4 H s + 43 0.377344 10 C py 3 0.357885 1 C px + 47 -0.349290 10 C py 23 0.329621 5 H s + + + center of mass + -------------- + x = 0.08531816 y = -0.08154185 z = 0.02627942 + + moments of inertia (a.u.) + ------------------ + 194.323640352304 -12.318512833468 0.060423264332 + -12.318512833468 220.215574238202 37.376560561706 + 0.060423264332 37.376560561706 370.624615419713 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.265623 -1.197704 -1.197704 2.129786 + 1 0 1 0 -0.271460 1.478037 1.478037 -3.227535 + 1 0 0 1 -0.008613 -0.330968 -0.330968 0.653322 + + 2 2 0 0 -19.558031 -74.057137 -74.057137 128.556243 + 2 1 1 0 0.922914 -4.116773 -4.116773 9.156461 + 2 1 0 1 -0.033383 0.180010 0.180010 -0.393403 + 2 0 2 0 -21.021322 -65.599238 -65.599238 110.177155 + 2 0 1 1 -0.255514 11.370455 11.370455 -22.996425 + 2 0 0 2 -20.392140 -19.441003 -19.441003 18.489865 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.362786 -1.389517 0.295161 0.001658 -0.002157 -0.001442 + 2 C 0.135215 0.025619 0.053669 0.011660 -0.018389 0.005844 + 3 H -2.853975 -2.241860 -1.517985 0.001692 0.001994 0.001246 + 4 H -3.869697 -0.095042 0.818753 0.003019 -0.002839 -0.001226 + 5 H -2.267394 -2.906154 1.688759 -0.002289 0.000237 -0.002666 + 6 C 2.440097 -1.401173 0.369526 -0.010699 0.008194 0.022294 + 7 H 2.437327 -2.924009 1.758440 0.002059 0.010272 0.017231 + 8 H 4.156805 -0.287722 0.334052 -0.001535 -0.000639 -0.000489 + 9 H 1.124447 -0.581934 -2.352625 -0.021509 0.029776 -0.038579 + 10 C 0.230391 2.543561 -0.581475 0.003806 -0.014745 -0.015010 + 11 H -1.342979 3.744495 -0.189666 0.011814 -0.006405 0.012653 + 12 H 2.087750 3.393749 -0.707690 0.000324 -0.005297 0.000144 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.20364373708617 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 305.5 + Time prior to 1st pass: 305.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.955D+05 #integrals = 8.878D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2032930110 -2.77D+02 4.49D-04 3.37D-04 306.0 + d= 0,ls=0.0,diis 2 -156.2033560257 -6.30D-05 1.81D-04 1.01D-05 306.3 + d= 0,ls=0.0,diis 3 -156.2033538392 2.19D-06 1.33D-04 2.85D-05 306.6 + d= 0,ls=0.0,diis 4 -156.2033576443 -3.81D-06 3.94D-05 5.62D-06 306.9 + d= 0,ls=0.0,diis 5 -156.2033584800 -8.36D-07 1.07D-05 5.90D-08 307.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2033584901 -1.02D-08 3.75D-06 3.13D-08 307.5 + d= 0,ls=0.0,diis 7 -156.2033584951 -5.04D-09 3.50D-06 2.66D-09 307.8 + + + Total DFT energy = -156.203358495144 + One electron energy = -446.577056340467 + Coulomb energy = 194.482823532032 + Exchange-Corr. energy = -24.528963034730 + Nuclear repulsion energy = 120.419837348022 + + Numeric. integr. density = 31.999983262975 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008503D+01 + MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985575 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.371035D-01 + MO Center= 1.2D-01, -2.9D-02, -7.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455313 2 C s 6 0.193273 1 C s + 10 -0.175858 2 C s 11 0.166898 2 C s + 45 0.165782 10 C s + + Vector 6 Occ=2.000000D+00 E=-7.026619D-01 + MO Center= -7.5D-01, -4.5D-01, 7.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562452 1 C s 45 -0.201518 10 C s + 1 -0.185827 1 C s 2 0.176638 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.635386D-01 + MO Center= 5.8D-01, 1.6D-01, 6.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.400273 10 C s 30 0.397487 6 C s + 13 -0.175362 2 C py 26 0.158918 6 C s + 25 -0.155404 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.319931D-01 + MO Center= 3.4D-01, 2.4D-01, 8.2D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.474176 2 C s 45 -0.321558 10 C s + 30 -0.298090 6 C s 43 -0.179471 10 C py + 6 -0.168912 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.747139D-01 + MO Center= -1.3D-01, -9.3D-02, -6.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.178806 1 C px 42 -0.161345 10 C px + 12 -0.156132 2 C px 16 -0.154187 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.482349D-01 + MO Center= 8.2D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210660 1 C py 27 0.203919 6 C px + 30 0.189867 6 C s 13 0.162855 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.324880D-01 + MO Center= -5.8D-01, -4.3D-01, 4.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.265646 1 C pz 9 0.206370 1 C pz + 19 -0.160672 3 H s 28 0.159090 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.794093D-01 + MO Center= -2.9D-01, -4.9D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.185745 6 C px 23 0.183800 5 H s + 24 0.181351 5 H s 43 -0.178017 10 C py + 5 0.175168 1 C pz 13 0.160257 2 C py + 4 -0.156023 1 C py 12 -0.154844 2 C px + + Vector 13 Occ=2.000000D+00 E=-3.730149D-01 + MO Center= 2.9D-01, 1.7D-01, 9.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246521 10 C px 28 -0.205901 6 C py + 4 0.185754 1 C py 46 0.184811 10 C px + 51 0.154944 12 H s 34 0.153454 7 H s + 49 -0.151058 11 H s + + Vector 14 Occ=2.000000D+00 E=-3.559513D-01 + MO Center= 1.2D-01, 7.3D-02, -1.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.225698 1 C px 12 -0.213165 2 C px + 42 0.184443 10 C px 7 0.179324 1 C px + 27 0.168082 6 C px 37 0.157037 8 H s + 52 0.150811 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.456264D-01 + MO Center= 4.2D-02, -7.8D-02, -1.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.240301 2 C py 39 -0.198599 9 H s + 43 -0.182568 10 C py 17 0.179986 2 C py + 20 0.161295 3 H s 44 0.158262 10 C pz + 29 0.152254 6 C pz 19 0.150860 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.609013D-01 + MO Center= 7.1D-01, 1.5D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.426172 10 C pz 33 0.391043 6 C pz + 44 -0.315512 10 C pz 29 0.286501 6 C pz + 32 0.229439 6 C py 28 0.196435 6 C py + 18 0.165911 2 C pz 39 0.159535 9 H s + + Vector 17 Occ=0.000000D+00 E=-3.026164D-02 + MO Center= 4.2D-01, 3.1D-01, -8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.852976 9 H s 45 -0.469371 10 C s + 48 0.437725 10 C pz 44 0.271965 10 C pz + 33 0.260249 6 C pz 30 -0.255552 6 C s + 38 0.256591 9 H s 29 0.196312 6 C pz + 50 0.183242 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.148776D-02 + MO Center= 2.8D-01, -2.9D-01, -2.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.782678 2 C pz 39 0.664411 9 H s + 20 0.476349 3 H s 14 0.393681 2 C pz + 33 -0.389437 6 C pz 15 -0.370010 2 C s + 32 -0.213090 6 C py 30 0.205448 6 C s + 45 0.178227 10 C s 29 -0.175596 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.294919D-01 + MO Center= -3.8D-01, -1.7D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.478609 1 C s 22 -0.875672 4 H s + 24 -0.864059 5 H s 52 -0.686659 12 H s + 37 -0.636456 8 H s 45 0.622090 10 C s + 30 0.576260 6 C s 20 -0.512017 3 H s + 47 0.505027 10 C py 50 -0.473608 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.627265D-01 + MO Center= -9.7D-01, 7.4D-02, 3.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.123732 4 H s 24 -1.006365 5 H s + 50 0.864041 11 H s 8 -0.738241 1 C py + 7 0.684451 1 C px 46 0.659481 10 C px + 52 -0.630628 12 H s 47 -0.334058 10 C py + 4 -0.200095 1 C py 3 0.193229 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.674628D-01 + MO Center= 3.5D-01, -2.0D-01, 3.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.914827 7 H s 37 -0.850486 8 H s + 8 0.705281 1 C py 50 0.659189 11 H s + 24 0.630070 5 H s 52 -0.602586 12 H s + 32 0.576407 6 C py 46 0.533402 10 C px + 15 -0.455890 2 C s 33 -0.413854 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.796162D-01 + MO Center= -4.7D-01, -1.6D-01, -2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.786609 1 C s 20 -1.195574 3 H s + 45 -0.900160 10 C s 50 0.719001 11 H s + 52 0.661545 12 H s 30 -0.625604 6 C s + 22 -0.573597 4 H s 37 0.567070 8 H s + 15 -0.542632 2 C s 24 -0.490571 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.037908D-01 + MO Center= -5.5D-01, 1.7D-01, -1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.527869 10 C s 20 -1.117999 3 H s + 9 -0.994089 1 C pz 50 -0.823102 11 H s + 52 -0.825005 12 H s 15 -0.757812 2 C s + 22 0.663293 4 H s 24 0.602219 5 H s + 18 0.446983 2 C pz 30 -0.422557 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.082540D-01 + MO Center= 5.8D-01, -5.8D-01, 3.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.773639 6 C s 35 -1.048774 7 H s + 37 -0.992342 8 H s 45 -0.802388 10 C s + 20 -0.765398 3 H s 9 -0.722236 1 C pz + 24 0.632846 5 H s 52 0.517962 12 H s + 22 0.460126 4 H s 50 0.430756 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.483999D-01 + MO Center= -2.7D-01, 1.5D-01, 9.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.370070 2 C s 7 -1.087239 1 C px + 6 -1.071649 1 C s 46 0.889658 10 C px + 50 0.847212 11 H s 52 -0.808304 12 H s + 30 -0.790099 6 C s 16 -0.552570 2 C px + 24 0.526418 5 H s 45 -0.484098 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.504680D-01 + MO Center= 3.8D-01, -2.1D-01, 3.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.471792 2 C s 35 1.197856 7 H s + 8 -0.839764 1 C py 37 -0.842656 8 H s + 45 -0.726081 10 C s 22 0.717160 4 H s + 32 0.662950 6 C py 52 0.659048 12 H s + 47 0.617613 10 C py 31 0.587903 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.575856D-01 + MO Center= 3.5D-01, 2.5D-01, -1.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.738258 2 C px 17 1.653660 2 C py + 47 1.556089 10 C py 15 1.523221 2 C s + 45 -1.508820 10 C s 32 -1.379717 6 C py + 7 1.128425 1 C px 6 0.942197 1 C s + 35 -0.926958 7 H s 37 0.913926 8 H s + + Vector 28 Occ=0.000000D+00 E= 4.098096D-01 + MO Center= 8.4D-01, -2.9D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.268590 6 C s 31 2.185376 6 C px + 16 2.067009 2 C px 17 -1.925640 2 C py + 15 1.242158 2 C s 47 -1.064047 10 C py + 45 0.901642 10 C s 46 -0.827332 10 C px + 8 0.816855 1 C py 32 -0.818711 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.475792D-01 + MO Center= -4.4D-01, -9.0D-02, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624221 1 C py 4 -0.462637 1 C py + 46 -0.444217 10 C px 31 0.396949 6 C px + 23 0.386066 5 H s 27 -0.387539 6 C px + 42 0.350436 10 C px 43 0.332000 10 C py + 47 -0.332248 10 C py 21 -0.327809 4 H s + + + center of mass + -------------- + x = 0.11280767 y = -0.13021876 z = 0.04075049 + + moments of inertia (a.u.) + ------------------ + 195.854949511738 -15.334975952531 -6.544937511309 + -15.334975952531 226.238815557742 48.913877606614 + -6.544937511309 48.913877606614 363.159045857687 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.361341 -1.596070 -1.596070 2.830800 + 1 0 1 0 -0.104426 2.182213 2.182213 -4.468852 + 1 0 0 1 -0.060354 -0.541353 -0.541353 1.022351 + + 2 2 0 0 -19.720823 -73.681766 -73.681766 127.642709 + 2 1 1 0 0.913492 -4.951844 -4.951844 10.817180 + 2 1 0 1 -0.489934 -1.957690 -1.957690 3.425446 + 2 0 2 0 -20.484826 -63.832894 -63.832894 107.180963 + 2 0 1 1 0.395465 15.078574 15.078574 -29.761682 + 2 0 0 2 -20.829500 -21.838132 -21.838132 22.846763 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.344394 -1.422171 0.305050 -0.000471 0.001609 -0.002556 + 2 C 0.219165 -0.123513 0.097144 -0.009619 0.019411 -0.005165 + 3 H -2.865063 -2.222275 -1.523581 0.002255 0.001034 0.001527 + 4 H -3.837985 -0.112544 0.857685 -0.000427 -0.003076 -0.001687 + 5 H -2.261399 -2.955314 1.670088 -0.000354 0.003074 -0.002983 + 6 C 2.438746 -1.378784 0.603143 -0.006184 0.002830 -0.020047 + 7 H 2.440245 -2.970482 1.843192 -0.001612 0.017577 0.005397 + 8 H 4.169939 -0.305231 0.406485 -0.004125 0.002514 -0.002265 + 9 H 0.861921 -0.115856 -2.493064 0.021130 -0.045673 -0.015908 + 10 C 0.269602 2.454695 -0.794650 -0.004583 -0.002724 0.025161 + 11 H -1.287467 3.686380 -0.242772 0.005188 0.004615 0.018811 + 12 H 2.111891 3.345108 -0.759802 -0.001198 -0.001190 -0.000285 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.13 | + ---------------------------------------- + | WALL | 0.00 | 0.15 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.20335849514424 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 308.6 + Time prior to 1st pass: 308.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.951D+05 #integrals = 8.904D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2701944646 -2.77D+02 6.74D-04 6.91D-04 309.3 + d= 0,ls=0.0,diis 2 -156.2703476995 -1.53D-04 1.78D-04 2.36D-05 309.6 + d= 0,ls=0.0,diis 3 -156.2703482292 -5.30D-07 8.47D-05 2.67D-05 309.9 + d= 0,ls=0.0,diis 4 -156.2703516306 -3.40D-06 1.79D-05 5.24D-07 310.2 + d= 0,ls=0.0,diis 5 -156.2703517126 -8.20D-08 3.66D-06 2.21D-08 310.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2703517163 -3.68D-09 7.94D-07 2.83D-09 310.8 + d= 0,ls=0.0,diis 7 -156.2703517166 -3.28D-10 5.57D-07 1.81D-10 311.1 + + + Total DFT energy = -156.270351716593 + One electron energy = -447.560737191219 + Coulomb energy = 195.006025165490 + Exchange-Corr. energy = -24.556760422308 + Nuclear repulsion energy = 120.841120731445 + + Numeric. integr. density = 32.000031981882 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008459D+01 + MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985484 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.286430D-01 + MO Center= 1.3D-01, -3.8D-03, -4.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.392314 2 C s 45 0.230507 10 C s + 6 0.189583 1 C s 10 -0.169018 2 C s + 11 0.165916 2 C s 30 0.152675 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.986361D-01 + MO Center= -7.4D-01, -3.9D-01, 6.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562149 1 C s 45 -0.274727 10 C s + 1 -0.184257 1 C s 2 0.174444 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.702127D-01 + MO Center= 6.3D-01, 2.5D-02, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414592 6 C s 45 -0.396838 10 C s + 26 0.169682 6 C s 25 -0.164091 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.238903D-01 + MO Center= 3.1D-01, 2.2D-01, 1.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467175 2 C s 45 -0.286253 10 C s + 30 -0.266627 6 C s 43 -0.202940 10 C py + 6 -0.178394 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.703850D-01 + MO Center= -5.2D-02, 6.3D-02, -9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.159958 1 C px 43 0.150700 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.477972D-01 + MO Center= 2.2D-01, -1.6D-01, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.203831 1 C py 27 0.204646 6 C px + 30 0.193190 6 C s 42 -0.184305 10 C px + 12 -0.166590 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.286632D-01 + MO Center= -2.9D-01, -4.4D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.205415 6 C py 5 0.196376 1 C pz + 21 0.159893 4 H s 9 0.153912 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.887899D-01 + MO Center= -4.0D-01, -3.7D-01, -6.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.270042 1 C pz 9 0.218132 1 C pz + 19 -0.180517 3 H s 20 -0.168524 3 H s + 28 -0.152679 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.728275D-01 + MO Center= -1.4D-01, -2.9D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.226043 1 C py 8 0.183966 1 C py + 27 -0.181914 6 C px 42 0.174655 10 C px + 21 0.169543 4 H s 22 0.163269 4 H s + 23 -0.162847 5 H s 36 -0.154442 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.522521D-01 + MO Center= 9.2D-02, 1.7D-01, -1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.245336 2 C px 3 0.235081 1 C px + 42 0.209387 10 C px 52 0.195198 12 H s + 7 0.184072 1 C px 51 0.170278 12 H s + 27 0.168924 6 C px 46 0.165826 10 C px + 16 -0.156618 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.272666D-01 + MO Center= 1.5D-01, 1.9D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275112 2 C py 44 0.226647 10 C pz + 17 0.207314 2 C py 48 0.192533 10 C pz + 39 -0.188284 9 H s 29 0.173635 6 C pz + 43 -0.163758 10 C py 33 0.150658 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.034319D-01 + MO Center= 6.8D-01, -1.5D-01, -4.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.334647 6 C pz 18 0.306777 2 C pz + 29 0.286893 6 C pz 48 -0.262250 10 C pz + 14 0.254583 2 C pz 44 -0.230208 10 C pz + 32 0.216341 6 C py 39 0.216202 9 H s + 28 0.194697 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.394655D-02 + MO Center= 3.4D-01, -3.0D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.749365 9 H s 18 0.640236 2 C pz + 20 0.485531 3 H s 33 -0.448317 6 C pz + 14 0.343574 2 C pz 6 -0.247980 1 C s + 32 -0.246915 6 C py 29 -0.198334 6 C pz + 9 0.184578 1 C pz 45 -0.183168 10 C s + + Vector 18 Occ=0.000000D+00 E= 4.001703D-02 + MO Center= 2.3D-01, 5.2D-01, -7.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.866874 10 C s 39 0.845392 9 H s + 48 0.524601 10 C pz 50 0.455411 11 H s + 30 -0.269978 6 C s 33 0.264636 6 C pz + 44 0.257822 10 C pz 22 0.235236 4 H s + 6 -0.193843 1 C s 18 -0.191922 2 C pz + + Vector 19 Occ=0.000000D+00 E= 1.333780D-01 + MO Center= 1.2D-02, -1.7D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.395272 1 C s 24 -0.915977 5 H s + 52 -0.862418 12 H s 37 -0.702620 8 H s + 22 -0.655029 4 H s 30 0.616003 6 C s + 45 0.548561 10 C s 47 0.483408 10 C py + 31 0.480978 6 C px 20 -0.469270 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.616318D-01 + MO Center= -4.3D-01, 8.5D-01, -8.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.172003 11 H s 22 0.906241 4 H s + 46 0.881685 10 C px 52 -0.789966 12 H s + 7 0.658615 1 C px 39 -0.471522 9 H s + 47 -0.397882 10 C py 48 -0.386429 10 C pz + 8 -0.332977 1 C py 24 -0.321194 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.696070D-01 + MO Center= -9.8D-02, -7.3D-01, 5.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.017096 5 H s 8 0.932239 1 C py + 35 0.901328 7 H s 22 -0.818430 4 H s + 37 -0.804041 8 H s 32 0.624274 6 C py + 33 -0.382273 6 C pz 47 0.275410 10 C py + 31 0.262530 6 C px 4 0.255391 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.801048D-01 + MO Center= -6.4D-01, 6.0D-02, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.697512 1 C s 20 -1.115973 3 H s + 45 -1.009226 10 C s 50 0.900571 11 H s + 22 -0.715384 4 H s 52 0.647217 12 H s + 47 -0.519819 10 C py 24 -0.472414 5 H s + 30 -0.461164 6 C s 37 0.462839 8 H s + + Vector 23 Occ=0.000000D+00 E= 2.015850D-01 + MO Center= 8.0D-01, 2.0D-01, 1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.485807 10 C s 30 1.428328 6 C s + 52 0.961467 12 H s 35 -0.931936 7 H s + 37 -0.923617 8 H s 50 0.711582 11 H s + 20 0.595305 3 H s 15 0.572734 2 C s + 9 0.441922 1 C pz 6 -0.388730 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.089272D-01 + MO Center= -7.2D-01, -8.5D-01, 3.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.284776 3 H s 9 1.173375 1 C pz + 30 -1.121973 6 C s 22 -0.828741 4 H s + 24 -0.819572 5 H s 35 0.610993 7 H s + 37 0.572233 8 H s 15 0.437628 2 C s + 18 -0.337346 2 C pz 39 -0.325774 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.416052D-01 + MO Center= 2.2D-01, -2.5D-01, 3.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.058208 7 H s 24 -0.944207 5 H s + 52 0.845630 12 H s 46 -0.795889 10 C px + 22 0.759442 4 H s 50 -0.741029 11 H s + 37 -0.727154 8 H s 8 -0.647098 1 C py + 32 0.612268 6 C py 7 0.591267 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.570496D-01 + MO Center= -4.1D-01, -1.7D-01, 8.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.888765 2 C s 6 -1.229128 1 C s + 7 -1.054506 1 C px 47 0.866398 10 C py + 45 -0.859295 10 C s 30 -0.752037 6 C s + 16 -0.739731 2 C px 8 -0.647327 1 C py + 35 0.476759 7 H s 31 0.465844 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.489499D-01 + MO Center= 3.8D-01, 1.0D-01, -6.6D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794309 2 C py 45 -1.532267 10 C s + 16 1.494804 2 C px 47 1.448206 10 C py + 32 -1.333116 6 C py 7 1.166496 1 C px + 37 1.127640 8 H s 6 1.050229 1 C s + 35 -1.009609 7 H s 15 0.948697 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.185977D-01 + MO Center= 1.0D+00, -5.3D-01, 3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.841646 6 C s 16 -2.513324 2 C px + 31 -2.421763 6 C px 15 -2.105451 2 C s + 17 1.571458 2 C py 32 1.111305 6 C py + 8 -0.840514 1 C py 46 0.818252 10 C px + 18 -0.763148 2 C pz 52 -0.689407 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.478912D-01 + MO Center= -4.8D-01, 7.3D-02, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.564874 1 C py 46 -0.472228 10 C px + 4 -0.457062 1 C py 47 -0.431772 10 C py + 42 0.415189 10 C px 23 0.371321 5 H s + 9 -0.365913 1 C pz 27 -0.331630 6 C px + 43 0.325408 10 C py 21 -0.305059 4 H s + + + center of mass + -------------- + x = 0.12830403 y = -0.17592080 z = 0.07205002 + + moments of inertia (a.u.) + ------------------ + 194.569395589224 -18.553592199715 -10.651167772120 + -18.553592199715 232.748510587210 57.948475127494 + -10.651167772120 57.948475127494 350.275092116643 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.256048 -1.741011 -1.741011 3.225975 + 1 0 1 0 0.045831 2.840068 2.840068 -5.634306 + 1 0 0 1 -0.027705 -0.924115 -0.924115 1.820525 + + 2 2 0 0 -19.485931 -72.814040 -72.814040 126.142150 + 2 1 1 0 0.633180 -5.952382 -5.952382 12.537944 + 2 1 0 1 -0.333802 -3.187270 -3.187270 6.040738 + 2 0 2 0 -19.639824 -60.904643 -60.904643 102.169462 + 2 0 1 1 0.251505 17.945808 17.945808 -35.640110 + 2 0 0 2 -21.207222 -24.730427 -24.730427 28.253632 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.322551 -1.452755 0.328927 -0.001303 0.001719 -0.006746 + 2 C 0.244394 -0.188241 0.255266 -0.006413 0.016644 -0.038236 + 3 H -2.865645 -2.189343 -1.531759 -0.001915 -0.001259 0.001339 + 4 H -3.807391 -0.145824 0.917852 0.000612 -0.002112 -0.002192 + 5 H -2.251246 -3.027014 1.639471 0.002701 0.005898 -0.003644 + 6 C 2.423148 -1.350515 0.770651 -0.001004 -0.001833 -0.025058 + 7 H 2.436102 -3.003934 1.921607 -0.004386 0.018687 0.003064 + 8 H 4.177042 -0.319165 0.512854 -0.002798 0.003122 -0.002363 + 9 H 0.639943 0.397400 -2.678421 0.026546 -0.087700 0.005126 + 10 C 0.317163 2.288648 -0.984523 -0.011317 0.025747 0.038102 + 11 H -1.209664 3.606721 -0.338039 -0.001244 0.015928 0.030294 + 12 H 2.133907 3.264036 -0.844967 0.000521 0.005158 0.000314 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.27035171659259 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 311.8 + Time prior to 1st pass: 311.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.936D+05 #integrals = 8.883D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3349408889 -2.77D+02 5.86D-04 6.33D-04 312.4 + d= 0,ls=0.0,diis 2 -156.3350655684 -1.25D-04 1.86D-04 3.80D-05 312.7 + d= 0,ls=0.0,diis 3 -156.3350664976 -9.29D-07 8.39D-05 3.60D-05 313.0 + d= 0,ls=0.0,diis 4 -156.3350710072 -4.51D-06 9.57D-06 1.93D-07 313.3 + d= 0,ls=0.0,diis 5 -156.3350710289 -2.17D-08 4.65D-06 6.06D-08 313.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3350710359 -6.99D-09 1.68D-06 1.01D-08 313.9 + d= 0,ls=0.0,diis 7 -156.3350710373 -1.41D-09 3.27D-07 6.88D-11 314.2 + + + Total DFT energy = -156.335071037286 + One electron energy = -447.547523929007 + Coulomb energy = 195.044276424479 + Exchange-Corr. energy = -24.602622576353 + Nuclear repulsion energy = 120.770799043594 + + Numeric. integr. density = 31.999971062610 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009156D+01 + MO Center= 1.3D+00, -7.0D-01, 5.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985370 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.179823D-01 + MO Center= 1.3D-01, -4.0D-02, -4.2D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.350054 2 C s 45 0.254688 10 C s + 6 0.205275 1 C s 30 0.175955 6 C s + 11 0.168072 2 C s 10 -0.164548 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.949812D-01 + MO Center= -6.8D-01, -2.9D-01, 6.3D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548242 1 C s 45 -0.337470 10 C s + 1 -0.178751 1 C s 2 0.168843 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.758766D-01 + MO Center= 6.1D-01, -4.7D-02, 1.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416992 6 C s 45 -0.384612 10 C s + 26 0.173073 6 C s 25 -0.165941 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.172551D-01 + MO Center= 3.7D-01, -6.2D-02, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.472952 2 C s 30 -0.264970 6 C s + 45 -0.240069 10 C s 6 -0.185678 1 C s + 27 -0.171060 6 C px 43 -0.171913 10 C py + 3 0.153067 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.620444D-01 + MO Center= 1.6D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.205744 10 C py 49 0.162712 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.459085D-01 + MO Center= 2.6D-01, -2.0D-01, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.201071 2 C px 4 0.196808 1 C py + 42 -0.195307 10 C px 27 0.183520 6 C px + 30 0.168584 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.366277D-01 + MO Center= 6.7D-02, -2.5D-01, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.215936 6 C py 44 0.185513 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.935206D-01 + MO Center= -8.6D-01, -3.3D-01, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.314007 1 C pz 9 0.250302 1 C pz + 19 -0.214908 3 H s 20 -0.199270 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.719156D-01 + MO Center= -2.7D-01, -5.0D-01, 3.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.212905 1 C py 27 -0.211364 6 C px + 3 -0.186074 1 C px 23 -0.179786 5 H s + 8 0.174296 1 C py 21 0.167151 4 H s + 22 0.164777 4 H s 24 -0.164567 5 H s + 36 -0.154731 8 H s 37 -0.154356 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.505475D-01 + MO Center= 5.1D-02, 4.2D-01, -1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.256214 10 C px 12 0.245005 2 C px + 3 -0.216767 1 C px 52 -0.215847 12 H s + 46 -0.209774 10 C px 51 -0.196320 12 H s + 7 -0.168952 1 C px 27 -0.153997 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.254268D-01 + MO Center= 3.0D-01, 1.2D-01, -5.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.285536 2 C py 44 0.238874 10 C pz + 17 0.209577 2 C py 48 0.195084 10 C pz + 43 -0.184894 10 C py 35 0.169740 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.309881D-01 + MO Center= 6.4D-01, -3.4D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323631 6 C pz 18 0.315767 2 C pz + 29 0.294038 6 C pz 14 0.290036 2 C pz + 32 0.202784 6 C py 28 0.191717 6 C py + 39 0.160182 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.822300D-02 + MO Center= 4.8D-01, -4.1D-01, 1.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.595525 2 C pz 33 -0.541122 6 C pz + 20 0.417908 3 H s 14 0.344449 2 C pz + 39 0.325172 9 H s 32 -0.317842 6 C py + 29 -0.271794 6 C pz 17 0.250469 2 C py + 28 -0.169525 6 C py 9 0.162195 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.014297D-01 + MO Center= -2.4D-01, 5.5D-01, -6.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.260732 10 C s 39 -0.999415 9 H s + 6 0.831386 1 C s 50 -0.737249 11 H s + 22 -0.567695 4 H s 20 -0.499160 3 H s + 48 -0.471275 10 C pz 30 0.415032 6 C s + 7 -0.376066 1 C px 52 -0.327106 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.420211D-01 + MO Center= 3.3D-01, -1.0D-02, 4.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -0.986250 5 H s 52 -0.956179 12 H s + 6 0.945698 1 C s 37 -0.675746 8 H s + 46 0.666260 10 C px 30 0.567161 6 C s + 39 0.553104 9 H s 31 0.478988 6 C px + 35 -0.435314 7 H s 8 -0.374871 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.695798D-01 + MO Center= 5.1D-01, -4.4D-01, 4.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.012105 7 H s 37 -0.863587 8 H s + 24 0.824861 5 H s 32 0.655396 6 C py + 8 0.618669 1 C py 52 -0.586551 12 H s + 50 0.518455 11 H s 46 0.477239 10 C px + 33 -0.418055 6 C pz 48 -0.376490 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.754739D-01 + MO Center= -9.9D-01, 1.9D-01, -1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.431620 4 H s 6 -1.191666 1 C s + 39 -0.905085 9 H s 45 0.844340 10 C s + 8 -0.605218 1 C py 52 -0.594141 12 H s + 7 0.543218 1 C px 46 0.449889 10 C px + 48 -0.446179 10 C pz 20 0.409085 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.827036D-01 + MO Center= -4.9D-01, 2.9D-02, -2.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.393488 1 C s 20 -1.123356 3 H s + 50 1.106754 11 H s 45 -0.675263 10 C s + 47 -0.666106 10 C py 30 -0.612915 6 C s + 24 -0.571562 5 H s 37 0.552024 8 H s + 48 -0.452754 10 C pz 9 -0.430894 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.018234D-01 + MO Center= 1.1D+00, 3.7D-02, 3.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.708728 6 C s 45 -1.262392 10 C s + 35 -1.038811 7 H s 37 -1.026056 8 H s + 52 0.916468 12 H s 50 0.630509 11 H s + 6 -0.462168 1 C s 48 -0.418443 10 C pz + 17 0.415932 2 C py 16 -0.305164 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.102809D-01 + MO Center= -1.1D+00, -3.8D-01, -3.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341153 3 H s 9 1.166786 1 C pz + 22 -0.843978 4 H s 50 0.677467 11 H s + 24 -0.659150 5 H s 39 -0.637511 9 H s + 15 0.509942 2 C s 45 -0.504770 10 C s + 48 -0.487755 10 C pz 18 -0.338154 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.370129D-01 + MO Center= 1.1D-01, -3.2D-01, 3.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.065577 5 H s 35 -0.977632 7 H s + 52 -0.843152 12 H s 46 0.773005 10 C px + 22 -0.724842 4 H s 8 0.690764 1 C py + 50 0.688992 11 H s 45 0.684882 10 C s + 37 0.630977 8 H s 7 -0.569472 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.611566D-01 + MO Center= -3.5D-01, -1.1D-01, -2.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.898599 2 C s 6 -1.160392 1 C s + 7 -1.047559 1 C px 45 -1.023154 10 C s + 47 0.995716 10 C py 30 -0.722650 6 C s + 16 -0.684848 2 C px 8 -0.594586 1 C py + 31 0.383574 6 C px 46 0.377811 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.436002D-01 + MO Center= 3.6D-01, -3.4D-02, 3.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.768208 2 C py 16 1.433359 2 C px + 45 -1.425634 10 C s 32 -1.288444 6 C py + 47 1.255798 10 C py 7 1.209847 1 C px + 37 1.177675 8 H s 6 1.126628 1 C s + 35 -1.074796 7 H s 18 -0.717235 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.262256D-01 + MO Center= 1.1D+00, -5.8D-01, 4.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.960988 6 C s 16 -2.609773 2 C px + 31 -2.476563 6 C px 15 -2.330402 2 C s + 17 1.411503 2 C py 32 1.179066 6 C py + 18 -0.909901 2 C pz 8 -0.851479 1 C py + 46 0.804822 10 C px 33 -0.719398 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.492385D-01 + MO Center= -5.0D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.583912 1 C py 46 -0.519823 10 C px + 47 -0.487471 10 C py 4 -0.464509 1 C py + 42 0.449196 10 C px 9 -0.385574 1 C pz + 15 -0.366752 2 C s 23 0.362984 5 H s + 51 0.334154 12 H s 43 0.298656 10 C py + + + center of mass + -------------- + x = 0.14382445 y = -0.20935454 z = 0.09300051 + + moments of inertia (a.u.) + ------------------ + 199.090847739245 -21.082646028137 -15.766424650131 + -21.082646028137 239.711549071201 66.041982490976 + -15.766424650131 66.041982490976 342.900148593598 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.183922 -1.902842 -1.902842 3.621763 + 1 0 1 0 0.040175 3.263540 3.263540 -6.486904 + 1 0 0 1 -0.068759 -1.211773 -1.211773 2.354786 + + 2 2 0 0 -19.269291 -71.961901 -71.961901 124.654512 + 2 1 1 0 0.500606 -6.680642 -6.680642 13.861889 + 2 1 0 1 -0.164009 -4.763301 -4.763301 9.362594 + 2 0 2 0 -19.515949 -59.830225 -59.830225 100.144500 + 2 0 1 1 -0.073567 20.601773 20.601773 -41.277112 + 2 0 0 2 -20.810653 -27.485529 -27.485529 34.160404 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.292748 -1.497861 0.346515 -0.000623 0.001078 -0.006169 + 2 C 0.266917 -0.230270 0.299845 -0.002954 0.006651 -0.022142 + 3 H -2.879741 -2.142523 -1.541068 -0.003259 -0.001901 0.000459 + 4 H -3.754232 -0.202475 1.017765 0.001569 -0.001424 -0.002147 + 5 H -2.220324 -3.133792 1.582609 0.002806 0.005471 -0.003210 + 6 C 2.419670 -1.331240 0.947114 -0.002186 -0.000797 -0.018399 + 7 H 2.415475 -3.032088 2.041786 -0.004617 0.014469 0.001303 + 8 H 4.192273 -0.334564 0.694404 -0.002384 0.002216 -0.002161 + 9 H 0.362768 0.903862 -2.882328 0.018088 -0.057458 0.010001 + 10 C 0.347474 2.185989 -1.116300 -0.006941 0.014250 0.016218 + 11 H -1.116768 3.540461 -0.430437 0.000451 0.012842 0.026109 + 12 H 2.174439 3.154515 -0.990987 0.000050 0.004602 0.000139 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.33507103728635 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 314.9 + Time prior to 1st pass: 314.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.925D+05 #integrals = 8.859D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3646914828 -2.77D+02 2.86D-04 1.44D-04 315.7 + d= 0,ls=0.0,diis 2 -156.3647181118 -2.66D-05 6.16D-05 3.38D-06 316.0 + d= 0,ls=0.0,diis 3 -156.3647182395 -1.28D-07 2.66D-05 3.53D-06 316.3 + d= 0,ls=0.0,diis 4 -156.3647186732 -4.34D-07 6.36D-06 4.98D-08 316.5 + d= 0,ls=0.0,diis 5 -156.3647186754 -2.25D-09 2.78D-06 4.01D-08 316.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3647186808 -5.38D-09 3.99D-07 1.89D-10 317.1 + d= 0,ls=0.0,diis 7 -156.3647186808 -3.43D-11 9.83D-08 6.14D-12 317.4 + + + Total DFT energy = -156.364718680835 + One electron energy = -446.342604246439 + Coulomb energy = 194.451098797523 + Exchange-Corr. energy = -24.609819586287 + Nuclear repulsion energy = 120.136606354368 + + Numeric. integr. density = 31.999999460264 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009680D+01 + MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985226 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.090602D-01 + MO Center= 1.2D-01, -9.3D-02, 3.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333174 2 C s 45 0.251620 10 C s + 6 0.224098 1 C s 30 0.192365 6 C s + 11 0.170936 2 C s 10 -0.162885 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.921567D-01 + MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.513561 1 C s 45 -0.405916 10 C s + 1 -0.167377 1 C s 2 0.158004 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783284D-01 + MO Center= 5.2D-01, -1.4D-01, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415790 6 C s 45 -0.347967 10 C s + 6 -0.209981 1 C s 26 0.174071 6 C s + 25 -0.165696 6 C s 12 0.152644 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.175823D-01 + MO Center= 4.3D-01, -2.4D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470907 2 C s 30 -0.274178 6 C s + 45 -0.207885 10 C s 6 -0.185829 1 C s + 27 -0.179704 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.516700D-01 + MO Center= 3.2D-01, -1.5D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.193324 6 C py 43 -0.170303 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.452012D-01 + MO Center= 2.7D-01, -1.5D-01, 9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.193755 2 C px 42 0.185488 10 C px + 27 -0.173087 6 C px 4 -0.167174 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.394084D-01 + MO Center= -2.8D-01, 2.1D-01, -2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.240622 10 C pz 38 -0.170152 9 H s + 48 0.168969 10 C pz 4 0.164406 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.907440D-01 + MO Center= -9.0D-01, -1.2D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292395 1 C pz 9 0.232979 1 C pz + 19 -0.201225 3 H s 20 -0.185606 3 H s + 44 -0.169587 10 C pz 21 0.150740 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.701357D-01 + MO Center= -3.4D-01, -5.7D-01, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215391 1 C py 23 -0.198730 5 H s + 27 -0.195985 6 C px 24 -0.185882 5 H s + 8 0.175904 1 C py 3 -0.169584 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.555697D-01 + MO Center= 1.7D-01, 5.4D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273347 10 C px 12 -0.240137 2 C px + 46 0.228017 10 C px 52 0.195957 12 H s + 3 0.193141 1 C px 51 0.191227 12 H s + 27 0.159333 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.324598D-01 + MO Center= 3.4D-01, -1.6D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.264753 2 C py 43 -0.213608 10 C py + 44 0.191015 10 C pz 17 0.186037 2 C py + 35 0.174533 7 H s 47 -0.161493 10 C py + 28 -0.159443 6 C py 34 0.156813 7 H s + 3 -0.152784 1 C px 4 -0.151702 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.397052D-01 + MO Center= 6.1D-01, -3.8D-01, 2.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323132 6 C pz 29 0.296655 6 C pz + 18 0.289038 2 C pz 14 0.280070 2 C pz + 32 0.194388 6 C py 28 0.183909 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.917438D-02 + MO Center= 5.1D-01, -3.8D-01, 2.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.554988 2 C pz 33 -0.543007 6 C pz + 20 0.346914 3 H s 32 -0.334172 6 C py + 14 0.331560 2 C pz 17 0.286267 2 C py + 29 -0.284617 6 C pz 39 0.273734 9 H s + 22 -0.214741 4 H s 50 -0.208811 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.168611D-01 + MO Center= -2.7D-01, 1.4D-01, -2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.256611 10 C s 6 1.202269 1 C s + 39 -0.735797 9 H s 50 -0.664068 11 H s + 22 -0.660678 4 H s 20 -0.642135 3 H s + 30 0.608549 6 C s 52 -0.596214 12 H s + 24 -0.583889 5 H s 37 -0.497614 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.522197D-01 + MO Center= 8.0D-02, 1.8D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.884554 12 H s 24 0.857583 5 H s + 46 -0.795818 10 C px 39 -0.690459 9 H s + 50 -0.641381 11 H s 37 0.556899 8 H s + 8 0.469072 1 C py 30 -0.443590 6 C s + 22 -0.437055 4 H s 31 -0.432772 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.690929D-01 + MO Center= 5.1D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.013324 7 H s 37 -0.923228 8 H s + 24 0.735433 5 H s 32 0.670833 6 C py + 8 0.647428 1 C py 52 -0.495495 12 H s + 22 -0.438622 4 H s 50 0.396291 11 H s + 31 0.393610 6 C px 46 0.389385 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.823184D-01 + MO Center= -7.9D-01, 9.2D-02, -2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.797023 1 C s 45 -1.453224 10 C s + 22 -1.017573 4 H s 20 -0.847539 3 H s + 39 0.780942 9 H s 52 0.731398 12 H s + 24 -0.619870 5 H s 50 0.573555 11 H s + 7 -0.385086 1 C px 48 0.257462 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.900294D-01 + MO Center= -2.6D-01, 1.2D-01, -3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.932557 11 H s 39 0.920493 9 H s + 30 0.832576 6 C s 20 0.763055 3 H s + 48 0.708361 10 C pz 22 -0.663743 4 H s + 47 0.605050 10 C py 37 -0.566488 8 H s + 8 0.539893 1 C py 9 0.507131 1 C pz + + Vector 23 Occ=0.000000D+00 E= 1.993531D-01 + MO Center= 7.2D-01, -1.8D-01, 4.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.647507 6 C s 35 -0.988265 7 H s + 45 -0.977809 10 C s 37 -0.948463 8 H s + 52 0.754331 12 H s 50 0.584634 11 H s + 6 -0.576130 1 C s 22 0.543773 4 H s + 9 -0.481291 1 C pz 24 0.471288 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.088668D-01 + MO Center= -9.4D-01, 6.0D-02, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.205389 3 H s 9 0.969775 1 C pz + 39 -0.932200 9 H s 50 0.888126 11 H s + 22 -0.868558 4 H s 48 -0.736361 10 C pz + 47 -0.440618 10 C py 15 0.361128 2 C s + 45 -0.313411 10 C s 8 0.296320 1 C py + + Vector 25 Occ=0.000000D+00 E= 2.355437D-01 + MO Center= 1.7D-01, -2.7D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.104795 5 H s 52 -0.971066 12 H s + 35 -0.858763 7 H s 46 0.803823 10 C px + 8 0.675791 1 C py 37 0.670645 8 H s + 45 0.628856 10 C s 22 -0.617396 4 H s + 50 0.599416 11 H s 7 -0.507596 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.572164D-01 + MO Center= -2.6D-01, -4.0D-02, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.884676 2 C s 45 -1.103826 10 C s + 6 -1.083134 1 C s 47 1.006492 10 C py + 7 -0.988853 1 C px 30 -0.745697 6 C s + 16 -0.611873 2 C px 8 -0.571703 1 C py + 39 0.363888 9 H s 46 0.358672 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.450750D-01 + MO Center= 3.0D-01, -1.1D-01, 8.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797610 2 C py 16 1.386548 2 C px + 45 -1.287573 10 C s 7 1.271432 1 C px + 32 -1.233493 6 C py 47 1.166109 10 C py + 6 1.146477 1 C s 37 1.152199 8 H s + 35 -1.107509 7 H s 18 -0.754803 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352432D-01 + MO Center= 1.1D+00, -5.9D-01, 4.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.931662 6 C s 16 -2.581803 2 C px + 31 -2.456026 6 C px 15 -2.339171 2 C s + 17 1.324018 2 C py 32 1.154358 6 C py + 18 -1.144904 2 C pz 33 -0.990856 6 C pz + 8 -0.851339 1 C py 46 0.820306 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492702D-01 + MO Center= -4.4D-01, 1.2D-01, -1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.591105 10 C px 8 0.587399 1 C py + 42 0.469449 10 C px 4 -0.462300 1 C py + 47 -0.380441 10 C py 9 -0.369669 1 C pz + 23 0.361741 5 H s 51 0.354780 12 H s + 15 -0.345178 2 C s 27 -0.281029 6 C px + + + center of mass + -------------- + x = 0.16048754 y = -0.23510939 z = 0.10018102 + + moments of inertia (a.u.) + ------------------ + 207.922403319560 -23.344715015371 -21.409468806546 + -23.344715015371 245.976254365744 73.136235847150 + -21.409468806546 73.136235847150 339.887297297808 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.163443 -2.105067 -2.105067 4.046691 + 1 0 1 0 0.052797 3.598240 3.598240 -7.143682 + 1 0 0 1 -0.089463 -1.313680 -1.313680 2.537898 + + 2 2 0 0 -19.175746 -71.121822 -71.121822 123.067898 + 2 1 1 0 0.435170 -7.249735 -7.249735 14.934639 + 2 1 0 1 0.029811 -6.506291 -6.506291 13.042393 + 2 0 2 0 -19.492158 -60.118662 -60.118662 100.745166 + 2 0 1 1 -0.450880 22.945149 22.945149 -46.341179 + 2 0 0 2 -20.480262 -30.292103 -30.292103 40.103943 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258240 -1.552298 0.349112 -0.000258 0.000428 -0.003079 + 2 C 0.301364 -0.280022 0.249667 -0.001710 0.002785 -0.008862 + 3 H -2.910199 -2.092954 -1.548787 -0.001972 -0.001171 0.000244 + 4 H -3.681533 -0.272977 1.136118 0.001192 -0.000815 -0.001293 + 5 H -2.174432 -3.251788 1.508963 0.001258 0.002791 -0.001643 + 6 C 2.413276 -1.316170 1.117929 -0.001441 -0.000133 -0.009442 + 7 H 2.378758 -3.047775 2.188047 -0.002719 0.007470 0.000225 + 8 H 4.210005 -0.352145 0.916725 -0.001649 0.001080 -0.001391 + 9 H 0.056538 1.348310 -3.103440 0.009221 -0.024981 0.007638 + 10 C 0.369898 2.143751 -1.202912 -0.003001 0.005754 0.005680 + 11 H -1.021773 3.512754 -0.472366 0.001905 0.005082 0.012640 + 12 H 2.231540 3.041327 -1.170137 -0.000825 0.001710 -0.000717 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36471868083527 + neb: sum0,sum0_old= 1.4687521672762095E-002 1.8524275354174311E-002 1 T 0.10000000000000002 + + neb: Path Energy # 8 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36476248766260 + neb: 3 -156.33530781592742 + neb: 4 -156.27090061065360 + neb: 5 -156.20364373708617 + neb: 6 -156.20335849514424 + neb: 7 -156.27035171659259 + neb: 8 -156.33507103728635 + neb: 9 -156.36471868083527 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36476248766260 +C -1.285945 -0.659963 0.135192 +C 0.010150 0.117293 0.051888 +H -1.464924 -1.240477 -0.781599 +H -2.127963 0.016519 0.279590 +H -1.257579 -1.373352 0.965441 +C 1.241230 -0.722686 -0.074832 +H 1.323904 -1.447051 0.752796 +H 2.158285 -0.127074 -0.098010 +H 1.055441 -1.113965 -1.088792 +C 0.075284 1.438449 -0.053014 +H -0.804437 2.051702 0.050717 +H 1.031681 1.938758 -0.155825 + 12 + energy= -156.33530781592742 +C -1.272632 -0.687189 0.151024 +C 0.014794 0.103091 0.090774 +H -1.478251 -1.214669 -0.792383 +H -2.100611 -0.012639 0.346473 +H -1.233874 -1.446202 0.936294 +C 1.241483 -0.721926 -0.022661 +H 1.302225 -1.484594 0.789824 +H 2.166788 -0.135719 0.018026 +H 0.929343 -0.835212 -1.127891 +C 0.092522 1.405747 -0.135951 +H -0.768862 2.030270 -0.018449 +H 1.062202 1.877192 -0.251527 + 12 + energy= -156.27090061065360 +C -1.259977 -0.713830 0.157255 +C 0.031582 0.074239 0.083048 +H -1.495353 -1.195955 -0.799889 +H -2.071431 -0.036830 0.401298 +H -1.212661 -1.503853 0.909918 +C 1.259094 -0.727591 0.064628 +H 1.291064 -1.518090 0.858735 +H 2.182675 -0.144163 0.115944 +H 0.770658 -0.558424 -1.184800 +C 0.107931 1.371317 -0.222161 +H -0.735875 2.005167 -0.070822 +H 1.087423 1.826164 -0.329601 + 12 + energy= -156.20364373708617 +C -1.250332 -0.735301 0.156193 +C 0.071553 0.013557 0.028400 +H -1.510258 -1.186341 -0.803283 +H -2.047755 -0.050294 0.433265 +H -1.199853 -1.537870 0.893653 +C 1.291243 -0.741468 0.195545 +H 1.289778 -1.547318 0.930526 +H 2.199685 -0.152256 0.176773 +H 0.595032 -0.307946 -1.244955 +C 0.121917 1.345994 -0.307703 +H -0.710674 1.981500 -0.100367 +H 1.104789 1.795894 -0.374493 + 12 + energy= -156.20335849514424 +C -1.240599 -0.752580 0.161426 +C 0.115977 -0.065360 0.051406 +H -1.516126 -1.175977 -0.806244 +H -2.030973 -0.059556 0.453867 +H -1.196680 -1.563884 0.883772 +C 1.290529 -0.729621 0.319169 +H 1.291321 -1.571911 0.975375 +H 2.206636 -0.161521 0.215103 +H 0.456109 -0.061308 -1.319272 +C 0.142667 1.298968 -0.420511 +H -0.681298 1.950747 -0.128469 +H 1.117564 1.770154 -0.402070 + 12 + energy= -156.27035171659259 +C -1.229040 -0.768765 0.174061 +C 0.129328 -0.099613 0.135081 +H -1.516434 -1.158550 -0.810572 +H -2.014784 -0.077167 0.485706 +H -1.191307 -1.601826 0.867571 +C 1.282274 -0.714661 0.407811 +H 1.289129 -1.589613 1.016870 +H 2.210395 -0.168895 0.271391 +H 0.338643 0.210295 -1.417359 +C 0.167835 1.211100 -0.520987 +H -0.640127 1.908594 -0.178882 +H 1.129214 1.727253 -0.447137 + 12 + energy= -156.33507103728635 +C -1.213270 -0.792634 0.183368 +C 0.141246 -0.121854 0.158671 +H -1.523893 -1.133774 -0.815498 +H -1.986653 -0.107145 0.538578 +H -1.174944 -1.658331 0.837481 +C 1.280434 -0.704462 0.501191 +H 1.278214 -1.604511 1.080466 +H 2.218455 -0.177043 0.367463 +H 0.191968 0.478303 -1.525262 +C 0.183875 1.156775 -0.590720 +H -0.590968 1.873530 -0.227777 +H 1.150663 1.669297 -0.524407 + 12 + energy= -156.36471868083527 +C -1.195009 -0.821441 0.184742 +C 0.159475 -0.148181 0.132118 +H -1.540011 -1.107543 -0.819583 +H -1.948183 -0.144453 0.601208 +H -1.150659 -1.720772 0.798508 +C 1.277050 -0.696487 0.591582 +H 1.258784 -1.612813 1.157864 +H 2.227838 -0.186347 0.485110 +H 0.029919 0.713495 -1.642269 +C 0.195741 1.134424 -0.636553 +H -0.540699 1.858868 -0.249965 +H 1.180880 1.609400 -0.619210 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 171 2.7578412280060333E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 8 -156.302972 -156.203644 -156.373243 -156.203358 0.27578 0.00337 0.00371 0.30259 4697.8 + + + neb: iteration # 9 9 + neb: using fixed point + neb: ||,= 0.13229560184175201 0.15898286568927217 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 318.1 + Time prior to 1st pass: 318.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.924D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3654035059 -2.76D+02 2.73D-04 1.29D-04 319.7 + d= 0,ls=0.0,diis 2 -156.3654278157 -2.43D-05 5.73D-05 2.71D-06 320.0 + d= 0,ls=0.0,diis 3 -156.3654279491 -1.33D-07 2.39D-05 2.75D-06 320.3 + d= 0,ls=0.0,diis 4 -156.3654282893 -3.40D-07 5.12D-06 3.16D-08 320.6 + d= 0,ls=0.0,diis 5 -156.3654282909 -1.66D-09 2.25D-06 2.40D-08 320.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3654282942 -3.25D-09 3.79D-07 2.44D-10 321.2 + d= 0,ls=0.0,diis 7 -156.3654282942 -3.83D-11 1.09D-07 7.34D-12 321.5 + + + Total DFT energy = -156.365428294215 + One electron energy = -446.279325630541 + Coulomb energy = 194.419291327516 + Exchange-Corr. energy = -24.609329790242 + Nuclear repulsion energy = 120.103935799052 + + Numeric. integr. density = 31.999999473667 + + Total iterative time = 3.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009711D+01 + MO Center= 7.5D-02, 1.4D+00, -5.2D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985216 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.087579D-01 + MO Center= 5.7D-02, 2.8D-02, 2.8D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333069 2 C s 30 0.250831 6 C s + 6 0.224666 1 C s 45 0.192997 10 C s + 11 0.170926 2 C s 10 -0.162818 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.919439D-01 + MO Center= -3.1D-01, -5.9D-01, 4.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.513673 1 C s 30 -0.405005 6 C s + 1 -0.167474 1 C s 2 0.158127 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784477D-01 + MO Center= 2.2D-01, 4.0D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415407 10 C s 30 -0.350394 6 C s + 6 -0.208860 1 C s 13 0.200209 2 C py + 41 0.173704 10 C s 40 -0.165338 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.175318D-01 + MO Center= 6.0D-02, 4.1D-01, 9.2D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471196 2 C s 45 -0.275185 10 C s + 43 -0.208168 10 C py 30 -0.206186 6 C s + 6 -0.186123 1 C s 3 0.151568 1 C px + 27 -0.150185 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.516342D-01 + MO Center= 6.2D-02, 3.2D-01, 3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.259873 10 C px 12 0.191417 2 C px + 46 0.165312 10 C px 4 -0.164327 1 C py + 28 0.153657 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.449880D-01 + MO Center= 7.5D-02, 1.8D-01, -3.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228377 2 C py 43 -0.225912 10 C py + 27 0.200096 6 C px 3 -0.180777 1 C px + 17 0.158130 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.391663D-01 + MO Center= 1.7D-01, -6.0D-01, -3.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.264280 6 C pz 5 0.193859 1 C pz + 33 0.191498 6 C pz 38 -0.171251 9 H s + 39 -0.150128 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.903026D-01 + MO Center= -4.5D-01, -9.2D-01, -3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.313578 1 C pz 9 0.249588 1 C pz + 29 -0.228292 6 C pz 19 -0.201050 3 H s + 33 -0.187025 6 C pz 20 -0.185742 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.702933D-01 + MO Center= -6.4D-01, -3.5D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.286487 1 C py 8 0.227365 1 C py + 21 0.197148 4 H s 42 0.186360 10 C px + 22 0.184174 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.561028D-01 + MO Center= 6.8D-01, -3.4D-01, -4.5D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.266693 6 C py 13 -0.230822 2 C py + 32 0.217817 6 C py 43 0.203155 10 C py + 37 0.195611 8 H s 36 0.191653 8 H s + 3 0.161986 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.324420D-01 + MO Center= 9.2D-02, 2.5D-01, -3.4D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.286401 2 C px 3 -0.212429 1 C px + 27 -0.208847 6 C px 16 0.201670 2 C px + 28 0.183714 6 C py 42 -0.183577 10 C px + 7 -0.173926 1 C px 50 0.173421 11 H s + 31 -0.159560 6 C px 46 -0.156170 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.400067D-01 + MO Center= 3.7D-02, 6.3D-01, -3.2D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375905 10 C pz 44 0.348174 10 C pz + 18 0.315037 2 C pz 14 0.308475 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.885805D-02 + MO Center= -1.1D-02, 5.5D-01, -2.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639538 10 C pz 18 0.633210 2 C pz + 14 0.377587 2 C pz 20 0.350374 3 H s + 44 -0.336336 10 C pz 39 0.276749 9 H s + 24 -0.211035 5 H s 35 -0.204985 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.171061D-01 + MO Center= 7.9D-02, -4.9D-01, -3.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.247029 6 C s 6 1.212070 1 C s + 39 -0.716185 9 H s 24 -0.664705 5 H s + 35 -0.660206 7 H s 20 -0.639222 3 H s + 45 0.615951 10 C s 37 -0.605268 8 H s + 22 -0.595648 4 H s 52 -0.506708 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.528555D-01 + MO Center= 2.9D-01, -2.1D-01, 3.3D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.880410 8 H s 22 0.841459 4 H s + 32 -0.728973 6 C py 39 -0.677650 9 H s + 35 -0.661478 7 H s 8 -0.648575 1 C py + 52 0.560154 12 H s 47 -0.476449 10 C py + 24 -0.466623 5 H s 45 -0.443994 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.690217D-01 + MO Center= -1.9D-01, 7.1D-01, 8.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.013862 11 H s 52 -0.925625 12 H s + 46 0.844423 10 C px 22 0.739656 4 H s + 7 0.676746 1 C px 37 -0.488054 8 H s + 31 0.483374 6 C px 24 -0.440452 5 H s + 35 0.382964 7 H s 16 0.344955 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.825350D-01 + MO Center= -2.1D-01, -9.1D-01, 1.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.799101 1 C s 30 -1.472286 6 C s + 24 -0.981499 5 H s 20 -0.854793 3 H s + 39 0.776682 9 H s 37 0.721085 8 H s + 22 -0.644742 4 H s 35 0.613705 7 H s + 8 -0.300258 1 C py 16 0.273488 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.899558D-01 + MO Center= 8.3D-02, -4.5D-01, -1.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.942316 6 C pz 39 0.924613 9 H s + 45 0.880511 10 C s 35 -0.871230 7 H s + 20 0.757287 3 H s 9 0.728902 1 C pz + 24 -0.676405 5 H s 52 -0.582496 12 H s + 50 -0.540794 11 H s 18 -0.468016 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.995327D-01 + MO Center= 2.1D-01, 6.2D-01, 1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.614816 10 C s 50 -0.968390 11 H s + 30 -0.954242 6 C s 52 -0.923210 12 H s + 37 0.745378 8 H s 35 0.602142 7 H s + 6 -0.569206 1 C s 24 0.568295 5 H s + 9 -0.537301 1 C pz 33 -0.490828 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.087436D-01 + MO Center= -2.3D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.176981 3 H s 9 1.013412 1 C pz + 39 -0.960167 9 H s 35 0.905519 7 H s + 33 -0.885280 6 C pz 24 -0.865163 5 H s + 15 0.356010 2 C s 30 -0.297018 6 C s + 22 -0.264812 4 H s 5 0.261778 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.355331D-01 + MO Center= -1.0D-01, 2.4D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.100945 4 H s 37 -0.975093 8 H s + 8 -0.863960 1 C py 32 0.855877 6 C py + 50 -0.854959 11 H s 52 0.670829 12 H s + 46 -0.629348 10 C px 30 0.625236 6 C s + 24 -0.613879 5 H s 35 0.598222 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.570665D-01 + MO Center= -7.8D-02, -3.6D-01, -3.0D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.878804 2 C s 30 -1.099984 6 C s + 6 -1.086703 1 C s 31 1.086448 6 C px + 7 -0.991064 1 C px 45 -0.743959 10 C s + 17 -0.699288 2 C py 8 -0.563263 1 C py + 47 0.371487 10 C py 39 0.368618 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.449075D-01 + MO Center= 1.2D-01, 2.0D-01, -5.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.374923 2 C px 46 -1.498647 10 C px + 30 -1.270011 6 C s 52 1.155371 12 H s + 6 1.141434 1 C s 50 -1.106161 11 H s + 7 0.971946 1 C px 31 0.970783 6 C px + 32 -0.956449 6 C py 8 0.905296 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.344464D-01 + MO Center= 7.3D-02, 1.2D+00, -4.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.109079 2 C py 45 -2.934476 10 C s + 47 2.868178 10 C py 15 2.339117 2 C s + 31 -0.910527 6 C px 7 0.842854 1 C px + 37 0.653615 8 H s 22 0.601544 4 H s + 6 0.452364 1 C s 8 -0.444123 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.496337D-01 + MO Center= -2.3D-02, -6.1D-01, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.635990 6 C px 8 0.506826 1 C py + 7 -0.485035 1 C px 27 -0.470077 6 C px + 3 0.432736 1 C px 21 -0.361465 4 H s + 36 -0.355499 8 H s 15 0.339789 2 C s + 43 0.322710 10 C py 4 -0.310935 1 C py + + + center of mass + -------------- + x = 0.01247746 y = 0.02831892 z = 0.02399902 + + moments of inertia (a.u.) + ------------------ + 197.131524719587 -4.454105646427 16.251386899576 + -4.454105646427 213.524674495145 5.997863755229 + 16.251386899576 5.997863755229 383.635085341073 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.026542 -0.149404 -0.149404 0.272265 + 1 0 1 0 -0.191157 0.117401 0.117401 -0.425960 + 1 0 0 1 -0.021500 -0.308335 -0.308335 0.595170 + + 2 2 0 0 -18.908619 -74.959970 -74.959970 131.011320 + 2 1 1 0 0.192795 -1.450339 -1.450339 3.093474 + 2 1 0 1 -0.075627 5.118494 5.118494 -10.312615 + 2 0 2 0 -19.469181 -68.734212 -68.734212 117.999243 + 2 0 1 1 -0.150454 1.795496 1.795496 -3.741447 + 2 0 0 2 -20.676003 -16.734049 -16.734049 12.792095 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430493 -1.247363 0.259442 0.001146 -0.001697 -0.002324 + 2 C 0.016434 0.226436 0.107760 0.002486 -0.004802 -0.004403 + 3 H -2.766851 -2.340943 -1.477912 -0.002262 -0.001395 -0.000308 + 4 H -4.022873 0.029870 0.534083 0.003354 -0.000595 -0.000621 + 5 H -2.374966 -2.601696 1.824131 0.000400 0.000399 -0.001574 + 6 C 2.343661 -1.362686 -0.144475 0.001335 -0.002359 0.005667 + 7 H 2.497672 -2.742484 1.410167 0.001979 0.004452 0.012166 + 8 H 4.077998 -0.238850 -0.176600 0.001045 -0.001706 0.000460 + 9 H 2.003426 -2.107890 -2.054584 -0.015703 0.020420 -0.004678 + 10 C 0.141811 2.722418 -0.097477 0.001571 -0.004871 -0.007638 + 11 H -1.522404 3.881519 0.085931 0.004039 -0.005300 0.003721 + 12 H 1.951788 3.661681 -0.301548 0.000610 -0.002546 -0.000470 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36542829421501 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 322.2 + Time prior to 1st pass: 322.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.936D+05 #integrals = 8.834D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3374254245 -2.77D+02 5.38D-04 5.12D-04 323.0 + d= 0,ls=0.0,diis 2 -156.3375270845 -1.02D-04 1.73D-04 3.29D-05 323.3 + d= 0,ls=0.0,diis 3 -156.3375279169 -8.32D-07 7.77D-05 3.10D-05 323.6 + d= 0,ls=0.0,diis 4 -156.3375318028 -3.89D-06 9.64D-06 1.85D-07 323.9 + d= 0,ls=0.0,diis 5 -156.3375318169 -1.41D-08 5.27D-06 9.95D-08 324.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3375318296 -1.27D-08 1.40D-06 5.74D-09 324.5 + d= 0,ls=0.0,diis 7 -156.3375318304 -8.33D-10 2.84D-07 5.29D-11 324.8 + + + Total DFT energy = -156.337531830424 + One electron energy = -447.460438236098 + Coulomb energy = 195.002293208754 + Exchange-Corr. energy = -24.603636867747 + Nuclear repulsion energy = 120.724250064667 + + Numeric. integr. density = 31.999972641748 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009221D+01 + MO Center= 9.2D-02, 1.4D+00, -1.3D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985361 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.173140D-01 + MO Center= 1.1D-01, -5.0D-03, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.349151 2 C s 30 0.254653 6 C s + 6 0.206022 1 C s 45 0.177111 10 C s + 11 0.167853 2 C s 10 -0.164245 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.946313D-01 + MO Center= -5.4D-01, -5.5D-01, 8.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548275 1 C s 30 -0.336482 6 C s + 1 -0.178774 1 C s 2 0.168883 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.760848D-01 + MO Center= 3.5D-01, 4.2D-01, -3.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.416337 10 C s 30 0.388107 6 C s + 13 -0.201412 2 C py 41 -0.172433 10 C s + 40 0.165308 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.167941D-01 + MO Center= 1.8D-01, 2.6D-01, 2.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.474220 2 C s 45 -0.267083 10 C s + 30 -0.236268 6 C s 43 -0.191855 10 C py + 6 -0.186421 1 C s 27 -0.163662 6 C px + 3 0.150864 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.614531D-01 + MO Center= 3.2D-01, -2.8D-01, 3.7D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.212290 6 C pz 42 -0.172205 10 C px + 34 0.162294 7 H s 33 0.160227 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.454672D-01 + MO Center= 7.7D-03, 2.5D-01, 4.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.236351 10 C py 13 0.229119 2 C py + 3 -0.186561 1 C px 27 0.184630 6 C px + 17 0.168811 2 C py 45 -0.167023 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.373073D-01 + MO Center= -7.8D-02, 4.1D-02, -3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.217682 10 C px 29 0.173763 6 C pz + 5 0.164502 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.933675D-01 + MO Center= -6.4D-01, -7.8D-01, -6.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311423 1 C pz 9 0.248578 1 C pz + 19 -0.216265 3 H s 20 -0.201090 3 H s + 29 -0.192181 6 C pz 33 -0.164283 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.722203D-01 + MO Center= -5.5D-01, 6.5D-03, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.283189 1 C py 8 0.224175 1 C py + 42 0.201664 10 C px 21 0.175547 4 H s + 23 -0.170210 5 H s 24 -0.168127 5 H s + 22 0.160140 4 H s 51 0.157166 12 H s + 52 0.156748 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.507785D-01 + MO Center= 5.1D-01, -3.6D-01, 7.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.235406 1 C px 37 0.217546 8 H s + 36 0.199110 8 H s 28 0.198036 6 C py + 27 0.190191 6 C px 7 0.179920 1 C px + 13 -0.175762 2 C py 12 -0.165948 2 C px + 32 0.163624 6 C py 31 0.155322 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.251560D-01 + MO Center= 3.2D-01, 5.1D-02, -2.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.254383 6 C py 12 0.249008 2 C px + 32 0.202017 6 C py 16 0.187480 2 C px + 50 0.170851 11 H s 27 -0.157979 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.321556D-01 + MO Center= 1.0D-01, 6.1D-01, -1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.373898 10 C pz 44 0.344605 10 C pz + 18 0.312455 2 C pz 14 0.291129 2 C pz + 39 0.155125 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.764788D-02 + MO Center= -4.0D-02, 5.1D-01, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.652576 2 C pz 48 -0.621564 10 C pz + 20 0.421432 3 H s 14 0.377257 2 C pz + 39 0.324779 9 H s 44 -0.320042 10 C pz + 6 -0.160719 1 C s 9 0.151590 1 C pz + 24 -0.151349 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.040823D-01 + MO Center= 4.8D-01, -8.0D-01, -1.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.267337 6 C s 39 -0.958183 9 H s + 6 0.893950 1 C s 35 -0.746657 7 H s + 24 -0.600189 5 H s 20 -0.518135 3 H s + 45 0.441816 10 C s 32 -0.397393 6 C py + 37 -0.363069 8 H s 52 -0.358128 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.433276D-01 + MO Center= 2.8D-01, 1.2D-01, -1.9D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.974387 4 H s 37 0.945925 8 H s + 6 -0.872412 1 C s 52 0.671563 12 H s + 32 -0.580244 6 C py 39 -0.579696 9 H s + 45 -0.558422 10 C s 31 -0.513680 6 C px + 47 -0.494313 10 C py 35 -0.421148 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.695558D-01 + MO Center= -1.5D-01, 6.6D-01, 7.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.017068 11 H s 52 -0.877085 12 H s + 22 0.847046 4 H s 46 0.828062 10 C px + 7 0.729028 1 C px 37 -0.557784 8 H s + 35 0.471562 7 H s 31 0.443227 6 C px + 33 -0.356678 6 C pz 16 0.286467 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.761733D-01 + MO Center= -2.3D-01, -1.1D+00, 2.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.420007 5 H s 6 -1.211512 1 C s + 39 -0.955032 9 H s 30 0.923514 6 C s + 33 -0.664203 6 C pz 8 0.653072 1 C py + 37 -0.622427 8 H s 9 -0.412593 1 C pz + 20 0.389119 3 H s 35 0.339943 7 H s + + Vector 22 Occ=0.000000D+00 E= 1.824847D-01 + MO Center= -1.6D-01, -6.1D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.388805 1 C s 20 -1.142126 3 H s + 35 1.072541 7 H s 33 -0.729841 6 C pz + 45 -0.661855 10 C s 30 -0.609574 6 C s + 52 0.567753 12 H s 22 -0.560076 4 H s + 9 -0.523982 1 C pz 50 0.396351 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.018758D-01 + MO Center= 6.1D-01, 7.8D-01, 9.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.675402 10 C s 30 -1.257456 6 C s + 50 -1.026060 11 H s 52 -0.993126 12 H s + 37 0.926099 8 H s 35 0.654363 7 H s + 33 -0.472169 6 C pz 17 -0.464934 2 C py + 6 -0.441252 1 C s 47 0.372663 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.104821D-01 + MO Center= -6.8D-01, -9.4D-01, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.314519 3 H s 9 1.134311 1 C pz + 24 -0.822303 5 H s 35 0.710154 7 H s + 39 -0.687505 9 H s 22 -0.654961 4 H s + 33 -0.616341 6 C pz 15 0.508357 2 C s + 30 -0.498287 6 C s 37 0.336860 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.365693D-01 + MO Center= -2.1D-01, 2.4D-01, 1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.064437 4 H s 50 -0.971749 11 H s + 8 -0.857051 1 C py 37 -0.840013 8 H s + 32 0.822388 6 C py 24 -0.728993 5 H s + 30 0.694955 6 C s 35 0.694739 7 H s + 46 -0.648305 10 C px 52 0.622476 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.608781D-01 + MO Center= -1.9D-01, -3.7D-01, 4.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.885255 2 C s 6 -1.158973 1 C s + 31 1.090070 6 C px 30 -1.025649 6 C s + 7 -1.013264 1 C px 17 -0.721494 2 C py + 45 -0.719386 10 C s 8 -0.640751 1 C py + 47 0.361193 10 C py 37 -0.352938 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.425833D-01 + MO Center= 2.2D-01, 2.0D-01, -3.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.354603 2 C px 46 -1.483653 10 C px + 30 -1.388826 6 C s 52 1.187160 12 H s + 6 1.121154 1 C s 50 -1.076058 11 H s + 31 1.041330 6 C px 7 0.920976 1 C px + 32 -0.918133 6 C py 8 0.868065 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.244982D-01 + MO Center= 9.9D-02, 1.1D+00, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.061199 2 C py 45 -2.968494 10 C s + 47 2.773071 10 C py 15 2.340678 2 C s + 31 -0.879963 6 C px 7 0.821327 1 C px + 37 0.634714 8 H s 22 0.534537 4 H s + 48 -0.497850 10 C pz 6 0.473535 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.497377D-01 + MO Center= -4.2D-02, -6.6D-01, 6.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.692252 6 C px 8 0.577639 1 C py + 27 -0.482300 6 C px 7 -0.443351 1 C px + 3 0.425753 1 C px 15 0.365103 2 C s + 21 -0.360519 4 H s 36 -0.336843 8 H s + 4 -0.320272 1 C py 43 0.304725 10 C py + + + center of mass + -------------- + x = 0.02504453 y = 0.00218666 z = 0.03371135 + + moments of inertia (a.u.) + ------------------ + 193.995616116956 -8.550055838149 13.789840361087 + -8.550055838149 212.275530296671 15.646458669730 + 13.789840361087 15.646458669730 376.268844737154 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.053659 -0.323199 -0.323199 0.592740 + 1 0 1 0 -0.190664 0.450849 0.450849 -1.092363 + 1 0 0 1 -0.008718 -0.425782 -0.425782 0.842845 + + 2 2 0 0 -19.016032 -73.984055 -73.984055 128.952079 + 2 1 1 0 0.385612 -2.854233 -2.854233 6.094079 + 2 1 0 1 0.115484 4.341120 4.341120 -8.566757 + 2 0 2 0 -19.892950 -67.240873 -67.240873 114.588796 + 2 0 1 1 -0.415169 4.743465 4.743465 -9.902100 + 2 0 0 2 -20.579699 -17.210389 -17.210389 13.841079 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.405667 -1.299441 0.291762 0.002308 -0.003627 -0.004577 + 2 C 0.022745 0.203390 0.187116 0.006910 -0.011692 -0.013196 + 3 H -2.792513 -2.289931 -1.498800 -0.003745 -0.002299 -0.000487 + 4 H -3.971824 -0.026825 0.665869 0.006836 -0.000917 -0.001230 + 5 H -2.328051 -2.744253 1.767671 0.000358 0.000275 -0.002521 + 6 C 2.344172 -1.360604 -0.049564 0.003633 -0.005267 0.015738 + 7 H 2.453947 -2.817324 1.472084 0.004081 0.005657 0.027783 + 8 H 4.093498 -0.255782 0.049265 0.003490 -0.001921 0.002366 + 9 H 1.770495 -1.576515 -2.119147 -0.036428 0.042188 -0.015879 + 10 C 0.174257 2.662180 -0.254529 0.002945 -0.008998 -0.015506 + 11 H -1.456768 3.842703 -0.053688 0.008060 -0.009376 0.008045 + 12 H 2.010910 3.542415 -0.489121 0.001551 -0.004025 -0.000536 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.33753183042384 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 325.4 + Time prior to 1st pass: 325.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.866D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + Grid integrated density: 32.000032246930 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2737126868 -2.77D+02 6.30D-04 6.19D-04 326.3 + Grid integrated density: 32.000032250744 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2738486033 -1.36D-04 1.79D-04 2.46D-05 326.6 + Grid integrated density: 32.000032249690 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2738489207 -3.17D-07 8.70D-05 2.85D-05 326.9 + Grid integrated density: 32.000032253329 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2738525836 -3.66D-06 1.68D-05 5.29D-07 327.2 + Grid integrated density: 32.000032252734 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2738526593 -7.57D-08 6.05D-06 6.18D-08 327.5 + Grid integrated density: 32.000032253413 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2738526659 -6.69D-09 2.47D-06 2.13D-08 327.8 + Grid integrated density: 32.000032253237 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2738526689 -2.95D-09 6.45D-07 3.55D-10 328.1 + + + Total DFT energy = -156.273852668898 + One electron energy = -447.433105141322 + Coulomb energy = 194.940850130417 + Exchange-Corr. energy = -24.555932138738 + Nuclear repulsion energy = 120.774334480744 + + Numeric. integr. density = 32.000032253237 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008572D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985481 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.283584D-01 + MO Center= 1.5D-01, -3.5D-02, -3.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.391634 2 C s 30 0.231078 6 C s + 6 0.189165 1 C s 10 -0.168700 2 C s + 11 0.165532 2 C s 45 0.153796 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.983721D-01 + MO Center= -6.7D-01, -5.3D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563179 1 C s 30 -0.271032 6 C s + 1 -0.184493 1 C s 2 0.174649 1 C s + 12 -0.150745 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.704424D-01 + MO Center= 4.2D-01, 4.1D-01, -1.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.414532 10 C s 30 0.400423 6 C s + 13 -0.202913 2 C py 41 -0.169073 10 C s + 40 0.163458 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.232312D-01 + MO Center= 4.1D-01, 4.3D-02, 7.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467850 2 C s 30 -0.285326 6 C s + 45 -0.267623 10 C s 6 -0.178840 1 C s + 27 -0.176905 6 C px 43 -0.159762 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.703103D-01 + MO Center= 1.2D-01, -2.3D-01, -8.7D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.173886 10 C px 29 -0.172955 6 C pz + 12 0.164956 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.473157D-01 + MO Center= 1.7D-02, 1.7D-01, 6.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222432 10 C py 13 0.216430 2 C py + 27 0.191939 6 C px 45 -0.191810 10 C s + 17 0.172348 2 C py 3 -0.164886 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.287909D-01 + MO Center= -4.5D-01, -1.0D-01, 7.4D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.251584 1 C pz 9 0.193686 1 C pz + 42 0.181150 10 C px 23 0.158230 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.893632D-01 + MO Center= -4.7D-01, -3.5D-01, -8.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.224123 1 C pz 19 -0.183187 3 H s + 9 0.182188 1 C pz 29 -0.176825 6 C pz + 43 0.175280 10 C py 20 -0.171220 3 H s + 4 0.161438 1 C py 33 -0.157573 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.730629D-01 + MO Center= -2.9D-01, 1.3D-02, 1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244210 1 C py 42 0.222517 10 C px + 8 0.195095 1 C py 23 -0.173450 5 H s + 24 -0.167736 5 H s 51 0.160215 12 H s + 46 0.156081 10 C px 21 0.155119 4 H s + 52 0.154892 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.523293D-01 + MO Center= 3.0D-01, -1.9D-01, 9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.255343 1 C px 12 -0.201213 2 C px + 37 0.200762 8 H s 7 0.198991 1 C px + 27 0.195544 6 C px 36 0.176492 8 H s + 31 0.151065 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.260951D-01 + MO Center= 3.4D-01, -1.5D-01, -4.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.249344 6 C py 12 0.205476 2 C px + 32 0.195407 6 C py 39 -0.184691 9 H s + 14 0.165564 2 C pz 16 0.158979 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.053542D-01 + MO Center= 3.3D-01, 4.6D-01, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.387687 10 C pz 44 0.338731 10 C pz + 18 0.276735 2 C pz 33 -0.233870 6 C pz + 14 0.226924 2 C pz 39 0.210073 9 H s + 29 -0.191604 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.400004D-02 + MO Center= -1.9D-02, 3.6D-01, -2.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.693466 2 C pz 48 -0.561322 10 C pz + 39 0.517814 9 H s 20 0.467253 3 H s + 14 0.379388 2 C pz 44 -0.280278 10 C pz + 6 -0.200996 1 C s 45 0.178739 10 C s + 9 0.161007 1 C pz + + Vector 18 Occ=0.000000D+00 E= 4.562175D-02 + MO Center= 8.7D-01, -6.7D-01, -5.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.017512 9 H s 30 -0.921890 6 C s + 33 0.475678 6 C pz 35 0.474959 7 H s + 32 0.315419 6 C py 6 -0.274409 1 C s + 45 -0.239424 10 C s 24 0.234235 5 H s + 29 0.226043 6 C pz 15 -0.201507 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.335739D-01 + MO Center= -1.1D-01, 5.9D-02, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.389133 1 C s 22 -0.920426 4 H s + 37 -0.853333 8 H s 52 -0.711178 12 H s + 24 -0.648635 5 H s 45 0.623631 10 C s + 31 0.514899 6 C px 30 0.505968 6 C s + 47 0.498987 10 C py 20 -0.457563 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.614999D-01 + MO Center= 5.1D-01, -8.8D-01, 4.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.160239 7 H s 24 0.920088 5 H s + 37 -0.779225 8 H s 33 -0.726431 6 C pz + 32 0.706291 6 C py 8 0.659644 1 C py + 39 -0.504959 9 H s 9 -0.329916 1 C pz + 22 -0.326481 4 H s 52 -0.299462 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.691014D-01 + MO Center= -6.6D-01, 3.5D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.014101 4 H s 50 0.896978 11 H s + 52 -0.824768 12 H s 7 0.803543 1 C px + 24 -0.788191 5 H s 46 0.744909 10 C px + 8 -0.456947 1 C py 31 0.346967 6 C px + 16 0.294024 2 C px 37 -0.255804 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.797353D-01 + MO Center= -2.2D-01, -7.3D-01, 7.3D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.700567 1 C s 20 -1.130176 3 H s + 30 -0.967397 6 C s 35 0.863717 7 H s + 24 -0.729420 5 H s 37 0.626619 8 H s + 45 -0.499518 10 C s 52 0.481003 12 H s + 33 -0.466828 6 C pz 22 -0.445649 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.010429D-01 + MO Center= 7.0D-01, 4.3D-01, 4.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.507828 6 C s 45 -1.405012 10 C s + 37 -0.988805 8 H s 50 0.926473 11 H s + 52 0.897241 12 H s 35 -0.742815 7 H s + 15 -0.560840 2 C s 20 -0.552707 3 H s + 17 0.463945 2 C py 47 -0.441287 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.088359D-01 + MO Center= -1.0D+00, -3.4D-01, -1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.282978 3 H s 9 1.164141 1 C pz + 45 -1.107481 10 C s 22 -0.824766 4 H s + 24 -0.816735 5 H s 50 0.612627 11 H s + 52 0.558680 12 H s 15 0.438600 2 C s + 18 -0.416200 2 C pz 39 -0.342355 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.408313D-01 + MO Center= -9.6D-02, 3.0D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.058272 11 H s 22 -0.940858 4 H s + 37 0.833039 8 H s 32 -0.817308 6 C py + 8 0.811827 1 C py 24 0.770807 5 H s + 35 -0.738871 7 H s 46 0.736168 10 C px + 52 -0.715439 12 H s 30 -0.568650 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.561087D-01 + MO Center= -3.0D-01, -3.6D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.873831 2 C s 6 -1.232854 1 C s + 7 -1.046238 1 C px 31 1.010454 6 C px + 30 -0.847151 6 C s 45 -0.743278 10 C s + 17 -0.687675 2 C py 8 -0.652706 1 C py + 50 0.438876 11 H s 37 -0.353387 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.470951D-01 + MO Center= 3.5D-01, 1.5D-01, -2.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.388292 2 C px 30 -1.492371 6 C s + 46 -1.425322 10 C px 52 1.142230 12 H s + 31 1.135635 6 C px 6 1.045897 1 C s + 32 -1.034484 6 C py 50 -1.016135 11 H s + 15 0.878208 2 C s 7 0.858696 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.163763D-01 + MO Center= 1.3D-01, 1.1D+00, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.984263 2 C py 45 -2.855504 10 C s + 47 2.621704 10 C py 15 2.133481 2 C s + 31 -0.976284 6 C px 7 0.777064 1 C px + 37 0.674024 8 H s 18 -0.622224 2 C pz + 48 -0.619080 10 C pz 22 0.490669 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.482831D-01 + MO Center= -9.9D-02, -5.9D-01, 8.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.628143 6 C px 8 0.595906 1 C py + 27 -0.483427 6 C px 7 -0.400724 1 C px + 3 0.397989 1 C px 21 -0.367540 4 H s + 4 -0.341265 1 C py 43 0.339652 10 C py + 23 0.308012 5 H s 36 -0.304820 8 H s + + + center of mass + -------------- + x = 0.04882970 y = -0.03403637 z = 0.03068863 + + moments of inertia (a.u.) + ------------------ + 192.646300609331 -11.198610959950 8.588649536771 + -11.198610959950 214.314958744762 26.271051906708 + 8.588649536771 26.271051906708 371.836412306194 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.105329 -0.652309 -0.652309 1.199289 + 1 0 1 0 -0.224857 0.895617 0.895617 -2.016091 + 1 0 0 1 0.050528 -0.357617 -0.357617 0.765762 + + 2 2 0 0 -19.176143 -73.650204 -73.650204 128.124264 + 2 1 1 0 0.587176 -3.800279 -3.800279 8.187734 + 2 1 0 1 0.310911 2.807077 2.807077 -5.303244 + 2 0 2 0 -20.429802 -66.151408 -66.151408 111.873015 + 2 0 1 1 -0.634365 7.930009 7.930009 -16.494383 + 2 0 0 2 -20.628431 -18.140144 -18.140144 15.651857 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.381523 -1.350544 0.302022 0.002584 -0.004801 -0.004561 + 2 C 0.054487 0.149490 0.167401 0.016755 -0.025728 -0.024226 + 3 H -2.827484 -2.256076 -1.513291 -0.002722 -0.001125 0.000126 + 4 H -3.915123 -0.071996 0.769898 0.007191 -0.001216 -0.001316 + 5 H -2.286540 -2.852890 1.717525 -0.000777 -0.000440 -0.002453 + 6 C 2.380395 -1.375202 0.111363 0.007203 -0.005031 0.043312 + 7 H 2.433848 -2.882642 1.606274 0.004811 0.003965 0.034687 + 8 H 4.125584 -0.272708 0.235479 0.004556 -0.001504 0.002771 + 9 H 1.465391 -1.044721 -2.213136 -0.057212 0.061169 -0.037404 + 10 C 0.203458 2.597035 -0.421417 0.004360 -0.010178 -0.022315 + 11 H -1.396122 3.793717 -0.156142 0.011080 -0.010288 0.011518 + 12 H 2.058831 3.446550 -0.637057 0.002173 -0.004823 -0.000137 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.27385266889831 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 328.7 + Time prior to 1st pass: 328.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.955D+05 #integrals = 8.852D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2055989625 -2.77D+02 4.37D-04 3.20D-04 329.4 + d= 0,ls=0.0,diis 2 -156.2056584949 -5.95D-05 1.88D-04 1.06D-05 329.7 + d= 0,ls=0.0,diis 3 -156.2056553574 3.14D-06 1.38D-04 3.46D-05 330.0 + d= 0,ls=0.0,diis 4 -156.2056601649 -4.81D-06 3.80D-05 4.90D-06 330.3 + d= 0,ls=0.0,diis 5 -156.2056608933 -7.28D-07 9.33D-06 6.12D-08 330.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2056609030 -9.67D-09 3.05D-06 2.47D-08 330.8 + d= 0,ls=0.0,diis 7 -156.2056609066 -3.65D-09 3.48D-06 2.82D-09 331.1 + + + Total DFT energy = -156.205660906618 + One electron energy = -446.346248519638 + Coulomb energy = 194.361515365916 + Exchange-Corr. energy = -24.525627675759 + Nuclear repulsion energy = 120.304699922862 + + Numeric. integr. density = 31.999985124840 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008644D+01 + MO Center= 1.2D-01, 1.3D+00, -3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985574 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.370858D-01 + MO Center= 1.3D-01, -5.1D-02, -7.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.455949 2 C s 6 0.191877 1 C s + 10 -0.175713 2 C s 11 0.166484 2 C s + 30 0.165670 6 C s + + Vector 6 Occ=2.000000D+00 E=-7.023599D-01 + MO Center= -7.2D-01, -5.1D-01, 9.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563256 1 C s 30 -0.198464 6 C s + 1 -0.186070 1 C s 2 0.176870 1 C s + 12 -0.151454 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.636109D-01 + MO Center= 5.1D-01, 3.0D-01, 2.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.401198 6 C s 45 -0.398059 10 C s + 13 -0.198327 2 C py 41 -0.158792 10 C s + 40 0.155181 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.322949D-01 + MO Center= 4.5D-01, 4.2D-02, 6.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.472091 2 C s 30 -0.323569 6 C s + 45 -0.298210 10 C s 6 -0.168233 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.746629D-01 + MO Center= -6.2D-02, -2.1D-01, -2.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177695 2 C px 42 0.166870 10 C px + 16 0.162015 2 C px 3 -0.159946 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.480159D-01 + MO Center= -2.8D-02, 5.6D-02, 9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.198012 2 C py 4 0.196912 1 C py + 27 0.194141 6 C px 43 -0.192216 10 C py + 45 -0.189848 10 C s 17 0.166027 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.322446D-01 + MO Center= -6.1D-01, -3.8D-01, 3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292352 1 C pz 9 0.226238 1 C pz + 19 -0.161064 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.797943D-01 + MO Center= -4.9D-01, -4.2D-02, 6.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.240977 10 C py 13 -0.239475 2 C py + 4 0.225146 1 C py 8 0.184464 1 C py + 21 0.178799 4 H s 22 0.177128 4 H s + 17 -0.164316 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.736589D-01 + MO Center= 2.9D-01, 7.4D-02, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.238773 10 C px 46 0.172153 10 C px + 28 -0.167686 6 C py 36 -0.151286 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.567155D-01 + MO Center= 2.2D-01, -1.0D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.206170 1 C px 7 0.161341 1 C px + 28 0.158579 6 C py 42 0.159264 10 C px + 37 0.154034 8 H s 12 -0.153162 2 C px + 52 0.153523 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.445381D-01 + MO Center= 7.9D-02, -1.4D-01, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.222012 2 C px 39 -0.197592 9 H s + 14 0.178952 2 C pz 27 -0.177416 6 C px + 5 -0.162273 1 C pz 20 0.161106 3 H s + 16 0.160121 2 C px 28 0.160354 6 C py + 18 0.156898 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.617778D-01 + MO Center= 6.3D-01, 3.0D-01, -2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.447143 10 C pz 33 -0.383076 6 C pz + 44 0.341833 10 C pz 29 -0.261460 6 C pz + 32 -0.204461 6 C py 28 -0.184343 6 C py + 39 0.158958 9 H s + + Vector 17 Occ=0.000000D+00 E=-2.683417D-02 + MO Center= 7.4D-01, -2.5D-01, -6.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.833961 9 H s 30 -0.489809 6 C s + 33 0.432562 6 C pz 48 0.295246 10 C pz + 29 0.276122 6 C pz 45 -0.267333 10 C s + 38 0.252011 9 H s 44 0.198282 10 C pz + 35 0.193475 7 H s 32 0.189142 6 C py + + Vector 18 Occ=0.000000D+00 E= 3.242453D-02 + MO Center= 5.6D-02, 8.0D-02, -4.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.783213 2 C pz 39 0.717062 9 H s + 20 0.489413 3 H s 48 -0.418393 10 C pz + 14 0.398229 2 C pz 15 -0.382711 2 C s + 44 -0.201154 10 C pz 45 0.187607 10 C s + 6 -0.177065 1 C s 17 0.177262 2 C py + + Vector 19 Occ=0.000000D+00 E= 1.289663D-01 + MO Center= -3.3D-01, -2.4D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.463157 1 C s 24 -0.878095 5 H s + 22 -0.857881 4 H s 37 -0.678250 8 H s + 52 -0.640211 12 H s 30 0.613017 6 C s + 45 0.583262 10 C s 20 -0.499235 3 H s + 35 -0.474187 7 H s 47 0.473018 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.622572D-01 + MO Center= -5.3D-01, -8.0D-01, 5.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.119587 5 H s 22 1.035078 4 H s + 8 -0.936449 1 C py 35 -0.850310 7 H s + 32 -0.604955 6 C py 37 0.603162 8 H s + 33 0.410543 6 C pz 9 0.316573 1 C pz + 7 0.292153 1 C px 4 -0.254924 1 C py + + Vector 21 Occ=0.000000D+00 E= 1.669480D-01 + MO Center= 8.0D-02, 3.5D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.914771 11 H s 52 -0.852867 12 H s + 7 0.803267 1 C px 46 0.746152 10 C px + 35 0.690431 7 H s 37 -0.609306 8 H s + 22 0.586959 4 H s 15 -0.462341 2 C s + 16 0.422216 2 C px 31 0.397703 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.789762D-01 + MO Center= -2.6D-01, -5.1D-01, -1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.785060 1 C s 20 -1.191588 3 H s + 30 -0.875166 6 C s 35 0.675801 7 H s + 37 0.666949 8 H s 45 -0.643669 10 C s + 24 -0.595738 5 H s 52 0.591012 12 H s + 15 -0.535946 2 C s 22 -0.488092 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.033581D-01 + MO Center= 8.5D-02, -6.6D-01, 1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.579269 6 C s 20 -1.060017 3 H s + 9 -0.923453 1 C pz 37 -0.859240 8 H s + 35 -0.854915 7 H s 15 -0.752274 2 C s + 24 0.626401 5 H s 22 0.562505 4 H s + 45 -0.511439 10 C s 50 0.420777 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.078192D-01 + MO Center= -2.6D-01, 6.4D-01, -8.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.731607 10 C s 50 -1.025925 11 H s + 52 -0.954386 12 H s 20 -0.839627 3 H s + 9 -0.766053 1 C pz 30 -0.719818 6 C s + 22 0.666276 4 H s 24 0.484603 5 H s + 37 0.481559 8 H s 35 0.388706 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.471864D-01 + MO Center= -1.4D-01, -3.7D-01, 2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.636854 2 C s 6 -1.135363 1 C s + 31 0.908730 6 C px 7 -0.872933 1 C px + 45 -0.866145 10 C s 8 -0.774323 1 C py + 35 0.683708 7 H s 30 -0.637729 6 C s + 37 -0.628634 8 H s 16 -0.483647 2 C px + + Vector 26 Occ=0.000000D+00 E= 2.495838D-01 + MO Center= 2.1D-01, 4.0D-01, 1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.154694 11 H s 46 0.948926 10 C px + 52 -0.912986 12 H s 15 0.864193 2 C s + 37 0.837001 8 H s 32 -0.825746 6 C py + 24 0.757360 5 H s 35 -0.751727 7 H s + 22 -0.656712 4 H s 30 -0.593271 6 C s + + Vector 27 Occ=0.000000D+00 E= 3.557720D-01 + MO Center= 4.5D-01, 4.3D-02, 5.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.376914 2 C px 30 -1.469140 6 C s + 15 1.454001 2 C s 32 -1.265747 6 C py + 46 -1.243829 10 C px 31 1.019879 6 C px + 6 0.938479 1 C s 50 -0.937831 11 H s + 52 0.926962 12 H s 7 0.894486 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.078114D-01 + MO Center= 2.6D-01, 7.5D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.758090 2 C py 45 -2.271152 10 C s + 47 2.266419 10 C py 31 -1.348583 6 C px + 15 1.272976 2 C s 30 0.865277 6 C s + 37 0.798952 8 H s 18 -0.690876 2 C pz + 7 0.653278 1 C px 52 -0.581017 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.476948D-01 + MO Center= -2.3D-01, -4.4D-01, 8.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.597977 1 C py 31 0.518971 6 C px + 27 -0.446342 6 C px 7 -0.442868 1 C px + 4 -0.383164 1 C py 21 -0.383831 4 H s + 43 0.384343 10 C py 47 -0.365625 10 C py + 3 0.360299 1 C px 23 0.325400 5 H s + + + center of mass + -------------- + x = 0.08619691 y = -0.08036212 z = 0.02498675 + + moments of inertia (a.u.) + ------------------ + 194.979385989078 -12.057943976706 0.178997675648 + -12.057943976706 220.556299923260 37.613220812264 + 0.178997675648 37.613220812264 371.904476226298 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.273683 -1.212939 -1.212939 2.152195 + 1 0 1 0 -0.258527 1.469462 1.469462 -3.197450 + 1 0 0 1 -0.010261 -0.315309 -0.315309 0.620358 + + 2 2 0 0 -19.571033 -74.201713 -74.201713 128.832393 + 2 1 1 0 0.932337 -4.035066 -4.035066 9.002469 + 2 1 0 1 -0.024502 0.206331 0.206331 -0.437164 + 2 0 2 0 -20.985866 -65.813226 -65.813226 110.640586 + 2 0 1 1 -0.288425 11.442586 11.442586 -23.173596 + 2 0 0 2 -20.437910 -19.390522 -19.390522 18.343134 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.363684 -1.390245 0.296962 0.001590 -0.002192 -0.000841 + 2 C 0.134640 0.029910 0.052041 0.009407 -0.016826 0.004126 + 3 H -2.856756 -2.242009 -1.519222 0.001542 0.001540 0.000368 + 4 H -3.870349 -0.093644 0.823666 0.002624 -0.002188 -0.001113 + 5 H -2.264150 -2.910615 1.689899 -0.002242 -0.000588 -0.002086 + 6 C 2.446621 -1.406100 0.365124 -0.007157 0.005890 0.020889 + 7 H 2.435291 -2.939325 1.746457 0.002012 0.009191 0.017862 + 8 H 4.160556 -0.288130 0.341030 -0.001643 -0.000406 -0.000396 + 9 H 1.125195 -0.573764 -2.322249 -0.021685 0.030270 -0.036135 + 10 C 0.229822 2.550943 -0.583839 0.003729 -0.012662 -0.015391 + 11 H -1.351847 3.747401 -0.208368 0.011106 -0.006376 0.012536 + 12 H 2.089863 3.395592 -0.712583 0.000716 -0.005653 0.000183 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.20566090661828 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 331.8 + Time prior to 1st pass: 331.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.956D+05 #integrals = 8.872D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2053067322 -2.77D+02 4.35D-04 3.21D-04 332.4 + d= 0,ls=0.0,diis 2 -156.2053661991 -5.95D-05 1.93D-04 1.10D-05 332.7 + d= 0,ls=0.0,diis 3 -156.2053627105 3.49D-06 1.42D-04 3.73D-05 333.0 + d= 0,ls=0.0,diis 4 -156.2053679243 -5.21D-06 3.85D-05 5.05D-06 333.3 + d= 0,ls=0.0,diis 5 -156.2053686766 -7.52D-07 9.45D-06 6.09D-08 333.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2053686863 -9.68D-09 3.14D-06 2.60D-08 333.9 + d= 0,ls=0.0,diis 7 -156.2053686901 -3.84D-09 3.60D-06 3.02D-09 334.2 + + + Total DFT energy = -156.205368690099 + One electron energy = -446.336175351999 + Coulomb energy = 194.356255846532 + Exchange-Corr. energy = -24.525575942183 + Nuclear repulsion energy = 120.300126757551 + + Numeric. integr. density = 31.999982910776 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008662D+01 + MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985574 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.371552D-01 + MO Center= 1.2D-01, -3.3D-02, -7.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456480 2 C s 6 0.191963 1 C s + 10 -0.175769 2 C s 11 0.166500 2 C s + 45 0.164954 10 C s + + Vector 6 Occ=2.000000D+00 E=-7.023862D-01 + MO Center= -7.5D-01, -4.6D-01, 7.8D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563241 1 C s 45 -0.197356 10 C s + 1 -0.186089 1 C s 2 0.176898 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.635533D-01 + MO Center= 5.8D-01, 1.7D-01, 6.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.401319 10 C s 30 0.397841 6 C s + 13 -0.174935 2 C py 26 0.158617 6 C s + 25 -0.155024 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.323706D-01 + MO Center= 3.4D-01, 2.4D-01, 4.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.472071 2 C s 45 -0.323872 10 C s + 30 -0.298548 6 C s 43 -0.177919 10 C py + 6 -0.168087 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.746952D-01 + MO Center= -1.2D-01, -1.0D-01, -5.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.180875 1 C px 42 -0.158876 10 C px + 12 -0.154882 2 C px 16 -0.152640 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.480166D-01 + MO Center= 7.9D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.211833 1 C py 27 0.202794 6 C px + 30 0.189624 6 C s 13 0.158945 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.322984D-01 + MO Center= -5.7D-01, -4.4D-01, 5.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.263476 1 C pz 9 0.204945 1 C pz + 28 0.161846 6 C py 19 -0.160865 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.796985D-01 + MO Center= -2.5D-01, -4.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.181530 6 C px 23 0.180121 5 H s + 5 0.179146 1 C pz 24 0.178321 5 H s + 43 -0.177698 10 C py 13 0.157839 2 C py + 12 -0.154972 2 C px 28 -0.153472 6 C py + + Vector 13 Occ=2.000000D+00 E=-3.736123D-01 + MO Center= 2.8D-01, 1.3D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.242504 10 C px 28 -0.202006 6 C py + 4 0.187585 1 C py 46 0.180574 10 C px + 34 0.151404 7 H s 51 0.151418 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.568159D-01 + MO Center= 9.9D-02, 1.1D-01, -1.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.224733 1 C px 12 -0.215106 2 C px + 42 0.190197 10 C px 7 0.178511 1 C px + 27 0.166446 6 C px 37 0.153170 8 H s + 46 0.152168 10 C px 52 0.152710 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.447630D-01 + MO Center= 3.2D-02, -6.5D-02, -1.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.244134 2 C py 39 -0.196777 9 H s + 17 0.184683 2 C py 43 -0.185164 10 C py + 20 0.161429 3 H s 44 0.159494 10 C pz + 29 0.150538 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.614598D-01 + MO Center= 7.1D-01, 1.6D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.427207 10 C pz 33 0.391378 6 C pz + 44 -0.317552 10 C pz 29 0.286935 6 C pz + 32 0.226632 6 C py 28 0.194207 6 C py + 18 0.164422 2 C pz 39 0.157007 9 H s + + Vector 17 Occ=0.000000D+00 E=-2.717391D-02 + MO Center= 4.3D-01, 3.1D-01, -7.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.831399 9 H s 45 -0.487768 10 C s + 48 0.442456 10 C pz 33 0.283244 6 C pz + 44 0.272824 10 C pz 30 -0.268114 6 C s + 38 0.251944 9 H s 29 0.207638 6 C pz + 50 0.192176 11 H s 47 0.153899 10 C py + + Vector 18 Occ=0.000000D+00 E= 3.246716D-02 + MO Center= 2.7D-01, -3.0D-01, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.788451 2 C pz 39 0.721620 9 H s + 20 0.489874 3 H s 14 0.392989 2 C pz + 15 -0.386372 2 C s 33 -0.376666 6 C pz + 32 -0.203396 6 C py 30 0.185878 6 C s + 6 -0.177848 1 C s 9 0.173457 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.289530D-01 + MO Center= -3.7D-01, -1.7D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.463536 1 C s 22 -0.874362 4 H s + 24 -0.862643 5 H s 52 -0.677235 12 H s + 37 -0.639502 8 H s 45 0.612492 10 C s + 30 0.583466 6 C s 47 0.506874 10 C py + 20 -0.499286 3 H s 50 -0.474366 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.623211D-01 + MO Center= -1.0D+00, 1.6D-02, 3.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.131223 4 H s 24 -1.032229 5 H s + 50 0.838292 11 H s 8 -0.767821 1 C py + 7 0.665561 1 C px 46 0.638651 10 C px + 52 -0.602939 12 H s 47 -0.338455 10 C py + 4 -0.208960 1 C py 35 -0.207139 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.669256D-01 + MO Center= 3.7D-01, -1.5D-01, 2.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917386 7 H s 37 -0.848090 8 H s + 50 0.699419 11 H s 8 0.664790 1 C py + 52 -0.611008 12 H s 24 0.573959 5 H s + 32 0.574671 6 C py 46 0.555010 10 C px + 15 -0.470007 2 C s 7 0.411205 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.789469D-01 + MO Center= -4.4D-01, -1.9D-01, -2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783245 1 C s 20 -1.193099 3 H s + 45 -0.871604 10 C s 50 0.679157 11 H s + 52 0.664027 12 H s 30 -0.644341 6 C s + 37 0.600020 8 H s 22 -0.581553 4 H s + 15 -0.535968 2 C s 24 -0.501656 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.035409D-01 + MO Center= -4.6D-01, 2.5D-01, -1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.569161 10 C s 20 -1.072024 3 H s + 9 -0.952415 1 C pz 50 -0.850775 11 H s + 52 -0.853572 12 H s 15 -0.750498 2 C s + 22 0.634040 4 H s 24 0.571680 5 H s + 30 -0.486965 6 C s 18 0.442251 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.076703D-01 + MO Center= 4.9D-01, -6.3D-01, 3.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.740490 6 C s 35 -1.031179 7 H s + 37 -0.959538 8 H s 20 -0.823957 3 H s + 9 -0.769934 1 C pz 45 -0.741925 10 C s + 24 0.657931 5 H s 52 0.491743 12 H s + 22 0.475694 4 H s 50 0.400819 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.471949D-01 + MO Center= -3.6D-01, -1.2D-02, 1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.672181 2 C s 6 -1.141658 1 C s + 7 -1.071257 1 C px 30 -0.872430 6 C s + 46 0.706582 10 C px 45 -0.666225 10 C s + 50 0.654722 11 H s 16 -0.603182 2 C px + 52 -0.591079 12 H s 47 0.541605 10 C py + + Vector 26 Occ=0.000000D+00 E= 2.495990D-01 + MO Center= 4.7D-01, -2.1D-02, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.144242 7 H s 37 -0.919840 8 H s + 52 0.866377 12 H s 50 -0.779074 11 H s + 22 0.757782 4 H s 8 -0.745682 1 C py + 15 0.749209 2 C s 46 -0.749129 10 C px + 32 0.723062 6 C py 24 -0.671291 5 H s + + Vector 27 Occ=0.000000D+00 E= 3.557826D-01 + MO Center= 3.4D-01, 2.3D-01, -5.9D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.712967 2 C px 17 1.645482 2 C py + 47 1.532858 10 C py 45 -1.469516 10 C s + 15 1.456539 2 C s 32 -1.373451 6 C py + 7 1.131051 1 C px 6 0.937048 1 C s + 35 -0.936858 7 H s 37 0.926093 8 H s + + Vector 28 Occ=0.000000D+00 E= 4.077048D-01 + MO Center= 8.5D-01, -3.0D-01, 1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.263284 6 C s 31 2.172210 6 C px + 16 2.070514 2 C px 17 -1.890186 2 C py + 15 1.262012 2 C s 47 -1.035727 10 C py + 45 0.869197 10 C s 32 -0.827372 6 C py + 46 -0.823804 10 C px 8 0.814064 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.476900D-01 + MO Center= -4.3D-01, -9.0D-02, -2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622409 1 C py 4 -0.461861 1 C py + 46 -0.451758 10 C px 31 0.409493 6 C px + 27 -0.391318 6 C px 23 0.385162 5 H s + 42 0.353955 10 C px 9 -0.331206 1 C pz + 47 -0.325370 10 C py 21 -0.323580 4 H s + + + center of mass + -------------- + x = 0.11454829 y = -0.13054088 z = 0.03988817 + + moments of inertia (a.u.) + ------------------ + 196.456432064063 -15.076191079151 -6.570996507540 + -15.076191079151 226.772688786355 49.344147129028 + -6.570996507540 49.344147129028 364.310680697862 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.355024 -1.615106 -1.615106 2.875188 + 1 0 1 0 -0.116912 2.180077 2.180077 -4.477066 + 1 0 0 1 -0.054334 -0.527347 -0.527347 1.000361 + + 2 2 0 0 -19.684521 -73.827722 -73.827722 127.970924 + 2 1 1 0 0.886966 -4.877679 -4.877679 10.642325 + 2 1 0 1 -0.479276 -1.962226 -1.962226 3.445176 + 2 0 2 0 -20.477378 -64.017489 -64.017489 107.557601 + 2 0 1 1 0.387026 15.198412 15.198412 -30.009798 + 2 0 0 2 -20.887596 -21.819073 -21.819073 22.750550 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.345883 -1.421841 0.306492 -0.000676 0.001818 -0.002022 + 2 C 0.222669 -0.126438 0.097511 -0.009200 0.016209 -0.005464 + 3 H -2.866445 -2.224936 -1.524103 0.002021 0.000737 0.000603 + 4 H -3.840020 -0.107604 0.856040 -0.001201 -0.002442 -0.001542 + 5 H -2.261775 -2.954396 1.675061 -0.000081 0.002528 -0.002514 + 6 C 2.444956 -1.383339 0.604356 -0.004456 0.001732 -0.019476 + 7 H 2.442153 -2.986832 1.830401 -0.001950 0.016930 0.005497 + 8 H 4.173806 -0.306386 0.402609 -0.004202 0.002994 -0.002477 + 9 H 0.861406 -0.105735 -2.463201 0.020826 -0.044932 -0.013516 + 10 C 0.270254 2.460202 -0.802070 -0.004157 0.000488 0.022094 + 11 H -1.297853 3.686110 -0.259231 0.004172 0.005280 0.018894 + 12 H 2.111932 3.351207 -0.754947 -0.001096 -0.001343 -0.000077 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.20536869009919 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 334.9 + Time prior to 1st pass: 334.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.900D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2731381508 -2.77D+02 6.27D-04 6.13D-04 335.4 + d= 0,ls=0.0,diis 2 -156.2732725032 -1.34D-04 1.78D-04 2.42D-05 335.8 + d= 0,ls=0.0,diis 3 -156.2732728247 -3.22D-07 8.64D-05 2.80D-05 336.0 + d= 0,ls=0.0,diis 4 -156.2732764255 -3.60D-06 1.67D-05 5.23D-07 336.3 + d= 0,ls=0.0,diis 5 -156.2732765010 -7.55D-08 5.90D-06 5.67D-08 336.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2732765070 -6.03D-09 2.45D-06 2.10D-08 336.9 + d= 0,ls=0.0,diis 7 -156.2732765099 -2.90D-09 6.39D-07 3.63D-10 337.2 + + + Total DFT energy = -156.273276509927 + One electron energy = -447.426229327365 + Coulomb energy = 194.936753532508 + Exchange-Corr. energy = -24.555432078484 + Nuclear repulsion energy = 120.771631363414 + + Numeric. integr. density = 32.000031235226 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008572D+01 + MO Center= 1.3D+00, -7.2D-01, 4.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985482 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.284420D-01 + MO Center= 1.3D-01, -9.2D-03, -3.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.392035 2 C s 45 0.230614 10 C s + 6 0.189188 1 C s 10 -0.168748 2 C s + 11 0.165535 2 C s 30 0.153673 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.984065D-01 + MO Center= -7.4D-01, -4.0D-01, 6.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563249 1 C s 45 -0.270183 10 C s + 1 -0.184537 1 C s 2 0.174700 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.703924D-01 + MO Center= 6.3D-01, 3.2D-02, 9.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414354 6 C s 45 -0.400772 10 C s + 26 0.168973 6 C s 25 -0.163369 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.233103D-01 + MO Center= 3.1D-01, 2.1D-01, 2.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467820 2 C s 45 -0.285744 10 C s + 30 -0.267725 6 C s 43 -0.201000 10 C py + 6 -0.178741 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.703665D-01 + MO Center= -4.1D-02, 5.6D-02, -9.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.159602 1 C px 43 0.153990 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.473501D-01 + MO Center= 2.1D-01, -1.6D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206139 1 C py 27 0.201315 6 C px + 30 0.191933 6 C s 42 -0.185832 10 C px + 12 -0.170711 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.287664D-01 + MO Center= -2.6D-01, -4.4D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.208969 6 C py 5 0.189941 1 C pz + 21 0.159206 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.891983D-01 + MO Center= -4.4D-01, -3.9D-01, -6.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.275523 1 C pz 9 0.222411 1 C pz + 19 -0.183055 3 H s 20 -0.171147 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.730562D-01 + MO Center= -1.1D-01, -3.0D-01, 2.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217737 1 C py 27 -0.188086 6 C px + 8 0.177502 1 C py 21 0.172231 4 H s + 42 0.169397 10 C px 22 0.166426 4 H s + 3 -0.159804 1 C px 36 -0.160215 8 H s + 23 -0.155583 5 H s 37 -0.154808 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.524289D-01 + MO Center= 6.1D-02, 2.3D-01, -3.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.243262 2 C px 3 0.228708 1 C px + 42 0.220267 10 C px 52 0.200363 12 H s + 7 0.179319 1 C px 51 0.176194 12 H s + 46 0.174194 10 C px 27 0.161750 6 C px + 16 -0.153536 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.262729D-01 + MO Center= 1.5D-01, 1.8D-01, -1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.279830 2 C py 44 0.229224 10 C pz + 17 0.211765 2 C py 48 0.193871 10 C pz + 39 -0.184937 9 H s 29 0.172469 6 C pz + 43 -0.166144 10 C py 33 0.150761 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.050393D-01 + MO Center= 6.8D-01, -1.5D-01, -3.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.334945 6 C pz 18 0.308736 2 C pz + 29 0.288162 6 C pz 48 -0.259916 10 C pz + 14 0.256552 2 C pz 44 -0.230441 10 C pz + 32 0.213150 6 C py 39 0.210377 9 H s + 28 0.192265 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.394850D-02 + MO Center= 4.1D-01, -4.0D-01, -9.3D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.665179 2 C pz 39 0.523791 9 H s + 33 -0.501872 6 C pz 20 0.467342 3 H s + 14 0.361240 2 C pz 32 -0.276475 6 C py + 29 -0.236649 6 C pz 6 -0.202518 1 C s + 17 0.200750 2 C py 9 0.177713 1 C pz + + Vector 18 Occ=0.000000D+00 E= 4.500910D-02 + MO Center= 1.5D-01, 6.1D-01, -9.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013796 9 H s 45 -0.918501 10 C s + 48 0.544625 10 C pz 50 0.471748 11 H s + 6 -0.271464 1 C s 44 0.257587 10 C pz + 30 -0.239185 6 C s 22 0.234460 4 H s + 15 -0.199780 2 C s 38 0.196555 9 H s + + Vector 19 Occ=0.000000D+00 E= 1.335156D-01 + MO Center= 2.4D-02, -1.9D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.388564 1 C s 24 -0.923203 5 H s + 52 -0.851856 12 H s 37 -0.709857 8 H s + 22 -0.645955 4 H s 30 0.624028 6 C s + 45 0.509152 10 C s 31 0.484206 6 C px + 47 0.481835 10 C py 20 -0.458305 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.614883D-01 + MO Center= -4.3D-01, 8.4D-01, -9.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.161251 11 H s 22 0.909771 4 H s + 46 0.881708 10 C px 52 -0.785750 12 H s + 7 0.652882 1 C px 39 -0.499512 9 H s + 47 -0.401804 10 C py 48 -0.386752 10 C pz + 8 -0.339986 1 C py 24 -0.311530 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.691417D-01 + MO Center= -8.7D-02, -7.2D-01, 5.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.010749 5 H s 8 0.926543 1 C py + 35 0.897184 7 H s 22 -0.812715 4 H s + 37 -0.814439 8 H s 32 0.627884 6 C py + 33 -0.378242 6 C pz 47 0.281811 10 C py + 31 0.264593 6 C px 4 0.254500 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.796626D-01 + MO Center= -6.3D-01, 4.7D-03, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.697660 1 C s 20 -1.131255 3 H s + 45 -0.963901 10 C s 50 0.866055 11 H s + 22 -0.718096 4 H s 52 0.626734 12 H s + 47 -0.509439 10 C py 30 -0.497432 6 C s + 37 0.492693 8 H s 24 -0.459419 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.011124D-01 + MO Center= 8.2D-01, 2.7D-01, 1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.506495 10 C s 30 1.418846 6 C s + 52 0.989343 12 H s 35 -0.932004 7 H s + 37 -0.907791 8 H s 50 0.738417 11 H s + 15 0.553883 2 C s 20 0.539075 3 H s + 9 0.404284 1 C pz 48 -0.402814 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.087062D-01 + MO Center= -7.5D-01, -8.5D-01, 2.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.289564 3 H s 9 1.177406 1 C pz + 30 -1.091182 6 C s 24 -0.826030 5 H s + 22 -0.819674 4 H s 35 0.602136 7 H s + 37 0.544861 8 H s 15 0.441114 2 C s + 18 -0.346966 2 C pz 39 -0.345273 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.408270D-01 + MO Center= 2.1D-01, -2.5D-01, 3.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.065737 7 H s 24 -0.937787 5 H s + 52 0.830885 12 H s 46 -0.783457 10 C px + 22 0.771913 4 H s 50 -0.734860 11 H s + 37 -0.711176 8 H s 8 -0.671993 1 C py + 32 0.607050 6 C py 45 -0.576322 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.560150D-01 + MO Center= -4.1D-01, -1.5D-01, 7.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.874099 2 C s 6 -1.236490 1 C s + 7 -1.067576 1 C px 47 0.861594 10 C py + 45 -0.844452 10 C s 30 -0.741695 6 C s + 16 -0.736645 2 C px 8 -0.616946 1 C py + 31 0.449247 6 C px 35 0.429244 7 H s + + Vector 27 Occ=0.000000D+00 E= 3.470994D-01 + MO Center= 3.9D-01, 8.0D-02, 6.2D-04, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.776329 2 C py 45 -1.492126 10 C s + 16 1.468975 2 C px 47 1.417575 10 C py + 32 -1.327144 6 C py 7 1.165132 1 C px + 37 1.143196 8 H s 6 1.045954 1 C s + 35 -1.015849 7 H s 15 0.875535 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.163878D-01 + MO Center= 1.0D+00, -5.4D-01, 3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853499 6 C s 16 -2.526763 2 C px + 31 -2.411851 6 C px 15 -2.131849 2 C s + 17 1.534521 2 C py 32 1.125169 6 C py + 8 -0.838263 1 C py 46 0.807470 10 C px + 18 -0.742980 2 C pz 52 -0.673080 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.482227D-01 + MO Center= -4.8D-01, 7.7D-02, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.561844 1 C py 46 -0.467344 10 C px + 4 -0.456604 1 C py 47 -0.441266 10 C py + 42 0.415149 10 C px 9 -0.371410 1 C pz + 23 0.368452 5 H s 27 -0.334182 6 C px + 43 0.322260 10 C py 21 -0.305856 4 H s + + + center of mass + -------------- + x = 0.12963908 y = -0.17753401 z = 0.07385496 + + moments of inertia (a.u.) + ------------------ + 194.631294388428 -18.340662381527 -10.526942633769 + -18.340662381527 233.445094164928 58.330670055640 + -10.526942633769 58.330670055640 350.742651722475 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.250624 -1.755322 -1.755322 3.260020 + 1 0 1 0 0.032125 2.853785 2.853785 -5.675445 + 1 0 0 1 -0.026633 -0.946593 -0.946593 1.866553 + + 2 2 0 0 -19.452421 -72.968258 -72.968258 126.484095 + 2 1 1 0 0.606869 -5.882227 -5.882227 12.371323 + 2 1 0 1 -0.329492 -3.147697 -3.147697 5.965902 + 2 0 2 0 -19.637876 -60.914995 -60.914995 102.192115 + 2 0 1 1 0.254341 18.058137 18.058137 -35.861932 + 2 0 0 2 -21.240570 -24.736166 -24.736166 28.231762 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.325267 -1.450433 0.332540 -0.001325 0.002129 -0.006664 + 2 C 0.246366 -0.191780 0.269452 -0.005520 0.013919 -0.036255 + 3 H -2.862976 -2.193074 -1.531277 -0.002439 -0.001662 0.000272 + 4 H -3.812988 -0.137977 0.910189 -0.000144 -0.001482 -0.002145 + 5 H -2.256266 -3.021681 1.648607 0.003266 0.005681 -0.003382 + 6 C 2.427781 -1.353945 0.771725 -0.000327 -0.001862 -0.024801 + 7 H 2.442034 -3.019762 1.905572 -0.004864 0.018168 0.002947 + 8 H 4.179115 -0.320257 0.497678 -0.002629 0.003688 -0.002761 + 9 H 0.646975 0.411178 -2.653407 0.026452 -0.087572 0.007518 + 10 C 0.320084 2.285066 -0.994190 -0.010511 0.026467 0.033877 + 11 H -1.219872 3.600845 -0.356757 -0.002640 0.017030 0.030653 + 12 H 2.130216 3.271833 -0.831214 0.000681 0.005495 0.000740 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.27327650992706 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 337.9 + Time prior to 1st pass: 337.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.936D+05 #integrals = 8.880D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3371850050 -2.77D+02 5.38D-04 5.14D-04 338.6 + d= 0,ls=0.0,diis 2 -156.3372869893 -1.02D-04 1.74D-04 3.33D-05 338.9 + d= 0,ls=0.0,diis 3 -156.3372878297 -8.40D-07 7.82D-05 3.13D-05 339.2 + d= 0,ls=0.0,diis 4 -156.3372917552 -3.93D-06 9.89D-06 1.94D-07 339.5 + d= 0,ls=0.0,diis 5 -156.3372917695 -1.42D-08 5.43D-06 1.07D-07 339.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3372917832 -1.37D-08 1.40D-06 5.59D-09 340.1 + d= 0,ls=0.0,diis 7 -156.3372917840 -8.15D-10 2.87D-07 5.39D-11 340.4 + + + Total DFT energy = -156.337291784029 + One electron energy = -447.463041053662 + Coulomb energy = 195.003253978615 + Exchange-Corr. energy = -24.603340124573 + Nuclear repulsion energy = 120.725835415591 + + Numeric. integr. density = 31.999972137423 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009220D+01 + MO Center= 1.3D+00, -7.1D-01, 5.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985362 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.173820D-01 + MO Center= 1.3D-01, -4.5D-02, 1.3D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.349341 2 C s 45 0.254513 10 C s + 6 0.205972 1 C s 30 0.176979 6 C s + 11 0.167836 2 C s 10 -0.164265 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.946557D-01 + MO Center= -6.8D-01, -3.0D-01, 1.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548591 1 C s 45 -0.335503 10 C s + 1 -0.178888 1 C s 2 0.168997 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.760430D-01 + MO Center= 6.1D-01, -3.7D-02, 1.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416249 6 C s 45 -0.388800 10 C s + 26 0.172360 6 C s 25 -0.165246 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.168075D-01 + MO Center= 3.7D-01, -8.1D-02, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.474211 2 C s 30 -0.267053 6 C s + 45 -0.236575 10 C s 6 -0.186393 1 C s + 27 -0.173136 6 C px 43 -0.169014 10 C py + 3 0.153944 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.615408D-01 + MO Center= 2.6D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.207848 10 C py 49 0.162083 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.454773D-01 + MO Center= 2.6D-01, -2.1D-01, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.202644 2 C px 4 0.195193 1 C py + 42 -0.195035 10 C px 27 0.180180 6 C px + 30 0.167037 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.372363D-01 + MO Center= 6.7D-02, -2.2D-01, 5.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.212096 6 C py 44 0.189701 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.933157D-01 + MO Center= -8.8D-01, -3.3D-01, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.315586 1 C pz 9 0.251569 1 C pz + 19 -0.216026 3 H s 20 -0.200869 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.722199D-01 + MO Center= -2.6D-01, -5.1D-01, 3.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.215422 6 C px 4 -0.208250 1 C py + 3 0.192104 1 C px 23 0.175937 5 H s + 8 -0.170496 1 C py 21 -0.169029 4 H s + 22 -0.166938 4 H s 24 0.160480 5 H s + 36 0.157372 8 H s 37 0.156977 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.508336D-01 + MO Center= 4.6D-02, 4.6D-01, -1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.262781 10 C px 12 0.242157 2 C px + 52 -0.217460 12 H s 46 -0.215148 10 C px + 3 -0.210398 1 C px 51 -0.199058 12 H s + 7 -0.164026 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.251578D-01 + MO Center= 3.0D-01, 9.9D-02, -3.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.287516 2 C py 44 0.238655 10 C pz + 17 0.210344 2 C py 48 0.194430 10 C pz + 43 -0.188184 10 C py 35 0.170506 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.320406D-01 + MO Center= 6.4D-01, -3.4D-01, 1.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325582 6 C pz 18 0.315638 2 C pz + 29 0.296580 6 C pz 14 0.290279 2 C pz + 32 0.199037 6 C py 28 0.188514 6 C py + 39 0.155273 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.763232D-02 + MO Center= 4.8D-01, -4.1D-01, 2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.589991 2 C pz 33 -0.543831 6 C pz + 20 0.420835 3 H s 14 0.343138 2 C pz + 39 0.325751 9 H s 32 -0.314322 6 C py + 29 -0.273389 6 C pz 17 0.253521 2 C py + 28 -0.168453 6 C py 9 0.163728 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.038894D-01 + MO Center= -2.6D-01, 5.2D-01, -5.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.266584 10 C s 39 -0.960035 9 H s + 6 0.890179 1 C s 50 -0.746079 11 H s + 22 -0.599663 4 H s 20 -0.516075 3 H s + 48 -0.446813 10 C pz 30 0.439671 6 C s + 7 -0.388903 1 C px 52 -0.361327 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.432385D-01 + MO Center= 3.2D-01, 3.1D-02, 2.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.977782 5 H s 52 0.945207 12 H s + 6 -0.875689 1 C s 46 -0.685615 10 C px + 37 0.670989 8 H s 39 -0.579309 9 H s + 30 -0.560033 6 C s 31 -0.474277 6 C px + 35 0.424778 7 H s 50 -0.413948 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.694740D-01 + MO Center= 5.1D-01, -4.7D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.018049 7 H s 37 -0.868086 8 H s + 24 0.836104 5 H s 32 0.664501 6 C py + 8 0.626317 1 C py 52 -0.567490 12 H s + 50 0.495415 11 H s 46 0.461281 10 C px + 33 -0.419185 6 C pz 48 -0.366371 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.762269D-01 + MO Center= -9.6D-01, 2.0D-01, -1.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.426691 4 H s 6 -1.234071 1 C s + 39 -0.942597 9 H s 45 0.932326 10 C s + 52 -0.618097 12 H s 8 -0.578465 1 C py + 7 0.533429 1 C px 48 -0.448408 10 C pz + 46 0.435562 10 C px 20 0.406908 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.824784D-01 + MO Center= -4.6D-01, -4.1D-02, -2.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.367049 1 C s 20 -1.135467 3 H s + 50 1.075078 11 H s 30 -0.660540 6 C s + 47 -0.654808 10 C py 45 -0.594352 10 C s + 37 0.584262 8 H s 24 -0.570463 5 H s + 9 -0.447867 1 C pz 48 -0.446218 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.018290D-01 + MO Center= 1.0D+00, 4.7D-02, 3.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.681445 6 C s 45 -1.248347 10 C s + 35 -1.030398 7 H s 37 -0.994466 8 H s + 52 0.919984 12 H s 50 0.639220 11 H s + 6 -0.443358 1 C s 48 -0.437174 10 C pz + 17 0.427881 2 C py 22 0.342635 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.104665D-01 + MO Center= -1.0D+00, -3.2D-01, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.313750 3 H s 9 1.141231 1 C pz + 22 -0.816080 4 H s 50 0.722372 11 H s + 39 -0.690687 9 H s 24 -0.651036 5 H s + 48 -0.529735 10 C pz 45 -0.516221 10 C s + 15 0.505196 2 C s 52 0.352501 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.364979D-01 + MO Center= 1.0D-01, -3.2D-01, 3.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.063010 5 H s 35 -0.977607 7 H s + 52 -0.837912 12 H s 46 0.769322 10 C px + 22 -0.730072 4 H s 8 0.701656 1 C py + 45 0.701933 10 C s 50 0.689591 11 H s + 37 0.617408 8 H s 7 -0.552153 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.608387D-01 + MO Center= -3.4D-01, -1.1D-01, -3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.884632 2 C s 6 -1.162297 1 C s + 7 -1.052874 1 C px 45 -1.023658 10 C s + 47 0.997827 10 C py 30 -0.716861 6 C s + 16 -0.678723 2 C px 8 -0.572515 1 C py + 46 0.387889 10 C px 31 0.371169 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.425576D-01 + MO Center= 3.7D-01, -5.0D-02, 4.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.751617 2 C py 16 1.419327 2 C px + 45 -1.388712 10 C s 32 -1.284512 6 C py + 47 1.227794 10 C py 7 1.209312 1 C px + 37 1.187947 8 H s 6 1.121788 1 C s + 35 -1.075667 7 H s 18 -0.717014 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.244797D-01 + MO Center= 1.1D+00, -5.8D-01, 4.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.968299 6 C s 16 -2.619111 2 C px + 31 -2.469100 6 C px 15 -2.341595 2 C s + 17 1.388050 2 C py 32 1.188150 6 C py + 18 -0.892891 2 C pz 8 -0.850666 1 C py + 46 0.795751 10 C px 33 -0.698381 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.497224D-01 + MO Center= -4.9D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.581584 1 C py 46 -0.516432 10 C px + 47 -0.494927 10 C py 4 -0.464055 1 C py + 42 0.447044 10 C px 9 -0.386811 1 C pz + 15 -0.363840 2 C s 23 0.361139 5 H s + 51 0.336455 12 H s 43 0.297805 10 C py + + + center of mass + -------------- + x = 0.14474985 y = -0.21059832 z = 0.09782397 + + moments of inertia (a.u.) + ------------------ + 199.005904992843 -20.945001217707 -15.683987078767 + -20.945001217707 240.406035652514 66.300853092928 + -15.683987078767 66.300853092928 343.071295587967 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.180114 -1.912738 -1.912738 3.645362 + 1 0 1 0 0.033778 3.276200 3.276200 -6.518622 + 1 0 0 1 -0.076042 -1.276916 -1.276916 2.477790 + + 2 2 0 0 -19.247790 -72.098771 -72.098771 124.949752 + 2 1 1 0 0.481038 -6.629249 -6.629249 13.739536 + 2 1 0 1 -0.163672 -4.740411 -4.740411 9.317150 + 2 0 2 0 -19.507483 -59.772179 -59.772179 100.036874 + 2 0 1 1 -0.087377 20.691862 20.691862 -41.471101 + 2 0 0 2 -20.816008 -27.526746 -27.526746 34.237484 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.295373 -1.495374 0.351850 -0.000528 0.001415 -0.006126 + 2 C 0.267127 -0.231363 0.318357 -0.002352 0.004805 -0.018293 + 3 H -2.874441 -2.144665 -1.540296 -0.003809 -0.002241 -0.000520 + 4 H -3.760990 -0.195482 1.010515 0.001078 -0.000900 -0.002169 + 5 H -2.226568 -3.129599 1.591570 0.003310 0.005320 -0.003112 + 6 C 2.423345 -1.333058 0.951697 -0.001823 -0.000551 -0.018073 + 7 H 2.422769 -3.045733 2.028963 -0.004983 0.013897 0.001048 + 8 H 4.193628 -0.335455 0.679285 -0.002230 0.002688 -0.002606 + 9 H 0.369073 0.919738 -2.874057 0.017540 -0.053961 0.013031 + 10 C 0.350934 2.180068 -1.120131 -0.006006 0.011968 0.010661 + 11 H -1.124924 3.531174 -0.451544 -0.000073 0.012877 0.025673 + 12 H 2.170622 3.159763 -0.977291 -0.000124 0.004683 0.000486 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.33729178402876 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 341.0 + Time prior to 1st pass: 341.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.857D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3653585239 -2.76D+02 2.74D-04 1.29D-04 341.6 + d= 0,ls=0.0,diis 2 -156.3653829615 -2.44D-05 5.79D-05 2.79D-06 342.0 + d= 0,ls=0.0,diis 3 -156.3653830967 -1.35D-07 2.41D-05 2.82D-06 342.2 + d= 0,ls=0.0,diis 4 -156.3653834464 -3.50D-07 4.84D-06 2.82D-08 342.5 + d= 0,ls=0.0,diis 5 -156.3653834481 -1.67D-09 2.13D-06 2.03D-08 342.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3653834509 -2.74D-09 3.80D-07 2.98D-10 343.1 + d= 0,ls=0.0,diis 7 -156.3653834509 -4.58D-11 1.08D-07 7.34D-12 343.4 + + + Total DFT energy = -156.365383450903 + One electron energy = -446.283234442492 + Coulomb energy = 194.421207513647 + Exchange-Corr. energy = -24.609299867257 + Nuclear repulsion energy = 120.105943345199 + + Numeric. integr. density = 31.999998226301 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009709D+01 + MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985217 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.087813D-01 + MO Center= 1.3D-01, -9.6D-02, 3.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333118 2 C s 45 0.250819 10 C s + 6 0.224658 1 C s 30 0.192931 6 C s + 11 0.170917 2 C s 10 -0.162823 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.919515D-01 + MO Center= -5.8D-01, -1.2D-01, -9.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.514008 1 C s 45 -0.404473 10 C s + 1 -0.167587 1 C s 2 0.158235 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784340D-01 + MO Center= 5.2D-01, -1.3D-01, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415391 6 C s 45 -0.350969 10 C s + 6 -0.208043 1 C s 26 0.173685 6 C s + 25 -0.165325 6 C s 12 0.152216 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.175216D-01 + MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471220 2 C s 30 -0.275151 6 C s + 45 -0.206273 10 C s 6 -0.186147 1 C s + 27 -0.179876 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.516508D-01 + MO Center= 3.5D-01, -2.0D-01, 1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.201594 6 C py 43 -0.162138 10 C py + 3 -0.152729 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.449818D-01 + MO Center= 2.6D-01, -1.5D-01, 9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.190054 2 C px 42 0.183264 10 C px + 27 -0.176163 6 C px 4 -0.168615 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.391840D-01 + MO Center= -3.0D-01, 2.4D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.241143 10 C pz 38 -0.171424 9 H s + 48 0.169810 10 C pz 4 0.163846 1 C py + 39 -0.150246 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.903037D-01 + MO Center= -9.0D-01, -1.1D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.291170 1 C pz 9 0.232141 1 C pz + 19 -0.200581 3 H s 20 -0.185278 3 H s + 44 -0.171940 10 C pz 21 0.150821 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702860D-01 + MO Center= -3.4D-01, -5.7D-01, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.213081 1 C py 23 -0.197359 5 H s + 27 -0.198260 6 C px 24 -0.184367 5 H s + 8 0.174000 1 C py 3 -0.172390 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.561347D-01 + MO Center= 1.7D-01, 5.5D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.275168 10 C px 12 -0.238020 2 C px + 46 0.229367 10 C px 52 0.195546 12 H s + 51 0.191587 12 H s 3 0.189192 1 C px + 27 0.157254 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.324169D-01 + MO Center= 3.3D-01, -1.6D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.264198 2 C py 43 -0.214815 10 C py + 44 0.188867 10 C pz 17 0.185205 2 C py + 35 0.173323 7 H s 47 -0.163029 10 C py + 28 -0.158650 6 C py 3 -0.154948 1 C px + 34 0.155614 7 H s 4 -0.153418 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.399763D-01 + MO Center= 6.1D-01, -3.8D-01, 2.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.324549 6 C pz 29 0.298252 6 C pz + 18 0.288330 2 C pz 14 0.279109 2 C pz + 32 0.192275 6 C py 28 0.181833 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.887920D-02 + MO Center= 5.1D-01, -3.8D-01, 2.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.551644 2 C pz 33 -0.544891 6 C pz + 20 0.349572 3 H s 14 0.330743 2 C pz + 32 -0.331435 6 C py 17 0.288115 2 C py + 29 -0.285456 6 C pz 39 0.277606 9 H s + 22 -0.212096 4 H s 50 -0.204183 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.170823D-01 + MO Center= -2.7D-01, 1.2D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.247230 10 C s 6 1.211658 1 C s + 39 -0.716657 9 H s 22 -0.664658 4 H s + 50 -0.660819 11 H s 20 -0.639463 3 H s + 30 0.615356 6 C s 52 -0.604772 12 H s + 24 -0.594642 5 H s 37 -0.506446 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.528079D-01 + MO Center= 5.9D-02, 1.9D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.879311 12 H s 24 0.844273 5 H s + 46 -0.797431 10 C px 39 -0.680554 9 H s + 50 -0.655581 11 H s 37 0.558339 8 H s + 8 0.472709 1 C py 22 -0.470002 4 H s + 30 -0.444645 6 C s 31 -0.432238 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.689974D-01 + MO Center= 5.2D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.015068 7 H s 37 -0.923481 8 H s + 24 0.735059 5 H s 32 0.673253 6 C py + 8 0.641281 1 C py 52 -0.492790 12 H s + 22 -0.427803 4 H s 50 0.397604 11 H s + 31 0.391074 6 C px 46 0.389872 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.825158D-01 + MO Center= -7.8D-01, 9.3D-02, -2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.799697 1 C s 45 -1.471693 10 C s + 22 -0.983011 4 H s 20 -0.854422 3 H s + 39 0.774273 9 H s 52 0.720648 12 H s + 24 -0.644345 5 H s 50 0.615464 11 H s + 7 -0.366536 1 C px 48 0.242607 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.900293D-01 + MO Center= -2.0D-01, 7.0D-02, -3.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.927046 9 H s 30 0.880341 6 C s + 50 -0.871668 11 H s 20 0.752507 3 H s + 48 0.688649 10 C pz 22 -0.678077 4 H s + 37 -0.598159 8 H s 47 0.576893 10 C py + 8 0.540996 1 C py 35 -0.522839 7 H s + + Vector 23 Occ=0.000000D+00 E= 1.994743D-01 + MO Center= 6.3D-01, -1.9D-01, 3.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.613769 6 C s 35 -0.972906 7 H s + 45 -0.948017 10 C s 37 -0.916960 8 H s + 52 0.740303 12 H s 22 0.584270 4 H s + 50 0.585786 11 H s 6 -0.569481 1 C s + 9 -0.522729 1 C pz 24 0.473413 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.088037D-01 + MO Center= -9.1D-01, 1.2D-01, -5.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.173996 3 H s 39 -0.963720 9 H s + 9 0.939523 1 C pz 50 0.915907 11 H s + 22 -0.854956 4 H s 48 -0.758380 10 C pz + 47 -0.463187 10 C py 15 0.347045 2 C s + 45 -0.306481 10 C s 8 0.296919 1 C py + + Vector 25 Occ=0.000000D+00 E= 2.354770D-01 + MO Center= 1.8D-01, -2.6D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.100677 5 H s 52 -0.974613 12 H s + 35 -0.857658 7 H s 46 0.802536 10 C px + 8 0.679699 1 C py 37 0.667959 8 H s + 45 0.631404 10 C s 22 -0.616399 4 H s + 50 0.591157 11 H s 7 -0.494355 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.570340D-01 + MO Center= -2.6D-01, -4.1D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.878287 2 C s 45 -1.099000 10 C s + 6 -1.088408 1 C s 47 1.003613 10 C py + 7 -0.993770 1 C px 30 -0.742976 6 C s + 16 -0.610796 2 C px 8 -0.559240 1 C py + 39 0.364592 9 H s 46 0.364896 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.448930D-01 + MO Center= 3.0D-01, -1.2D-01, 9.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.790552 2 C py 16 1.383107 2 C px + 7 1.270860 1 C px 45 -1.269730 10 C s + 32 -1.232977 6 C py 37 1.155790 8 H s + 47 1.155077 10 C py 6 1.142231 1 C s + 35 -1.106015 7 H s 18 -0.755382 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.344546D-01 + MO Center= 1.1D+00, -5.9D-01, 4.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.934547 6 C s 16 -2.585684 2 C px + 31 -2.453882 6 C px 15 -2.339818 2 C s + 17 1.315611 2 C py 32 1.157887 6 C py + 18 -1.138496 2 C pz 33 -0.978270 6 C pz + 8 -0.851516 1 C py 46 0.817817 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.496227D-01 + MO Center= -4.3D-01, 1.2D-01, -1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.588364 10 C px 8 0.583695 1 C py + 42 0.467638 10 C px 4 -0.460923 1 C py + 47 -0.378332 10 C py 9 -0.369059 1 C pz + 23 0.361759 5 H s 51 0.355221 12 H s + 15 -0.339180 2 C s 27 -0.285126 6 C px + + + center of mass + -------------- + x = 0.16108694 y = -0.23581785 z = 0.10371109 + + moments of inertia (a.u.) + ------------------ + 207.868265393471 -23.258009930382 -21.416003730971 + -23.258009930382 246.419271561597 73.279723026766 + -21.416003730971 73.279723026766 339.959535891477 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.162323 -2.112150 -2.112150 4.061977 + 1 0 1 0 0.050149 3.605949 3.605949 -7.161749 + 1 0 0 1 -0.094260 -1.361089 -1.361089 2.627918 + + 2 2 0 0 -19.166042 -71.206564 -71.206564 123.247085 + 2 1 1 0 0.425240 -7.215556 -7.215556 14.856353 + 2 1 0 1 0.031563 -6.510950 -6.510950 13.053462 + 2 0 2 0 -19.485890 -60.077550 -60.077550 100.669211 + 2 0 1 1 -0.463183 23.001371 23.001371 -46.465925 + 2 0 0 2 -20.486628 -30.335759 -30.335759 40.184889 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.259604 -1.550836 0.352568 -0.000163 0.000639 -0.003041 + 2 C 0.301314 -0.280058 0.260875 -0.001403 0.002119 -0.006525 + 3 H -2.906561 -2.093555 -1.548599 -0.002306 -0.001349 -0.000329 + 4 H -3.685852 -0.269155 1.132692 0.000955 -0.000519 -0.001293 + 5 H -2.177770 -3.250042 1.513778 0.001515 0.002659 -0.001614 + 6 C 2.415688 -1.317097 1.122138 -0.001186 0.000012 -0.009122 + 7 H 2.383424 -3.055639 2.181833 -0.002903 0.007085 0.000003 + 8 H 4.211282 -0.352547 0.909087 -0.001587 0.001345 -0.001669 + 9 H 0.058509 1.357870 -3.104109 0.008816 -0.023230 0.008496 + 10 C 0.371957 2.139639 -1.203781 -0.002515 0.004499 0.003570 + 11 H -1.027302 3.507452 -0.485550 0.001649 0.004957 0.012056 + 12 H 2.230116 3.043981 -1.162013 -0.000871 0.001780 -0.000533 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36538345090281 + neb: sum0,sum0_old= 1.1909100378456054E-002 1.4687521672762095E-002 1 T 0.10000000000000002 + + neb: Path Energy # 9 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36542829421501 + neb: 3 -156.33753183042384 + neb: 4 -156.27385266889831 + neb: 5 -156.20566090661828 + neb: 6 -156.20536869009919 + neb: 7 -156.27327650992706 + neb: 8 -156.33729178402876 + neb: 9 -156.36538345090281 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36542829421501 +C -1.286161 -0.660076 0.137291 +C 0.008696 0.119825 0.057024 +H -1.464154 -1.238773 -0.782077 +H -2.128812 0.015807 0.282625 +H -1.256777 -1.376758 0.965288 +C 1.240212 -0.721102 -0.076453 +H 1.321711 -1.451260 0.746228 +H 2.157983 -0.126394 -0.093452 +H 1.060167 -1.115447 -1.087238 +C 0.075043 1.440641 -0.051583 +H -0.805621 2.054010 0.045473 +H 1.032841 1.937677 -0.159572 + 12 + energy= -156.33753183042384 +C -1.273024 -0.687634 0.154394 +C 0.012036 0.107630 0.099018 +H -1.477734 -1.211779 -0.793130 +H -2.101798 -0.014195 0.352363 +H -1.231951 -1.452196 0.935411 +C 1.240482 -0.720000 -0.026228 +H 1.298572 -1.490863 0.778993 +H 2.166185 -0.135354 0.026070 +H 0.936905 -0.834255 -1.121404 +C 0.092213 1.408764 -0.134691 +H -0.770888 2.033470 -0.028411 +H 1.064127 1.874564 -0.258832 + 12 + energy= -156.27385266889831 +C -1.260247 -0.714677 0.159823 +C 0.028833 0.079107 0.088585 +H -1.496240 -1.193864 -0.800799 +H -2.071793 -0.038099 0.407412 +H -1.209985 -1.509684 0.908875 +C 1.259650 -0.727726 0.058931 +H 1.287937 -1.525428 0.850003 +H 2.183164 -0.144311 0.124610 +H 0.775451 -0.552842 -1.171141 +C 0.107665 1.374291 -0.223004 +H -0.738796 2.007548 -0.082627 +H 1.089486 1.823835 -0.337116 + 12 + energy= -156.20566090661828 +C -1.250807 -0.735686 0.157145 +C 0.071248 0.015827 0.027539 +H -1.511730 -1.186420 -0.803937 +H -2.048099 -0.049554 0.435865 +H -1.198136 -1.540231 0.894256 +C 1.294696 -0.744076 0.193215 +H 1.288700 -1.555423 0.924185 +H 2.201670 -0.152472 0.180465 +H 0.595427 -0.303623 -1.228881 +C 0.121616 1.349900 -0.308954 +H -0.715366 1.983038 -0.110264 +H 1.105908 1.796869 -0.377082 + 12 + energy= -156.20536869009919 +C -1.241387 -0.752405 0.162189 +C 0.117831 -0.066908 0.051600 +H -1.516857 -1.177385 -0.806520 +H -2.032050 -0.056941 0.452997 +H -1.196879 -1.563398 0.886404 +C 1.293815 -0.732031 0.319811 +H 1.292331 -1.580563 0.968606 +H 2.208682 -0.162132 0.213051 +H 0.455836 -0.055952 -1.303469 +C 0.143012 1.301882 -0.424437 +H -0.686794 1.950605 -0.137179 +H 1.117586 1.773382 -0.399500 + 12 + energy= -156.27327650992706 +C -1.230478 -0.767536 0.175973 +C 0.130371 -0.101485 0.142588 +H -1.515021 -1.160524 -0.810316 +H -2.017746 -0.073014 0.481651 +H -1.193964 -1.599004 0.872405 +C 1.284726 -0.716476 0.408379 +H 1.292268 -1.597989 1.008385 +H 2.211492 -0.169473 0.263360 +H 0.342364 0.217586 -1.404122 +C 0.169381 1.209204 -0.526102 +H -0.645528 1.905485 -0.188788 +H 1.127261 1.731379 -0.439859 + 12 + energy= -156.33729178402876 +C -1.214659 -0.791318 0.186191 +C 0.141357 -0.122432 0.168467 +H -1.521088 -1.134907 -0.815089 +H -1.990229 -0.103445 0.534741 +H -1.178248 -1.656112 0.842222 +C 1.282378 -0.705424 0.503616 +H 1.282074 -1.611732 1.073681 +H 2.219172 -0.177515 0.359462 +H 0.195305 0.486704 -1.520885 +C 0.185706 1.153642 -0.592747 +H -0.595284 1.868616 -0.238946 +H 1.148643 1.672074 -0.517160 + 12 + energy= -156.36538345090281 +C -1.195730 -0.820667 0.186571 +C 0.159448 -0.148200 0.138049 +H -1.538085 -1.107861 -0.819483 +H -1.950468 -0.142431 0.599395 +H -1.152426 -1.719848 0.801057 +C 1.278327 -0.696977 0.593810 +H 1.261253 -1.616974 1.154576 +H 2.228514 -0.186560 0.481068 +H 0.030962 0.718553 -1.642623 +C 0.196831 1.132248 -0.637013 +H -0.543625 1.856063 -0.256942 +H 1.180126 1.610805 -0.614910 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 171 2.5362136812478144E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 9 -156.304792 -156.205661 -156.373243 -156.205369 0.25362 0.00303 0.00367 0.25812 5051.4 + + + neb: iteration # 10 10 + neb: using fixed point + neb: ||,= 0.13181107701742162 0.14347710065766683 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 344.1 + Time prior to 1st pass: 344.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.924D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3660107501 -2.76D+02 2.63D-04 1.18D-04 344.8 + d= 0,ls=0.0,diis 2 -156.3660334164 -2.27D-05 5.45D-05 2.28D-06 345.1 + d= 0,ls=0.0,diis 3 -156.3660335532 -1.37D-07 2.20D-05 2.24D-06 345.4 + d= 0,ls=0.0,diis 4 -156.3660338333 -2.80D-07 3.96D-06 2.06D-08 345.7 + d= 0,ls=0.0,diis 5 -156.3660338351 -1.75D-09 1.69D-06 1.07D-08 346.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3660338365 -1.44D-09 3.80D-07 4.49D-10 346.3 + d= 0,ls=0.0,diis 7 -156.3660338366 -6.07D-11 1.31D-07 1.11D-11 346.5 + + + Total DFT energy = -156.366033836572 + One electron energy = -446.216577019281 + Coulomb energy = 194.387600322251 + Exchange-Corr. energy = -24.608676891720 + Nuclear repulsion energy = 120.071619752179 + + Numeric. integr. density = 31.999998731201 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009740D+01 + MO Center= 7.5D-02, 1.4D+00, -5.0D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985207 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.084798D-01 + MO Center= 5.4D-02, 3.1D-02, 2.5D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333037 2 C s 30 0.250080 6 C s + 6 0.225240 1 C s 45 0.193483 10 C s + 11 0.170907 2 C s 10 -0.162756 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.917523D-01 + MO Center= -3.2D-01, -5.8D-01, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.514126 1 C s 30 -0.403525 6 C s + 1 -0.167691 1 C s 2 0.158365 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785307D-01 + MO Center= 2.2D-01, 3.9D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415033 10 C s 30 -0.353332 6 C s + 6 -0.206869 1 C s 13 0.199826 2 C py + 41 0.173333 10 C s 40 -0.164980 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.174952D-01 + MO Center= 5.6D-02, 4.1D-01, 7.9D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471463 2 C s 45 -0.276110 10 C s + 43 -0.208170 10 C py 30 -0.204675 6 C s + 6 -0.186396 1 C s 3 0.151384 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.516687D-01 + MO Center= 4.4D-02, 3.7D-01, 3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.264607 10 C px 12 0.194235 2 C px + 46 0.168782 10 C px 4 -0.164637 1 C py + 28 0.156925 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.447796D-01 + MO Center= 7.1D-02, 1.7D-01, 5.4D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227984 2 C py 43 -0.223899 10 C py + 27 0.202128 6 C px 3 -0.180689 1 C px + 17 0.157469 2 C py 36 0.150051 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.388501D-01 + MO Center= 1.8D-01, -6.3D-01, -3.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.267941 6 C pz 5 0.197089 1 C pz + 33 0.194099 6 C pz 38 -0.172186 9 H s + 39 -0.150896 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.898562D-01 + MO Center= -4.3D-01, -9.2D-01, -3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312869 1 C pz 9 0.249196 1 C pz + 29 -0.230334 6 C pz 19 -0.200370 3 H s + 33 -0.188213 6 C pz 20 -0.185347 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.704332D-01 + MO Center= -6.4D-01, -2.8D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.287404 1 C py 8 0.227948 1 C py + 21 0.195883 4 H s 42 0.187422 10 C px + 22 0.182795 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.566772D-01 + MO Center= 6.9D-01, -3.3D-01, 2.1D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.269566 6 C py 13 -0.231353 2 C py + 32 0.219868 6 C py 43 0.204130 10 C py + 37 0.194880 8 H s 36 0.191695 8 H s + 3 0.159202 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.324174D-01 + MO Center= 8.2D-02, 2.5D-01, -1.6D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.287818 2 C px 3 -0.215616 1 C px + 27 -0.211850 6 C px 16 0.202256 2 C px + 42 -0.182243 10 C px 28 0.179217 6 C py + 7 -0.176389 1 C px 50 0.172150 11 H s + 31 -0.162586 6 C px 46 -0.155160 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.402285D-01 + MO Center= 3.6D-02, 6.4D-01, -2.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375632 10 C pz 44 0.348046 10 C pz + 18 0.314890 2 C pz 14 0.308721 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.854540D-02 + MO Center= -1.1D-02, 5.5D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639102 10 C pz 18 0.631519 2 C pz + 14 0.377027 2 C pz 20 0.352563 3 H s + 44 -0.336534 10 C pz 39 0.280605 9 H s + 24 -0.208528 5 H s 35 -0.200633 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.172877D-01 + MO Center= 6.6D-02, -4.7D-01, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.238143 6 C s 6 1.219922 1 C s + 39 -0.699014 9 H s 24 -0.668088 5 H s + 35 -0.656974 7 H s 20 -0.636262 3 H s + 45 0.621835 10 C s 37 -0.612912 8 H s + 22 -0.605002 4 H s 52 -0.514709 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.534077D-01 + MO Center= 2.8D-01, -2.3D-01, 1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.876172 8 H s 22 0.827963 4 H s + 32 -0.729666 6 C py 35 -0.672858 7 H s + 39 -0.667701 9 H s 8 -0.660185 1 C py + 52 0.562669 12 H s 24 -0.497074 5 H s + 47 -0.472888 10 C py 45 -0.445707 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.689346D-01 + MO Center= -2.0D-01, 7.1D-01, 8.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.016394 11 H s 52 -0.924725 12 H s + 46 0.844789 10 C px 22 0.739162 4 H s + 7 0.675572 1 C px 31 0.484193 6 C px + 37 -0.484518 8 H s 24 -0.430834 5 H s + 35 0.384405 7 H s 16 0.346751 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.827185D-01 + MO Center= -2.1D-01, -9.0D-01, 1.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800668 1 C s 30 -1.487236 6 C s + 24 -0.947354 5 H s 20 -0.861403 3 H s + 39 0.770712 9 H s 37 0.709902 8 H s + 22 -0.668439 4 H s 35 0.650136 7 H s + 8 -0.278853 1 C py 16 0.279658 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.898908D-01 + MO Center= 7.8D-02, -3.9D-01, -1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.928238 9 H s 45 0.924785 10 C s + 33 0.913294 6 C pz 35 -0.813316 7 H s + 20 0.744225 3 H s 9 0.725399 1 C pz + 24 -0.686754 5 H s 52 -0.611814 12 H s + 50 -0.568341 11 H s 18 -0.460261 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.996738D-01 + MO Center= 1.5D-01, 5.4D-01, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.581231 10 C s 50 -0.952535 11 H s + 30 -0.922757 6 C s 52 -0.892514 12 H s + 37 0.729184 8 H s 24 0.607097 5 H s + 35 0.600512 7 H s 9 -0.583881 1 C pz + 6 -0.562407 1 C s 33 -0.504972 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.086646D-01 + MO Center= -1.7D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.146844 3 H s 9 0.988923 1 C pz + 39 -0.988061 9 H s 35 0.931360 7 H s + 33 -0.913472 6 C pz 24 -0.852270 5 H s + 15 0.341272 2 C s 30 -0.292337 6 C s + 37 0.267344 8 H s 5 0.255292 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354700D-01 + MO Center= -9.3D-02, 2.4D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.095790 4 H s 37 -0.978996 8 H s + 32 0.863757 6 C py 8 -0.857683 1 C py + 50 -0.853121 11 H s 52 0.669172 12 H s + 46 -0.629199 10 C px 30 0.626011 6 C s + 24 -0.613676 5 H s 35 0.591315 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.568754D-01 + MO Center= -7.8D-02, -3.6D-01, -4.7D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.872973 2 C s 6 -1.092043 1 C s + 30 -1.094835 6 C s 31 1.086755 6 C px + 7 -0.985049 1 C px 45 -0.741717 10 C s + 17 -0.700976 2 C py 8 -0.570743 1 C py + 47 0.371705 10 C py 39 0.367699 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.447692D-01 + MO Center= 1.2D-01, 2.0D-01, -4.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.367996 2 C px 46 -1.498318 10 C px + 30 -1.253485 6 C s 52 1.158364 12 H s + 6 1.136827 1 C s 50 -1.104342 11 H s + 7 0.968071 1 C px 31 0.966403 6 C px + 32 -0.954048 6 C py 8 0.909023 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.336775D-01 + MO Center= 7.2D-02, 1.2D+00, -4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.105953 2 C py 45 -2.936265 10 C s + 47 2.862446 10 C py 15 2.338546 2 C s + 31 -0.903463 6 C px 7 0.845784 1 C px + 37 0.649756 8 H s 22 0.597988 4 H s + 6 0.459534 1 C s 8 -0.437832 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.499638D-01 + MO Center= -2.4D-02, -6.0D-01, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.632123 6 C px 8 0.509878 1 C py + 7 -0.478795 1 C px 27 -0.469263 6 C px + 3 0.429647 1 C px 21 -0.361677 4 H s + 36 -0.355740 8 H s 15 0.333421 2 C s + 43 0.326520 10 C py 4 -0.312844 1 C py + + + center of mass + -------------- + x = 0.01140359 y = 0.03056714 z = 0.02666962 + + moments of inertia (a.u.) + ------------------ + 197.424484163837 -4.524858995719 16.473994382190 + -4.524858995719 213.476673907632 5.976371554122 + 16.473994382190 5.976371554122 383.868014130205 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.026839 -0.135860 -0.135860 0.244880 + 1 0 1 0 -0.191387 0.088621 0.088621 -0.368628 + 1 0 0 1 -0.027073 -0.345173 -0.345173 0.663273 + + 2 2 0 0 -18.906393 -74.950758 -74.950758 130.995123 + 2 1 1 0 0.185466 -1.462547 -1.462547 3.110561 + 2 1 0 1 -0.081147 5.180402 5.180402 -10.441951 + 2 0 2 0 -19.450683 -68.822238 -68.822238 118.193792 + 2 0 1 1 -0.156593 1.800042 1.800042 -3.756678 + 2 0 0 2 -20.688441 -16.733917 -16.733917 12.779392 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430953 -1.247506 0.263578 0.001314 -0.001694 -0.002214 + 2 C 0.013821 0.230943 0.116989 0.001682 -0.003494 -0.002891 + 3 H -2.765213 -2.337306 -1.478577 -0.002402 -0.001764 -0.000735 + 4 H -4.024673 0.028308 0.540186 0.003367 -0.000349 -0.000705 + 5 H -2.373452 -2.608209 1.823758 0.000490 0.000093 -0.001413 + 6 C 2.341833 -1.359674 -0.146967 0.001122 -0.002260 0.003567 + 7 H 2.493392 -2.750793 1.397531 0.001871 0.004057 0.011586 + 8 H 4.077404 -0.237477 -0.167709 0.001035 -0.001674 0.000634 + 9 H 2.012629 -2.110684 -2.051975 -0.014791 0.019648 -0.003301 + 10 C 0.141236 2.726509 -0.094729 0.001712 -0.004528 -0.007302 + 11 H -1.524568 3.886192 0.075651 0.003684 -0.005324 0.003398 + 12 H 1.953747 3.659710 -0.308817 0.000916 -0.002710 -0.000623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36603383657163 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 347.2 + Time prior to 1st pass: 347.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.938D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3394436252 -2.77D+02 5.01D-04 4.30D-04 347.9 + d= 0,ls=0.0,diis 2 -156.3395299243 -8.63D-05 1.62D-04 2.84D-05 348.3 + d= 0,ls=0.0,diis 3 -156.3395306422 -7.18D-07 7.23D-05 2.69D-05 348.6 + d= 0,ls=0.0,diis 4 -156.3395340098 -3.37D-06 9.90D-06 1.86D-07 348.9 + d= 0,ls=0.0,diis 5 -156.3395340201 -1.03D-08 5.57D-06 1.23D-07 349.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3395340361 -1.60D-08 1.20D-06 3.63D-09 349.5 + d= 0,ls=0.0,diis 7 -156.3395340366 -5.46D-10 2.44D-07 3.93D-11 349.8 + + + Total DFT energy = -156.339534036638 + One electron energy = -447.371913824463 + Coulomb energy = 194.959053185142 + Exchange-Corr. energy = -24.604104767263 + Nuclear repulsion energy = 120.677431369946 + + Numeric. integr. density = 31.999974210803 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009282D+01 + MO Center= 9.2D-02, 1.4D+00, -1.3D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985353 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.167111D-01 + MO Center= 1.1D-01, 7.6D-04, -7.9D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.348502 2 C s 30 0.254460 6 C s + 6 0.206750 1 C s 45 0.178031 10 C s + 11 0.167649 2 C s 10 -0.163983 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.943214D-01 + MO Center= -5.4D-01, -5.5D-01, 8.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548508 1 C s 30 -0.334692 6 C s + 1 -0.178888 1 C s 2 0.169019 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.762035D-01 + MO Center= 3.6D-01, 4.1D-01, -3.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415585 10 C s 30 0.391996 6 C s + 13 -0.200356 2 C py 41 -0.171755 10 C s + 40 0.164644 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.164228D-01 + MO Center= 1.7D-01, 2.7D-01, 2.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475369 2 C s 45 -0.269117 10 C s + 30 -0.232917 6 C s 43 -0.193101 10 C py + 6 -0.187007 1 C s 27 -0.162033 6 C px + 3 0.150880 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.609084D-01 + MO Center= 3.2D-01, -2.7D-01, 4.1D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.210815 6 C pz 42 -0.175102 10 C px + 34 0.161714 7 H s 33 0.159055 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.451154D-01 + MO Center= 5.0D-03, 2.6D-01, 4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.236119 10 C py 13 0.228356 2 C py + 3 -0.187484 1 C px 27 0.183273 6 C px + 17 0.167221 2 C py 45 -0.165319 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.378095D-01 + MO Center= -6.2D-02, 1.6D-02, -3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.215773 10 C px 29 0.179973 6 C pz + 5 0.161565 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.931212D-01 + MO Center= -6.5D-01, -7.9D-01, -6.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.313253 1 C pz 9 0.250083 1 C pz + 19 -0.217135 3 H s 20 -0.202429 3 H s + 29 -0.191890 6 C pz 33 -0.163132 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.724987D-01 + MO Center= -5.5D-01, 1.7D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.284370 1 C py 8 0.224798 1 C py + 42 0.203057 10 C px 21 0.172145 4 H s + 23 -0.171871 5 H s 24 -0.169979 5 H s + 51 0.159145 12 H s 52 0.158666 12 H s + 22 0.156580 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.511376D-01 + MO Center= 5.4D-01, -3.8D-01, 8.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.231806 1 C px 37 0.218259 8 H s + 28 0.206753 6 C py 36 0.201020 8 H s + 27 0.187772 6 C px 13 -0.177883 2 C py + 7 0.176817 1 C px 32 0.170234 6 C py + 12 -0.158689 2 C px 31 0.153864 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.249860D-01 + MO Center= 3.0D-01, 6.2D-02, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.254726 2 C px 28 0.248469 6 C py + 32 0.197287 6 C py 16 0.190975 2 C px + 50 0.171282 11 H s 27 -0.164890 6 C px + 3 -0.150237 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.330259D-01 + MO Center= 9.6D-02, 6.1D-01, -9.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.372952 10 C pz 44 0.344294 10 C pz + 18 0.313189 2 C pz 14 0.293091 2 C pz + 39 0.151033 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.707090D-02 + MO Center= -4.2D-02, 5.1D-01, -7.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.649675 2 C pz 48 -0.620740 10 C pz + 20 0.423856 3 H s 14 0.376233 2 C pz + 39 0.326143 9 H s 44 -0.320499 10 C pz + 6 -0.167052 1 C s 9 0.152098 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.060905D-01 + MO Center= 4.3D-01, -7.7D-01, -1.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.266409 6 C s 6 0.946463 1 C s + 39 -0.918982 9 H s 35 -0.748686 7 H s + 24 -0.627512 5 H s 20 -0.531048 3 H s + 45 0.464218 10 C s 37 -0.395064 8 H s + 52 -0.387812 12 H s 32 -0.383816 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.446059D-01 + MO Center= 3.1D-01, 9.1D-02, 2.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.963099 4 H s 37 0.935343 8 H s + 6 -0.800125 1 C s 52 0.666719 12 H s + 32 -0.605113 6 C py 39 -0.600748 9 H s + 45 -0.551619 10 C s 31 -0.505686 6 C px + 47 -0.484629 10 C py 35 -0.478539 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.694608D-01 + MO Center= -1.7D-01, 6.7D-01, 7.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.021337 11 H s 52 -0.878771 12 H s + 22 0.852660 4 H s 46 0.829913 10 C px + 7 0.729089 1 C px 37 -0.542871 8 H s + 35 0.457895 7 H s 31 0.444475 6 C px + 33 -0.345049 6 C pz 16 0.290010 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.768692D-01 + MO Center= -2.0D-01, -1.1D+00, 1.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.411079 5 H s 6 -1.238645 1 C s + 30 1.002724 6 C s 39 -0.988183 9 H s + 33 -0.651218 6 C pz 37 -0.638464 8 H s + 8 0.627194 1 C py 9 -0.414572 1 C pz + 20 0.379574 3 H s 32 0.283022 6 C py + + Vector 22 Occ=0.000000D+00 E= 1.822178D-01 + MO Center= -2.1D-01, -5.5D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.375548 1 C s 20 -1.153113 3 H s + 35 1.038954 7 H s 33 -0.714246 6 C pz + 45 -0.704860 10 C s 52 0.595741 12 H s + 22 -0.563349 4 H s 9 -0.542287 1 C pz + 30 -0.543261 6 C s 50 0.425717 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.019173D-01 + MO Center= 5.8D-01, 7.2D-01, 9.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.647781 10 C s 30 -1.239082 6 C s + 50 -1.016922 11 H s 52 -0.962178 12 H s + 37 0.925443 8 H s 35 0.659313 7 H s + 33 -0.494647 6 C pz 17 -0.457242 2 C py + 6 -0.424798 1 C s 24 0.368030 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.106396D-01 + MO Center= -6.0D-01, -9.5D-01, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288209 3 H s 9 1.107262 1 C pz + 24 -0.794620 5 H s 35 0.749118 7 H s + 39 -0.735726 9 H s 33 -0.665551 6 C pz + 22 -0.647775 4 H s 30 -0.509463 6 C s + 15 0.504193 2 C s 37 0.362645 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.360866D-01 + MO Center= -2.0D-01, 2.3D-01, 2.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.059705 4 H s 50 -0.970521 11 H s + 8 -0.849752 1 C py 37 -0.836114 8 H s + 32 0.831639 6 C py 24 -0.735003 5 H s + 30 0.706840 6 C s 35 0.698499 7 H s + 46 -0.644622 10 C px 52 0.611190 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.605991D-01 + MO Center= -1.8D-01, -3.7D-01, 3.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.871927 2 C s 6 -1.160221 1 C s + 31 1.094552 6 C px 30 -1.025651 6 C s + 7 -0.999508 1 C px 17 -0.722807 2 C py + 45 -0.714985 10 C s 8 -0.652886 1 C py + 37 -0.368990 8 H s 47 0.364800 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.417402D-01 + MO Center= 2.1D-01, 2.2D-01, -3.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.335729 2 C px 46 -1.485213 10 C px + 30 -1.354835 6 C s 52 1.195700 12 H s + 6 1.115286 1 C s 50 -1.076076 11 H s + 31 1.028893 6 C px 7 0.915128 1 C px + 32 -0.901685 6 C py 8 0.874309 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.229009D-01 + MO Center= 9.7D-02, 1.1D+00, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.052584 2 C py 45 -2.974222 10 C s + 47 2.762328 10 C py 15 2.348737 2 C s + 31 -0.859451 6 C px 7 0.826318 1 C px + 37 0.623146 8 H s 22 0.526871 4 H s + 48 -0.516822 10 C pz 6 0.487150 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.501921D-01 + MO Center= -3.8D-02, -6.5D-01, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.692841 6 C px 8 0.582038 1 C py + 27 -0.479410 6 C px 7 -0.438047 1 C px + 3 0.423944 1 C px 15 0.361034 2 C s + 21 -0.359074 4 H s 36 -0.338869 8 H s + 4 -0.320900 1 C py 43 0.308162 10 C py + + + center of mass + -------------- + x = 0.02345903 y = 0.00555557 z = 0.03746018 + + moments of inertia (a.u.) + ------------------ + 194.408219504753 -8.656243461305 14.153555131925 + -8.656243461305 212.266623194802 15.699160859453 + 14.153555131925 15.699160859453 376.648364409266 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.054400 -0.303354 -0.303354 0.552308 + 1 0 1 0 -0.189048 0.408702 0.408702 -1.006451 + 1 0 0 1 -0.018661 -0.478553 -0.478553 0.938445 + + 2 2 0 0 -19.014494 -73.984306 -73.984306 128.954119 + 2 1 1 0 0.376922 -2.876098 -2.876098 6.129118 + 2 1 0 1 0.105652 4.438012 4.438012 -8.770373 + 2 0 2 0 -19.861886 -67.354484 -67.354484 114.847082 + 2 0 1 1 -0.427065 4.780689 4.780689 -9.988443 + 2 0 0 2 -20.590511 -17.203274 -17.203274 13.816037 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.406438 -1.300123 0.298225 0.002554 -0.003672 -0.004414 + 2 C 0.017903 0.211496 0.201860 0.005112 -0.009145 -0.011015 + 3 H -2.791409 -2.284036 -1.499798 -0.004020 -0.002915 -0.001248 + 4 H -3.974340 -0.030038 0.677315 0.006928 -0.000453 -0.001314 + 5 H -2.324393 -2.755331 1.765894 0.000492 -0.000321 -0.002241 + 6 C 2.342502 -1.356460 -0.054086 0.003662 -0.005727 0.010586 + 7 H 2.447006 -2.829722 1.451213 0.003897 0.005076 0.027261 + 8 H 4.092492 -0.255021 0.064556 0.003342 -0.001951 0.002642 + 9 H 1.784942 -1.575310 -2.108094 -0.034740 0.041428 -0.012025 + 10 C 0.173454 2.667794 -0.252093 0.003209 -0.008633 -0.015107 + 11 H -1.460563 3.849044 -0.073143 0.007457 -0.009429 0.007656 + 12 H 2.014047 3.537720 -0.502930 0.002109 -0.004259 -0.000781 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.33953403663801 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 350.4 + Time prior to 1st pass: 350.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.864D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2765318544 -2.77D+02 5.94D-04 5.64D-04 351.4 + d= 0,ls=0.0,diis 2 -156.2766539672 -1.22D-04 1.81D-04 2.60D-05 351.7 + d= 0,ls=0.0,diis 3 -156.2766541171 -1.50D-07 8.94D-05 3.05D-05 352.0 + d= 0,ls=0.0,diis 4 -156.2766580496 -3.93D-06 1.72D-05 5.81D-07 352.3 + d= 0,ls=0.0,diis 5 -156.2766581233 -7.37D-08 7.23D-06 1.24D-07 352.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2766581390 -1.57D-08 2.33D-06 1.63D-08 352.8 + d= 0,ls=0.0,diis 7 -156.2766581413 -2.31D-09 6.78D-07 3.03D-10 353.1 + + + Total DFT energy = -156.276658141309 + One electron energy = -447.309539651226 + Coulomb energy = 194.877329724701 + Exchange-Corr. energy = -24.555075952935 + Nuclear repulsion energy = 120.710627738150 + + Numeric. integr. density = 32.000031244417 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008677D+01 + MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985479 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.281769D-01 + MO Center= 1.5D-01, -2.9D-02, -3.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.391305 2 C s 30 0.231418 6 C s + 6 0.188736 1 C s 10 -0.168420 2 C s + 11 0.165158 2 C s 45 0.154614 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.981821D-01 + MO Center= -6.7D-01, -5.2D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564095 1 C s 30 -0.267262 6 C s + 1 -0.184730 1 C s 2 0.174869 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.706265D-01 + MO Center= 4.3D-01, 4.0D-01, -1.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.414410 10 C s 30 0.403605 6 C s + 13 -0.201979 2 C py 41 -0.168488 10 C s + 40 0.162851 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.227106D-01 + MO Center= 4.0D-01, 5.2D-02, 6.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468339 2 C s 30 -0.284701 6 C s + 45 -0.268760 10 C s 6 -0.179063 1 C s + 27 -0.175279 6 C px 43 -0.161189 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.703272D-01 + MO Center= 1.2D-01, -2.2D-01, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.175235 10 C px 29 -0.172920 6 C pz + 12 0.163982 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.469093D-01 + MO Center= 6.8D-03, 1.7D-01, 6.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222415 10 C py 13 0.217139 2 C py + 27 0.190057 6 C px 45 -0.190464 10 C s + 17 0.172967 2 C py 3 -0.169421 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.289332D-01 + MO Center= -4.3D-01, -8.0D-02, 3.9D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.247528 1 C pz 9 0.190872 1 C pz + 42 0.185201 10 C px 23 0.157656 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.897919D-01 + MO Center= -5.0D-01, -3.7D-01, -7.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.228598 1 C pz 9 0.185765 1 C pz + 19 -0.185474 3 H s 29 -0.175330 6 C pz + 20 -0.173595 3 H s 43 0.172234 10 C py + 4 0.162313 1 C py 33 -0.155460 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.733220D-01 + MO Center= -2.9D-01, 4.1D-02, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245918 1 C py 42 0.227171 10 C px + 8 0.196065 1 C py 23 -0.175665 5 H s + 24 -0.170339 5 H s 51 0.164683 12 H s + 46 0.160569 10 C px 52 0.159369 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.524730D-01 + MO Center= 3.3D-01, -2.4D-01, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.255499 1 C px 37 0.204668 8 H s + 7 0.199245 1 C px 12 -0.196794 2 C px + 27 0.197738 6 C px 36 0.181190 8 H s + 31 0.152822 6 C px 28 0.150363 6 C py + + Vector 15 Occ=2.000000D+00 E=-3.251762D-01 + MO Center= 3.3D-01, -1.4D-01, -3.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.245961 6 C py 12 0.211845 2 C px + 32 0.193137 6 C py 39 -0.181587 9 H s + 16 0.164935 2 C px 14 0.163274 2 C pz + + Vector 16 Occ=2.000000D+00 E=-2.068322D-01 + MO Center= 3.3D-01, 4.7D-01, -2.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.385881 10 C pz 44 0.338170 10 C pz + 18 0.277738 2 C pz 33 -0.232929 6 C pz + 14 0.229057 2 C pz 39 0.204557 9 H s + 29 -0.192964 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.359484D-02 + MO Center= -2.9D-02, 4.1D-01, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.694886 2 C pz 48 -0.573494 10 C pz + 20 0.456279 3 H s 39 0.436873 9 H s + 14 0.381241 2 C pz 44 -0.289429 10 C pz + 45 0.190242 10 C s 6 -0.185855 1 C s + 9 0.159858 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.094482D-02 + MO Center= 8.6D-01, -7.1D-01, -5.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.065134 9 H s 30 -0.950781 6 C s + 35 0.493417 7 H s 33 0.470375 6 C pz + 32 0.318851 6 C py 6 -0.316542 1 C s + 24 0.246333 5 H s 45 -0.233045 10 C s + 20 0.224710 3 H s 15 -0.222123 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.337935D-01 + MO Center= -1.2D-01, 7.9D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.380279 1 C s 22 -0.927598 4 H s + 37 -0.844176 8 H s 52 -0.717599 12 H s + 24 -0.637566 5 H s 45 0.630604 10 C s + 31 0.512420 6 C px 47 0.500519 10 C py + 30 0.465671 6 C s 50 -0.454975 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.614200D-01 + MO Center= 5.1D-01, -8.8D-01, 4.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.148271 7 H s 24 0.923018 5 H s + 37 -0.775926 8 H s 33 -0.728115 6 C pz + 32 0.707506 6 C py 8 0.649923 1 C py + 39 -0.532960 9 H s 9 -0.347990 1 C pz + 22 -0.315802 4 H s 50 0.310509 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.686705D-01 + MO Center= -6.5D-01, 3.5D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.007460 4 H s 50 0.891849 11 H s + 52 -0.834713 12 H s 7 0.800978 1 C px + 24 -0.783666 5 H s 46 0.747117 10 C px + 8 -0.450987 1 C py 31 0.349659 6 C px + 16 0.299013 2 C px 30 -0.245013 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.793072D-01 + MO Center= -2.6D-01, -7.0D-01, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.702176 1 C s 20 -1.142983 3 H s + 30 -0.925465 6 C s 35 0.829139 7 H s + 24 -0.733543 5 H s 37 0.607007 8 H s + 45 -0.533531 10 C s 52 0.507687 12 H s + 33 -0.449624 6 C pz 22 -0.435376 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.006451D-01 + MO Center= 7.6D-01, 4.2D-01, 6.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.524764 6 C s 45 -1.396583 10 C s + 37 -1.014153 8 H s 50 0.926690 11 H s + 52 0.882231 12 H s 35 -0.766799 7 H s + 15 -0.543254 2 C s 20 -0.494779 3 H s + 17 0.455965 2 C py 33 0.438313 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.086614D-01 + MO Center= -1.0D+00, -3.7D-01, -1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288491 3 H s 9 1.165561 1 C pz + 45 -1.075283 10 C s 22 -0.832346 4 H s + 24 -0.805660 5 H s 50 0.602657 11 H s + 52 0.530787 12 H s 15 0.445012 2 C s + 18 -0.419232 2 C pz 39 -0.362847 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.400700D-01 + MO Center= -9.9D-02, 2.8D-01, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.063429 11 H s 22 -0.931949 4 H s + 32 -0.826894 6 C py 37 0.817393 8 H s + 8 0.793380 1 C py 24 0.783249 5 H s + 35 -0.736296 7 H s 46 0.734134 10 C px + 52 -0.699906 12 H s 30 -0.595732 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.551596D-01 + MO Center= -2.9D-01, -3.7D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.857104 2 C s 6 -1.238257 1 C s + 7 -1.027394 1 C px 31 1.015873 6 C px + 30 -0.832193 6 C s 45 -0.732998 10 C s + 17 -0.688738 2 C py 8 -0.677067 1 C py + 50 0.392673 11 H s 37 -0.379595 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.453921D-01 + MO Center= 3.4D-01, 1.7D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.361254 2 C px 30 -1.454595 6 C s + 46 -1.432280 10 C px 52 1.156027 12 H s + 31 1.121087 6 C px 6 1.041389 1 C s + 50 -1.022063 11 H s 32 -1.008741 6 C py + 7 0.851311 1 C px 8 0.838280 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.143613D-01 + MO Center= 1.3D-01, 1.1D+00, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.971779 2 C py 45 -2.866356 10 C s + 47 2.613315 10 C py 15 2.157326 2 C s + 31 -0.944014 6 C px 7 0.783959 1 C px + 37 0.658510 8 H s 48 -0.635893 10 C pz + 18 -0.627688 2 C pz 22 0.481277 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.485227D-01 + MO Center= -9.2D-02, -6.0D-01, 8.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.631490 6 C px 8 0.602964 1 C py + 27 -0.479176 6 C px 3 0.398583 1 C px + 7 -0.396116 1 C px 21 -0.364779 4 H s + 4 -0.340582 1 C py 43 0.341836 10 C py + 23 0.308341 5 H s 36 -0.306676 8 H s + + + center of mass + -------------- + x = 0.04787660 y = -0.03147948 z = 0.03148879 + + moments of inertia (a.u.) + ------------------ + 193.116150725472 -11.184261384280 8.971951718235 + -11.184261384280 214.376825133885 26.424474355537 + 8.971951718235 26.424474355537 372.483435209983 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.112342 -0.643663 -0.643663 1.174984 + 1 0 1 0 -0.216228 0.867329 0.867329 -1.950887 + 1 0 0 1 0.044245 -0.370961 -0.370961 0.786167 + + 2 2 0 0 -19.189229 -73.692855 -73.692855 128.196482 + 2 1 1 0 0.594808 -3.787929 -3.787929 8.170666 + 2 1 0 1 0.314083 2.902178 2.902178 -5.490273 + 2 0 2 0 -20.397791 -66.292577 -66.292577 112.187362 + 2 0 1 1 -0.659705 7.998311 7.998311 -16.656327 + 2 0 0 2 -20.647420 -18.105629 -18.105629 15.563838 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.382014 -1.351902 0.306688 0.002826 -0.004958 -0.004348 + 2 C 0.049672 0.158225 0.177284 0.014881 -0.023309 -0.023943 + 3 H -2.829205 -2.252108 -1.514585 -0.003042 -0.001748 -0.000730 + 4 H -3.915883 -0.074424 0.781170 0.007255 -0.000621 -0.001308 + 5 H -2.281543 -2.863073 1.715592 -0.000701 -0.001222 -0.002024 + 6 C 2.381535 -1.374952 0.102479 0.008942 -0.006326 0.039871 + 7 H 2.428117 -2.896790 1.588948 0.004811 0.002643 0.035507 + 8 H 4.126599 -0.273195 0.251211 0.004766 -0.001353 0.003162 + 9 H 1.474809 -1.035254 -2.187141 -0.057575 0.061923 -0.034997 + 10 C 0.202764 2.602448 -0.423002 0.004615 -0.009572 -0.022195 + 11 H -1.401755 3.798164 -0.179070 0.010432 -0.010407 0.011297 + 12 H 2.062107 3.442875 -0.650656 0.002789 -0.005049 -0.000290 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.27665814130927 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 353.8 + Time prior to 1st pass: 353.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.847D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2074937766 -2.76D+02 4.29D-04 3.08D-04 354.3 + d= 0,ls=0.0,diis 2 -156.2075507870 -5.70D-05 1.99D-04 1.16D-05 354.6 + d= 0,ls=0.0,diis 3 -156.2075464643 4.32D-06 1.46D-04 4.27D-05 354.9 + d= 0,ls=0.0,diis 4 -156.2075525765 -6.11D-06 3.77D-05 4.50D-06 355.2 + d= 0,ls=0.0,diis 5 -156.2075532469 -6.70D-07 8.43D-06 6.90D-08 355.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2075532571 -1.02D-08 2.63D-06 1.94D-08 355.7 + d= 0,ls=0.0,diis 7 -156.2075532598 -2.74D-09 3.17D-06 2.46D-09 356.0 + + + Total DFT energy = -156.207553259797 + One electron energy = -446.134059667897 + Coulomb energy = 194.249676387660 + Exchange-Corr. energy = -24.522802823027 + Nuclear repulsion energy = 120.199632843466 + + Numeric. integr. density = 31.999985111175 + + Total iterative time = 2.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008788D+01 + MO Center= 1.2D-01, 1.4D+00, -3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985573 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.372368D-01 + MO Center= 1.4D-01, -4.7D-02, -7.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457009 2 C s 6 0.190402 1 C s + 10 -0.175630 2 C s 11 0.166133 2 C s + 30 0.165120 6 C s + + Vector 6 Occ=2.000000D+00 E=-7.021374D-01 + MO Center= -7.3D-01, -5.0D-01, 9.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564069 1 C s 30 -0.194807 6 C s + 1 -0.186343 1 C s 2 0.177140 1 C s + 12 -0.150462 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.636566D-01 + MO Center= 5.1D-01, 3.0D-01, 2.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.401942 6 C s 45 -0.398533 10 C s + 13 -0.197366 2 C py 41 -0.158601 10 C s + 40 0.154909 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.326746D-01 + MO Center= 4.6D-01, 4.3D-02, 6.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469810 2 C s 30 -0.325882 6 C s + 45 -0.298554 10 C s 6 -0.167339 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.746740D-01 + MO Center= -6.8D-02, -2.0D-01, -2.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.178247 2 C px 42 0.169374 10 C px + 16 0.161704 2 C px 3 -0.159754 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.478389D-01 + MO Center= -3.0D-02, 5.5D-02, 9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.199295 2 C py 4 0.194945 1 C py + 27 0.193312 6 C px 43 -0.192832 10 C py + 45 -0.189642 10 C s 17 0.167550 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.320934D-01 + MO Center= -6.0D-01, -3.7D-01, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292245 1 C pz 9 0.226429 1 C pz + 19 -0.161179 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.801313D-01 + MO Center= -4.6D-01, -2.3D-02, 5.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.241399 10 C py 13 -0.238436 2 C py + 4 0.217588 1 C py 8 0.178456 1 C py + 21 0.174903 4 H s 22 0.173862 4 H s + 17 -0.162913 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.742215D-01 + MO Center= 2.4D-01, 7.7D-02, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.240788 10 C px 46 0.173709 10 C px + 28 -0.165390 6 C py 4 0.159274 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.574979D-01 + MO Center= 2.3D-01, -1.3D-01, 5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.206905 1 C px 28 0.163633 6 C py + 7 0.161729 1 C px 37 0.155419 8 H s + 42 0.152562 10 C px 12 -0.151701 2 C px + 52 0.150183 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.436978D-01 + MO Center= 8.4D-02, -1.5D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.225327 2 C px 39 -0.195881 9 H s + 27 -0.182680 6 C px 14 0.179910 2 C pz + 16 0.164409 2 C px 5 -0.160848 1 C pz + 20 0.161061 3 H s 18 0.157113 2 C pz + 28 0.156967 6 C py + + Vector 16 Occ=2.000000D+00 E=-1.623400D-01 + MO Center= 6.4D-01, 2.9D-01, -2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.446079 10 C pz 33 -0.385215 6 C pz + 44 0.341251 10 C pz 29 -0.264242 6 C pz + 32 -0.201898 6 C py 28 -0.182761 6 C py + 39 0.156939 9 H s + + Vector 17 Occ=0.000000D+00 E=-2.392399D-02 + MO Center= 7.4D-01, -2.1D-01, -5.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.809009 9 H s 30 -0.506625 6 C s + 33 0.439445 6 C pz 48 0.318189 10 C pz + 29 0.277759 6 C pz 45 -0.278717 10 C s + 38 0.246842 9 H s 44 0.210024 10 C pz + 35 0.201424 7 H s 32 0.186593 6 C py + + Vector 18 Occ=0.000000D+00 E= 3.365073D-02 + MO Center= 5.3D-02, 5.1D-02, -4.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.786006 2 C pz 39 0.773339 9 H s + 20 0.503015 3 H s 48 -0.402355 10 C pz + 14 0.396006 2 C pz 15 -0.397144 2 C s + 6 -0.191159 1 C s 44 -0.191026 10 C pz + 17 0.179126 2 C py 9 0.175246 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.284726D-01 + MO Center= -3.3D-01, -2.3D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.447950 1 C s 24 -0.876806 5 H s + 22 -0.856133 4 H s 37 -0.669807 8 H s + 52 -0.643102 12 H s 30 0.604248 6 C s + 45 0.589888 10 C s 20 -0.486077 3 H s + 35 -0.475462 7 H s 47 0.476397 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.618774D-01 + MO Center= -5.8D-01, -7.9D-01, 5.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.123267 5 H s 22 1.055315 4 H s + 8 -0.932251 1 C py 35 -0.828119 7 H s + 32 -0.598236 6 C py 37 0.580793 8 H s + 33 0.396841 6 C pz 9 0.323685 1 C pz + 7 0.319740 1 C px 4 -0.254008 1 C py + + Vector 21 Occ=0.000000D+00 E= 1.664534D-01 + MO Center= 1.2D-01, 3.4D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.917610 11 H s 52 -0.848326 12 H s + 7 0.787167 1 C px 46 0.744662 10 C px + 35 0.723782 7 H s 37 -0.612373 8 H s + 22 0.538205 4 H s 15 -0.474982 2 C s + 16 0.431819 2 C px 6 0.427943 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.783669D-01 + MO Center= -2.7D-01, -4.8D-01, -1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.780570 1 C s 20 -1.186817 3 H s + 30 -0.849695 6 C s 37 0.670693 8 H s + 45 -0.660519 10 C s 35 0.637488 7 H s + 52 0.622230 12 H s 24 -0.604973 5 H s + 15 -0.526937 2 C s 22 -0.499508 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.031065D-01 + MO Center= 2.0D-01, -6.1D-01, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.621050 6 C s 20 -1.004440 3 H s + 37 -0.889231 8 H s 35 -0.882126 7 H s + 9 -0.872868 1 C pz 15 -0.742210 2 C s + 24 0.591360 5 H s 45 -0.588122 10 C s + 22 0.525463 4 H s 50 0.465889 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.073076D-01 + MO Center= -3.6D-01, 5.7D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.691401 10 C s 50 -1.003097 11 H s + 52 -0.917536 12 H s 20 -0.902753 3 H s + 9 -0.814224 1 C pz 22 0.692850 4 H s + 30 -0.642161 6 C s 24 0.503672 5 H s + 37 0.446049 8 H s 18 0.376708 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.458609D-01 + MO Center= -2.3D-01, -3.2D-01, 2.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.736044 2 C s 6 -1.137999 1 C s + 7 -0.948242 1 C px 31 0.900028 6 C px + 45 -0.886726 10 C s 30 -0.733129 6 C s + 8 -0.674178 1 C py 35 0.533690 7 H s + 37 -0.465170 8 H s 50 0.455819 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.489420D-01 + MO Center= 3.2D-01, 3.3D-01, 2.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.079113 11 H s 37 0.943010 8 H s + 52 -0.932017 12 H s 46 0.904585 10 C px + 35 -0.865370 7 H s 32 -0.857071 6 C py + 24 0.758767 5 H s 22 -0.710810 4 H s + 8 0.586381 1 C py 30 -0.470409 6 C s + + Vector 27 Occ=0.000000D+00 E= 3.540798D-01 + MO Center= 4.4D-01, 4.7D-02, 5.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.357832 2 C px 30 -1.432744 6 C s + 15 1.391422 2 C s 32 -1.250633 6 C py + 46 -1.252301 10 C px 31 1.005745 6 C px + 50 -0.947417 11 H s 6 0.933834 1 C s + 52 0.938254 12 H s 7 0.891477 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.058872D-01 + MO Center= 2.5D-01, 7.6D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.744488 2 C py 45 -2.267938 10 C s + 47 2.260648 10 C py 31 -1.324064 6 C px + 15 1.292361 2 C s 30 0.836031 6 C s + 37 0.794221 8 H s 18 -0.685347 2 C pz + 7 0.658367 1 C px 52 -0.567006 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.477494D-01 + MO Center= -2.2D-01, -4.4D-01, 7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.599237 1 C py 31 0.514931 6 C px + 7 -0.444709 1 C px 27 -0.440658 6 C px + 43 0.391116 10 C py 4 -0.381778 1 C py + 21 -0.383063 4 H s 47 -0.381785 10 C py + 3 0.363187 1 C px 23 0.320727 5 H s + + + center of mass + -------------- + x = 0.08698819 y = -0.07910519 z = 0.02405693 + + moments of inertia (a.u.) + ------------------ + 195.577812828121 -11.809849812698 0.281250856981 + -11.809849812698 220.855087758083 37.833620963917 + 0.281250856981 37.833620963917 373.091609223850 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.280447 -1.226410 -1.226410 2.172374 + 1 0 1 0 -0.247191 1.459103 1.459103 -3.165397 + 1 0 0 1 -0.012156 -0.304401 -0.304401 0.596647 + + 2 2 0 0 -19.578872 -74.333797 -74.333797 129.088722 + 2 1 1 0 0.938455 -3.957355 -3.957355 8.853165 + 2 1 0 1 -0.015421 0.228949 0.228949 -0.473319 + 2 0 2 0 -20.948435 -66.012811 -66.012811 111.077187 + 2 0 1 1 -0.321710 11.510170 11.510170 -23.342050 + 2 0 0 2 -20.483686 -19.338885 -19.338885 18.194083 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.364442 -1.390795 0.298653 0.001523 -0.002242 -0.000352 + 2 C 0.134072 0.034252 0.051393 0.007560 -0.015565 0.002397 + 3 H -2.859518 -2.242133 -1.520116 0.001371 0.001121 -0.000394 + 4 H -3.870841 -0.092342 0.828359 0.002282 -0.001601 -0.001013 + 5 H -2.261008 -2.914484 1.691005 -0.002184 -0.001322 -0.001575 + 6 C 2.452600 -1.410376 0.361298 -0.004029 0.003829 0.019649 + 7 H 2.433383 -2.954858 1.733378 0.001975 0.008168 0.018383 + 8 H 4.164357 -0.288851 0.347703 -0.001709 -0.000192 -0.000323 + 9 H 1.126529 -0.566242 -2.291872 -0.022000 0.030885 -0.033603 + 10 C 0.229204 2.557837 -0.585799 0.003691 -0.010820 -0.015794 + 11 H -1.360677 3.750055 -0.227898 0.010416 -0.006314 0.012405 + 12 H 2.091543 3.397950 -0.717186 0.001105 -0.005946 0.000220 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.20755325979738 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 356.7 + Time prior to 1st pass: 356.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.865D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2071931208 -2.76D+02 4.27D-04 3.08D-04 357.4 + d= 0,ls=0.0,diis 2 -156.2072499982 -5.69D-05 2.03D-04 1.20D-05 357.7 + d= 0,ls=0.0,diis 3 -156.2072453500 4.65D-06 1.50D-04 4.53D-05 358.0 + d= 0,ls=0.0,diis 4 -156.2072518317 -6.48D-06 3.84D-05 4.69D-06 358.3 + d= 0,ls=0.0,diis 5 -156.2072525315 -7.00D-07 8.53D-06 6.92D-08 358.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2072525418 -1.03D-08 2.70D-06 2.02D-08 358.9 + d= 0,ls=0.0,diis 7 -156.2072525447 -2.86D-09 3.25D-06 2.57D-09 359.2 + + + Total DFT energy = -156.207252544672 + One electron energy = -446.123331780190 + Coulomb energy = 194.244097368180 + Exchange-Corr. energy = -24.522760438635 + Nuclear repulsion energy = 120.194742305973 + + Numeric. integr. density = 31.999982857560 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008806D+01 + MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985573 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.373069D-01 + MO Center= 1.3D-01, -3.5D-02, -8.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457559 2 C s 6 0.190475 1 C s + 10 -0.175688 2 C s 11 0.166148 2 C s + 45 0.164397 10 C s + + Vector 6 Occ=2.000000D+00 E=-7.021607D-01 + MO Center= -7.5D-01, -4.7D-01, 8.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564046 1 C s 45 -0.193710 10 C s + 1 -0.186362 1 C s 2 0.177169 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.635947D-01 + MO Center= 5.8D-01, 1.7D-01, 6.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.402038 10 C s 30 0.398317 6 C s + 13 -0.174458 2 C py 26 0.158429 6 C s + 25 -0.154755 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.327649D-01 + MO Center= 3.5D-01, 2.5D-01, 3.8D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469739 2 C s 45 -0.326188 10 C s + 30 -0.298907 6 C s 43 -0.176686 10 C py + 6 -0.167175 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.747059D-01 + MO Center= -1.2D-01, -1.1D-01, -5.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.182764 1 C px 42 -0.156686 10 C px + 12 -0.153703 2 C px 16 -0.151081 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.478381D-01 + MO Center= 7.8D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.212615 1 C py 27 0.201765 6 C px + 30 0.189405 6 C s 13 0.155358 2 C py + 42 -0.152266 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.321436D-01 + MO Center= -5.6D-01, -4.4D-01, 5.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.261295 1 C pz 9 0.203500 1 C pz + 28 0.164412 6 C py 19 -0.160979 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.800221D-01 + MO Center= -2.2D-01, -4.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.182688 1 C pz 43 -0.177357 10 C py + 23 0.176154 5 H s 27 0.176334 6 C px + 24 0.175004 5 H s 28 -0.162543 6 C py + 13 0.155483 2 C py 12 -0.154235 2 C px + 9 0.152124 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.741919D-01 + MO Center= 2.5D-01, 9.0D-02, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.238347 10 C px 28 -0.196848 6 C py + 4 0.190018 1 C py 46 0.176315 10 C px + 8 0.152323 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.576060D-01 + MO Center= 7.7D-02, 1.3D-01, -2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.223945 1 C px 12 -0.216905 2 C px + 42 0.194829 10 C px 7 0.177836 1 C px + 27 0.165285 6 C px 46 0.155402 10 C px + 52 0.154051 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.439214D-01 + MO Center= 2.5D-02, -5.2D-02, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.247438 2 C py 39 -0.195135 9 H s + 17 0.188788 2 C py 43 -0.187244 10 C py + 20 0.161362 3 H s 44 0.160651 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.620084D-01 + MO Center= 7.1D-01, 1.7D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.427958 10 C pz 33 0.391822 6 C pz + 44 -0.319369 10 C pz 29 0.287537 6 C pz + 32 0.223668 6 C py 28 0.191852 6 C py + 18 0.163441 2 C pz 39 0.154982 9 H s + + Vector 17 Occ=0.000000D+00 E=-2.430874D-02 + MO Center= 4.5D-01, 3.0D-01, -7.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.805963 9 H s 45 -0.504381 10 C s + 48 0.446467 10 C pz 33 0.305668 6 C pz + 30 -0.279466 6 C s 44 0.273401 10 C pz + 38 0.246725 9 H s 29 0.218342 6 C pz + 50 0.199991 11 H s 47 0.160947 10 C py + + Vector 18 Occ=0.000000D+00 E= 3.373894D-02 + MO Center= 2.5D-01, -3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.792615 2 C pz 39 0.778200 9 H s + 20 0.503619 3 H s 15 -0.401065 2 C s + 14 0.391063 2 C pz 33 -0.362701 6 C pz + 32 -0.193322 6 C py 6 -0.192071 1 C s + 9 0.180690 1 C pz 30 0.165135 6 C s + + Vector 19 Occ=0.000000D+00 E= 1.284568D-01 + MO Center= -3.6D-01, -1.8D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.448162 1 C s 22 -0.872930 4 H s + 24 -0.860956 5 H s 52 -0.668914 12 H s + 37 -0.642352 8 H s 45 0.603885 10 C s + 30 0.590129 6 C s 47 0.509260 10 C py + 20 -0.486011 3 H s 50 -0.475641 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.619478D-01 + MO Center= -1.0D+00, -3.5D-02, 3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.135860 4 H s 24 -1.052869 5 H s + 50 0.814567 11 H s 8 -0.792135 1 C py + 7 0.647972 1 C px 46 0.620377 10 C px + 52 -0.579281 12 H s 47 -0.341886 10 C py + 35 -0.235256 7 H s 4 -0.216331 1 C py + + Vector 21 Occ=0.000000D+00 E= 1.664279D-01 + MO Center= 3.8D-01, -1.1D-01, 2.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.919273 7 H s 37 -0.843237 8 H s + 50 0.733945 11 H s 8 0.627530 1 C py + 52 -0.615310 12 H s 32 0.572733 6 C py + 46 0.572506 10 C px 24 0.522740 5 H s + 15 -0.482632 2 C s 6 0.447645 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.783400D-01 + MO Center= -4.2D-01, -2.1D-01, -2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.778703 1 C s 20 -1.187791 3 H s + 45 -0.846427 10 C s 52 0.667939 12 H s + 30 -0.661096 6 C s 50 0.640962 11 H s + 37 0.631123 8 H s 22 -0.590941 4 H s + 15 -0.526756 2 C s 24 -0.513445 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.032963D-01 + MO Center= -3.5D-01, 3.3D-01, -1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.615054 10 C s 20 -1.013328 3 H s + 9 -0.898813 1 C pz 52 -0.885905 12 H s + 50 -0.880255 11 H s 15 -0.739945 2 C s + 22 0.596744 4 H s 30 -0.572811 6 C s + 24 0.531405 5 H s 35 0.456057 7 H s + + Vector 24 Occ=0.000000D+00 E= 2.071562D-01 + MO Center= 3.7D-01, -6.9D-01, 2.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.698575 6 C s 35 -1.006678 7 H s + 37 -0.921244 8 H s 20 -0.892999 3 H s + 9 -0.826807 1 C pz 24 0.687550 5 H s + 45 -0.656959 10 C s 22 0.498179 4 H s + 52 0.452291 12 H s 16 -0.359797 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.458346D-01 + MO Center= -3.5D-01, -1.1D-01, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.745928 2 C s 6 -1.136099 1 C s + 7 -1.016416 1 C px 30 -0.886338 6 C s + 45 -0.750137 10 C s 47 0.617527 10 C py + 16 -0.605992 2 C px 46 0.567207 10 C px + 8 -0.554008 1 C py 31 0.542541 6 C px + + Vector 26 Occ=0.000000D+00 E= 2.489981D-01 + MO Center= 4.6D-01, 1.0D-01, 2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.067643 7 H s 52 0.958909 12 H s + 37 -0.931546 8 H s 50 -0.879650 11 H s + 46 -0.861686 10 C px 22 0.754910 4 H s + 32 0.732678 6 C py 24 -0.716736 5 H s + 8 -0.664361 1 C py 45 -0.450044 10 C s + + Vector 27 Occ=0.000000D+00 E= 3.540900D-01 + MO Center= 3.4D-01, 2.2D-01, -1.3D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.689274 2 C px 17 1.638478 2 C py + 47 1.511484 10 C py 45 -1.433147 10 C s + 15 1.394056 2 C s 32 -1.367706 6 C py + 7 1.133796 1 C px 35 -0.946344 7 H s + 37 0.937216 8 H s 6 0.932318 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.057777D-01 + MO Center= 8.5D-01, -3.1D-01, 1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.259687 6 C s 31 2.160556 6 C px + 16 2.074719 2 C px 17 -1.857969 2 C py + 15 1.280953 2 C s 47 -1.009604 10 C py + 32 -0.836432 6 C py 45 0.840083 10 C s + 46 -0.820834 10 C px 8 0.811611 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.477504D-01 + MO Center= -4.2D-01, -8.9D-02, -2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.620048 1 C py 4 -0.460895 1 C py + 46 -0.459772 10 C px 31 0.420701 6 C px + 27 -0.394649 6 C px 23 0.384388 5 H s + 42 0.357664 10 C px 9 -0.341261 1 C pz + 21 -0.318898 4 H s 43 0.316671 10 C py + + + center of mass + -------------- + x = 0.11621515 y = -0.13081036 z = 0.03940064 + + moments of inertia (a.u.) + ------------------ + 197.007825515287 -14.832204402534 -6.603593482274 + -14.832204402534 227.248769747685 49.746626454802 + -6.603593482274 49.746626454802 365.377414872515 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.349202 -1.633449 -1.633449 2.917695 + 1 0 1 0 -0.127805 2.178066 2.178066 -4.483938 + 1 0 0 1 -0.049525 -0.518727 -0.518727 0.987928 + + 2 2 0 0 -19.648321 -73.961150 -73.961150 128.273979 + 2 1 1 0 0.860855 -4.807026 -4.807026 10.474907 + 2 1 0 1 -0.469109 -1.969347 -1.969347 3.469584 + 2 0 2 0 -20.464536 -64.189437 -64.189437 107.914338 + 2 0 1 1 0.376422 15.311989 15.311989 -30.247557 + 2 0 0 2 -20.944934 -21.797721 -21.797721 22.650508 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.347127 -1.421518 0.307881 -0.000868 0.001988 -0.001594 + 2 C 0.225986 -0.128964 0.098772 -0.008794 0.013453 -0.006001 + 3 H -2.867877 -2.227448 -1.524319 0.001775 0.000458 -0.000199 + 4 H -3.841627 -0.103008 0.854640 -0.001878 -0.001866 -0.001420 + 5 H -2.262088 -2.953401 1.679766 0.000174 0.002047 -0.002096 + 6 C 2.450648 -1.387546 0.605739 -0.002897 0.000758 -0.019039 + 7 H 2.444080 -3.003403 1.816768 -0.002247 0.016280 0.005591 + 8 H 4.177775 -0.307980 0.399312 -0.004231 0.003444 -0.002664 + 9 H 0.860697 -0.094873 -2.433779 0.020522 -0.044319 -0.010954 + 10 C 0.270992 2.465238 -0.808590 -0.003804 0.003336 0.019375 + 11 H -1.308083 3.685564 -0.276769 0.003230 0.005885 0.018905 + 12 H 2.111826 3.357352 -0.750502 -0.000983 -0.001463 0.000097 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.20725254467237 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 359.8 + Time prior to 1st pass: 359.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215554 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.897D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149533 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2759317555 -2.77D+02 5.92D-04 5.58D-04 360.6 + d= 0,ls=0.0,diis 2 -156.2760524948 -1.21D-04 1.80D-04 2.56D-05 360.9 + d= 0,ls=0.0,diis 3 -156.2760526310 -1.36D-07 8.93D-05 3.02D-05 361.3 + d= 0,ls=0.0,diis 4 -156.2760565214 -3.89D-06 1.73D-05 5.91D-07 361.6 + d= 0,ls=0.0,diis 5 -156.2760565958 -7.44D-08 7.32D-06 1.29D-07 361.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2760566122 -1.64D-08 2.33D-06 1.59D-08 362.2 + d= 0,ls=0.0,diis 7 -156.2760566145 -2.26D-09 6.84D-07 3.10D-10 362.5 + + + Total DFT energy = -156.276056614452 + One electron energy = -447.302695488699 + Coulomb energy = 194.873181197234 + Exchange-Corr. energy = -24.554553369341 + Nuclear repulsion energy = 120.708011046354 + + Numeric. integr. density = 32.000030368379 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008677D+01 + MO Center= 1.3D+00, -7.2D-01, 4.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985480 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.282734D-01 + MO Center= 1.4D-01, -1.4D-02, -3.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.391731 2 C s 45 0.230941 10 C s + 6 0.188740 1 C s 10 -0.168471 2 C s + 11 0.165161 2 C s 30 0.154479 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.982223D-01 + MO Center= -7.4D-01, -4.0D-01, 7.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564166 1 C s 45 -0.266387 10 C s + 1 -0.184773 1 C s 2 0.174920 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.705752D-01 + MO Center= 6.3D-01, 3.7D-02, 9.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414235 6 C s 45 -0.403923 10 C s + 26 0.168389 6 C s 25 -0.162763 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.227989D-01 + MO Center= 3.2D-01, 2.0D-01, 2.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468282 2 C s 45 -0.285173 10 C s + 30 -0.268848 6 C s 43 -0.199330 10 C py + 6 -0.178957 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.703927D-01 + MO Center= -3.2D-02, 5.3D-02, -9.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.159138 1 C px 43 0.157011 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.469479D-01 + MO Center= 2.0D-01, -1.7D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207734 1 C py 27 0.198248 6 C px + 30 0.190607 6 C s 42 -0.186999 10 C px + 12 -0.174287 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.289021D-01 + MO Center= -2.4D-01, -4.4D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.211870 6 C py 5 0.183721 1 C pz + 21 0.158615 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.896304D-01 + MO Center= -4.8D-01, -4.0D-01, -7.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280393 1 C pz 9 0.226173 1 C pz + 19 -0.185342 3 H s 20 -0.173525 3 H s + 43 -0.150421 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.733173D-01 + MO Center= -8.0D-02, -3.1D-01, 2.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210551 1 C py 27 -0.193008 6 C px + 21 0.174482 4 H s 8 0.171873 1 C py + 3 -0.168710 1 C px 22 0.169070 4 H s + 36 -0.164725 8 H s 42 0.164609 10 C px + 37 -0.159329 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.525804D-01 + MO Center= 3.6D-02, 2.8D-01, -5.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.241123 2 C px 42 0.229502 10 C px + 3 0.222758 1 C px 52 0.204291 12 H s + 46 0.181391 10 C px 51 0.180912 12 H s + 7 0.174880 1 C px 27 0.155664 6 C px + 16 -0.150581 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.253497D-01 + MO Center= 1.5D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.283992 2 C py 44 0.231664 10 C pz + 17 0.215700 2 C py 48 0.195204 10 C pz + 39 -0.181862 9 H s 29 0.171154 6 C pz + 43 -0.168058 10 C py 33 0.150644 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.065035D-01 + MO Center= 6.8D-01, -1.5D-01, -2.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.335389 6 C pz 18 0.310567 2 C pz + 29 0.289521 6 C pz 14 0.258379 2 C pz + 48 -0.257630 10 C pz 44 -0.230542 10 C pz + 32 0.209979 6 C py 39 0.204907 9 H s + 28 0.189790 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.355162D-02 + MO Center= 4.3D-01, -4.0D-01, 5.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.662621 2 C pz 33 -0.515485 6 C pz + 20 0.455623 3 H s 39 0.437534 9 H s + 14 0.362017 2 C pz 32 -0.280877 6 C py + 29 -0.247886 6 C pz 17 0.207966 2 C py + 30 0.189801 6 C s 6 -0.186063 1 C s + + Vector 18 Occ=0.000000D+00 E= 5.031460D-02 + MO Center= 1.1D-01, 6.2D-01, -9.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.064538 9 H s 45 -0.946857 10 C s + 48 0.542336 10 C pz 50 0.489389 11 H s + 6 -0.314335 1 C s 44 0.249810 10 C pz + 22 0.245588 4 H s 30 -0.231808 6 C s + 20 0.223143 3 H s 15 -0.220877 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.337246D-01 + MO Center= 3.9D-02, -2.1D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.379819 1 C s 24 -0.930371 5 H s + 52 -0.842563 12 H s 37 -0.716216 8 H s + 22 -0.635173 4 H s 30 0.631071 6 C s + 31 0.487136 6 C px 47 0.480439 10 C py + 45 0.469293 10 C s 35 -0.456081 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.614111D-01 + MO Center= -4.3D-01, 8.3D-01, -1.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.149804 11 H s 22 0.911887 4 H s + 46 0.881672 10 C px 52 -0.782600 12 H s + 7 0.647805 1 C px 39 -0.526858 9 H s + 47 -0.404980 10 C py 48 -0.387028 10 C pz + 8 -0.345198 1 C py 35 0.320294 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.687064D-01 + MO Center= -7.8D-02, -7.2D-01, 5.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.004287 5 H s 8 0.921518 1 C py + 35 0.891677 7 H s 37 -0.824085 8 H s + 22 -0.809232 4 H s 32 0.630564 6 C py + 33 -0.373351 6 C pz 47 0.288890 10 C py + 31 0.266425 6 C px 45 -0.255405 10 C s + + Vector 22 Occ=0.000000D+00 E= 1.792339D-01 + MO Center= -6.2D-01, -4.8D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699252 1 C s 20 -1.144003 3 H s + 45 -0.922003 10 C s 50 0.831720 11 H s + 22 -0.722383 4 H s 52 0.607127 12 H s + 30 -0.531460 6 C s 37 0.519452 8 H s + 47 -0.497439 10 C py 24 -0.449041 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.007024D-01 + MO Center= 8.3D-01, 3.3D-01, 1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.523201 10 C s 30 1.410126 6 C s + 52 1.014371 12 H s 35 -0.932490 7 H s + 37 -0.892158 8 H s 50 0.762058 11 H s + 15 0.536444 2 C s 20 0.481281 3 H s + 48 -0.424514 10 C pz 17 0.389948 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.085362D-01 + MO Center= -7.7D-01, -8.5D-01, 7.2D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294441 3 H s 9 1.181602 1 C pz + 30 -1.059236 6 C s 24 -0.833483 5 H s + 22 -0.808291 4 H s 35 0.592057 7 H s + 37 0.517197 8 H s 15 0.447688 2 C s + 39 -0.366002 9 H s 18 -0.357177 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.400565D-01 + MO Center= 2.0D-01, -2.5D-01, 3.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.070530 7 H s 24 -0.928703 5 H s + 52 0.815052 12 H s 22 0.783858 4 H s + 46 -0.771982 10 C px 50 -0.732015 11 H s + 8 -0.695055 1 C py 37 -0.695302 8 H s + 32 0.601654 6 C py 45 -0.603502 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.550657D-01 + MO Center= -4.2D-01, -1.4D-01, 6.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.856462 2 C s 6 -1.241745 1 C s + 7 -1.078861 1 C px 47 0.856043 10 C py + 45 -0.828881 10 C s 16 -0.732950 2 C px + 30 -0.730853 6 C s 8 -0.587152 1 C py + 46 0.440174 10 C px 31 0.433104 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.453954D-01 + MO Center= 4.0D-01, 5.9D-02, 7.5D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.760646 2 C py 45 -1.454367 10 C s + 16 1.443236 2 C px 47 1.390030 10 C py + 32 -1.320616 6 C py 7 1.164231 1 C px + 37 1.156883 8 H s 6 1.041447 1 C s + 35 -1.021673 7 H s 15 0.805367 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.143759D-01 + MO Center= 1.0D+00, -5.5D-01, 3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.864203 6 C s 16 -2.539757 2 C px + 31 -2.401926 6 C px 15 -2.155443 2 C s + 17 1.500073 2 C py 32 1.139274 6 C py + 8 -0.836393 1 C py 46 0.797444 10 C px + 18 -0.723350 2 C pz 52 -0.657629 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.484608D-01 + MO Center= -4.7D-01, 8.2D-02, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.559341 1 C py 46 -0.463329 10 C px + 4 -0.456321 1 C py 47 -0.449844 10 C py + 42 0.415040 10 C px 9 -0.377004 1 C pz + 23 0.365704 5 H s 27 -0.336029 6 C px + 43 0.318940 10 C py 21 -0.306168 4 H s + + + center of mass + -------------- + x = 0.13096419 y = -0.17901390 z = 0.07584295 + + moments of inertia (a.u.) + ------------------ + 194.703020534707 -18.130894806599 -10.408217147314 + -18.130894806599 234.069141293514 58.672961487811 + -10.408217147314 58.672961487811 351.227212900584 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.246104 -1.769958 -1.769958 3.293812 + 1 0 1 0 0.020153 2.866668 2.866668 -5.713183 + 1 0 0 1 -0.026594 -0.971922 -0.971922 1.917249 + + 2 2 0 0 -19.420153 -73.114067 -73.114067 126.807982 + 2 1 1 0 0.581670 -5.812213 -5.812213 12.206097 + 2 1 0 1 -0.325324 -3.110752 -3.110752 5.896179 + 2 0 2 0 -19.632266 -60.936207 -60.936207 102.240149 + 2 0 1 1 0.253121 18.160485 18.160485 -36.067848 + 2 0 0 2 -21.271932 -24.732683 -24.732683 28.193434 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.327735 -1.448279 0.336088 -0.001365 0.002476 -0.006600 + 2 C 0.248316 -0.195067 0.282847 -0.004692 0.011525 -0.034549 + 3 H -2.860427 -2.196668 -1.530404 -0.002910 -0.002017 -0.000666 + 4 H -3.817954 -0.130518 0.902935 -0.000830 -0.000906 -0.002119 + 5 H -2.261281 -3.016516 1.657502 0.003774 0.005484 -0.003139 + 6 C 2.432141 -1.357437 0.772764 0.000275 -0.001852 -0.024508 + 7 H 2.448005 -3.035927 1.888996 -0.005264 0.017595 0.002873 + 8 H 4.181284 -0.321891 0.483497 -0.002431 0.004210 -0.003140 + 9 H 0.653298 0.425776 -2.628780 0.026276 -0.087175 0.010022 + 10 C 0.322999 2.282143 -1.002033 -0.009774 0.026965 0.029942 + 11 H -1.230014 3.594877 -0.376359 -0.003881 0.017932 0.030793 + 12 H 2.126569 3.279520 -0.818134 0.000819 0.005763 0.001090 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.27605661445196 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 363.2 + Time prior to 1st pass: 363.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215818 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.936D+05 #integrals = 8.878D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 920731 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3391997289 -2.77D+02 5.02D-04 4.31D-04 363.7 + d= 0,ls=0.0,diis 2 -156.3392862426 -8.65D-05 1.62D-04 2.87D-05 364.0 + d= 0,ls=0.0,diis 3 -156.3392869707 -7.28D-07 7.28D-05 2.71D-05 364.3 + d= 0,ls=0.0,diis 4 -156.3392903750 -3.40D-06 1.01D-05 1.94D-07 364.6 + d= 0,ls=0.0,diis 5 -156.3392903856 -1.06D-08 5.68D-06 1.28D-07 364.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3392904024 -1.68D-08 1.20D-06 3.58D-09 365.2 + d= 0,ls=0.0,diis 7 -156.3392904029 -5.40D-10 2.48D-07 4.02D-11 365.5 + + + Total DFT energy = -156.339290402938 + One electron energy = -447.375623664796 + Coulomb energy = 194.960574764851 + Exchange-Corr. energy = -24.603835412027 + Nuclear repulsion energy = 120.679593909034 + + Numeric. integr. density = 31.999974264984 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009280D+01 + MO Center= 1.3D+00, -7.1D-01, 5.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985354 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.167848D-01 + MO Center= 1.3D-01, -4.8D-02, 6.7D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.348690 2 C s 45 0.254339 10 C s + 6 0.206686 1 C s 30 0.177892 6 C s + 11 0.167629 2 C s 10 -0.164001 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.943499D-01 + MO Center= -6.8D-01, -3.0D-01, 1.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548825 1 C s 45 -0.333711 10 C s + 1 -0.179000 1 C s 2 0.169131 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.761626D-01 + MO Center= 6.1D-01, -2.7D-02, 9.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415498 6 C s 45 -0.392662 10 C s + 26 0.171683 6 C s 25 -0.164584 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.164347D-01 + MO Center= 3.8D-01, -9.9D-02, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475358 2 C s 30 -0.269082 6 C s + 45 -0.233225 10 C s 6 -0.186988 1 C s + 27 -0.174904 6 C px 43 -0.166383 10 C py + 3 0.154601 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.610081D-01 + MO Center= 3.7D-02, 2.4D-01, -1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.209311 10 C py 49 0.161534 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451235D-01 + MO Center= 2.7D-01, -2.2D-01, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.203749 2 C px 42 -0.194496 10 C px + 4 0.192378 1 C py 27 0.176734 6 C px + 30 0.165344 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.377401D-01 + MO Center= 5.7D-02, -2.0D-01, 3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.206704 6 C py 44 0.193572 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.930774D-01 + MO Center= -9.0D-01, -3.4D-01, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.316687 1 C pz 9 0.252462 1 C pz + 19 -0.216912 3 H s 20 -0.202225 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.725023D-01 + MO Center= -2.5D-01, -5.1D-01, 3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.218505 6 C px 4 -0.204541 1 C py + 3 0.196775 1 C px 23 0.172542 5 H s + 21 -0.170698 4 H s 22 -0.168801 4 H s + 8 -0.167426 1 C py 36 0.159367 8 H s + 37 0.158916 8 H s 24 0.156923 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.511880D-01 + MO Center= 4.5D-02, 5.0D-01, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.268079 10 C px 12 -0.239674 2 C px + 46 0.219496 10 C px 52 0.218190 12 H s + 3 0.204727 1 C px 51 0.200973 12 H s + 7 0.159606 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.249755D-01 + MO Center= 2.9D-01, 7.9D-02, -2.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.289018 2 C py 44 0.238159 10 C pz + 17 0.210741 2 C py 48 0.193655 10 C pz + 43 -0.191017 10 C py 35 0.170947 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.329148D-01 + MO Center= 6.4D-01, -3.5D-01, 2.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.327514 6 C pz 18 0.315399 2 C pz + 29 0.299002 6 C pz 14 0.290328 2 C pz + 32 0.195338 6 C py 28 0.185298 6 C py + 39 0.151164 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.705473D-02 + MO Center= 4.8D-01, -4.1D-01, 2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.584817 2 C pz 33 -0.546359 6 C pz + 20 0.423279 3 H s 14 0.341974 2 C pz + 39 0.326990 9 H s 32 -0.310712 6 C py + 29 -0.274945 6 C pz 17 0.255999 2 C py + 6 -0.167990 1 C s 28 -0.167275 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.059204D-01 + MO Center= -2.7D-01, 4.7D-01, -5.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.265951 10 C s 6 0.942942 1 C s + 39 -0.921025 9 H s 50 -0.748393 11 H s + 22 -0.626977 4 H s 20 -0.529332 3 H s + 30 0.462184 6 C s 48 -0.424644 10 C pz + 7 -0.398897 1 C px 52 -0.393280 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.445111D-01 + MO Center= 3.1D-01, 7.2D-02, 7.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.966715 5 H s 52 0.934542 12 H s + 6 -0.803734 1 C s 46 -0.702170 10 C px + 37 0.666067 8 H s 39 -0.600860 9 H s + 30 -0.553310 6 C s 31 -0.469057 6 C px + 50 -0.471242 11 H s 35 0.414015 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.693797D-01 + MO Center= 5.0D-01, -5.0D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.022990 7 H s 37 -0.870108 8 H s + 24 0.842544 5 H s 32 0.671557 6 C py + 8 0.629289 1 C py 52 -0.551797 12 H s + 50 0.480023 11 H s 46 0.449841 10 C px + 33 -0.419837 6 C pz 48 -0.360044 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.769198D-01 + MO Center= -9.3D-01, 2.2D-01, -2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.417534 4 H s 6 -1.264983 1 C s + 45 1.011912 10 C s 39 -0.974939 9 H s + 52 -0.635876 12 H s 8 -0.556421 1 C py + 7 0.520470 1 C px 48 -0.448824 10 C pz + 46 0.419651 10 C px 20 0.400882 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.822194D-01 + MO Center= -4.4D-01, -1.1D-01, -2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.349531 1 C s 20 -1.145409 3 H s + 50 1.041506 11 H s 30 -0.704419 6 C s + 47 -0.639297 10 C py 37 0.612961 8 H s + 24 -0.573246 5 H s 45 -0.523768 10 C s + 9 -0.459475 1 C pz 48 -0.433829 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.018577D-01 + MO Center= 9.3D-01, 4.8D-02, 3.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.652940 6 C s 45 -1.230337 10 C s + 35 -1.021311 7 H s 37 -0.962510 8 H s + 52 0.919253 12 H s 50 0.644082 11 H s + 48 -0.452178 10 C pz 17 0.437882 2 C py + 6 -0.426969 1 C s 22 0.382849 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.106344D-01 + MO Center= -9.8D-01, -2.5D-01, -3.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.286357 3 H s 9 1.115925 1 C pz + 22 -0.787622 4 H s 50 0.761289 11 H s + 39 -0.739401 9 H s 24 -0.643865 5 H s + 48 -0.567723 10 C pz 45 -0.526284 10 C s + 15 0.501222 2 C s 52 0.377625 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.360088D-01 + MO Center= 9.7D-02, -3.1D-01, 3.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.058325 5 H s 35 -0.976173 7 H s + 52 -0.833969 12 H s 46 0.767621 10 C px + 22 -0.735726 4 H s 8 0.711153 1 C py + 45 0.713788 10 C s 50 0.693338 11 H s + 37 0.605952 8 H s 7 -0.535162 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.605673D-01 + MO Center= -3.4D-01, -1.0D-01, -4.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.870843 2 C s 6 -1.163387 1 C s + 7 -1.057256 1 C px 45 -1.023557 10 C s + 47 0.998841 10 C py 30 -0.712136 6 C s + 16 -0.672714 2 C px 8 -0.552151 1 C py + 46 0.397862 10 C px 52 -0.373262 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.417052D-01 + MO Center= 3.7D-01, -6.3D-02, 5.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.737668 2 C py 16 1.405266 2 C px + 45 -1.354689 10 C s 32 -1.280097 6 C py + 7 1.208780 1 C px 47 1.204401 10 C py + 37 1.196469 8 H s 6 1.115957 1 C s + 35 -1.075613 7 H s 18 -0.716625 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.228816D-01 + MO Center= 1.1D+00, -5.8D-01, 4.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.974076 6 C s 16 -2.627861 2 C px + 31 -2.461374 6 C px 15 -2.349701 2 C s + 17 1.366837 2 C py 32 1.197174 6 C py + 18 -0.877176 2 C pz 8 -0.850180 1 C py + 46 0.787606 10 C px 33 -0.678829 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.501764D-01 + MO Center= -4.9D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579049 1 C py 46 -0.513455 10 C px + 47 -0.500094 10 C py 4 -0.463367 1 C py + 42 0.444499 10 C px 9 -0.387815 1 C pz + 15 -0.359849 2 C s 23 0.359679 5 H s + 51 0.338499 12 H s 43 0.297029 10 C py + + + center of mass + -------------- + x = 0.14565666 y = -0.21166802 z = 0.10290503 + + moments of inertia (a.u.) + ------------------ + 198.933477456283 -20.804125104658 -15.599067295737 + -20.804125104658 241.036880195435 66.519876211754 + -15.599067295737 66.519876211754 343.290388203360 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.176828 -1.922657 -1.922657 3.668487 + 1 0 1 0 0.028225 3.287063 3.287063 -6.545901 + 1 0 0 1 -0.083796 -1.345579 -1.345579 2.607363 + + 2 2 0 0 -19.227636 -72.233148 -72.233148 125.238660 + 2 1 1 0 0.461612 -6.576266 -6.576266 13.614145 + 2 1 0 1 -0.164518 -4.717760 -4.717760 9.271002 + 2 0 2 0 -19.496945 -59.728611 -59.728611 99.960277 + 2 0 1 1 -0.103196 20.772547 20.772547 -41.648289 + 2 0 0 2 -20.822468 -27.559599 -27.559599 34.296730 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.297908 -1.492938 0.357343 -0.000465 0.001698 -0.006063 + 2 C 0.267367 -0.232319 0.335855 -0.001836 0.003225 -0.014875 + 3 H -2.868823 -2.146713 -1.539008 -0.004274 -0.002525 -0.001384 + 4 H -3.767510 -0.188623 1.003272 0.000609 -0.000420 -0.002210 + 5 H -2.233253 -3.125376 1.600752 0.003753 0.005162 -0.003011 + 6 C 2.426816 -1.334994 0.956345 -0.001484 -0.000311 -0.017645 + 7 H 2.430466 -3.059747 2.015707 -0.005265 0.013264 0.000842 + 8 H 4.194925 -0.336865 0.664405 -0.002049 0.003129 -0.003055 + 9 H 0.375268 0.935475 -2.867143 0.016930 -0.050637 0.015678 + 10 C 0.354381 2.175068 -1.121854 -0.005119 0.009978 0.005963 + 11 H -1.133447 3.521917 -0.473229 -0.000498 0.012746 0.025016 + 12 H 2.166919 3.165126 -0.963526 -0.000302 0.004691 0.000745 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.33929040293754 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 366.2 + Time prior to 1st pass: 366.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215685 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.855D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 920143 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3659646915 -2.76D+02 2.64D-04 1.18D-04 366.7 + d= 0,ls=0.0,diis 2 -156.3659874703 -2.28D-05 5.51D-05 2.34D-06 367.3 + d= 0,ls=0.0,diis 3 -156.3659876077 -1.37D-07 2.23D-05 2.31D-06 367.7 + d= 0,ls=0.0,diis 4 -156.3659878965 -2.89D-07 3.70D-06 1.87D-08 368.4 + d= 0,ls=0.0,diis 5 -156.3659878984 -1.88D-09 1.56D-06 7.75D-09 368.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3659878994 -1.02D-09 3.94D-07 6.06D-10 369.5 + d= 0,ls=0.0,diis 7 -156.3659878995 -8.09D-11 1.30D-07 1.11D-11 369.9 + + + Total DFT energy = -156.365987899505 + One electron energy = -446.221414585124 + Coulomb energy = 194.389997590341 + Exchange-Corr. energy = -24.608673081838 + Nuclear repulsion energy = 120.074102177116 + + Numeric. integr. density = 31.999997655053 + + Total iterative time = 3.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009738D+01 + MO Center= 1.3D+00, -7.0D-01, 6.0D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985207 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.085054D-01 + MO Center= 1.3D-01, -9.8D-02, 4.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333083 2 C s 45 0.250076 10 C s + 6 0.225228 1 C s 30 0.193413 6 C s + 11 0.170897 2 C s 10 -0.162760 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.917622D-01 + MO Center= -5.8D-01, -1.2D-01, -9.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.514458 1 C s 45 -0.402992 10 C s + 1 -0.167802 1 C s 2 0.158472 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785177D-01 + MO Center= 5.2D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415013 6 C s 45 -0.353898 10 C s + 6 -0.206054 1 C s 26 0.173314 6 C s + 25 -0.164967 6 C s 12 0.151760 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.174844D-01 + MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471489 2 C s 30 -0.276078 6 C s + 45 -0.204752 10 C s 6 -0.186425 1 C s + 27 -0.179975 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.516815D-01 + MO Center= 3.8D-01, -2.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.208591 6 C py 3 -0.155609 1 C px + 43 -0.154086 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.447729D-01 + MO Center= 2.5D-01, -1.4D-01, 9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.186663 2 C px 42 -0.181555 10 C px + 27 0.179309 6 C px 4 0.170926 1 C py + 51 -0.150141 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.388780D-01 + MO Center= -3.2D-01, 2.6D-01, -3.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.241085 10 C pz 38 -0.172398 9 H s + 48 0.170269 10 C pz 4 0.162311 1 C py + 39 -0.151032 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.898625D-01 + MO Center= -8.9D-01, -1.0D-01, -2.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.289851 1 C pz 9 0.231217 1 C pz + 19 -0.199901 3 H s 20 -0.184881 3 H s + 44 -0.174304 10 C pz 21 0.150743 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.704266D-01 + MO Center= -3.3D-01, -5.8D-01, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.211044 1 C py 27 -0.200151 6 C px + 23 -0.196095 5 H s 24 -0.182987 5 H s + 3 -0.174635 1 C px 8 0.172308 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.567041D-01 + MO Center= 1.8D-01, 5.6D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.276546 10 C px 12 -0.236077 2 C px + 46 0.230370 10 C px 52 0.194843 12 H s + 51 0.191652 12 H s 3 0.185565 1 C px + 27 0.155531 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.323908D-01 + MO Center= 3.2D-01, -1.7D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.263496 2 C py 43 -0.215791 10 C py + 44 0.186741 10 C pz 17 0.184289 2 C py + 35 0.172073 7 H s 47 -0.164312 10 C py + 3 -0.157085 1 C px 28 -0.157821 6 C py + 4 -0.155007 1 C py 34 0.154408 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.401999D-01 + MO Center= 6.1D-01, -3.8D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325938 6 C pz 29 0.299775 6 C pz + 18 0.287658 2 C pz 14 0.278144 2 C pz + 32 0.190198 6 C py 28 0.179791 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.856640D-02 + MO Center= 5.1D-01, -3.8D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.548420 2 C pz 33 -0.546716 6 C pz + 20 0.351786 3 H s 14 0.329979 2 C pz + 32 -0.328625 6 C py 17 0.289815 2 C py + 29 -0.286311 6 C pz 39 0.281431 9 H s + 22 -0.209550 4 H s 50 -0.199822 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.172684D-01 + MO Center= -2.6D-01, 1.1D-01, -2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.238291 10 C s 6 1.219631 1 C s + 39 -0.699377 9 H s 22 -0.667991 4 H s + 50 -0.657547 11 H s 20 -0.636601 3 H s + 30 0.621316 6 C s 52 -0.612461 12 H s + 24 -0.604135 5 H s 37 -0.514493 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.533658D-01 + MO Center= 4.0D-02, 1.9D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.874970 12 H s 24 0.830780 5 H s + 46 -0.798446 10 C px 39 -0.670784 9 H s + 50 -0.666978 11 H s 37 0.560748 8 H s + 22 -0.500557 4 H s 8 0.475484 1 C py + 30 -0.446337 6 C s 31 -0.432172 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.689078D-01 + MO Center= 5.2D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.017472 7 H s 37 -0.922573 8 H s + 24 0.734542 5 H s 32 0.675662 6 C py + 8 0.635537 1 C py 52 -0.489289 12 H s + 22 -0.418425 4 H s 50 0.398668 11 H s + 31 0.387906 6 C px 46 0.389794 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.827028D-01 + MO Center= -7.7D-01, 9.2D-02, -2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800868 1 C s 45 -1.486715 10 C s + 22 -0.949010 4 H s 20 -0.860595 3 H s + 39 0.768688 9 H s 52 0.709647 12 H s + 24 -0.668081 5 H s 50 0.651579 11 H s + 7 -0.348996 1 C px 48 0.230260 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.899683D-01 + MO Center= -1.5D-01, 3.1D-02, -3.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.930344 9 H s 30 0.925215 6 C s + 50 -0.814016 11 H s 20 0.739492 3 H s + 22 -0.687617 4 H s 48 0.668056 10 C pz + 37 -0.627433 8 H s 35 -0.551193 7 H s + 47 0.549387 10 C py 8 0.540737 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.996083D-01 + MO Center= 5.3D-01, -2.0D-01, 3.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.579260 6 C s 35 -0.956957 7 H s + 45 -0.916550 10 C s 37 -0.885283 8 H s + 52 0.723934 12 H s 22 0.623007 4 H s + 50 0.584067 11 H s 6 -0.562701 1 C s + 9 -0.562965 1 C pz 20 -0.501995 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.087301D-01 + MO Center= -8.7D-01, 1.7D-01, -5.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.142994 3 H s 39 -0.991913 9 H s + 50 0.941789 11 H s 9 0.909767 1 C pz + 22 -0.841392 4 H s 48 -0.778061 10 C pz + 47 -0.484081 10 C py 15 0.332439 2 C s + 45 -0.301171 10 C s 8 0.297398 1 C py + + Vector 25 Occ=0.000000D+00 E= 2.354144D-01 + MO Center= 1.8D-01, -2.5D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.095477 5 H s 52 -0.978560 12 H s + 35 -0.855604 7 H s 46 0.801861 10 C px + 8 0.683163 1 C py 37 0.666291 8 H s + 45 0.632073 10 C s 22 -0.615956 4 H s + 50 0.584159 11 H s 7 -0.481282 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.568521D-01 + MO Center= -2.6D-01, -4.2D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.872269 2 C s 6 -1.093656 1 C s + 45 -1.093806 10 C s 7 -0.998459 1 C px + 47 1.000094 10 C py 30 -0.740644 6 C s + 16 -0.609842 2 C px 8 -0.547561 1 C py + 46 0.370804 10 C px 39 0.363904 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.447541D-01 + MO Center= 3.0D-01, -1.2D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.784328 2 C py 16 1.379207 2 C px + 7 1.270153 1 C px 45 -1.253208 10 C s + 32 -1.231999 6 C py 37 1.158785 8 H s + 47 1.145810 10 C py 6 1.137634 1 C s + 35 -1.104154 7 H s 18 -0.756185 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.336848D-01 + MO Center= 1.1D+00, -5.9D-01, 4.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.936374 6 C s 16 -2.589318 2 C px + 31 -2.451167 6 C px 15 -2.339227 2 C s + 17 1.307406 2 C py 32 1.161496 6 C py + 18 -1.132498 2 C pz 33 -0.966370 6 C pz + 8 -0.851781 1 C py 46 0.815562 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.499545D-01 + MO Center= -4.3D-01, 1.2D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.585656 10 C px 8 0.580050 1 C py + 42 0.465672 10 C px 4 -0.459391 1 C py + 47 -0.375954 10 C py 9 -0.368735 1 C pz + 23 0.361964 5 H s 51 0.355477 12 H s + 15 -0.332845 2 C s 27 -0.289415 6 C px + + + center of mass + -------------- + x = 0.16164116 y = -0.23647117 z = 0.10727252 + + moments of inertia (a.u.) + ------------------ + 207.823201776169 -23.166532541232 -21.415941161248 + -23.166532541232 246.846831944234 73.420182114792 + -21.415941161248 73.420182114792 340.049274811891 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161317 -2.118714 -2.118714 4.076110 + 1 0 1 0 0.047610 3.613009 3.613009 -7.178409 + 1 0 0 1 -0.099152 -1.408945 -1.408945 2.718739 + + 2 2 0 0 -19.156610 -71.290914 -71.290914 123.425218 + 2 1 1 0 0.414786 -7.179831 -7.179831 14.774448 + 2 1 0 1 0.032642 -6.513860 -6.513860 13.060363 + 2 0 2 0 -19.478898 -60.041324 -60.041324 100.603751 + 2 0 1 1 -0.475937 23.057292 23.057292 -46.590521 + 2 0 0 2 -20.493888 -30.377589 -30.377589 40.261289 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260981 -1.549371 0.356213 -0.000093 0.000817 -0.002985 + 2 C 0.301231 -0.280075 0.271518 -0.001168 0.001573 -0.004451 + 3 H -2.902543 -2.094085 -1.548069 -0.002578 -0.001487 -0.000827 + 4 H -3.690220 -0.265337 1.129157 0.000722 -0.000248 -0.001305 + 5 H -2.181478 -3.248203 1.518871 0.001740 0.002530 -0.001588 + 6 C 2.417985 -1.318081 1.126393 -0.000918 0.000134 -0.008724 + 7 H 2.388471 -3.063734 2.175409 -0.003042 0.006669 -0.000199 + 8 H 4.212533 -0.353246 0.901368 -0.001511 0.001594 -0.001947 + 9 H 0.060710 1.367500 -3.105133 0.008372 -0.021579 0.009164 + 10 C 0.373947 2.135843 -1.204160 -0.002050 0.003385 0.001827 + 11 H -1.033140 3.502101 -0.499047 0.001424 0.004782 0.011404 + 12 H 2.228686 3.046702 -1.153601 -0.000899 0.001829 -0.000370 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.08 | + ---------------------------------------- + | WALL | 0.00 | 0.13 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36598789950523 + neb: sum0,sum0_old= 9.9039167965708930E-003 1.1909100378456054E-002 1 T 0.10000000000000002 + + neb: Path Energy # 10 + ---------------------------- + neb: 1 -156.37324321739513 + neb: 2 -156.36603383657163 + neb: 3 -156.33953403663801 + neb: 4 -156.27665814130927 + neb: 5 -156.20755325979738 + neb: 6 -156.20725254467237 + neb: 7 -156.27605661445196 + neb: 8 -156.33929040293754 + neb: 9 -156.36598789950523 + neb: 10 -156.37324274682101 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321739513 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.36603383657163 +C -1.286405 -0.660151 0.139480 +C 0.007314 0.122210 0.061908 +H -1.463287 -1.236848 -0.782429 +H -2.129764 0.014980 0.285854 +H -1.255976 -1.380204 0.965091 +C 1.239244 -0.719508 -0.077771 +H 1.319446 -1.455656 0.739541 +H 2.157668 -0.125668 -0.088748 +H 1.065037 -1.116925 -1.085858 +C 0.074739 1.442806 -0.050129 +H -0.806766 2.056484 0.040033 +H 1.033878 1.936635 -0.163419 + 12 + energy= -156.33953403663801 +C -1.273432 -0.687995 0.157814 +C 0.009474 0.111919 0.106820 +H -1.477149 -1.208659 -0.793659 +H -2.103129 -0.015896 0.358420 +H -1.230015 -1.458058 0.934470 +C 1.239598 -0.717807 -0.028621 +H 1.294899 -1.497424 0.767949 +H 2.165653 -0.134951 0.034162 +H 0.944550 -0.833618 -1.115555 +C 0.091788 1.411735 -0.133402 +H -0.772897 2.036825 -0.038705 +H 1.065787 1.872080 -0.266139 + 12 + energy= -156.27665814130927 +C -1.260507 -0.715395 0.162292 +C 0.026285 0.083729 0.093815 +H -1.497150 -1.191764 -0.801484 +H -2.072195 -0.039383 0.413377 +H -1.207340 -1.515073 0.907852 +C 1.260253 -0.727593 0.054229 +H 1.284903 -1.532915 0.840835 +H 2.183701 -0.144569 0.132935 +H 0.780435 -0.547833 -1.157385 +C 0.107298 1.377156 -0.223843 +H -0.741777 2.009901 -0.094760 +H 1.091220 1.821890 -0.344312 + 12 + energy= -156.20755325979738 +C -1.251208 -0.735977 0.158041 +C 0.070948 0.018125 0.027196 +H -1.513191 -1.186485 -0.804410 +H -2.048360 -0.048865 0.438348 +H -1.196473 -1.542278 0.894841 +C 1.297859 -0.746338 0.191191 +H 1.287691 -1.563643 0.917264 +H 2.203682 -0.152853 0.183996 +H 0.596133 -0.299642 -1.212806 +C 0.121290 1.353549 -0.309991 +H -0.720039 1.984443 -0.120598 +H 1.106796 1.798117 -0.379518 + 12 + energy= -156.20725254467237 +C -1.242045 -0.752234 0.162924 +C 0.119586 -0.068245 0.052268 +H -1.517615 -1.178714 -0.806635 +H -2.032901 -0.054509 0.452256 +H -1.197045 -1.562872 0.888893 +C 1.296826 -0.734258 0.320543 +H 1.293351 -1.589332 0.961392 +H 2.210783 -0.162976 0.211307 +H 0.455461 -0.050204 -1.287900 +C 0.143403 1.304547 -0.427887 +H -0.692207 1.950316 -0.146460 +H 1.117530 1.776633 -0.397149 + 12 + energy= -156.27605661445196 +C -1.231784 -0.766396 0.177850 +C 0.131403 -0.103225 0.149676 +H -1.513672 -1.162426 -0.809855 +H -2.020373 -0.069067 0.477812 +H -1.196618 -1.596271 0.877112 +C 1.287033 -0.718324 0.408929 +H 1.295428 -1.606543 0.999613 +H 2.212639 -0.170337 0.255856 +H 0.345710 0.225311 -1.391090 +C 0.170924 1.207658 -0.530253 +H -0.650895 1.902326 -0.199160 +H 1.125331 1.735447 -0.432938 + 12 + energy= -156.33929040293754 +C -1.216000 -0.790028 0.189098 +C 0.141485 -0.122938 0.177727 +H -1.518115 -1.135991 -0.814408 +H -1.993680 -0.099815 0.530909 +H -1.181786 -1.653877 0.847081 +C 1.284215 -0.706448 0.506076 +H 1.286147 -1.619148 1.066666 +H 2.219858 -0.178261 0.351588 +H 0.198583 0.495032 -1.517226 +C 0.187530 1.150996 -0.593660 +H -0.599794 1.863717 -0.250422 +H 1.146684 1.674912 -0.509876 + 12 + energy= -156.36598789950523 +C -1.196459 -0.819892 0.188500 +C 0.159404 -0.148209 0.143681 +H -1.535959 -1.108141 -0.819203 +H -1.952779 -0.140410 0.597524 +H -1.154388 -1.718875 0.803751 +C 1.279542 -0.697498 0.596061 +H 1.263924 -1.621258 1.151176 +H 2.229175 -0.186930 0.476983 +H 0.032126 0.723650 -1.643165 +C 0.197884 1.130239 -0.637214 +H -0.546714 1.853231 -0.264084 +H 1.179370 1.612245 -0.610459 + 12 + energy= -156.37324274682101 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + neb: imax,Gmax= 171 2.2988660002737065E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 10 -156.306484 -156.207553 -156.373243 -156.207253 0.22989 0.00276 0.00366 0.30377 5452.1 + ok + +@neb NEB calculation not converged + + Task times cpu: 305.6s wall: 451.4s + + + NWChem Input Module + ------------------- + + + nbeads,nbeads_exist= 10 10 + loading geom2=bead_000001:geom + nbeads,nbeads_exist= 10 10 + loading geom2=bead_000001:geom + nbeads,nbeads_exist= 10 10 + nbeads,nbeads_exist= 10 10 + loading geom2=bead_000001:geom + loading geom2=bead_000001:geom + loading geom2=bead_000002:geom + loading geom2=bead_000002:geom + loading geom2=bead_000002:geom + loading geom2=bead_000002:geom + loading geom2=bead_000003:geom + loading geom2=bead_000003:geom + loading geom2=bead_000003:geom + loading geom2=bead_000003:geom + loading geom2=bead_000004:geom + loading geom2=bead_000004:geom + loading geom2=bead_000004:geom + loading geom2=bead_000004:geom + loading geom2=bead_000005:geom + loading geom2=bead_000005:geom + loading geom2=bead_000005:geom + loading geom2=bead_000005:geom + loading geom2=bead_000006:geom + loading geom2=bead_000006:geom + loading geom2=bead_000006:geom + loading geom2=bead_000006:geom + loading geom2=bead_000007:geom + loading geom2=bead_000007:geom + loading geom2=bead_000007:geom + loading geom2=bead_000007:geom + loading geom2=bead_000008:geom + loading geom2=bead_000008:geom + loading geom2=bead_000008:geom + loading geom2=bead_000008:geom + loading geom2=bead_000009:geom + loading geom2=bead_000009:geom + loading geom2=bead_000009:geom + loading geom2=bead_000009:geom + loading geom2=bead_000010:geom + loading geom2=bead_000010:geom + loading geom2=bead_000010:geom + loading geom2=bead_000010:geom +@zts +@zts String method. +@zts Temperature = 0.00000 +@zts Covergence Tolerance = 0.00010 +@zts Step Size = 0.10000 +@zts Maximum Time Steps = 10 +@zts Number of replicas = 10 +@zts Number of histories = 5 +@zts String Interpolator = 1 +@zts First Replica = frozen +@zts Last Replica = frozen +@zts +@zts Step xrms xmax E start E middle E end E max E average + string: running bead 1 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 370.9 + Time prior to 1st pass: 370.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215484 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.906D+05 #integrals = 8.737D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149108 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732432177 -2.76D+02 2.65D-10 1.51D-16 372.5 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 2 -156.3732432177 -1.14D-13 8.71D-11 6.39D-18 373.0 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 3 -156.3732432177 -6.82D-13 1.61D-10 1.95D-17 373.3 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 4 -156.3732432177 7.96D-13 3.04D-10 6.66D-17 373.6 + d= 0,ls=0.0,diis 5 -156.3732432177 -1.65D-12 2.00D-10 2.35D-16 373.9 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3732432177 5.68D-14 1.07D-11 1.54D-19 374.3 + d= 0,ls=0.0,diis 7 -156.3732432177 5.68D-13 1.36D-11 2.14D-19 374.6 + + + Total DFT energy = -156.373243217696 + One electron energy = -444.503438925579 + Coulomb energy = 193.516841467502 + Exchange-Corr. energy = -24.588177069245 + Nuclear repulsion energy = 119.201531309626 + + Numeric. integr. density = 31.999996998667 + + Total iterative time = 3.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010166D+01 + MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985097 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.026552D-01 + MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333156 2 C s 6 0.239392 1 C s + 30 0.239392 6 C s 45 0.199233 10 C s + 11 0.171771 2 C s 10 -0.162039 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902402D-01 + MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461690 1 C s 30 -0.461690 6 C s + 1 -0.151367 1 C s 25 0.151367 6 C s + + Vector 7 Occ=2.000000D+00 E=-6.783677D-01 + MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416777 10 C s 6 -0.292842 1 C s + 30 -0.292842 6 C s 13 0.195957 2 C py + 41 0.172647 10 C s 40 -0.163779 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.206228D-01 + MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464192 2 C s 45 -0.283502 10 C s + 43 -0.213976 10 C py 6 -0.185794 1 C s + 30 -0.185794 6 C s + + Vector 9 Occ=2.000000D+00 E=-4.517955D-01 + MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273640 10 C px 12 0.209001 2 C px + 28 0.176579 6 C py 46 0.176862 10 C px + 4 -0.172365 1 C py 16 0.151821 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.432458D-01 + MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.235281 2 C py 43 -0.218629 10 C py + 27 0.202522 6 C px 3 -0.194038 1 C px + 17 0.155646 2 C py 21 0.150686 4 H s + 36 0.150686 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.295957D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250872 1 C pz 29 0.250869 6 C pz + 9 0.185103 1 C pz 33 0.185100 6 C pz + 14 0.159014 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842903D-01 + MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278985 1 C pz 29 -0.278979 6 C pz + 9 0.223250 1 C pz 33 -0.223246 6 C pz + 19 -0.161640 3 H s 23 0.161464 5 H s + 34 -0.161585 7 H s 38 0.161519 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.691812D-01 + MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202273 1 C py 42 0.199672 10 C px + 28 -0.190533 6 C py 21 0.174327 4 H s + 36 -0.174327 8 H s 22 0.164857 4 H s + 37 -0.164857 8 H s 27 -0.160166 6 C px + 8 0.158920 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.646667D-01 + MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275639 2 C py 43 -0.247626 10 C py + 28 -0.233000 6 C py 4 -0.231139 1 C py + 8 -0.188483 1 C py 32 -0.188889 6 C py + 17 0.173355 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.344744D-01 + MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293033 2 C px 3 -0.242682 1 C px + 27 -0.235254 6 C px 16 0.202515 2 C px + 7 -0.192689 1 C px 31 -0.187369 6 C px + 42 -0.185381 10 C px 46 -0.157728 10 C px + 50 0.153436 11 H s 52 -0.153436 12 H s + + Vector 16 Occ=2.000000D+00 E=-2.417088D-01 + MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377689 10 C pz 44 0.348775 10 C pz + 18 0.311063 2 C pz 14 0.308992 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.568434D-02 + MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639310 10 C pz 18 0.616699 2 C pz + 14 0.374323 2 C pz 44 -0.343146 10 C pz + 20 0.260005 3 H s 24 -0.259720 5 H s + 35 -0.259911 7 H s 39 0.259814 9 H s + + Vector 18 Occ=0.000000D+00 E= 1.199232D-01 + MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236248 1 C s 30 1.236248 6 C s + 22 -0.695971 4 H s 37 -0.695971 8 H s + 45 0.662230 10 C s 20 -0.620472 3 H s + 24 -0.620665 5 H s 35 -0.620538 7 H s + 39 -0.620599 9 H s 50 -0.526109 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.580406D-01 + MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.780346 4 H s 37 -0.780346 8 H s + 8 0.757932 1 C py 32 0.733643 6 C py + 20 0.660931 3 H s 24 0.660607 5 H s + 35 0.661368 7 H s 39 0.660170 9 H s + 47 0.471390 10 C py 50 -0.453281 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.658944D-01 + MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.956576 11 H s 52 -0.956576 12 H s + 46 0.824785 10 C px 31 0.559392 6 C px + 7 0.545516 1 C px 6 0.536494 1 C s + 30 -0.536495 6 C s 22 0.515854 4 H s + 37 -0.515853 8 H s 16 0.399230 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.829020D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639426 1 C s 30 -1.639424 6 C s + 22 -0.812042 4 H s 37 0.812041 8 H s + 20 -0.757995 3 H s 24 -0.756754 5 H s + 35 0.757329 7 H s 39 0.757420 9 H s + 7 -0.330831 1 C px 31 -0.317385 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.944976D-01 + MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.849397 10 C s 50 -1.092210 11 H s + 52 -1.092199 12 H s 6 -0.819540 1 C s + 30 -0.819544 6 C s 22 0.719054 4 H s + 37 0.719058 8 H s 17 -0.467921 2 C py + 47 0.363501 10 C py 8 -0.242852 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.976049D-01 + MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.977962 1 C pz 33 0.977911 6 C pz + 20 0.937384 3 H s 24 -0.937998 5 H s + 35 -0.937672 7 H s 39 0.937743 9 H s + 18 -0.572111 2 C pz 5 0.280203 1 C pz + 29 0.280179 6 C pz 48 0.239499 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.036237D-01 + MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.991585 3 H s 24 -0.992546 5 H s + 35 0.991875 7 H s 39 -0.992246 9 H s + 9 0.940373 1 C pz 33 -0.940375 6 C pz + 5 0.243729 1 C pz 29 -0.243726 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354605D-01 + MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.052050 4 H s 37 -1.052050 8 H s + 8 -0.881440 1 C py 32 0.858598 6 C py + 50 -0.748882 11 H s 52 0.748883 12 H s + 46 -0.634504 10 C px 20 -0.491806 3 H s + 24 -0.491218 5 H s 35 0.492258 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.484713D-01 + MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837244 2 C s 6 -1.078624 1 C s + 30 -1.078624 6 C s 7 -1.022470 1 C px + 31 0.989256 6 C px 17 -0.709716 2 C py + 45 -0.702431 10 C s 32 -0.453607 6 C py + 8 -0.376060 1 C py 47 0.363865 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.447343D-01 + MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.336450 2 C px 46 -1.471682 10 C px + 6 1.121770 1 C s 30 -1.121770 6 C s + 50 -1.105533 11 H s 52 1.105533 12 H s + 32 -0.997830 6 C py 7 0.981951 1 C px + 8 0.925110 1 C py 31 0.905054 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.363893D-01 + MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.065903 2 C py 47 2.878332 10 C py + 45 -2.848945 10 C s 15 2.338572 2 C s + 31 -0.876421 6 C px 7 0.842947 1 C px + 22 0.642759 4 H s 37 0.642759 8 H s + 8 -0.451511 1 C py 50 -0.432784 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.484032D-01 + MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.561276 6 C px 7 0.528100 1 C px + 27 0.458378 6 C px 3 -0.435851 1 C px + 8 -0.435498 1 C py 32 -0.393517 6 C py + 21 0.361271 4 H s 36 0.361271 8 H s + 43 -0.347769 10 C py 4 0.298672 1 C py + + + center of mass + -------------- + x = 0.00180087 y = 0.04502249 z = 0.00066008 + + moments of inertia (a.u.) + ------------------ + 201.196423322045 0.342063825592 19.037135197264 + 0.342063825592 216.739320386373 -3.315896106285 + 19.037135197264 -3.315896106285 391.522915830328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.007890 -0.003945 -0.003945 0.000000 + 1 0 1 0 -0.197198 -0.098599 -0.098599 -0.000000 + 1 0 0 1 -0.002914 -0.001457 -0.001457 -0.000000 + + 2 2 0 0 -18.856011 -76.172992 -76.172992 133.489973 + 2 1 1 0 -0.006489 0.150941 0.150941 -0.308371 + 2 1 0 1 -0.201907 5.955286 5.955286 -12.112479 + 2 0 2 0 -19.092299 -70.214264 -70.214264 121.336229 + 2 0 1 1 0.034132 -1.021121 -1.021121 2.076375 + 2 0 0 2 -20.874039 -16.642309 -16.642309 12.410579 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.457175 -1.199506 0.220930 -0.000038 0.000049 0.000004 + 2 C 0.009778 0.244424 0.003594 -0.000000 -0.000007 -0.000001 + 3 H -2.749358 -2.391548 -1.452883 0.000013 -0.000015 0.000010 + 4 H -4.068302 0.082635 0.405727 0.000004 -0.000009 0.000001 + 5 H -2.418913 -2.455680 1.872750 0.000013 -0.000018 -0.000016 + 6 C 2.353812 -1.384911 -0.258694 0.000042 0.000046 -0.000001 + 7 H 2.547457 -2.645466 1.378826 -0.000015 -0.000015 -0.000011 + 8 H 4.062470 -0.230675 -0.407001 -0.000004 -0.000008 -0.000000 + 9 H 2.217678 -2.584608 -1.946935 -0.000013 -0.000016 0.000014 + 10 C 0.110544 2.763990 0.040386 -0.000000 0.000001 -0.000001 + 11 H -1.582420 3.907580 0.229291 -0.000011 -0.000004 0.000001 + 12 H 1.889630 3.773778 -0.117073 0.000011 -0.000005 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 1 energy= -156.373243 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 375.2 + Time prior to 1st pass: 375.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215448 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.924D+05 #integrals = 8.781D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148966 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3650788254 -2.76D+02 1.25D-03 3.59D-03 376.4 + d= 0,ls=0.0,diis 2 -156.3660220546 -9.43D-04 1.84D-04 3.27D-05 376.7 + d= 0,ls=0.0,diis 3 -156.3660328702 -1.08D-05 5.85D-05 6.61D-06 377.0 + d= 0,ls=0.0,diis 4 -156.3660334576 -5.87D-07 2.61D-05 2.72D-06 377.3 + d= 0,ls=0.0,diis 5 -156.3660338062 -3.49D-07 7.96D-06 1.88D-07 377.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3660338312 -2.50D-08 1.64D-06 6.21D-09 377.8 + d= 0,ls=0.0,diis 7 -156.3660338321 -9.01D-10 3.30D-07 1.06D-10 378.1 + + + Total DFT energy = -156.366033832107 + One electron energy = -446.216584887902 + Coulomb energy = 194.387609178492 + Exchange-Corr. energy = -24.608677874877 + Nuclear repulsion energy = 120.071619752179 + + Numeric. integr. density = 31.999998725141 + + Total iterative time = 2.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009740D+01 + MO Center= 5.5D-02, 1.5D+00, 1.2D-03, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985206 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.084799D-01 + MO Center= 4.3D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333038 2 C s 30 0.250080 6 C s + 6 0.225237 1 C s 45 0.193484 10 C s + 11 0.170907 2 C s 10 -0.162757 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.917516D-01 + MO Center= -3.2D-01, -5.7D-01, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.514122 1 C s 30 -0.403531 6 C s + 1 -0.167690 1 C s 2 0.158364 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785307D-01 + MO Center= 2.1D-01, 4.2D-01, -1.3D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415034 10 C s 30 -0.353325 6 C s + 6 -0.206879 1 C s 13 0.199806 2 C py + 41 0.173333 10 C s 40 -0.164981 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.174951D-01 + MO Center= 4.3D-02, 4.3D-01, 2.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471464 2 C s 45 -0.276110 10 C s + 43 -0.208491 10 C py 30 -0.204675 6 C s + 6 -0.186397 1 C s 3 0.150861 1 C px + 27 -0.150072 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.516686D-01 + MO Center= 3.1D-02, 3.9D-01, 5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.264749 10 C px 12 0.194076 2 C px + 46 0.168831 10 C px 4 -0.163633 1 C py + 28 0.158823 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.447794D-01 + MO Center= 5.9D-02, 1.9D-01, 1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227346 2 C py 43 -0.224499 10 C py + 27 0.201578 6 C px 3 -0.181258 1 C px + 17 0.156902 2 C py 36 0.150052 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.388498D-01 + MO Center= 1.7D-01, -6.1D-01, -4.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.268129 6 C pz 5 0.194640 1 C pz + 33 0.194013 6 C pz 38 -0.172186 9 H s + 39 -0.150896 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.898555D-01 + MO Center= -4.4D-01, -9.0D-01, -5.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.313890 1 C pz 9 0.249987 1 C pz + 29 -0.228926 6 C pz 19 -0.200371 3 H s + 33 -0.186922 6 C pz 20 -0.185348 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.704326D-01 + MO Center= -6.5D-01, -1.4D-02, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.286998 1 C py 8 0.227557 1 C py + 21 0.195884 4 H s 42 0.186651 10 C px + 22 0.182796 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.566771D-01 + MO Center= 6.8D-01, -3.1D-01, -4.8D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.269684 6 C py 13 -0.232510 2 C py + 32 0.220025 6 C py 43 0.204199 10 C py + 37 0.194880 8 H s 36 0.191695 8 H s + 3 0.158422 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.324173D-01 + MO Center= 7.0D-02, 2.7D-01, 1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.288281 2 C px 3 -0.215312 1 C px + 27 -0.212834 6 C px 16 0.202553 2 C px + 42 -0.182581 10 C px 7 -0.176204 1 C px + 28 0.175804 6 C py 50 0.172150 11 H s + 31 -0.163334 6 C px 46 -0.155369 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.402288D-01 + MO Center= 2.1D-02, 6.6D-01, 4.7D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376137 10 C pz 44 0.348397 10 C pz + 18 0.315840 2 C pz 14 0.309314 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.854510D-02 + MO Center= -2.6D-02, 5.7D-01, 2.6D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639335 10 C pz 18 0.631593 2 C pz + 14 0.377258 2 C pz 20 0.352562 3 H s + 44 -0.336527 10 C pz 39 0.280605 9 H s + 24 -0.208526 5 H s 35 -0.200632 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.172879D-01 + MO Center= 5.8D-02, -4.5D-01, -3.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.238148 6 C s 6 1.219915 1 C s + 39 -0.699019 9 H s 24 -0.668082 5 H s + 35 -0.656973 7 H s 20 -0.636260 3 H s + 45 0.621838 10 C s 37 -0.612914 8 H s + 22 -0.605000 4 H s 52 -0.514712 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.534079D-01 + MO Center= 2.7D-01, -2.1D-01, 1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.876175 8 H s 22 0.827953 4 H s + 32 -0.729410 6 C py 35 -0.672859 7 H s + 39 -0.667710 9 H s 8 -0.656624 1 C py + 52 0.562676 12 H s 24 -0.497066 5 H s + 47 -0.472780 10 C py 45 -0.445709 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.689348D-01 + MO Center= -2.1D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.016401 11 H s 52 -0.924723 12 H s + 46 0.845351 10 C px 22 0.739167 4 H s + 7 0.677106 1 C px 31 0.483243 6 C px + 37 -0.484510 8 H s 24 -0.430830 5 H s + 35 0.384397 7 H s 16 0.346675 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.827188D-01 + MO Center= -2.1D-01, -8.8D-01, -3.0D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800673 1 C s 30 -1.487236 6 C s + 24 -0.947352 5 H s 20 -0.861414 3 H s + 39 0.770720 9 H s 37 0.709903 8 H s + 22 -0.668433 4 H s 35 0.650123 7 H s + 8 -0.281156 1 C py 16 0.279303 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.898909D-01 + MO Center= 7.0D-02, -3.6D-01, -1.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.928236 9 H s 45 0.924809 10 C s + 33 0.905231 6 C pz 35 -0.813324 7 H s + 20 0.744207 3 H s 9 0.718660 1 C pz + 24 -0.686733 5 H s 52 -0.611831 12 H s + 50 -0.568351 11 H s 18 -0.464962 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.996740D-01 + MO Center= 1.4D-01, 5.6D-01, 1.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.581217 10 C s 50 -0.952527 11 H s + 30 -0.922750 6 C s 52 -0.892504 12 H s + 37 0.729183 8 H s 24 0.607103 5 H s + 35 0.600538 7 H s 9 -0.586809 1 C pz + 6 -0.562412 1 C s 33 -0.509224 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.086649D-01 + MO Center= -1.7D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.146855 3 H s 9 0.990435 1 C pz + 39 -0.988039 9 H s 35 0.931348 7 H s + 33 -0.913358 6 C pz 24 -0.852294 5 H s + 15 0.341271 2 C s 30 -0.292341 6 C s + 37 0.267342 8 H s 5 0.255947 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354703D-01 + MO Center= -1.1D-01, 2.6D-01, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.095795 4 H s 37 -0.978992 8 H s + 32 0.868754 6 C py 8 -0.855750 1 C py + 50 -0.853119 11 H s 52 0.669166 12 H s + 46 -0.629148 10 C px 30 0.626010 6 C s + 24 -0.613683 5 H s 35 0.591316 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.568755D-01 + MO Center= -8.6D-02, -3.4D-01, -6.6D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.872973 2 C s 6 -1.092042 1 C s + 30 -1.094835 6 C s 31 1.088550 6 C px + 7 -0.981476 1 C px 45 -0.741717 10 C s + 17 -0.698868 2 C py 8 -0.576234 1 C py + 47 0.371420 10 C py 39 0.367697 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.447692D-01 + MO Center= 1.0D-01, 2.3D-01, 9.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.367305 2 C px 46 -1.499399 10 C px + 30 -1.253481 6 C s 52 1.158363 12 H s + 6 1.136830 1 C s 50 -1.104342 11 H s + 31 0.972236 6 C px 7 0.962257 1 C px + 32 -0.945595 6 C py 8 0.916055 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.336773D-01 + MO Center= 5.4D-02, 1.2D+00, -9.6D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.111089 2 C py 45 -2.936263 10 C s + 47 2.869680 10 C py 15 2.338543 2 C s + 31 -0.900923 6 C px 7 0.848471 1 C px + 37 0.649756 8 H s 22 0.597989 4 H s + 6 0.459534 1 C s 8 -0.431655 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.499642D-01 + MO Center= -3.1D-02, -5.8D-01, 2.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.630236 6 C px 8 0.505425 1 C py + 7 -0.481897 1 C px 27 -0.467615 6 C px + 3 0.431521 1 C px 21 -0.361677 4 H s + 36 -0.355741 8 H s 15 0.333419 2 C s + 43 0.327178 10 C py 4 -0.308858 1 C py + + + center of mass + -------------- + x = -0.00885238 y = 0.07001845 z = 0.04374876 + + moments of inertia (a.u.) + ------------------ + 197.549980408791 -5.109623522573 16.673324608669 + -5.109623522573 213.208081242642 1.026530822232 + 16.673324608669 1.026530822232 384.011110550240 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.025694 0.184775 0.184775 -0.395245 + 1 0 1 0 -0.190666 -0.544990 -0.544990 0.899314 + 1 0 0 1 -0.032685 -0.601416 -0.601416 1.170146 + + 2 2 0 0 -18.908050 -74.911716 -74.911716 130.915381 + 2 1 1 0 0.193749 -1.647890 -1.647890 3.489529 + 2 1 0 1 -0.077933 5.251232 5.251232 -10.580396 + 2 0 2 0 -19.455406 -68.921819 -68.921819 118.388231 + 2 0 1 1 -0.124858 0.265419 0.265419 -0.655695 + 2 0 0 2 -20.697426 -16.707599 -16.707599 12.717771 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.442650 -1.229963 0.247167 0.001320 -0.001619 -0.002266 + 2 C -0.007508 0.267638 0.139970 0.001698 -0.003396 -0.002996 + 3 H -2.773630 -2.269701 -1.525936 -0.002392 -0.001757 -0.000783 + 4 H -4.043776 0.026964 0.564478 0.003367 -0.000307 -0.000722 + 5 H -2.373417 -2.635957 1.766171 0.000486 0.000138 -0.001411 + 6 C 2.329895 -1.299672 -0.175401 0.001143 -0.002358 0.003496 + 7 H 2.493343 -2.735006 1.326849 0.001870 0.003723 0.011698 + 8 H 4.058344 -0.166384 -0.166061 0.001047 -0.001685 0.000582 + 9 H 2.001513 -1.995912 -2.101242 -0.014920 0.019643 -0.002689 + 10 C 0.103809 2.769143 0.002166 0.001726 -0.004299 -0.007437 + 11 H -1.568887 3.912688 0.209984 0.003724 -0.005399 0.003231 + 12 H 1.909986 3.719746 -0.187505 0.000931 -0.002684 -0.000705 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 2 energy= -156.366034 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 378.8 + Time prior to 1st pass: 378.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215448 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.938D+05 #integrals = 8.811D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1531954 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3356263836 -2.77D+02 2.61D-03 1.47D-02 379.4 + d= 0,ls=0.0,diis 2 -156.3394809199 -3.85D-03 4.43D-04 1.69D-04 379.7 + d= 0,ls=0.0,diis 3 -156.3395194198 -3.85D-05 1.88D-04 1.06D-04 380.0 + d= 0,ls=0.0,diis 4 -156.3395321509 -1.27D-05 6.46D-05 1.34D-05 380.3 + d= 0,ls=0.0,diis 5 -156.3395338726 -1.72D-06 2.06D-05 1.20D-06 380.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3395340324 -1.60D-07 4.80D-06 4.76D-08 380.9 + d= 0,ls=0.0,diis 7 -156.3395340397 -7.30D-09 1.03D-06 9.40D-10 381.2 + + + Total DFT energy = -156.339534039662 + One electron energy = -447.372004346117 + Coulomb energy = 194.959151729287 + Exchange-Corr. energy = -24.604112792778 + Nuclear repulsion energy = 120.677431369947 + + Numeric. integr. density = 31.999974214850 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009282D+01 + MO Center= 5.0D-02, 1.5D+00, -3.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985353 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.167089D-01 + MO Center= 8.3D-02, 4.9D-02, 8.1D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.348504 2 C s 30 0.254456 6 C s + 6 0.206748 1 C s 45 0.178034 10 C s + 11 0.167649 2 C s 10 -0.163983 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.943184D-01 + MO Center= -5.6D-01, -5.1D-01, 7.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548510 1 C s 30 -0.334682 6 C s + 1 -0.178889 1 C s 2 0.169019 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.762015D-01 + MO Center= 3.3D-01, 4.6D-01, 2.4D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415583 10 C s 30 0.392003 6 C s + 13 -0.200325 2 C py 41 -0.171753 10 C s + 40 0.164643 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.164208D-01 + MO Center= 1.4D-01, 3.2D-01, 5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475369 2 C s 45 -0.269117 10 C s + 30 -0.232917 6 C s 43 -0.194080 10 C py + 6 -0.187006 1 C s 27 -0.162886 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.609062D-01 + MO Center= 3.0D-01, -2.1D-01, 3.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.202986 6 C pz 42 -0.174577 10 C px + 34 0.161713 7 H s 33 0.153968 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.451133D-01 + MO Center= -2.0D-02, 3.0D-01, 7.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.237072 10 C py 13 0.229342 2 C py + 3 -0.188782 1 C px 27 0.181689 6 C px + 17 0.167715 2 C py 45 -0.165314 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.378076D-01 + MO Center= -8.5D-02, 6.4D-02, -1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.216612 10 C px 29 0.183656 6 C pz + 5 0.152976 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.931187D-01 + MO Center= -6.6D-01, -7.5D-01, -9.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.318052 1 C pz 9 0.253726 1 C pz + 19 -0.217135 3 H s 20 -0.202431 3 H s + 29 -0.187274 6 C pz 33 -0.158673 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.724966D-01 + MO Center= -5.7D-01, 4.6D-02, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.285908 1 C py 8 0.225890 1 C py + 42 0.201158 10 C px 21 0.172142 4 H s + 23 -0.171875 5 H s 24 -0.169983 5 H s + 51 0.159145 12 H s 52 0.158667 12 H s + 22 0.156579 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.511349D-01 + MO Center= 5.2D-01, -3.3D-01, 7.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.230383 1 C px 37 0.218263 8 H s + 28 0.208797 6 C py 36 0.201022 8 H s + 27 0.185026 6 C px 13 -0.182242 2 C py + 7 0.175668 1 C px 32 0.171713 6 C py + 12 -0.156051 2 C px 31 0.151623 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.249837D-01 + MO Center= 2.8D-01, 1.1D-01, 1.7D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.256851 2 C px 28 0.239494 6 C py + 16 0.192345 2 C px 32 0.189825 6 C py + 50 0.171281 11 H s 27 -0.167512 6 C px + 3 -0.150305 1 C px 42 -0.151035 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.330248D-01 + MO Center= 6.5D-02, 6.7D-01, -3.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374616 10 C pz 44 0.345466 10 C pz + 18 0.317791 2 C pz 14 0.296653 2 C pz + 39 0.151035 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.707183D-02 + MO Center= -7.1D-02, 5.6D-01, -2.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.650916 2 C pz 48 -0.623013 10 C pz + 20 0.423857 3 H s 14 0.377610 2 C pz + 39 0.326145 9 H s 44 -0.320681 10 C pz + 6 -0.167053 1 C s 9 0.155174 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.060920D-01 + MO Center= 4.1D-01, -7.0D-01, -1.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.266410 6 C s 6 0.946467 1 C s + 39 -0.918983 9 H s 35 -0.748678 7 H s + 24 -0.627509 5 H s 20 -0.531050 3 H s + 45 0.464228 10 C s 37 -0.395069 8 H s + 52 -0.387820 12 H s 32 -0.366032 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.446073D-01 + MO Center= 2.9D-01, 1.4D-01, 2.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.963097 4 H s 37 0.935329 8 H s + 6 -0.800118 1 C s 52 0.666728 12 H s + 39 -0.600761 9 H s 32 -0.597257 6 C py + 45 -0.551631 10 C s 31 -0.499030 6 C px + 47 -0.484192 10 C py 35 -0.478540 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.694621D-01 + MO Center= -2.0D-01, 7.1D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.021341 11 H s 52 -0.878791 12 H s + 22 0.852661 4 H s 46 0.831350 10 C px + 7 0.731072 1 C px 37 -0.542867 8 H s + 35 0.457878 7 H s 31 0.440494 6 C px + 33 -0.338781 6 C pz 16 0.290120 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.768709D-01 + MO Center= -2.0D-01, -1.0D+00, 1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.411072 5 H s 6 -1.238656 1 C s + 30 1.002735 6 C s 39 -0.988181 9 H s + 8 0.648835 1 C py 37 -0.638480 8 H s + 33 -0.633591 6 C pz 20 0.379598 3 H s + 9 -0.375593 1 C pz 32 0.322461 6 C py + + Vector 22 Occ=0.000000D+00 E= 1.822191D-01 + MO Center= -2.2D-01, -5.0D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.375551 1 C s 20 -1.153112 3 H s + 35 1.038943 7 H s 45 -0.704900 10 C s + 33 -0.693220 6 C pz 52 0.595753 12 H s + 22 -0.563349 4 H s 9 -0.545883 1 C pz + 30 -0.543223 6 C s 50 0.425755 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.019184D-01 + MO Center= 5.5D-01, 7.7D-01, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.647766 10 C s 30 -1.239075 6 C s + 50 -1.016915 11 H s 52 -0.962156 12 H s + 37 0.925447 8 H s 35 0.659327 7 H s + 33 -0.503417 6 C pz 17 -0.465164 2 C py + 6 -0.424777 1 C s 24 0.368054 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.106411D-01 + MO Center= -6.1D-01, -9.0D-01, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288195 3 H s 9 1.119894 1 C pz + 24 -0.794623 5 H s 35 0.749138 7 H s + 39 -0.735726 9 H s 33 -0.664658 6 C pz + 22 -0.647774 4 H s 30 -0.509502 6 C s + 15 0.504198 2 C s 37 0.362671 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.360880D-01 + MO Center= -2.3D-01, 2.6D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.059708 4 H s 50 -0.970514 11 H s + 8 -0.854779 1 C py 32 0.850379 6 C py + 37 -0.836123 8 H s 24 -0.735011 5 H s + 30 0.706834 6 C s 35 0.698505 7 H s + 46 -0.645146 10 C px 52 0.611191 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.606011D-01 + MO Center= -2.0D-01, -3.3D-01, 3.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.871937 2 C s 6 -1.160225 1 C s + 31 1.098020 6 C px 30 -1.025656 6 C s + 7 -0.991260 1 C px 17 -0.717476 2 C py + 45 -0.714983 10 C s 8 -0.660370 1 C py + 37 -0.368984 8 H s 47 0.366174 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.417415D-01 + MO Center= 1.9D-01, 2.7D-01, -4.4D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.332970 2 C px 46 -1.488771 10 C px + 30 -1.354839 6 C s 52 1.195693 12 H s + 6 1.115289 1 C s 50 -1.076072 11 H s + 31 1.040778 6 C px 7 0.903278 1 C px + 8 0.886736 1 C py 32 -0.886415 6 C py + + Vector 28 Occ=0.000000D+00 E= 4.229016D-01 + MO Center= 5.8D-02, 1.2D+00, -2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.075943 2 C py 45 -2.974219 10 C s + 47 2.791165 10 C py 15 2.348727 2 C s + 31 -0.853779 6 C px 7 0.831785 1 C px + 37 0.623147 8 H s 22 0.526870 4 H s + 6 0.487151 1 C s 52 -0.407587 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.501948D-01 + MO Center= -5.1D-02, -6.1D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.690673 6 C px 8 0.572741 1 C py + 27 -0.476406 6 C px 7 -0.445461 1 C px + 3 0.427982 1 C px 15 0.361027 2 C s + 21 -0.359077 4 H s 36 -0.338869 8 H s + 4 -0.313001 1 C py 43 0.311063 10 C py + + + center of mass + -------------- + x = -0.01848558 y = 0.09206489 z = 0.06886088 + + moments of inertia (a.u.) + ------------------ + 194.821455698819 -9.674299982136 14.525154185676 + -9.674299982136 210.720949072593 6.037517481362 + 14.525154185676 6.037517481362 377.780802337407 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.052001 0.361912 0.361912 -0.775825 + 1 0 1 0 -0.188334 -0.982612 -0.982612 1.776889 + 1 0 0 1 -0.029610 -0.951851 -0.951851 1.874092 + + 2 2 0 0 -19.019029 -73.852416 -73.852416 128.685802 + 2 1 1 0 0.381930 -3.195665 -3.195665 6.773260 + 2 1 0 1 0.123969 4.573943 4.573943 -9.023918 + 2 0 2 0 -19.836821 -67.880495 -67.880495 115.924169 + 2 0 1 1 -0.389436 1.765259 1.765259 -3.919955 + 2 0 0 2 -20.642107 -16.903950 -16.903950 13.165792 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429195 -1.259768 0.264363 0.002576 -0.003367 -0.004641 + 2 C -0.025747 0.287739 0.245294 0.005164 -0.008402 -0.011569 + 3 H -2.812279 -2.139841 -1.587093 -0.003988 -0.002890 -0.001397 + 4 H -4.011401 -0.035996 0.727122 0.006925 -0.000280 -0.001376 + 5 H -2.318736 -2.798666 1.642044 0.000482 -0.000180 -0.002259 + 6 C 2.317789 -1.230400 -0.116435 0.003802 -0.006298 0.010204 + 7 H 2.451178 -2.789257 1.297609 0.003999 0.003493 0.027495 + 8 H 4.053733 -0.114299 0.058278 0.003384 -0.002059 0.002503 + 9 H 1.750401 -1.333923 -2.176792 -0.035361 0.041596 -0.009341 + 10 C 0.094409 2.768627 -0.062002 0.003229 -0.007672 -0.015613 + 11 H -1.553974 3.914768 0.196031 0.007628 -0.009766 0.007039 + 12 H 1.921714 3.676917 -0.270420 0.002160 -0.004176 -0.001045 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 3 energy= -156.339534 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 382.0 + Time prior to 1st pass: 382.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215446 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.849D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 919160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2687630912 -2.77D+02 3.96D-03 2.93D-02 383.8 + d= 0,ls=0.0,diis 2 -156.2765379295 -7.77D-03 7.76D-04 4.14D-04 384.6 + d= 0,ls=0.0,diis 3 -156.2765970365 -5.91D-05 3.88D-04 4.39D-04 385.2 + d= 0,ls=0.0,diis 4 -156.2766532632 -5.62D-05 1.08D-04 3.31D-05 385.6 + d= 0,ls=0.0,diis 5 -156.2766578010 -4.54D-06 3.00D-05 2.19D-06 386.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2766581170 -3.16D-07 8.33D-06 1.32D-07 386.3 + d= 0,ls=0.0,diis 7 -156.2766581370 -2.00D-08 1.85D-06 2.31D-09 386.7 + + + Total DFT energy = -156.276658137016 + One electron energy = -447.309555400089 + Coulomb energy = 194.877346349820 + Exchange-Corr. energy = -24.555076824897 + Nuclear repulsion energy = 120.710627738150 + + Numeric. integr. density = 32.000031237120 + + Total iterative time = 4.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008677D+01 + MO Center= 3.7D-02, 1.5D+00, -9.4D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985479 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.281766D-01 + MO Center= 1.0D-01, 5.2D-02, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.391305 2 C s 30 0.231424 6 C s + 6 0.188726 1 C s 10 -0.168420 2 C s + 11 0.165157 2 C s 45 0.154617 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.981797D-01 + MO Center= -7.0D-01, -4.7D-01, 9.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564094 1 C s 30 -0.267267 6 C s + 1 -0.184730 1 C s 2 0.174869 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.706275D-01 + MO Center= 3.8D-01, 4.9D-01, 2.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.414416 10 C s 30 0.403602 6 C s + 13 -0.202141 2 C py 41 -0.168490 10 C s + 40 0.162852 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.227107D-01 + MO Center= 3.6D-01, 1.3D-01, 7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468338 2 C s 30 -0.284702 6 C s + 45 -0.268761 10 C s 6 -0.179063 1 C s + 27 -0.177933 6 C px 43 -0.161215 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.703269D-01 + MO Center= 8.5D-02, -1.4D-01, -1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.173521 10 C px 12 0.161644 2 C px + 29 -0.160659 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.469087D-01 + MO Center= -3.6D-02, 2.4D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.225032 10 C py 13 0.219128 2 C py + 45 -0.190460 10 C s 27 0.187829 6 C px + 17 0.174441 2 C py 3 -0.172470 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.289320D-01 + MO Center= -4.7D-01, -1.2D-02, 2.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239993 1 C pz 42 0.188001 10 C px + 9 0.185849 1 C pz 23 0.157652 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.897911D-01 + MO Center= -5.3D-01, -3.0D-01, -8.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.242381 1 C pz 9 0.196409 1 C pz + 19 -0.185479 3 H s 20 -0.173601 3 H s + 43 0.172779 10 C py 29 -0.166048 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.733210D-01 + MO Center= -3.3D-01, 9.9D-02, 1.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.250635 1 C py 42 0.224866 10 C px + 8 0.199801 1 C py 23 -0.175669 5 H s + 24 -0.170344 5 H s 51 0.164678 12 H s + 46 0.159307 10 C px 52 0.159366 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.524721D-01 + MO Center= 3.0D-01, -1.7D-01, 9.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.252703 1 C px 37 0.204666 8 H s + 7 0.196964 1 C px 27 0.194923 6 C px + 12 -0.192832 2 C px 36 0.181188 8 H s + 13 -0.155793 2 C py 28 0.153934 6 C py + 31 0.150667 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.251766D-01 + MO Center= 2.9D-01, -5.5D-02, -3.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.233447 6 C py 12 0.217020 2 C px + 32 0.181981 6 C py 39 -0.181586 9 H s + 16 0.168768 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.068335D-01 + MO Center= 2.7D-01, 5.7D-01, -1.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.386547 10 C pz 44 0.338051 10 C pz + 18 0.288028 2 C pz 33 -0.242864 6 C pz + 14 0.238097 2 C pz 29 -0.203560 6 C pz + 39 0.204554 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.359481D-02 + MO Center= -8.1D-02, 5.0D-01, -1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.701738 2 C pz 48 -0.577249 10 C pz + 20 0.456277 3 H s 39 0.436881 9 H s + 14 0.385173 2 C pz 44 -0.289007 10 C pz + 45 0.190248 10 C s 6 -0.185852 1 C s + 9 0.165446 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.094280D-02 + MO Center= 8.2D-01, -5.7D-01, -6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.065138 9 H s 30 -0.950779 6 C s + 33 0.495112 6 C pz 35 0.493406 7 H s + 6 -0.316526 1 C s 32 0.278639 6 C py + 24 0.246321 5 H s 45 -0.233043 10 C s + 29 0.228632 6 C pz 20 0.224699 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.337939D-01 + MO Center= -1.6D-01, 1.4D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.380240 1 C s 22 -0.927567 4 H s + 37 -0.844203 8 H s 52 -0.717632 12 H s + 24 -0.637541 5 H s 45 0.630626 10 C s + 31 0.516015 6 C px 47 0.498445 10 C py + 30 0.465697 6 C s 50 -0.454974 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.614202D-01 + MO Center= 4.9D-01, -8.2D-01, 3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.148318 7 H s 24 0.922937 5 H s + 37 -0.775930 8 H s 32 0.770591 6 C py + 8 0.678113 1 C py 33 -0.670703 6 C pz + 39 -0.532959 9 H s 22 -0.315715 4 H s + 50 0.310584 11 H s 9 -0.293590 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.686714D-01 + MO Center= -6.9D-01, 4.0D-01, 2.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.007507 4 H s 50 0.891825 11 H s + 52 -0.834726 12 H s 7 0.812844 1 C px + 24 -0.783688 5 H s 46 0.748061 10 C px + 8 -0.450727 1 C py 31 0.349837 6 C px + 16 0.298616 2 C px 30 -0.245015 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.793078D-01 + MO Center= -2.9D-01, -6.2D-01, -5.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.702221 1 C s 20 -1.142985 3 H s + 30 -0.925467 6 C s 35 0.829122 7 H s + 24 -0.733606 5 H s 37 0.606995 8 H s + 45 -0.533509 10 C s 52 0.507643 12 H s + 22 -0.435357 4 H s 33 -0.432225 6 C pz + + Vector 23 Occ=0.000000D+00 E= 2.006448D-01 + MO Center= 7.1D-01, 5.1D-01, 1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.524751 6 C s 45 -1.396650 10 C s + 37 -1.014170 8 H s 50 0.926732 11 H s + 52 0.882265 12 H s 35 -0.766766 7 H s + 15 -0.543222 2 C s 20 -0.494699 3 H s + 33 0.449560 6 C pz 17 0.444415 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.086627D-01 + MO Center= -1.1D+00, -3.0D-01, -1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288524 3 H s 9 1.187111 1 C pz + 45 -1.075188 10 C s 22 -0.832346 4 H s + 24 -0.805693 5 H s 50 0.602587 11 H s + 52 0.530722 12 H s 15 0.445080 2 C s + 18 -0.413092 2 C pz 39 -0.362850 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.400703D-01 + MO Center= -1.4D-01, 3.4D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.063438 11 H s 22 -0.931972 4 H s + 32 -0.852249 6 C py 37 0.817371 8 H s + 8 0.807705 1 C py 24 0.783271 5 H s + 35 -0.736285 7 H s 46 0.734173 10 C px + 52 -0.699889 12 H s 30 -0.595719 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.551610D-01 + MO Center= -3.2D-01, -3.1D-01, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.857119 2 C s 6 -1.238255 1 C s + 7 -1.017871 1 C px 31 1.017369 6 C px + 30 -0.832209 6 C s 45 -0.732994 10 C s + 17 -0.692086 2 C py 8 -0.682884 1 C py + 50 0.392630 11 H s 37 -0.379594 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.453923D-01 + MO Center= 2.9D-01, 2.5D-01, -1.6D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.354514 2 C px 30 -1.454585 6 C s + 46 -1.439096 10 C px 52 1.156016 12 H s + 31 1.141851 6 C px 6 1.041410 1 C s + 50 -1.022065 11 H s 32 -0.996690 6 C py + 8 0.860658 1 C py 7 0.833946 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.143613D-01 + MO Center= 6.3D-02, 1.2D+00, -6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.013681 2 C py 45 -2.866354 10 C s + 47 2.662508 10 C py 15 2.157317 2 C s + 31 -0.935296 6 C px 7 0.792709 1 C px + 37 0.658509 8 H s 22 0.481278 4 H s + 6 0.453101 1 C s 30 0.455059 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.485236D-01 + MO Center= -1.2D-01, -5.3D-01, 4.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.629059 6 C px 8 0.590805 1 C py + 27 -0.476388 6 C px 3 0.404184 1 C px + 7 -0.406089 1 C px 21 -0.364778 4 H s + 43 0.346169 10 C py 4 -0.330444 1 C py + 23 0.308341 5 H s 36 -0.306678 8 H s + + + center of mass + -------------- + x = -0.02815564 y = 0.11078215 z = 0.05732215 + + moments of inertia (a.u.) + ------------------ + 193.947011263001 -11.983826219002 11.228483741631 + -11.983826219002 210.609591874499 13.258880628135 + 11.228483741631 13.258880628135 375.419807931841 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.107565 0.569100 0.569100 -1.245766 + 1 0 1 0 -0.221343 -1.418955 -1.418955 2.616567 + 1 0 0 1 0.028094 -0.756560 -0.756560 1.541214 + + 2 2 0 0 -19.181258 -73.411027 -73.411027 127.640797 + 2 1 1 0 0.576945 -4.049283 -4.049283 8.675511 + 2 1 0 1 0.339776 3.614400 3.614400 -6.889025 + 2 0 2 0 -20.330925 -67.524268 -67.524268 114.717610 + 2 0 1 1 -0.636106 3.914229 3.914229 -8.464564 + 2 0 0 2 -20.767788 -17.256173 -17.256173 13.744558 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.428054 -1.274911 0.266989 0.002823 -0.004521 -0.004804 + 2 C -0.026711 0.287627 0.218478 0.014795 -0.020930 -0.026097 + 3 H -2.896752 -2.028138 -1.614596 -0.003025 -0.001740 -0.000816 + 4 H -3.974195 -0.071586 0.876326 0.007236 -0.000369 -0.001494 + 5 H -2.271724 -2.896393 1.541784 -0.000721 -0.001062 -0.002106 + 6 C 2.329919 -1.188404 -0.029394 0.009875 -0.009464 0.039019 + 7 H 2.434172 -2.828046 1.322811 0.005496 -0.000244 0.035505 + 8 H 4.057880 -0.069309 0.178007 0.004853 -0.001520 0.002946 + 9 H 1.370201 -0.676046 -2.264642 -0.059374 0.063503 -0.028565 + 10 C 0.070595 2.776001 -0.177165 0.004326 -0.007590 -0.023003 + 11 H -1.549485 3.915778 0.196960 0.010846 -0.011111 0.010181 + 12 H 1.909648 3.668428 -0.368888 0.002870 -0.004953 -0.000766 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.08 | + ---------------------------------------- + | WALL | 0.00 | 0.15 | + ---------------------------------------- +string: finished bead 4 energy= -156.276658 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 388.3 + Time prior to 1st pass: 388.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215337 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.829D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148358 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1970313849 -2.76D+02 4.94D-03 3.83D-02 389.2 + d= 0,ls=0.0,diis 2 -156.2073863126 -1.04D-02 1.19D-03 5.72D-04 389.7 + d= 0,ls=0.0,diis 3 -156.2072755456 1.11D-04 8.94D-04 1.79D-03 390.3 + d= 0,ls=0.0,diis 4 -156.2075379400 -2.62D-04 2.16D-04 9.00D-05 390.6 + d= 0,ls=0.0,diis 5 -156.2075522287 -1.43D-05 4.38D-05 6.87D-06 390.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2075532202 -9.92D-07 1.13D-05 2.17D-07 391.2 + d= 0,ls=0.0,diis 7 -156.2075532528 -3.26D-08 6.91D-06 2.99D-08 391.6 + + + Total DFT energy = -156.207553252817 + One electron energy = -446.134533282568 + Coulomb energy = 194.250180636827 + Exchange-Corr. energy = -24.522833450542 + Nuclear repulsion energy = 120.199632843466 + + Numeric. integr. density = 31.999985108075 + + Total iterative time = 3.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008786D+01 + MO Center= 3.1D-02, 1.5D+00, -1.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985573 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.372174D-01 + MO Center= 7.9D-02, 6.2D-02, -7.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456990 2 C s 6 0.190407 1 C s + 10 -0.175626 2 C s 11 0.166124 2 C s + 30 0.165133 6 C s + + Vector 6 Occ=2.000000D+00 E=-7.021254D-01 + MO Center= -7.7D-01, -4.3D-01, 8.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564068 1 C s 30 -0.194821 6 C s + 1 -0.186343 1 C s 2 0.177138 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.636431D-01 + MO Center= 4.5D-01, 4.0D-01, 5.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.401945 6 C s 45 -0.398544 10 C s + 13 -0.198508 2 C py 41 -0.158602 10 C s + 40 0.154912 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.326659D-01 + MO Center= 4.1D-01, 1.4D-01, 6.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469799 2 C s 30 -0.325872 6 C s + 45 -0.298552 10 C s 6 -0.167326 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.746620D-01 + MO Center= -1.2D-01, -1.0D-01, -2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.173169 2 C px 42 -0.167351 10 C px + 3 0.159795 1 C px 16 -0.157257 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.478279D-01 + MO Center= -8.3D-02, 1.4D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.201080 2 C py 43 -0.196337 10 C py + 4 0.194928 1 C py 27 0.192064 6 C px + 45 -0.189618 10 C s 17 0.169251 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.320823D-01 + MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.291388 1 C pz 9 0.226150 1 C pz + 19 -0.161190 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.801192D-01 + MO Center= -5.1D-01, 6.1D-02, 7.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.243730 10 C py 13 0.236107 2 C py + 4 -0.207036 1 C py 21 -0.174889 4 H s + 22 -0.173857 4 H s 8 -0.169611 1 C py + 17 0.160378 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.742149D-01 + MO Center= 1.8D-01, 1.7D-01, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.240359 10 C px 28 -0.178769 6 C py + 46 0.173454 10 C px 4 0.165069 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.574870D-01 + MO Center= 1.8D-01, -3.2D-02, 5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.200951 1 C px 28 0.164918 6 C py + 7 0.156707 1 C px 37 0.155400 8 H s + 42 0.151187 10 C px 52 0.150183 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.436851D-01 + MO Center= 2.8D-02, -4.1D-02, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230752 2 C px 39 -0.195879 9 H s + 27 -0.183548 6 C px 14 0.174056 2 C pz + 16 0.169099 2 C px 5 -0.162392 1 C pz + 20 0.161059 3 H s 18 0.153361 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.623318D-01 + MO Center= 5.7D-01, 4.2D-01, -1.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.445964 10 C pz 33 -0.403363 6 C pz + 44 0.338917 10 C pz 29 -0.281879 6 C pz + 32 -0.163458 6 C py 39 0.156916 9 H s + 28 -0.155556 6 C py + + Vector 17 Occ=0.000000D+00 E=-2.392323D-02 + MO Center= 6.7D-01, -4.2D-02, -5.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.809055 9 H s 30 -0.506623 6 C s + 33 0.453251 6 C pz 48 0.324046 10 C pz + 29 0.284656 6 C pz 45 -0.278710 10 C s + 38 0.246848 9 H s 44 0.217242 10 C pz + 35 0.201415 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.366423D-02 + MO Center= -1.8D-02, 1.9D-01, -4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.803243 2 C pz 39 0.773297 9 H s + 20 0.503043 3 H s 14 0.403521 2 C pz + 48 -0.405265 10 C pz 15 -0.397189 2 C s + 6 -0.191148 1 C s 44 -0.188953 10 C pz + 9 0.181587 1 C pz 45 0.167052 10 C s + + Vector 19 Occ=0.000000D+00 E= 1.284770D-01 + MO Center= -3.7D-01, -1.7D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.447946 1 C s 24 -0.876783 5 H s + 22 -0.856112 4 H s 37 -0.669840 8 H s + 52 -0.643117 12 H s 30 0.604287 6 C s + 45 0.589897 10 C s 20 -0.486109 3 H s + 35 -0.475471 7 H s 47 0.471726 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.618839D-01 + MO Center= -6.0D-01, -7.5D-01, 5.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.123233 5 H s 22 1.055242 4 H s + 8 -0.951999 1 C py 35 -0.828238 7 H s + 32 -0.635572 6 C py 37 0.580881 8 H s + 7 0.347209 1 C px 33 0.339854 6 C pz + 4 -0.260603 1 C py 47 -0.254691 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.664617D-01 + MO Center= 6.6D-02, 4.2D-01, 1.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.917597 11 H s 52 -0.848424 12 H s + 7 0.786993 1 C px 46 0.740610 10 C px + 35 0.723662 7 H s 37 -0.612405 8 H s + 22 0.538436 4 H s 15 -0.474860 2 C s + 16 0.430155 2 C px 6 0.427625 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.783704D-01 + MO Center= -3.2D-01, -3.7D-01, -1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.780619 1 C s 20 -1.186813 3 H s + 30 -0.849752 6 C s 37 0.670630 8 H s + 45 -0.660473 10 C s 35 0.637606 7 H s + 52 0.622093 12 H s 24 -0.605015 5 H s + 15 -0.526992 2 C s 22 -0.499448 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.031114D-01 + MO Center= 1.6D-01, -5.2D-01, 7.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.621079 6 C s 20 -1.004337 3 H s + 9 -0.892618 1 C pz 37 -0.889290 8 H s + 35 -0.882130 7 H s 15 -0.742147 2 C s + 24 0.591322 5 H s 45 -0.588377 10 C s + 22 0.525379 4 H s 50 0.466036 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.073133D-01 + MO Center= -4.3D-01, 6.6D-01, -2.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.691337 10 C s 50 -1.003051 11 H s + 52 -0.917502 12 H s 20 -0.902854 3 H s + 9 -0.836887 1 C pz 22 0.692921 4 H s + 30 -0.641904 6 C s 24 0.503778 5 H s + 37 0.445976 8 H s 35 0.347927 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.458757D-01 + MO Center= -2.7D-01, -2.4D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.735894 2 C s 6 -1.138059 1 C s + 7 -0.939909 1 C px 31 0.891615 6 C px + 45 -0.886642 10 C s 30 -0.732910 6 C s + 8 -0.677406 1 C py 35 0.534183 7 H s + 37 -0.465669 8 H s 50 0.455117 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.489474D-01 + MO Center= 2.7D-01, 4.1D-01, 2.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.079423 11 H s 37 0.942716 8 H s + 52 -0.931992 12 H s 46 0.902434 10 C px + 32 -0.889732 6 C py 35 -0.865047 7 H s + 24 0.758820 5 H s 22 -0.710671 4 H s + 8 0.600160 1 C py 30 -0.470804 6 C s + + Vector 27 Occ=0.000000D+00 E= 3.540920D-01 + MO Center= 3.8D-01, 1.5D-01, 5.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.343569 2 C px 30 -1.432788 6 C s + 15 1.391416 2 C s 32 -1.263527 6 C py + 46 -1.268598 10 C px 31 1.041858 6 C px + 50 -0.947403 11 H s 6 0.933886 1 C s + 52 0.938227 12 H s 7 0.869182 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.059005D-01 + MO Center= 1.8D-01, 8.7D-01, -6.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.786126 2 C py 47 2.308891 10 C py + 45 -2.267994 10 C s 31 -1.320694 6 C px + 15 1.292368 2 C s 30 0.836080 6 C s + 37 0.794198 8 H s 7 0.672056 1 C px + 16 -0.585909 2 C px 52 -0.566993 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.477585D-01 + MO Center= -2.7D-01, -3.5D-01, 5.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.589266 1 C py 31 0.510189 6 C px + 7 -0.456229 1 C px 27 -0.439885 6 C px + 43 0.395284 10 C py 47 -0.389462 10 C py + 21 -0.383069 4 H s 4 -0.374340 1 C py + 3 0.370689 1 C px 23 0.320719 5 H s + + + center of mass + -------------- + x = -0.01469369 y = 0.10648700 z = 0.04212536 + + moments of inertia (a.u.) + ------------------ + 196.185586638711 -11.477559496702 4.371397016966 + -11.477559496702 214.505800057821 22.903316281119 + 4.371397016966 22.903316281119 378.833123113522 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.276202 0.399476 0.399476 -1.075155 + 1 0 1 0 -0.250816 -1.515514 -1.515514 2.780213 + 1 0 0 1 -0.027113 -0.580276 -0.580276 1.133438 + + 2 2 0 0 -19.558676 -74.035563 -74.035563 128.512450 + 2 1 1 0 0.925638 -3.959397 -3.959397 8.844433 + 2 1 0 1 0.048418 1.492598 1.492598 -2.936778 + 2 0 2 0 -20.935708 -67.969108 -67.969108 115.002508 + 2 0 1 1 -0.400607 6.881906 6.881906 -14.164420 + 2 0 0 2 -20.555805 -17.623471 -17.623471 14.691138 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.431283 -1.277685 0.264853 0.001550 -0.002166 -0.000620 + 2 C 0.031190 0.217671 0.078824 0.007921 -0.015563 0.000636 + 3 H -2.970718 -1.960560 -1.611444 0.001338 0.001184 -0.000324 + 4 H -3.942788 -0.068725 0.964551 0.002276 -0.001445 -0.001233 + 5 H -2.253917 -2.925652 1.499241 -0.002209 -0.001211 -0.001626 + 6 C 2.384741 -1.200121 0.174871 -0.003446 0.001840 0.020040 + 7 H 2.439253 -2.869455 1.390910 0.002432 0.006402 0.019017 + 8 H 4.074315 -0.046117 0.216476 -0.001718 -0.000197 -0.000286 + 9 H 0.956251 -0.133309 -2.341409 -0.023662 0.033492 -0.029743 + 10 C 0.058994 2.792294 -0.313720 0.003367 -0.009165 -0.016876 + 11 H -1.539685 3.910272 0.207388 0.010933 -0.007254 0.011406 + 12 H 1.900283 3.680805 -0.421241 0.001219 -0.005917 -0.000392 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 5 energy= -156.207553 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 392.3 + Time prior to 1st pass: 392.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172452 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.842D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 919596 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.1940177691 -2.76D+02 5.55D-03 4.74D-02 393.1 + d= 0,ls=0.0,diis 2 -156.2070064785 -1.30D-02 1.72D-03 9.38D-04 393.4 + d= 0,ls=0.0,diis 3 -156.2065822264 4.24D-04 1.32D-03 4.29D-03 393.7 + d= 0,ls=0.0,diis 4 -156.2072343317 -6.52D-04 2.51D-04 1.04D-04 394.0 + d= 0,ls=0.0,diis 5 -156.2072512611 -1.69D-05 5.75D-05 8.56D-06 394.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2072524595 -1.20D-06 1.55D-05 5.33D-07 394.6 + d= 0,ls=0.0,diis 7 -156.2072525433 -8.38D-08 5.71D-06 1.38D-08 394.9 + + + Total DFT energy = -156.207252543281 + One electron energy = -446.123089676666 + Coulomb energy = 194.243840598334 + Exchange-Corr. energy = -24.522745770922 + Nuclear repulsion energy = 120.194742305973 + + Numeric. integr. density = 31.999982847202 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008803D+01 + MO Center= 1.3D+00, -6.2D-01, 2.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985573 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.373159D-01 + MO Center= 6.0D-02, 9.4D-02, -7.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457565 2 C s 6 0.190483 1 C s + 10 -0.175689 2 C s 11 0.166153 2 C s + 45 0.164414 10 C s + + Vector 6 Occ=2.000000D+00 E=-7.021692D-01 + MO Center= -8.1D-01, -3.7D-01, 7.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564044 1 C s 45 -0.193774 10 C s + 1 -0.186360 1 C s 2 0.177168 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.635996D-01 + MO Center= 5.2D-01, 2.9D-01, 6.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.402024 10 C s 30 0.398310 6 C s + 13 -0.178359 2 C py 26 0.158435 6 C s + 25 -0.154761 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.327701D-01 + MO Center= 2.8D-01, 3.7D-01, 2.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469737 2 C s 45 -0.326176 10 C s + 30 -0.298912 6 C s 43 -0.173068 10 C py + 6 -0.167179 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.747123D-01 + MO Center= -1.8D-01, 7.4D-03, -4.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.184697 1 C px 42 -0.155212 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.478442D-01 + MO Center= 2.1D-02, -3.6D-02, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.218311 1 C py 27 0.203789 6 C px + 30 0.189441 6 C s 13 0.158390 2 C py + 8 0.154280 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.321496D-01 + MO Center= -6.2D-01, -3.4D-01, 3.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.273948 1 C pz 9 0.213224 1 C pz + 28 0.165425 6 C py 19 -0.160982 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.800271D-01 + MO Center= -2.7D-01, -3.7D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.182171 6 C px 23 0.176178 5 H s + 24 0.175022 5 H s 43 -0.170533 10 C py + 28 -0.165595 6 C py 13 0.163745 2 C py + 5 0.162423 1 C pz 12 -0.161683 2 C px + 4 -0.152609 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.741958D-01 + MO Center= 1.9D-01, 2.0D-01, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.235767 10 C px 28 -0.208461 6 C py + 4 0.188327 1 C py 46 0.174429 10 C px + 32 -0.152554 6 C py 8 0.150837 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.576128D-01 + MO Center= 8.3D-03, 2.5D-01, -1.9D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.217958 1 C px 12 -0.212192 2 C px + 42 0.195993 10 C px 7 0.172837 1 C px + 27 0.164859 6 C px 46 0.156833 10 C px + 52 0.153990 12 H s 37 0.150009 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.439282D-01 + MO Center= -4.7D-02, 8.2D-02, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.236001 2 C py 43 -0.203380 10 C py + 39 -0.195127 9 H s 17 0.177628 2 C py + 20 0.161361 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.620090D-01 + MO Center= 6.3D-01, 3.2D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.429965 10 C pz 33 0.415224 6 C pz + 44 -0.315232 10 C pz 29 0.307994 6 C pz + 32 0.178702 6 C py 18 0.161119 2 C pz + 28 0.158543 6 C py 39 0.154940 9 H s + + Vector 17 Occ=0.000000D+00 E=-2.430662D-02 + MO Center= 3.5D-01, 5.1D-01, -6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.805958 9 H s 45 -0.504381 10 C s + 48 0.458047 10 C pz 33 0.318360 6 C pz + 44 0.282711 10 C pz 30 -0.279460 6 C s + 38 0.246727 9 H s 29 0.223181 6 C pz + 50 0.200014 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.373667D-02 + MO Center= 1.7D-01, -1.4D-01, -3.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.809442 2 C pz 39 0.778212 9 H s + 20 0.503615 3 H s 14 0.401558 2 C pz + 15 -0.401006 2 C s 33 -0.381570 6 C pz + 6 -0.192086 1 C s 9 0.185099 1 C pz + 29 -0.168036 6 C pz 30 0.165092 6 C s + + Vector 19 Occ=0.000000D+00 E= 1.284531D-01 + MO Center= -4.1D-01, -9.7D-02, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.448182 1 C s 22 -0.873026 4 H s + 24 -0.860939 5 H s 52 -0.668930 12 H s + 37 -0.642234 8 H s 45 0.603949 10 C s + 30 0.589997 6 C s 47 0.496785 10 C py + 20 -0.485975 3 H s 50 -0.475736 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.619400D-01 + MO Center= -1.1D+00, 2.4D-02, 3.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.135646 4 H s 24 -1.052713 5 H s + 50 0.814864 11 H s 8 -0.793418 1 C py + 7 0.669615 1 C px 46 0.621711 10 C px + 52 -0.579568 12 H s 47 -0.314203 10 C py + 35 -0.234891 7 H s 4 -0.215365 1 C py + + Vector 21 Occ=0.000000D+00 E= 1.664244D-01 + MO Center= 3.2D-01, -8.3D-03, 2.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.919310 7 H s 37 -0.843052 8 H s + 50 0.733758 11 H s 8 0.653879 1 C py + 32 0.621242 6 C py 52 -0.615036 12 H s + 46 0.561889 10 C px 24 0.523117 5 H s + 15 -0.482624 2 C s 6 0.447902 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.783382D-01 + MO Center= -4.9D-01, -7.3D-02, -2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.778590 1 C s 20 -1.187665 3 H s + 45 -0.846749 10 C s 52 0.668273 12 H s + 30 -0.660855 6 C s 50 0.641035 11 H s + 37 0.631090 8 H s 22 -0.590998 4 H s + 15 -0.526573 2 C s 24 -0.513526 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.032903D-01 + MO Center= -4.3D-01, 4.6D-01, -1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.614783 10 C s 20 -1.013685 3 H s + 9 -0.913607 1 C pz 52 -0.885659 12 H s + 50 -0.880060 11 H s 15 -0.740223 2 C s + 22 0.596719 4 H s 30 -0.572653 6 C s + 24 0.531447 5 H s 35 0.455992 7 H s + + Vector 24 Occ=0.000000D+00 E= 2.071568D-01 + MO Center= 3.3D-01, -5.9D-01, 2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.698721 6 C s 35 -1.006786 7 H s + 37 -0.921416 8 H s 20 -0.892782 3 H s + 9 -0.841932 1 C pz 24 0.687461 5 H s + 45 -0.657185 10 C s 22 0.498062 4 H s + 52 0.452277 12 H s 16 -0.356022 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.458235D-01 + MO Center= -4.1D-01, -1.6D-02, 1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.745831 2 C s 6 -1.136052 1 C s + 7 -1.013016 1 C px 30 -0.886443 6 C s + 45 -0.750016 10 C s 47 0.666827 10 C py + 16 -0.599891 2 C px 8 -0.553266 1 C py + 46 0.540314 10 C px 31 0.536992 6 C px + + Vector 26 Occ=0.000000D+00 E= 2.489953D-01 + MO Center= 4.0D-01, 2.0D-01, 2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.067715 7 H s 52 0.958812 12 H s + 37 -0.931591 8 H s 50 -0.879546 11 H s + 46 -0.868438 10 C px 32 0.782034 6 C py + 22 0.754910 4 H s 24 -0.716680 5 H s + 8 -0.665218 1 C py 45 -0.450210 10 C s + + Vector 27 Occ=0.000000D+00 E= 3.540820D-01 + MO Center= 2.7D-01, 3.5D-01, 2.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.719650 2 C py 16 1.637681 2 C px + 47 1.534764 10 C py 45 -1.433160 10 C s + 32 -1.422434 6 C py 15 1.393926 2 C s + 7 1.122210 1 C px 35 -0.946400 7 H s + 37 0.937334 8 H s 6 0.932287 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.057751D-01 + MO Center= 8.0D-01, -1.9D-01, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.259752 6 C s 31 2.190558 6 C px + 16 2.135223 2 C px 17 -1.876749 2 C py + 15 1.281175 2 C s 47 -1.052302 10 C py + 8 0.835781 1 C py 45 0.839926 10 C s + 32 -0.828214 6 C py 52 0.794460 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.477429D-01 + MO Center= -4.8D-01, 2.2D-02, -8.3D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.648047 1 C py 4 -0.480681 1 C py + 46 -0.451983 10 C px 31 0.423793 6 C px + 27 -0.399828 6 C px 23 0.384388 5 H s + 42 0.353132 10 C px 47 -0.328930 10 C py + 21 -0.318882 4 H s 43 0.318815 10 C py + + + center of mass + -------------- + x = -0.00456773 y = 0.08912305 z = 0.04362890 + + moments of inertia (a.u.) + ------------------ + 197.218229951146 -13.164067058411 -1.988481587079 + -13.164067058411 217.474858742907 33.954872243756 + -1.988481587079 33.954872243756 374.940921441434 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.348146 0.302162 0.302162 -0.952469 + 1 0 1 0 -0.130056 -1.348819 -1.348819 2.567581 + 1 0 0 1 -0.049656 -0.586690 -0.586690 1.123724 + + 2 2 0 0 -19.632859 -73.707853 -73.707853 127.782847 + 2 1 1 0 0.880361 -4.514124 -4.514124 9.908610 + 2 1 0 1 -0.428345 -0.529564 -0.529564 0.630783 + 2 0 2 0 -20.568599 -67.026338 -67.026338 113.484078 + 2 0 1 1 0.360906 10.397362 10.397362 -20.433819 + 2 0 0 2 -20.827975 -18.874434 -18.874434 16.920893 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.431133 -1.277933 0.264985 -0.000969 0.002132 -0.001324 + 2 C 0.107512 0.086947 0.098505 -0.009291 0.013844 -0.004127 + 3 H -3.012598 -1.890936 -1.622814 0.001756 0.000514 -0.000219 + 4 H -3.925199 -0.060591 1.011171 -0.001898 -0.001746 -0.001544 + 5 H -2.261977 -2.947849 1.456090 0.000051 0.002265 -0.001864 + 6 C 2.373467 -1.169284 0.376887 -0.003694 0.002752 -0.018725 + 7 H 2.445971 -2.907181 1.402599 -0.002304 0.015515 0.007436 + 8 H 4.070922 -0.035290 0.222786 -0.004391 0.003622 -0.002101 + 9 H 0.636307 0.410891 -2.437884 0.020844 -0.042387 -0.016559 + 10 C 0.068387 2.764902 -0.519746 -0.003058 0.001122 0.019775 + 11 H -1.509021 3.884404 0.204137 0.003909 0.003855 0.019283 + 12 H 1.893731 3.686338 -0.436152 -0.000954 -0.001489 -0.000030 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 6 energy= -156.207253 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 395.6 + Time prior to 1st pass: 395.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172304 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.950D+05 #integrals = 8.871D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 918816 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2586738309 -2.77D+02 5.83D-03 6.31D-02 396.2 + d= 0,ls=0.0,diis 2 -156.2757574991 -1.71D-02 1.38D-03 1.11D-03 396.5 + d= 0,ls=0.0,diis 3 -156.2758139003 -5.64D-05 7.35D-04 1.75D-03 396.9 + d= 0,ls=0.0,diis 4 -156.2760464331 -2.33D-04 1.55D-04 6.56D-05 397.2 + d= 0,ls=0.0,diis 5 -156.2760561606 -9.73D-06 3.70D-05 2.70D-06 397.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2760565582 -3.98D-07 1.31D-05 3.71D-07 397.8 + d= 0,ls=0.0,diis 7 -156.2760566093 -5.11D-08 4.91D-06 1.27D-08 398.1 + + + Total DFT energy = -156.276056609278 + One electron energy = -447.302629200843 + Coulomb energy = 194.873105171591 + Exchange-Corr. energy = -24.554543626379 + Nuclear repulsion energy = 120.708011046354 + + Numeric. integr. density = 32.000030362191 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008675D+01 + MO Center= 1.2D+00, -5.9D-01, 2.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985480 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.282717D-01 + MO Center= 5.6D-02, 1.3D-01, -3.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.391715 2 C s 45 0.230974 10 C s + 6 0.188745 1 C s 10 -0.168468 2 C s + 11 0.165157 2 C s 30 0.154463 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.982254D-01 + MO Center= -8.1D-01, -2.9D-01, 6.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564158 1 C s 45 -0.266470 10 C s + 1 -0.184769 1 C s 2 0.174917 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.705755D-01 + MO Center= 5.6D-01, 1.8D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414250 6 C s 45 -0.403883 10 C s + 26 0.168400 6 C s 25 -0.162774 6 C s + 13 -0.154677 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.228027D-01 + MO Center= 2.4D-01, 3.4D-01, 3.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468264 2 C s 45 -0.285159 10 C s + 30 -0.268844 6 C s 43 -0.197115 10 C py + 6 -0.178950 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.703943D-01 + MO Center= -1.2D-01, 2.0D-01, -7.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.163205 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.469499D-01 + MO Center= 1.3D-01, -4.4D-02, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215372 1 C py 27 0.202581 6 C px + 30 0.190626 6 C s 42 -0.183692 10 C px + 12 -0.179413 2 C px 8 0.150563 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.289016D-01 + MO Center= -3.0D-01, -3.2D-01, 7.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.215802 6 C py 5 0.204872 1 C pz + 9 0.160622 1 C pz 21 0.158616 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.896317D-01 + MO Center= -5.5D-01, -2.6D-01, -9.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.274122 1 C pz 9 0.221310 1 C pz + 19 -0.185340 3 H s 20 -0.173520 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.733192D-01 + MO Center= -1.4D-01, -2.1D-01, 2.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210954 1 C py 27 -0.187109 6 C px + 3 -0.174905 1 C px 21 0.174458 4 H s + 8 0.172263 1 C py 22 0.169044 4 H s + 36 -0.164703 8 H s 42 0.160889 10 C px + 37 -0.159303 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.525851D-01 + MO Center= -5.1D-02, 4.2D-01, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.237689 2 C px 42 0.228039 10 C px + 3 0.216113 1 C px 52 0.204253 12 H s + 46 0.180697 10 C px 51 0.180875 12 H s + 7 0.169532 1 C px 4 0.156755 1 C py + 27 0.155136 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.253526D-01 + MO Center= 6.1D-02, 3.4D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275706 2 C py 17 0.207026 2 C py + 44 0.204127 10 C pz 43 -0.193352 10 C py + 39 -0.181855 9 H s 48 0.175587 10 C pz + 29 0.158200 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.065003D-01 + MO Center= 6.0D-01, 8.0D-03, -6.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.359647 6 C pz 29 0.311734 6 C pz + 18 0.309324 2 C pz 48 -0.259748 10 C pz + 14 0.256894 2 C pz 44 -0.227491 10 C pz + 39 0.204876 9 H s 32 0.165798 6 C py + 28 0.151471 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.355818D-02 + MO Center= 3.6D-01, -2.6D-01, -8.6D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.688428 2 C pz 33 -0.547027 6 C pz + 20 0.455628 3 H s 39 0.437489 9 H s + 14 0.376833 2 C pz 29 -0.266557 6 C pz + 32 -0.213586 6 C py 30 0.189801 6 C s + 6 -0.186058 1 C s 9 0.174423 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.031059D-02 + MO Center= -2.2D-02, 8.8D-01, -8.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.064548 9 H s 45 -0.946853 10 C s + 48 0.541239 10 C pz 50 0.489427 11 H s + 6 -0.314335 1 C s 44 0.249820 10 C pz + 22 0.245580 4 H s 30 -0.231783 6 C s + 20 0.223155 3 H s 15 -0.220899 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.337226D-01 + MO Center= -2.6D-02, -9.6D-02, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.379797 1 C s 24 -0.930337 5 H s + 52 -0.842656 12 H s 37 -0.716153 8 H s + 22 -0.635203 4 H s 30 0.630982 6 C s + 31 0.497466 6 C px 45 0.469396 10 C s + 35 -0.456019 7 H s 47 0.454277 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.614048D-01 + MO Center= -5.3D-01, 9.6D-01, 2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.149885 11 H s 22 0.911845 4 H s + 46 0.869828 10 C px 52 -0.782580 12 H s + 7 0.651124 1 C px 39 -0.526893 9 H s + 48 -0.474452 10 C pz 47 -0.330960 10 C py + 8 -0.319724 1 C py 35 0.320176 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.687068D-01 + MO Center= -1.2D-01, -6.4D-01, 4.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.004296 5 H s 8 0.940769 1 C py + 35 0.891690 7 H s 37 -0.823998 8 H s + 22 -0.809243 4 H s 32 0.678863 6 C py + 47 0.306825 10 C py 33 -0.302304 6 C pz + 4 0.259141 1 C py 45 -0.255450 10 C s + + Vector 22 Occ=0.000000D+00 E= 1.792315D-01 + MO Center= -7.1D-01, 1.0D-01, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699207 1 C s 20 -1.143828 3 H s + 45 -0.922312 10 C s 50 0.831845 11 H s + 22 -0.722496 4 H s 52 0.607385 12 H s + 30 -0.531168 6 C s 37 0.519311 8 H s + 47 -0.459532 10 C py 24 -0.449153 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.006999D-01 + MO Center= 7.5D-01, 4.7D-01, 1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.522980 10 C s 30 1.410075 6 C s + 52 1.014186 12 H s 35 -0.932463 7 H s + 37 -0.892236 8 H s 50 0.761844 11 H s + 15 0.536669 2 C s 20 0.481774 3 H s + 48 -0.442859 10 C pz 17 0.419769 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.085368D-01 + MO Center= -8.4D-01, -7.3D-01, -6.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294424 3 H s 9 1.207187 1 C pz + 30 -1.059482 6 C s 24 -0.833417 5 H s + 22 -0.808213 4 H s 35 0.592194 7 H s + 37 0.517393 8 H s 15 0.447531 2 C s + 18 -0.380466 2 C pz 39 -0.365973 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.400546D-01 + MO Center= 1.4D-01, -1.5D-01, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.070596 7 H s 24 -0.928708 5 H s + 52 0.814976 12 H s 22 0.783834 4 H s + 46 -0.782431 10 C px 50 -0.731943 11 H s + 8 -0.696469 1 C py 37 -0.695320 8 H s + 32 0.651750 6 C py 45 -0.603516 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.550640D-01 + MO Center= -4.9D-01, -2.1D-02, 7.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.856458 2 C s 6 -1.241719 1 C s + 7 -1.073770 1 C px 47 0.907155 10 C py + 45 -0.828919 10 C s 16 -0.742928 2 C px + 30 -0.730860 6 C s 8 -0.589313 1 C py + 31 0.433096 6 C px 46 0.405072 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.453949D-01 + MO Center= 3.2D-01, 2.1D-01, 3.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.865829 2 C py 45 -1.454348 10 C s + 47 1.443505 10 C py 32 -1.394633 6 C py + 16 1.375456 2 C px 7 1.160182 1 C px + 37 1.156925 8 H s 6 1.041481 1 C s + 35 -1.021706 7 H s 15 0.805223 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.143802D-01 + MO Center= 9.8D-01, -4.2D-01, 2.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.864250 6 C s 16 -2.600048 2 C px + 31 -2.444652 6 C px 15 -2.155534 2 C s + 17 1.514349 2 C py 32 1.131918 6 C py + 8 -0.867042 1 C py 46 0.774814 10 C px + 52 -0.657608 12 H s 47 0.606873 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.484551D-01 + MO Center= -5.6D-01, 2.2D-01, -8.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.595557 1 C py 4 -0.483152 1 C py + 47 -0.466352 10 C py 46 -0.450871 10 C px + 42 0.409087 10 C px 23 0.365695 5 H s + 27 -0.341272 6 C px 43 0.324881 10 C py + 21 -0.306143 4 H s 51 0.306357 12 H s + + + center of mass + -------------- + x = -0.01111006 y = 0.07627434 z = 0.05769783 + + moments of inertia (a.u.) + ------------------ + 194.673080063786 -15.425701321673 -6.023256802691 + -15.425701321673 220.457415133761 42.664356710561 + -6.023256802691 42.664356710561 364.868879531256 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.247320 0.514371 0.514371 -1.276061 + 1 0 1 0 0.016915 -1.240131 -1.240131 2.497177 + 1 0 0 1 -0.012777 -0.698165 -0.698165 1.383552 + + 2 2 0 0 -19.404634 -72.903159 -72.903159 126.401684 + 2 1 1 0 0.577083 -5.287478 -5.287478 11.152039 + 2 1 0 1 -0.338840 -1.700150 -1.700150 3.061459 + 2 0 2 0 -19.681113 -64.724226 -64.724226 109.767340 + 2 0 1 1 0.411102 13.075410 13.075410 -25.739717 + 2 0 0 2 -21.156176 -20.530186 -20.530186 19.904195 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429524 -1.277188 0.265961 -0.001730 0.003249 -0.006161 + 2 C 0.116304 0.037369 0.255515 -0.006571 0.015648 -0.032567 + 3 H -3.036372 -1.798950 -1.654232 -0.002898 -0.001991 -0.000785 + 4 H -3.916111 -0.078856 1.061336 -0.000910 -0.000656 -0.002179 + 5 H -2.269576 -2.996490 1.374265 0.003513 0.005926 -0.002588 + 6 C 2.343149 -1.121797 0.495741 -0.000857 0.001236 -0.024534 + 7 H 2.444886 -2.926009 1.389065 -0.005460 0.016956 0.005309 + 8 H 4.056084 -0.014391 0.261149 -0.002657 0.004509 -0.002470 + 9 H 0.369371 1.028231 -2.569582 0.028406 -0.087052 -0.002272 + 10 C 0.081473 2.657166 -0.708080 -0.008848 0.022754 0.033528 + 11 H -1.464911 3.841556 0.147784 -0.002746 0.013823 0.032949 + 12 H 1.872150 3.668789 -0.481059 0.000757 0.005597 0.001770 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.276057 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 398.8 + Time prior to 1st pass: 398.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.936D+05 #integrals = 8.858D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3145073274 -2.77D+02 6.53D-03 9.23D-02 399.4 + d= 0,ls=0.0,diis 2 -156.3389314945 -2.44D-02 1.24D-03 1.16D-03 399.7 + d= 0,ls=0.0,diis 3 -156.3391562714 -2.25D-04 5.53D-04 9.75D-04 400.0 + d= 0,ls=0.0,diis 4 -156.3392774162 -1.21D-04 1.64D-04 9.11D-05 400.3 + d= 0,ls=0.0,diis 5 -156.3392894608 -1.20D-05 4.38D-05 6.94D-06 400.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3392903360 -8.75D-07 1.28D-05 4.29D-07 400.9 + d= 0,ls=0.0,diis 7 -156.3392903994 -6.34D-08 2.45D-06 4.06D-09 401.2 + + + Total DFT energy = -156.339290399371 + One electron energy = -447.375533178789 + Coulomb energy = 194.960476308289 + Exchange-Corr. energy = -24.603827437905 + Nuclear repulsion energy = 120.679593909034 + + Numeric. integr. density = 31.999974260561 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009280D+01 + MO Center= 1.2D+00, -5.7D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985354 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.167877D-01 + MO Center= 3.9D-02, 1.2D-01, -1.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.348689 2 C s 45 0.254355 10 C s + 6 0.206677 1 C s 30 0.177886 6 C s + 11 0.167629 2 C s 10 -0.164001 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.943512D-01 + MO Center= -7.7D-01, -1.5D-01, 8.5D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548808 1 C s 45 -0.333768 10 C s + 1 -0.178996 1 C s 2 0.169126 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.761655D-01 + MO Center= 5.2D-01, 1.4D-01, 5.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415510 6 C s 45 -0.392616 10 C s + 26 0.171690 6 C s 25 -0.164590 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.164368D-01 + MO Center= 2.9D-01, 5.9D-02, 9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475355 2 C s 30 -0.269082 6 C s + 45 -0.233224 10 C s 6 -0.186991 1 C s + 27 -0.179843 6 C px 43 -0.169587 10 C py + 3 0.151568 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.610111D-01 + MO Center= -7.4D-02, 4.3D-01, -1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.187623 10 C py 49 0.161540 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451258D-01 + MO Center= 1.9D-01, -6.7D-02, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.209848 2 C px 4 0.203482 1 C py + 42 -0.192186 10 C px 27 0.184673 6 C px + 30 0.165357 6 C s 16 -0.154039 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.377417D-01 + MO Center= -3.1D-02, -3.8D-02, -6.4D-04, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.213758 6 C py 44 0.194449 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.930774D-01 + MO Center= -1.0D+00, -1.7D-01, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.324996 1 C pz 9 0.259119 1 C pz + 19 -0.216914 3 H s 20 -0.202225 3 H s + 44 -0.153125 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.725029D-01 + MO Center= -3.1D-01, -3.9D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.213426 6 C px 4 -0.210181 1 C py + 3 0.206844 1 C px 8 -0.172254 1 C py + 23 0.172559 5 H s 21 -0.170688 4 H s + 22 -0.168792 4 H s 7 0.159636 1 C px + 36 0.159361 8 H s 37 0.158909 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.511923D-01 + MO Center= -7.3D-02, 6.9D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.269005 10 C px 12 -0.238468 2 C px + 46 0.220434 10 C px 52 0.218177 12 H s + 51 0.200964 12 H s 3 0.197140 1 C px + 7 0.153785 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.249796D-01 + MO Center= 1.9D-01, 2.6D-01, -3.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.294038 2 C py 43 -0.221167 10 C py + 17 0.213180 2 C py 44 0.201903 10 C pz + 35 0.170949 7 H s 48 0.166250 10 C pz + 28 -0.164438 6 C py 47 -0.165226 10 C py + + Vector 16 Occ=2.000000D+00 E=-2.329156D-01 + MO Center= 5.6D-01, -1.9D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.353192 6 C pz 18 0.324099 2 C pz + 29 0.323651 6 C pz 14 0.299676 2 C pz + 39 0.151159 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.705406D-02 + MO Center= 4.0D-01, -2.5D-01, 1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.622984 2 C pz 33 -0.588192 6 C pz + 20 0.423265 3 H s 14 0.363264 2 C pz + 39 0.326984 9 H s 29 -0.298475 6 C pz + 32 -0.225896 6 C py 6 -0.167983 1 C s + 9 0.164976 1 C pz 17 0.163682 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.059183D-01 + MO Center= -4.1D-01, 7.0D-01, -4.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.265974 10 C s 6 0.942889 1 C s + 39 -0.921031 9 H s 50 -0.748443 11 H s + 22 -0.626970 4 H s 20 -0.529296 3 H s + 30 0.462155 6 C s 7 -0.399005 1 C px + 52 -0.393275 12 H s 37 -0.386240 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.445093D-01 + MO Center= 2.2D-01, 2.5D-01, -3.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.966677 5 H s 52 0.934623 12 H s + 6 -0.803739 1 C s 46 -0.717030 10 C px + 37 0.666074 8 H s 39 -0.600809 9 H s + 30 -0.553289 6 C s 31 -0.481868 6 C px + 50 -0.471245 11 H s 8 0.432838 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.693788D-01 + MO Center= 4.4D-01, -3.7D-01, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.023011 7 H s 37 -0.870009 8 H s + 24 0.842542 5 H s 32 0.735823 6 C py + 8 0.671007 1 C py 52 -0.551796 12 H s + 50 0.480120 11 H s 46 0.422692 10 C px + 48 -0.362609 10 C pz 33 -0.335866 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.769180D-01 + MO Center= -1.0D+00, 3.8D-01, -1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.417551 4 H s 6 -1.264861 1 C s + 45 1.011856 10 C s 39 -0.974959 9 H s + 52 -0.635802 12 H s 7 0.527886 1 C px + 8 -0.526859 1 C py 48 -0.516084 10 C pz + 20 0.400730 3 H s 46 0.396638 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.822189D-01 + MO Center= -5.5D-01, 8.4D-02, -2.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.349656 1 C s 20 -1.145373 3 H s + 50 1.041559 11 H s 30 -0.704275 6 C s + 37 0.612926 8 H s 24 -0.573315 5 H s + 47 -0.559754 10 C py 48 -0.540527 10 C pz + 45 -0.523980 10 C s 9 -0.506219 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.018560D-01 + MO Center= 8.6D-01, 2.0D-01, 2.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.652959 6 C s 45 -1.230399 10 C s + 35 -1.021326 7 H s 37 -0.962575 8 H s + 52 0.919287 12 H s 50 0.644116 11 H s + 48 -0.479829 10 C pz 17 0.434265 2 C py + 6 -0.427049 1 C s 22 0.382713 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.106340D-01 + MO Center= -1.1D+00, -6.0D-02, -3.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.286520 3 H s 9 1.141312 1 C pz + 22 -0.787659 4 H s 50 0.761076 11 H s + 39 -0.739338 9 H s 24 -0.643873 5 H s + 48 -0.619761 10 C pz 45 -0.525984 10 C s + 15 0.501206 2 C s 52 0.377418 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.360074D-01 + MO Center= 3.0D-02, -1.9D-01, 3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.058356 5 H s 35 -0.976200 7 H s + 52 -0.833920 12 H s 46 0.779853 10 C px + 22 -0.735721 4 H s 8 0.726721 1 C py + 45 0.713811 10 C s 50 0.693295 11 H s + 37 0.605934 8 H s 7 -0.566799 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.605649D-01 + MO Center= -4.3D-01, 6.2D-02, -4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.870825 2 C s 6 -1.163365 1 C s + 7 -1.049836 1 C px 47 1.047093 10 C py + 45 -1.023561 10 C s 30 -0.712144 6 C s + 16 -0.696012 2 C px 8 -0.562815 1 C py + 52 -0.373282 12 H s 31 0.368797 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.417032D-01 + MO Center= 2.8D-01, 1.1D-01, 1.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.866051 2 C py 32 -1.369817 6 C py + 45 -1.354657 10 C s 16 1.318554 2 C px + 47 1.278024 10 C py 7 1.206932 1 C px + 37 1.196484 8 H s 6 1.115975 1 C s + 35 -1.075630 7 H s 18 -0.535772 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.228811D-01 + MO Center= 1.0D+00, -4.4D-01, 2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.974082 6 C s 16 2.707657 2 C px + 31 2.525120 6 C px 15 2.349724 2 C s + 17 -1.399034 2 C py 32 -1.207416 6 C py + 8 0.891606 1 C py 46 -0.762751 10 C px + 52 0.621147 12 H s 24 0.529326 5 H s + + Vector 29 Occ=0.000000D+00 E= 6.501735D-01 + MO Center= -6.0D-01, 3.2D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622610 1 C py 47 -0.516478 10 C py + 46 -0.498838 10 C px 4 -0.495880 1 C py + 42 0.437715 10 C px 15 -0.359858 2 C s + 23 0.359673 5 H s 51 0.338503 12 H s + 43 0.305983 10 C py 27 -0.301761 6 C px + + + center of mass + -------------- + x = -0.02395908 y = 0.09287901 z = 0.05708487 + + moments of inertia (a.u.) + ------------------ + 198.252349462313 -16.069792088489 -10.117293078666 + -16.069792088489 222.832091780034 49.359209448998 + -10.117293078666 49.359209448998 362.176304612731 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.182383 0.811809 0.811809 -1.806002 + 1 0 1 0 0.034660 -1.616065 -1.616065 3.266791 + 1 0 0 1 -0.067870 -0.655787 -0.655787 1.243703 + + 2 2 0 0 -19.209009 -72.196566 -72.196566 125.184122 + 2 1 1 0 0.429271 -5.458788 -5.458788 11.346848 + 2 1 0 1 -0.179076 -2.917017 -2.917017 5.654957 + 2 0 2 0 -19.443926 -64.859915 -64.859915 110.275903 + 2 0 1 1 0.038872 15.168671 15.168671 -30.298471 + 2 0 0 2 -20.805640 -21.676507 -21.676507 22.547373 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.417999 -1.286217 0.267001 -0.000891 0.002553 -0.005702 + 2 C 0.112932 0.042148 0.276614 -0.002860 0.005308 -0.014095 + 3 H -3.095836 -1.673022 -1.667019 -0.004300 -0.002426 -0.001482 + 4 H -3.870530 -0.136047 1.186488 0.000475 -0.000075 -0.002281 + 5 H -2.238326 -3.080094 1.249253 0.003439 0.005659 -0.002437 + 6 C 2.331038 -1.072562 0.595271 -0.002612 0.002225 -0.017375 + 7 H 2.439961 -2.932692 1.385895 -0.005483 0.012829 0.003111 + 8 H 4.054837 0.011316 0.347429 -0.002307 0.003478 -0.002429 + 9 H -0.010957 1.668296 -2.719196 0.018987 -0.051841 0.006965 + 10 C 0.054144 2.638261 -0.811845 -0.004938 0.008841 0.007675 + 11 H -1.417309 3.829534 0.117694 0.000844 0.008930 0.026607 + 12 H 1.851471 3.649713 -0.619086 -0.000355 0.004520 0.001446 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.339290 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 401.9 + Time prior to 1st pass: 401.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.836D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3315846982 -2.76D+02 7.49D-03 1.28D-01 402.3 + d= 0,ls=0.0,diis 2 -156.3655482655 -3.40D-02 1.20D-03 1.22D-03 402.6 + d= 0,ls=0.0,diis 3 -156.3659352784 -3.87D-04 4.12D-04 3.71D-04 402.9 + d= 0,ls=0.0,diis 4 -156.3659722800 -3.70D-05 1.66D-04 1.13D-04 403.2 + d= 0,ls=0.0,diis 5 -156.3659870626 -1.48D-05 3.53D-05 6.22D-06 403.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3659878530 -7.90D-07 9.10D-06 2.74D-07 403.8 + d= 0,ls=0.0,diis 7 -156.3659878913 -3.83D-08 1.97D-06 2.53D-09 404.1 + + + Total DFT energy = -156.365987891329 + One electron energy = -446.221442216204 + Coulomb energy = 194.390025454405 + Exchange-Corr. energy = -24.608673306645 + Nuclear repulsion energy = 120.074102177116 + + Numeric. integr. density = 31.999997645897 + + Total iterative time = 2.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009738D+01 + MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985208 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.085032D-01 + MO Center= 2.1D-02, 8.6D-02, -2.2D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333078 2 C s 45 0.250084 10 C s + 6 0.225233 1 C s 30 0.193409 6 C s + 11 0.170895 2 C s 10 -0.162759 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.917627D-01 + MO Center= -7.0D-01, 6.2D-02, -7.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.514448 1 C s 45 -0.403011 10 C s + 1 -0.167799 1 C s 2 0.158469 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785161D-01 + MO Center= 4.2D-01, 5.9D-02, 5.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415017 6 C s 45 -0.353876 10 C s + 6 -0.206078 1 C s 26 0.173315 6 C s + 25 -0.164969 6 C s 12 0.160881 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.174835D-01 + MO Center= 3.4D-01, -8.4D-02, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471487 2 C s 30 -0.276075 6 C s + 45 -0.204749 10 C s 27 -0.187653 6 C px + 6 -0.186424 1 C s 43 -0.154695 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.516807D-01 + MO Center= 2.9D-01, -6.4D-02, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.229267 6 C py 3 -0.163421 1 C px + 43 -0.150071 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.447724D-01 + MO Center= 1.5D-01, 3.7D-02, 3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.197551 2 C px 4 0.189773 1 C py + 27 0.187817 6 C px 42 -0.180935 10 C px + 51 -0.150143 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.388780D-01 + MO Center= -4.7D-01, 4.8D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.258643 10 C pz 48 0.184494 10 C pz + 38 -0.172401 9 H s 5 0.156229 1 C pz + 39 -0.151033 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.898628D-01 + MO Center= -1.0D+00, 9.8D-02, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.307803 1 C pz 9 0.245385 1 C pz + 44 -0.201043 10 C pz 19 -0.199899 3 H s + 20 -0.184877 3 H s 48 -0.162874 10 C pz + 21 0.150749 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.704267D-01 + MO Center= -4.0D-01, -4.4D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.224273 1 C py 23 -0.196100 5 H s + 27 -0.195257 6 C px 3 -0.190772 1 C px + 8 0.183254 1 C py 24 -0.182993 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.567043D-01 + MO Center= 3.5D-02, 7.9D-01, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.284788 10 C px 12 -0.241165 2 C px + 46 0.236720 10 C px 52 0.194834 12 H s + 51 0.191642 12 H s 3 0.180805 1 C px + 27 0.164656 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.323900D-01 + MO Center= 2.2D-01, 9.6D-03, 5.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.278809 2 C py 43 -0.242868 10 C py + 17 0.194325 2 C py 47 -0.185559 10 C py + 28 -0.174631 6 C py 35 0.172076 7 H s + 4 -0.162011 1 C py 34 0.154410 7 H s + 3 -0.151147 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.401969D-01 + MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.355403 6 C pz 29 0.327840 6 C pz + 18 0.307218 2 C pz 14 0.298587 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.856917D-02 + MO Center= 4.3D-01, -2.1D-01, 1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.597481 2 C pz 33 -0.599475 6 C pz + 14 0.358362 2 C pz 20 0.351787 3 H s + 29 -0.314598 6 C pz 39 0.281431 9 H s + 32 -0.231443 6 C py 22 -0.209556 4 H s + 50 -0.199830 11 H s 17 0.191735 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.172682D-01 + MO Center= -3.9D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.238301 10 C s 6 1.219629 1 C s + 39 -0.699358 9 H s 22 -0.668008 4 H s + 50 -0.657574 11 H s 20 -0.636582 3 H s + 30 0.621304 6 C s 52 -0.612469 12 H s + 24 -0.604133 5 H s 37 -0.514485 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.533655D-01 + MO Center= -8.6D-02, 3.9D-01, -9.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.874990 12 H s 24 0.830779 5 H s + 46 -0.819585 10 C px 39 -0.670753 9 H s + 50 -0.667009 11 H s 37 0.560739 8 H s + 8 0.518807 1 C py 22 -0.500567 4 H s + 31 -0.450068 6 C px 30 -0.446322 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.689083D-01 + MO Center= 4.6D-01, -4.1D-01, 3.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.017467 7 H s 37 -0.922552 8 H s + 32 0.741184 6 C py 24 0.734557 5 H s + 8 0.678477 1 C py 52 -0.489295 12 H s + 22 -0.418453 4 H s 50 0.398689 11 H s + 46 0.361228 10 C px 6 0.341860 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.827023D-01 + MO Center= -9.0D-01, 2.9D-01, -2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800854 1 C s 45 -1.486732 10 C s + 22 -0.949076 4 H s 20 -0.860509 3 H s + 39 0.768623 9 H s 52 0.709669 12 H s + 24 -0.668096 5 H s 50 0.651639 11 H s + 7 -0.349905 1 C px 47 -0.248077 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.899687D-01 + MO Center= -2.8D-01, 2.6D-01, -2.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.930404 9 H s 30 0.925129 6 C s + 50 -0.814047 11 H s 48 0.781315 10 C pz + 20 0.739524 3 H s 22 -0.687602 4 H s + 37 -0.627398 8 H s 9 0.601752 1 C pz + 35 -0.551134 7 H s 18 -0.480140 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.996081D-01 + MO Center= 4.6D-01, -5.2D-02, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.579320 6 C s 35 -0.956993 7 H s + 45 -0.916577 10 C s 37 -0.885338 8 H s + 52 0.723961 12 H s 22 0.622915 4 H s + 9 -0.595350 1 C pz 50 0.584048 11 H s + 6 -0.562722 1 C s 20 -0.501901 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.087301D-01 + MO Center= -1.0D+00, 4.1D-01, -4.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.143095 3 H s 39 -0.991936 9 H s + 9 0.964605 1 C pz 50 0.941689 11 H s + 48 -0.857247 10 C pz 22 -0.841376 4 H s + 47 -0.344915 10 C py 15 0.332436 2 C s + 45 -0.301010 10 C s 52 0.277103 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354141D-01 + MO Center= 1.0D-01, -9.9D-02, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.095478 5 H s 52 -0.978548 12 H s + 35 -0.855622 7 H s 46 0.824476 10 C px + 8 0.725852 1 C py 37 0.666304 8 H s + 45 0.632072 10 C s 22 -0.615935 4 H s + 50 0.584139 11 H s 7 -0.532224 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.568531D-01 + MO Center= -3.8D-01, 1.5D-01, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.872269 2 C s 6 -1.093650 1 C s + 45 -1.093817 10 C s 47 1.056121 10 C py + 7 -0.983976 1 C px 30 -0.740641 6 C s + 16 -0.641861 2 C px 8 -0.573004 1 C py + 39 0.363916 9 H s 31 0.326264 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.447551D-01 + MO Center= 2.0D-01, 5.7D-02, 3.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.932193 2 C py 32 -1.333208 6 C py + 7 1.267395 1 C px 16 1.267043 2 C px + 45 -1.253211 10 C s 47 1.235915 10 C py + 37 1.158788 8 H s 6 1.137642 1 C s + 35 -1.104156 7 H s 31 -0.598881 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.336865D-01 + MO Center= 1.0D+00, -4.4D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.936385 6 C s 16 2.708187 2 C px + 31 2.552535 6 C px 15 2.339240 2 C s + 17 -1.380956 2 C py 32 -1.214939 6 C py + 8 0.911163 1 C py 46 -0.785668 10 C px + 18 0.674661 2 C pz 52 0.648623 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.499540D-01 + MO Center= -5.5D-01, 3.1D-01, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.627255 1 C py 46 -0.571788 10 C px + 4 -0.496838 1 C py 42 0.455779 10 C px + 47 -0.397754 10 C py 23 0.361962 5 H s + 51 0.355479 12 H s 15 -0.332854 2 C s + 27 -0.300773 6 C px 43 0.276137 10 C py + + + center of mass + -------------- + x = -0.03433538 y = 0.10472620 z = 0.02623237 + + moments of inertia (a.u.) + ------------------ + 205.771519541824 -15.296174384998 -13.514255080976 + -15.296174384998 224.256362069948 55.059838437383 + -13.514255080976 55.059838437383 364.691426920521 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170570 1.046262 1.046262 -2.263095 + 1 0 1 0 0.057312 -1.877166 -1.877166 3.811644 + 1 0 0 1 -0.075777 -0.185932 -0.185932 0.296087 + + 2 2 0 0 -19.105982 -71.640584 -71.640584 124.175186 + 2 1 1 0 0.312511 -5.128203 -5.128203 10.568918 + 2 1 0 1 0.006820 -3.973763 -3.973763 7.954347 + 2 0 2 0 -19.283359 -66.476866 -66.476866 113.670372 + 2 0 1 1 -0.345144 17.065843 17.065843 -34.476830 + 2 0 0 2 -20.624500 -22.662758 -22.662758 24.701016 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.396094 -1.317306 0.260102 -0.000380 0.001290 -0.002786 + 2 C 0.120395 0.039933 0.168441 -0.001601 0.002237 -0.004013 + 3 H -3.195011 -1.566495 -1.646267 -0.002610 -0.001423 -0.000840 + 4 H -3.776854 -0.228831 1.354467 0.000608 -0.000006 -0.001386 + 5 H -2.175868 -3.179195 1.113912 0.001536 0.002816 -0.001290 + 6 C 2.327263 -1.047051 0.655388 -0.001701 0.001522 -0.008471 + 7 H 2.429692 -2.940463 1.399101 -0.003189 0.006498 0.001170 + 8 H 4.073227 0.005363 0.440965 -0.001714 0.001836 -0.001519 + 9 H -0.458721 2.206957 -2.855257 0.009622 -0.022472 0.004709 + 10 C 0.008217 2.665385 -0.887015 -0.001948 0.002968 0.002535 + 11 H -1.358356 3.846795 0.152450 0.002346 0.002903 0.011874 + 12 H 1.840117 3.621752 -0.844780 -0.000968 0.001831 0.000016 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.365988 + string: running bead 10 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 404.8 + Time prior to 1st pass: 404.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.906D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3280854936 -2.76D+02 8.52D-03 1.66D-01 405.4 + d= 0,ls=0.0,diis 2 -156.3726847987 -4.46D-02 1.28D-03 1.48D-03 405.7 + d= 0,ls=0.0,diis 3 -156.3732159124 -5.31D-04 3.38D-04 1.80D-04 406.0 + d= 0,ls=0.0,diis 4 -156.3732329939 -1.71D-05 1.57D-04 6.92D-05 406.3 + d= 0,ls=0.0,diis 5 -156.3732410464 -8.05D-06 4.93D-05 1.26D-05 406.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3732427263 -1.68D-06 8.28D-06 1.35D-07 406.8 + d= 0,ls=0.0,diis 7 -156.3732427470 -2.07D-08 2.26D-06 4.56D-09 407.1 + + + Total DFT energy = -156.373242746980 + One electron energy = -444.503165787327 + Coulomb energy = 193.516711924416 + Exchange-Corr. energy = -24.588173829578 + Nuclear repulsion energy = 119.201384945510 + + Numeric. integr. density = 31.999996905321 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010166D+01 + MO Center= 1.2D+00, -5.4D-01, 3.6D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985098 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.026524D-01 + MO Center= 7.7D-03, 4.5D-02, -3.5D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333150 2 C s 6 0.239418 1 C s + 45 0.239383 10 C s 30 0.199229 6 C s + 11 0.171769 2 C s 10 -0.162038 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902415D-01 + MO Center= -5.9D-01, 3.3D-01, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461769 1 C s 45 -0.461612 10 C s + 1 -0.151392 1 C s 40 0.151343 10 C s + + Vector 7 Occ=2.000000D+00 E=-6.783663D-01 + MO Center= 2.9D-01, -9.0D-02, 8.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416779 6 C s 6 -0.292715 1 C s + 45 -0.292967 10 C s 26 0.172648 6 C s + 12 0.170424 2 C px 25 -0.163780 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.206213D-01 + MO Center= 3.7D-01, -1.3D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464191 2 C s 30 -0.283502 6 C s + 6 -0.185787 1 C s 27 -0.186118 6 C px + 45 -0.185792 10 C s 43 -0.152239 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.517936D-01 + MO Center= 3.5D-01, -1.2D-01, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.230650 6 C py 3 -0.178300 1 C px + 13 0.176188 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.432452D-01 + MO Center= 7.1D-02, 1.4D-02, 1.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.211676 1 C py 12 -0.204648 2 C px + 27 0.190154 6 C px 42 -0.188407 10 C px + 8 0.151482 1 C py 23 -0.150694 5 H s + 51 -0.150678 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.295962D-01 + MO Center= -7.2D-01, 4.0D-01, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.234662 1 C pz 44 0.234446 10 C pz + 9 0.173079 1 C pz 48 0.173002 10 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842935D-01 + MO Center= -9.0D-01, 4.8D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260837 1 C pz 44 -0.260961 10 C pz + 9 0.208792 1 C pz 48 -0.208830 10 C pz + 21 0.162243 4 H s 38 0.162119 9 H s + 19 -0.160827 3 H s 49 -0.161006 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.691823D-01 + MO Center= -6.2D-02, 7.8D-02, -2.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244532 10 C px 4 0.210915 1 C py + 46 0.192461 10 C px 23 -0.174382 5 H s + 51 0.174269 12 H s 28 -0.168202 6 C py + 8 0.166365 1 C py 24 -0.164910 5 H s + 52 0.164804 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.646661D-01 + MO Center= -2.1D-01, 1.5D-01, -6.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.239770 2 C px 27 -0.215343 6 C px + 3 -0.213497 1 C px 42 -0.190318 10 C px + 7 -0.166629 1 C px 46 -0.161696 10 C px + 16 0.150796 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.344727D-01 + MO Center= 1.9D-01, -4.3D-02, 5.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.246938 2 C py 43 -0.240309 10 C py + 3 -0.196598 1 C px 47 -0.187989 10 C py + 17 0.170651 2 C py 4 -0.162261 1 C py + 28 -0.156279 6 C py 35 0.153444 7 H s + 37 -0.153436 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417058D-01 + MO Center= 5.1D-01, -2.0D-01, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.353257 6 C pz 29 0.326211 6 C pz + 18 0.290841 2 C pz 14 0.288951 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.568707D-02 + MO Center= 4.4D-01, -1.7D-01, 1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.598096 6 C pz 18 0.576816 2 C pz + 14 0.350063 2 C pz 29 -0.320999 6 C pz + 22 -0.260986 4 H s 39 0.260729 9 H s + 20 0.258736 3 H s 50 -0.258975 11 H s + 32 -0.223498 6 C py 17 0.216014 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.199235D-01 + MO Center= -3.1D-01, 2.0D-01, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236316 1 C s 45 1.236198 10 C s + 24 -0.696011 5 H s 52 -0.695940 12 H s + 30 0.662219 6 C s 20 -0.621338 3 H s + 22 -0.619859 4 H s 39 -0.619941 9 H s + 50 -0.621145 11 H s 35 -0.526114 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.580430D-01 + MO Center= -4.0D-01, 2.4D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.800507 10 C px 24 0.780439 5 H s + 52 0.780196 12 H s 22 -0.664298 4 H s + 39 -0.665217 9 H s 20 -0.657421 3 H s + 50 -0.656166 11 H s 8 0.582439 1 C py + 7 -0.496714 1 C px 35 0.453455 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.658919D-01 + MO Center= 5.4D-01, -2.1D-01, 1.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.956399 7 H s 37 -0.956584 8 H s + 32 0.694713 6 C py 6 0.536422 1 C s + 8 0.536229 1 C py 45 -0.536525 10 C s + 24 0.515725 5 H s 52 -0.516000 12 H s + 46 0.419418 10 C px 31 0.399885 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.829006D-01 + MO Center= -7.2D-01, 4.0D-01, -2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639463 1 C s 45 -1.639368 10 C s + 24 -0.812096 5 H s 52 0.811968 12 H s + 22 -0.761287 4 H s 39 0.759459 9 H s + 20 -0.753426 3 H s 50 0.755327 11 H s + 47 -0.342645 10 C py 7 -0.302986 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.944938D-01 + MO Center= 1.1D+00, -4.7D-01, 3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848938 6 C s 35 -1.092129 7 H s + 37 -1.091719 8 H s 6 -0.819279 1 C s + 45 -0.819693 10 C s 24 0.718911 5 H s + 52 0.719104 12 H s 16 -0.407621 2 C px + 31 0.316266 6 C px 46 -0.259773 10 C px + + Vector 23 Occ=0.000000D+00 E= 1.976087D-01 + MO Center= -1.0D+00, 5.3D-01, -3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.940029 3 H s 22 -0.935684 4 H s + 39 0.935979 9 H s 50 -0.938763 11 H s + 9 0.915740 1 C pz 48 0.911402 10 C pz + 18 -0.537495 2 C pz 47 0.347278 10 C py + 8 0.342244 1 C py 5 0.262178 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.036212D-01 + MO Center= -1.1D+00, 5.8D-01, -3.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.995429 3 H s 50 0.995326 11 H s + 22 -0.987591 4 H s 39 -0.989222 9 H s + 9 0.879400 1 C pz 48 -0.876987 10 C pz + 47 -0.335706 10 C py 8 0.330488 1 C py + 5 0.228314 1 C pz 44 -0.227136 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354580D-01 + MO Center= 1.4D-01, -1.7D-02, 3.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.051987 5 H s 52 -1.052101 12 H s + 46 0.899424 10 C px 35 -0.748787 7 H s + 37 0.748868 8 H s 8 0.619361 1 C py + 7 -0.614060 1 C px 32 -0.533780 6 C py + 22 -0.496328 4 H s 39 0.497562 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.484723D-01 + MO Center= -3.6D-01, 2.2D-01, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837180 2 C s 6 -1.078606 1 C s + 45 -1.078581 10 C s 47 1.019723 10 C py + 7 -0.849068 1 C px 30 -0.702395 6 C s + 8 -0.670896 1 C py 16 -0.617301 2 C px + 48 -0.373463 10 C pz 31 0.316555 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.447340D-01 + MO Center= 1.5D-01, -2.4D-02, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.968700 2 C py 7 1.293544 1 C px + 32 -1.240238 6 C py 47 1.199132 10 C py + 16 1.132524 2 C px 6 1.121729 1 C s + 45 -1.121789 10 C s 35 -1.105530 7 H s + 37 1.105543 8 H s 31 -0.713298 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.363891D-01 + MO Center= 9.8D-01, -4.3D-01, 2.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.848960 6 C s 16 2.666764 2 C px + 31 2.503608 6 C px 15 2.338578 2 C s + 17 -1.288320 2 C py 32 -1.209450 6 C py + 8 0.900214 1 C py 18 0.803336 2 C pz + 46 -0.780628 10 C px 33 0.754270 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.484037D-01 + MO Center= -5.1D-01, 3.0D-01, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.633300 1 C py 46 -0.624562 10 C px + 4 -0.495415 1 C py 42 0.461429 10 C px + 23 0.361275 5 H s 51 0.361265 12 H s + 27 -0.302506 6 C px 47 -0.284725 10 C py + 15 -0.266890 2 C s 43 0.258761 10 C py + + + center of mass + -------------- + x = -0.04465948 y = 0.11425303 z = -0.02457784 + + moments of inertia (a.u.) + ------------------ + 214.864052801855 -13.924869696519 -16.218518871820 + -13.924869696519 226.005612191769 61.139157299211 + -16.218518871820 61.139157299211 368.591663805677 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171523 1.255380 1.255380 -2.682283 + 1 0 1 0 0.082902 -2.089326 -2.089326 4.261555 + 1 0 0 1 -0.051637 0.556097 0.556097 -1.163831 + + 2 2 0 0 -19.026273 -71.166741 -71.166741 123.307210 + 2 1 1 0 0.144076 -4.593463 -4.593463 9.331001 + 2 1 0 1 0.166222 -4.866138 -4.866138 9.898497 + 2 0 2 0 -19.109539 -68.493945 -68.493945 117.878351 + 2 0 1 1 -0.650230 19.075141 19.075141 -38.800512 + 2 0 0 2 -20.632016 -23.759342 -23.759342 26.886668 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.373832 -1.350703 0.245292 0.000016 -0.000050 0.000038 + 2 C 0.128791 0.030444 0.027624 -0.000009 0.000002 -0.000000 + 3 H -3.298446 -1.472947 -1.608882 -0.000015 0.000036 0.000007 + 4 H -3.660842 -0.323650 1.508957 0.000002 0.000005 -0.000009 + 5 H -2.117523 -3.265577 0.981043 -0.000004 0.000003 -0.000018 + 6 C 2.320348 -1.028270 0.687874 0.000002 -0.000001 0.000004 + 7 H 2.415486 -2.943883 1.416574 -0.000010 -0.000009 0.000001 + 8 H 4.098253 -0.017500 0.523464 0.000003 0.000013 -0.000003 + 9 H -0.875365 2.699695 -2.896055 -0.000011 -0.000002 0.000006 + 10 C -0.041788 2.703039 -0.995220 0.000061 0.000012 -0.000014 + 11 H -1.266293 3.865000 0.212380 -0.000026 -0.000014 -0.000021 + 12 H 1.821328 3.593354 -1.094735 -0.000010 0.000004 0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 10 energy= -156.373243 + string: iteration # 1 + string: = 4.8408283571753103E-003 + string: = 4.8408283571753103E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 407.8 + Time prior to 1st pass: 407.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.778D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3672888198 -2.76D+02 4.63D-04 4.78D-04 408.4 + d= 0,ls=0.0,diis 2 -156.3673886091 -9.98D-05 1.05D-04 1.05D-05 408.7 + d= 0,ls=0.0,diis 3 -156.3673891703 -5.61D-07 4.76D-05 1.12D-05 409.0 + d= 0,ls=0.0,diis 4 -156.3673905696 -1.40D-06 9.80D-06 1.50D-07 409.3 + d= 0,ls=0.0,diis 5 -156.3673905738 -4.21D-09 4.96D-06 1.28D-07 409.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3673905907 -1.69D-08 7.13D-07 6.84D-10 409.9 + d= 0,ls=0.0,diis 7 -156.3673905908 -1.17D-10 2.38D-07 5.00D-11 410.2 + + + Total DFT energy = -156.367390590827 + One electron energy = -446.091623520979 + Coulomb energy = 194.325129275123 + Exchange-Corr. energy = -24.608938964542 + Nuclear repulsion energy = 120.008042619571 + + Numeric. integr. density = 31.999998453174 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009781D+01 + MO Center= 5.5D-02, 1.5D+00, 4.4D-03, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985188 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.078538D-01 + MO Center= 4.0D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332412 2 C s 30 0.249454 6 C s + 6 0.226833 1 C s 45 0.194317 10 C s + 11 0.171014 2 C s 10 -0.162625 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916968D-01 + MO Center= -2.9D-01, -5.7D-01, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508807 1 C s 30 -0.411388 6 C s + 1 -0.165993 1 C s 2 0.156751 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787004D-01 + MO Center= 1.9D-01, 4.1D-01, 1.7D-04, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415304 10 C s 30 -0.346242 6 C s + 6 -0.217754 1 C s 13 0.199646 2 C py + 41 0.173474 10 C s 40 -0.165023 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.177648D-01 + MO Center= 3.7D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470823 2 C s 45 -0.277123 10 C s + 43 -0.209365 10 C py 30 -0.202186 6 C s + 6 -0.186139 1 C s 3 0.150615 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.514537D-01 + MO Center= 1.3D-02, 4.3D-01, 5.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.269658 10 C px 12 0.197968 2 C px + 46 0.172452 10 C px 4 -0.165461 1 C py + 28 0.161991 6 C py 49 -0.152281 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.446503D-01 + MO Center= 5.4D-02, 1.8D-01, 1.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228017 2 C py 43 -0.222890 10 C py + 27 0.203661 6 C px 3 -0.181902 1 C px + 17 0.156794 2 C py 36 0.150427 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.383997D-01 + MO Center= 1.8D-01, -6.6D-01, -4.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.272556 6 C pz 5 0.200070 1 C pz + 33 0.197520 6 C pz 38 -0.171701 9 H s + 39 -0.150332 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.896408D-01 + MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312533 1 C pz 9 0.248845 1 C pz + 29 -0.233167 6 C pz 19 -0.197919 3 H s + 33 -0.189629 6 C pz 20 -0.182729 3 H s + 23 0.152075 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.702511D-01 + MO Center= -6.4D-01, -1.8D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.285577 1 C py 8 0.226479 1 C py + 21 0.197178 4 H s 42 0.186412 10 C px + 22 0.184321 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.575009D-01 + MO Center= 6.8D-01, -3.0D-01, -5.0D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.273642 6 C py 13 -0.236839 2 C py + 32 0.222955 6 C py 43 0.208976 10 C py + 37 0.190752 8 H s 36 0.188980 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.327559D-01 + MO Center= 5.7D-02, 2.8D-01, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.289810 2 C px 3 -0.219722 1 C px + 27 -0.216291 6 C px 16 0.202964 2 C px + 42 -0.183764 10 C px 7 -0.179185 1 C px + 50 0.170716 11 H s 28 0.168029 6 C py + 31 -0.166792 6 C px 46 -0.156313 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.405777D-01 + MO Center= 2.0D-02, 6.6D-01, 3.4D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376347 10 C pz 44 0.348545 10 C pz + 18 0.315463 2 C pz 14 0.309727 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.852254D-02 + MO Center= -2.1D-02, 5.7D-01, 5.6D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.640167 10 C pz 18 0.630718 2 C pz + 14 0.377289 2 C pz 20 0.343891 3 H s + 44 -0.337588 10 C pz 39 0.275748 9 H s + 24 -0.214332 5 H s 35 -0.207310 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.178848D-01 + MO Center= 4.0D-02, -4.2D-01, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.230652 1 C s 30 1.234413 6 C s + 39 -0.683103 9 H s 24 -0.664513 5 H s + 35 -0.649570 7 H s 20 -0.639173 3 H s + 45 0.630795 10 C s 37 -0.626647 8 H s + 22 -0.620747 4 H s 52 -0.521195 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.541305D-01 + MO Center= 2.4D-01, -2.4D-01, 1.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.867681 8 H s 22 0.817464 4 H s + 32 -0.733031 6 C py 35 -0.679858 7 H s + 8 -0.674528 1 C py 39 -0.661728 9 H s + 52 0.550057 12 H s 24 -0.530245 5 H s + 47 -0.472050 10 C py 20 -0.436561 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.687688D-01 + MO Center= -1.9D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.012484 11 H s 52 -0.931221 12 H s + 46 0.846114 10 C px 22 0.720938 4 H s + 7 0.667366 1 C px 31 0.491473 6 C px + 37 -0.489249 8 H s 24 -0.425099 5 H s + 35 0.384852 7 H s 6 0.357165 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.831651D-01 + MO Center= -2.0D-01, -8.7D-01, 6.6D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.796755 1 C s 30 -1.510484 6 C s + 24 -0.906055 5 H s 20 -0.860245 3 H s + 39 0.748742 9 H s 37 0.707798 8 H s + 22 -0.704144 4 H s 35 0.704499 7 H s + 16 0.284663 2 C px 31 -0.260652 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.907814D-01 + MO Center= 6.6D-02, -3.0D-01, -1.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.978265 10 C s 39 0.931165 9 H s + 33 0.878210 6 C pz 35 -0.752565 7 H s + 20 0.728790 3 H s 9 0.721569 1 C pz + 24 -0.705620 5 H s 52 -0.632922 12 H s + 50 -0.603531 11 H s 30 -0.513134 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.994138D-01 + MO Center= 9.1D-02, 4.9D-01, 1.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.548578 10 C s 50 -0.931586 11 H s + 30 -0.874981 6 C s 52 -0.871803 12 H s + 37 0.701359 8 H s 24 0.645888 5 H s + 9 -0.623421 1 C pz 35 0.604305 7 H s + 6 -0.569999 1 C s 33 -0.525358 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.087009D-01 + MO Center= -1.1D-01, -1.1D+00, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.121529 3 H s 39 -1.028362 9 H s + 9 0.967620 1 C pz 35 0.949596 7 H s + 33 -0.944465 6 C pz 24 -0.846051 5 H s + 15 0.319540 2 C s 5 0.249072 1 C pz + 30 -0.247584 6 C s 37 0.243385 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.354952D-01 + MO Center= -9.1D-02, 2.5D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.094645 4 H s 37 -0.989456 8 H s + 32 0.872527 6 C py 8 -0.854899 1 C py + 50 -0.840496 11 H s 52 0.673551 12 H s + 46 -0.627078 10 C px 30 0.606325 6 C s + 24 -0.602396 5 H s 35 0.578713 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.561101D-01 + MO Center= -7.5D-02, -3.4D-01, -7.8D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868755 2 C s 30 -1.096967 6 C s + 6 -1.087883 1 C s 31 1.084673 6 C px + 7 -0.981206 1 C px 45 -0.740500 10 C s + 17 -0.698635 2 C py 8 -0.565577 1 C py + 47 0.370933 10 C py 39 0.359547 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.448533D-01 + MO Center= 9.4D-02, 2.3D-01, 1.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.365855 2 C px 46 -1.498690 10 C px + 30 -1.237733 6 C s 52 1.154043 12 H s + 6 1.136894 1 C s 50 -1.105797 11 H s + 7 0.965892 1 C px 31 0.964322 6 C px + 32 -0.949690 6 C py 8 0.918986 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.343616D-01 + MO Center= 5.3D-02, 1.2D+00, 2.2D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.109974 2 C py 45 -2.930915 10 C s + 47 2.874585 10 C py 15 2.340685 2 C s + 31 -0.900074 6 C px 7 0.849669 1 C px + 37 0.650283 8 H s 22 0.603802 4 H s + 6 0.456926 1 C s 8 -0.434136 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.496872D-01 + MO Center= -2.8D-02, -5.7D-01, 2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.624374 6 C px 8 0.498317 1 C py + 7 -0.486944 1 C px 27 -0.465850 6 C px + 3 0.432403 1 C px 21 -0.361441 4 H s + 36 -0.357240 8 H s 15 0.329616 2 C s + 43 0.328630 10 C py 32 0.309856 6 C py + + + center of mass + -------------- + x = -0.00758734 y = 0.06770241 z = 0.04167741 + + moments of inertia (a.u.) + ------------------ + 197.840553344401 -4.601999881541 16.852368740699 + -4.601999881541 213.509932895092 0.587374876609 + 16.852368740699 0.587374876609 384.722503630917 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023965 0.162331 0.162331 -0.348628 + 1 0 1 0 -0.191538 -0.502985 -0.502985 0.814433 + 1 0 0 1 -0.031266 -0.576880 -0.576880 1.122493 + + 2 2 0 0 -18.899297 -75.032724 -75.032724 131.166152 + 2 1 1 0 0.175794 -1.480760 -1.480760 3.137314 + 2 1 0 1 -0.093096 5.302432 5.302432 -10.697961 + 2 0 2 0 -19.417995 -69.034256 -69.034256 118.650516 + 2 0 1 1 -0.104193 0.137458 0.137458 -0.379108 + 2 0 0 2 -20.707810 -16.682813 -16.682813 12.657816 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.443622 -1.227527 0.245870 0.001070 -0.001619 -0.002031 + 2 C -0.005734 0.265591 0.129187 0.001345 -0.002911 -0.002472 + 3 H -2.769787 -2.281711 -1.518097 -0.002143 -0.001486 -0.000498 + 4 H -4.046213 0.031381 0.549946 0.003105 -0.000385 -0.000669 + 5 H -2.377530 -2.619503 1.777378 0.000448 0.000302 -0.001482 + 6 C 2.332735 -1.307264 -0.180926 0.001079 -0.002942 0.001683 + 7 H 2.498695 -2.726595 1.333428 0.001673 0.003693 0.010248 + 8 H 4.059117 -0.171750 -0.185616 0.000782 -0.001693 0.000505 + 9 H 2.024788 -2.053154 -2.083858 -0.013132 0.018415 -0.000814 + 10 C 0.104189 2.768905 0.008332 0.001610 -0.004045 -0.006699 + 11 H -1.570880 3.912258 0.212804 0.003320 -0.004884 0.002884 + 12 H 1.907776 3.725277 -0.178264 0.000843 -0.002445 -0.000653 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.367391 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 410.8 + Time prior to 1st pass: 410.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.935D+05 #integrals = 8.805D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 31.999964124387 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3456723494 -2.77D+02 1.09D-03 2.19D-03 411.5 + Grid integrated density: 31.999964224182 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3460666966 -3.94D-04 3.86D-04 1.70D-04 411.9 + Grid integrated density: 31.999964219054 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3460668875 -1.91D-07 2.02D-04 1.85D-04 412.2 + Grid integrated density: 31.999964218467 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3460900051 -2.31D-05 4.01D-05 6.69D-06 412.4 + Grid integrated density: 31.999964218313 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3460908210 -8.16D-07 1.04D-05 3.60D-07 412.7 + Grid integrated density: 31.999964219015 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3460908720 -5.10D-08 2.07D-06 7.09D-09 413.0 + Grid integrated density: 31.999964218719 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3460908730 -1.01D-09 1.02D-06 9.49D-10 413.3 + + + Total DFT energy = -156.346090873021 + One electron energy = -447.236969589511 + Coulomb energy = 194.895717130064 + Exchange-Corr. energy = -24.609094528354 + Nuclear repulsion energy = 120.604256114781 + + Numeric. integr. density = 31.999964218719 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009366D+01 + MO Center= 5.0D-02, 1.5D+00, -2.3D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985326 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.150071D-01 + MO Center= 7.7D-02, 4.8D-02, 1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.343955 2 C s 30 0.255253 6 C s + 6 0.210479 1 C s 45 0.181337 10 C s + 11 0.168243 2 C s 10 -0.163567 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.939423D-01 + MO Center= -5.2D-01, -5.2D-01, 6.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542995 1 C s 30 -0.349438 6 C s + 1 -0.177035 1 C s 2 0.167224 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.769599D-01 + MO Center= 3.1D-01, 4.6D-01, 1.8D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415706 10 C s 30 0.384486 6 C s + 13 -0.200519 2 C py 41 -0.172459 10 C s + 40 0.165065 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.163007D-01 + MO Center= 1.1D-01, 3.5D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475076 2 C s 45 -0.269937 10 C s + 30 -0.226390 6 C s 43 -0.197632 10 C py + 6 -0.187031 1 C s 27 -0.160179 6 C px + 3 0.150725 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.587944D-01 + MO Center= 3.0D-01, -1.9D-01, 1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.201465 6 C pz 42 -0.180301 10 C px + 34 0.162606 7 H s 33 0.152088 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.451753D-01 + MO Center= -1.7D-03, 3.3D-01, 6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.238236 10 C py 13 0.228297 2 C py + 3 -0.187580 1 C px 27 0.179099 6 C px + 17 0.164668 2 C py 45 -0.161167 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.391404D-01 + MO Center= -5.1D-02, -1.3D-02, -1.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.208943 10 C px 29 0.194729 6 C pz + 4 -0.150057 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.930744D-01 + MO Center= -6.5D-01, -7.9D-01, -8.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.321308 1 C pz 9 0.255923 1 C pz + 19 -0.216437 3 H s 20 -0.201401 3 H s + 29 -0.192213 6 C pz 33 -0.161573 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721623D-01 + MO Center= -5.9D-01, 3.4D-02, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.287284 1 C py 8 0.227051 1 C py + 42 0.197517 10 C px 21 0.177476 4 H s + 23 -0.167760 5 H s 24 -0.165878 5 H s + 22 0.162242 4 H s 51 0.156303 12 H s + 52 0.156145 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.518312D-01 + MO Center= 5.6D-01, -3.3D-01, 6.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.220797 1 C px 28 0.220348 6 C py + 37 0.216213 8 H s 36 0.201268 8 H s + 13 -0.192060 2 C py 32 0.181243 6 C py + 27 0.175626 6 C px 7 0.166989 1 C px + 43 0.159759 10 C py + + Vector 15 Occ=2.000000D+00 E=-3.262962D-01 + MO Center= 2.5D-01, 1.5D-01, 6.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.263725 2 C px 28 0.232902 6 C py + 16 0.194928 2 C px 32 0.184176 6 C py + 27 -0.175749 6 C px 50 0.174254 11 H s + 3 -0.162052 1 C px 42 -0.158977 10 C px + 49 0.152427 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.350447D-01 + MO Center= 4.8D-02, 6.7D-01, -2.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374786 10 C pz 44 0.346444 10 C pz + 18 0.318431 2 C pz 14 0.300864 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.792703D-02 + MO Center= -6.6D-02, 5.7D-01, -1.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.647492 2 C pz 48 -0.628159 10 C pz + 20 0.412790 3 H s 14 0.377974 2 C pz + 44 -0.324477 10 C pz 39 0.309947 9 H s + 24 -0.159647 5 H s 6 -0.152539 1 C s + 9 0.152335 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.098852D-01 + MO Center= 3.1D-01, -6.6D-01, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.269038 6 C s 6 1.040281 1 C s + 39 -0.866352 9 H s 35 -0.736895 7 H s + 24 -0.656034 5 H s 20 -0.573700 3 H s + 45 0.508007 10 C s 37 -0.450282 8 H s + 52 -0.428132 12 H s 22 -0.418961 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.467518D-01 + MO Center= 3.4D-01, 7.1D-02, 2.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.940203 4 H s 37 0.930374 8 H s + 32 -0.647037 6 C py 52 0.644020 12 H s + 6 -0.633921 1 C s 39 -0.628611 9 H s + 35 -0.556507 7 H s 45 -0.524726 10 C s + 31 -0.486816 6 C px 47 -0.479201 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.695715D-01 + MO Center= -2.5D-01, 7.3D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.026132 11 H s 52 -0.891791 12 H s + 22 0.849923 4 H s 46 0.838701 10 C px + 7 0.730724 1 C px 37 -0.509411 8 H s + 31 0.445944 6 C px 35 0.419732 7 H s + 24 -0.323039 5 H s 16 0.303088 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.790062D-01 + MO Center= -2.1D-01, -1.0D+00, 8.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.476379 1 C s 24 -1.375560 5 H s + 30 -1.179416 6 C s 39 0.981927 9 H s + 37 0.695267 8 H s 8 -0.585899 1 C py + 20 -0.538037 3 H s 33 0.540250 6 C pz + 9 0.308902 1 C pz 16 0.209137 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.832386D-01 + MO Center= -1.4D-01, -4.7D-01, -1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.152037 1 C s 20 -1.080423 3 H s + 35 1.060406 7 H s 33 -0.791898 6 C pz + 45 -0.749088 10 C s 9 -0.611812 1 C pz + 52 0.611025 12 H s 22 -0.570580 4 H s + 39 -0.552831 9 H s 50 0.442537 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.017526D-01 + MO Center= 4.5D-01, 7.4D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.649845 10 C s 30 -1.177449 6 C s + 50 -1.012435 11 H s 52 -0.951316 12 H s + 37 0.889309 8 H s 35 0.635682 7 H s + 33 -0.494941 6 C pz 17 -0.466622 2 C py + 6 -0.453463 1 C s 24 0.425013 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.110152D-01 + MO Center= -4.9D-01, -9.4D-01, -1.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.268432 3 H s 9 1.088454 1 C pz + 39 -0.811044 9 H s 35 0.794688 7 H s + 24 -0.784491 5 H s 33 -0.736628 6 C pz + 22 -0.578630 4 H s 15 0.505017 2 C s + 30 -0.492520 6 C s 37 0.374900 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.357891D-01 + MO Center= -2.2D-01, 2.5D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.075750 4 H s 50 -0.947324 11 H s + 8 -0.858101 1 C py 37 -0.861636 8 H s + 32 0.850526 6 C py 24 -0.721016 5 H s + 30 0.711321 6 C s 35 0.684255 7 H s + 46 -0.637485 10 C px 52 0.615540 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.602126D-01 + MO Center= -1.7D-01, -3.3D-01, 2.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868010 2 C s 6 -1.137230 1 C s + 31 1.102830 6 C px 30 -1.046723 6 C s + 7 -0.984726 1 C px 45 -0.722925 10 C s + 17 -0.710554 2 C py 8 -0.648099 1 C py + 39 0.383288 9 H s 37 -0.367076 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.421812D-01 + MO Center= 1.7D-01, 2.6D-01, 3.7D-04, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.339820 2 C px 46 -1.494534 10 C px + 30 -1.333444 6 C s 52 1.191575 12 H s + 6 1.125372 1 C s 50 -1.085001 11 H s + 31 1.023974 6 C px 7 0.918679 1 C px + 8 0.894116 1 C py 32 -0.889781 6 C py + + Vector 28 Occ=0.000000D+00 E= 4.254107D-01 + MO Center= 5.7D-02, 1.2D+00, -2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086504 2 C py 45 -2.971952 10 C s + 47 2.811806 10 C py 15 2.352120 2 C s + 31 -0.863676 6 C px 7 0.836517 1 C px + 37 0.629823 8 H s 22 0.542191 4 H s + 6 0.482211 1 C s 52 -0.412438 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.498811D-01 + MO Center= -4.4D-02, -6.1D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.686030 6 C px 8 0.561374 1 C py + 27 -0.474068 6 C px 7 -0.454520 1 C px + 3 0.430199 1 C px 15 0.363107 2 C s + 21 -0.359059 4 H s 36 -0.343384 8 H s + 4 -0.310980 1 C py 43 0.310955 10 C py + + + center of mass + -------------- + x = -0.01675926 y = 0.08861737 z = 0.06841740 + + moments of inertia (a.u.) + ------------------ + 195.213206628873 -8.903923604360 14.806850540404 + -8.903923604360 211.091628958048 4.992888606111 + 14.806850540404 4.992888606111 378.877066408461 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.046065 0.329417 0.329417 -0.704899 + 1 0 1 0 -0.188699 -0.910872 -0.910872 1.633045 + 1 0 0 1 -0.033635 -0.953998 -0.953998 1.874361 + + 2 2 0 0 -18.990050 -74.037586 -74.037586 129.085123 + 2 1 1 0 0.350161 -2.935365 -2.935365 6.220892 + 2 1 0 1 0.082724 4.661354 4.661354 -9.239983 + 2 0 2 0 -19.764443 -68.048669 -68.048669 116.332896 + 2 0 1 1 -0.335553 1.451822 1.451822 -3.239198 + 2 0 0 2 -20.637364 -16.840224 -16.840224 13.043083 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430700 -1.256052 0.262740 0.002082 -0.003302 -0.004240 + 2 C -0.022959 0.284836 0.231309 0.004291 -0.007440 -0.010138 + 3 H -2.801801 -2.163827 -1.575858 -0.003682 -0.002555 -0.000924 + 4 H -4.017923 -0.028088 0.698768 0.006471 -0.000480 -0.001303 + 5 H -2.327348 -2.772293 1.664590 0.000486 0.000216 -0.002422 + 6 C 2.321023 -1.240294 -0.123087 0.003232 -0.005894 0.006019 + 7 H 2.459766 -2.778774 1.304336 0.003636 0.003928 0.024674 + 8 H 4.054720 -0.120287 0.024866 0.002659 -0.002257 0.002098 + 9 H 1.801386 -1.452848 -2.158307 -0.030929 0.037892 -0.005148 + 10 C 0.094144 2.769593 -0.043965 0.002890 -0.007195 -0.013958 + 11 H -1.560009 3.914093 0.202422 0.006897 -0.008997 0.006388 + 12 H 1.917270 3.686569 -0.248437 0.001966 -0.003914 -0.001046 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.346091 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 414.0 + Time prior to 1st pass: 414.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 32.000039681601 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2892938707 -2.77D+02 1.53D-03 3.12D-03 414.7 + Grid integrated density: 32.000039432055 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2899213744 -6.28D-04 7.28D-04 5.65D-04 415.0 + Grid integrated density: 32.000039430991 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2899322254 -1.09D-05 3.53D-04 5.10D-04 415.3 + Grid integrated density: 32.000039434413 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2899984312 -6.62D-05 7.38D-05 2.20D-05 415.6 + Grid integrated density: 32.000039430472 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2900011148 -2.68D-06 2.49D-05 1.06D-06 415.9 + Grid integrated density: 32.000039429625 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2900012749 -1.60D-07 5.70D-06 6.55D-08 416.2 + Grid integrated density: 32.000039430285 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2900012843 -9.41D-09 2.37D-06 4.23D-09 416.5 + + + Total DFT energy = -156.290001284279 + One electron energy = -447.361446714409 + Coulomb energy = 194.912953477275 + Exchange-Corr. energy = -24.564462100634 + Nuclear repulsion energy = 120.722954053490 + + Numeric. integr. density = 32.000039430285 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008776D+01 + MO Center= 4.0D-02, 1.5D+00, -7.8D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985461 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.260535D-01 + MO Center= 1.1D-01, 4.7D-02, -1.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.381862 2 C s 30 0.238732 6 C s + 6 0.191287 1 C s 10 -0.167356 2 C s + 11 0.165355 2 C s 45 0.158290 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.974853D-01 + MO Center= -6.8D-01, -4.8D-01, 9.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562351 1 C s 30 -0.280332 6 C s + 1 -0.183959 1 C s 2 0.174048 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.717308D-01 + MO Center= 3.7D-01, 4.9D-01, 2.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.416030 10 C s 30 0.400542 6 C s + 13 -0.202085 2 C py 41 -0.169797 10 C s + 40 0.163819 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.212741D-01 + MO Center= 3.3D-01, 1.5D-01, 8.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468867 2 C s 30 -0.276180 6 C s + 45 -0.266668 10 C s 6 -0.180421 1 C s + 27 -0.177318 6 C px 43 -0.166359 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.692153D-01 + MO Center= 1.4D-01, -1.6D-01, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.172401 10 C px 29 -0.169988 6 C pz + 12 0.157891 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.466200D-01 + MO Center= -3.0D-02, 2.5D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.227824 10 C py 13 0.221412 2 C py + 27 0.186836 6 C px 45 -0.186706 10 C s + 3 -0.175802 1 C px 17 0.173887 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.298621D-01 + MO Center= -4.0D-01, 3.8D-02, 2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.223524 1 C pz 42 0.197582 10 C px + 9 0.172471 1 C pz 23 0.156980 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.911713D-01 + MO Center= -5.6D-01, -3.9D-01, -9.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.262009 1 C pz 9 0.211467 1 C pz + 19 -0.195122 3 H s 20 -0.182159 3 H s + 29 -0.170743 6 C pz 43 0.154854 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.732672D-01 + MO Center= -3.8D-01, 8.5D-02, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.259285 1 C py 42 0.219842 10 C px + 8 0.206166 1 C py 23 -0.176114 5 H s + 24 -0.171490 5 H s 51 0.164168 12 H s + 52 0.159972 12 H s 21 0.154794 4 H s + 46 0.155463 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.520402D-01 + MO Center= 3.2D-01, -2.0D-01, 9.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.251441 1 C px 37 0.207404 8 H s + 7 0.195526 1 C px 27 0.195240 6 C px + 12 -0.189449 2 C px 36 0.184500 8 H s + 13 -0.160535 2 C py 28 0.160360 6 C py + 31 0.152487 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.239706D-01 + MO Center= 3.1D-01, -3.9D-02, -3.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.237221 6 C py 12 0.222553 2 C px + 32 0.185614 6 C py 39 -0.175462 9 H s + 16 0.173715 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.126104D-01 + MO Center= 2.3D-01, 5.9D-01, -1.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.382732 10 C pz 44 0.339470 10 C pz + 18 0.296905 2 C pz 14 0.251769 2 C pz + 33 -0.217651 6 C pz 39 0.195990 9 H s + 29 -0.189931 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.464409D-02 + MO Center= -8.1D-02, 5.2D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.691241 2 C pz 48 -0.590689 10 C pz + 20 0.449606 3 H s 39 0.397283 9 H s + 14 0.383580 2 C pz 44 -0.297383 10 C pz + 45 0.185190 10 C s 6 -0.180308 1 C s + 9 0.164154 1 C pz + + Vector 18 Occ=0.000000D+00 E= 6.385235D-02 + MO Center= 8.1D-01, -6.4D-01, -5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.089692 9 H s 30 1.026521 6 C s + 35 -0.552453 7 H s 33 -0.483126 6 C pz + 6 0.392905 1 C s 32 -0.311950 6 C py + 24 -0.301996 5 H s 20 -0.275050 3 H s + 45 0.248082 10 C s 15 0.246270 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.351547D-01 + MO Center= -1.1D-01, 2.0D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.339221 1 C s 22 -0.951104 4 H s + 37 -0.874657 8 H s 52 -0.721767 12 H s + 45 0.633089 10 C s 24 -0.562784 5 H s + 31 0.521925 6 C px 47 0.504158 10 C py + 50 -0.459472 11 H s 20 -0.416295 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.632388D-01 + MO Center= 5.1D-01, -7.7D-01, 3.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.117547 7 H s 24 0.923385 5 H s + 37 -0.777356 8 H s 32 0.735768 6 C py + 33 -0.713961 6 C pz 8 0.635254 1 C py + 39 -0.604723 9 H s 50 0.393346 11 H s + 52 -0.314610 12 H s 9 -0.308822 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.691522D-01 + MO Center= -7.2D-01, 3.4D-01, 2.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.000564 4 H s 50 0.872178 11 H s + 24 -0.846921 5 H s 52 -0.830172 12 H s + 7 0.795240 1 C px 46 0.740022 10 C px + 8 -0.486394 1 C py 31 0.346892 6 C px + 16 0.292865 2 C px 30 -0.272609 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.796579D-01 + MO Center= -3.0D-01, -6.3D-01, -5.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.696661 1 C s 20 -1.152633 3 H s + 30 -0.904790 6 C s 35 0.856053 7 H s + 24 -0.704185 5 H s 37 0.573453 8 H s + 45 -0.545909 10 C s 52 0.508192 12 H s + 33 -0.451190 6 C pz 22 -0.447608 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.009628D-01 + MO Center= 7.6D-01, 6.1D-01, 1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.502531 6 C s 45 -1.470152 10 C s + 37 -1.020453 8 H s 50 0.958954 11 H s + 52 0.919358 12 H s 35 -0.761912 7 H s + 15 -0.494166 2 C s 33 0.468262 6 C pz + 17 0.451296 2 C py 47 -0.422861 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.089621D-01 + MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.319645 3 H s 9 1.205238 1 C pz + 45 -0.953440 10 C s 22 -0.830081 4 H s + 24 -0.819683 5 H s 50 0.524630 11 H s + 15 0.471454 2 C s 52 0.452444 12 H s + 18 -0.410185 2 C pz 39 -0.398566 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.393614D-01 + MO Center= -1.7D-01, 3.2D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.050025 11 H s 22 -0.954176 4 H s + 32 -0.853128 6 C py 8 0.815863 1 C py + 37 0.809824 8 H s 24 0.781616 5 H s + 35 -0.735476 7 H s 46 0.717470 10 C px + 52 -0.678877 12 H s 30 -0.615186 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.563570D-01 + MO Center= -3.0D-01, -3.2D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.857058 2 C s 6 -1.228767 1 C s + 31 1.033828 6 C px 7 -1.016166 1 C px + 30 -0.860223 6 C s 45 -0.721177 10 C s + 17 -0.704021 2 C py 8 -0.683059 1 C py + 37 -0.377884 8 H s 50 0.369247 11 H s + + Vector 27 Occ=0.000000D+00 E= 3.444108D-01 + MO Center= 2.8D-01, 2.6D-01, -3.6D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.346787 2 C px 46 -1.451026 10 C px + 30 -1.443659 6 C s 52 1.167892 12 H s + 31 1.131370 6 C px 6 1.054655 1 C s + 50 -1.034250 11 H s 32 -0.970805 6 C py + 8 0.865166 1 C py 7 0.840852 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.158518D-01 + MO Center= 6.2D-02, 1.2D+00, -5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.025444 2 C py 45 -2.895483 10 C s + 47 2.691444 10 C py 15 2.210817 2 C s + 31 -0.907719 6 C px 7 0.802504 1 C px + 37 0.649294 8 H s 22 0.488937 4 H s + 6 0.462929 1 C s 30 0.428158 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.484800D-01 + MO Center= -1.0D-01, -5.5D-01, 4.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.647566 6 C px 8 0.587522 1 C py + 27 -0.477736 6 C px 7 -0.415592 1 C px + 3 0.411354 1 C px 21 -0.363571 4 H s + 43 0.336615 10 C py 4 -0.324402 1 C py + 36 -0.312957 8 H s 23 0.302726 5 H s + + + center of mass + -------------- + x = -0.02292611 y = 0.10496549 z = 0.06487859 + + moments of inertia (a.u.) + ------------------ + 194.001015723955 -11.675064177836 11.697495488103 + -11.675064177836 210.490156748986 11.772831109902 + 11.697495488103 11.772831109902 375.783829835108 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.093349 0.477023 0.477023 -1.047396 + 1 0 1 0 -0.215916 -1.300976 -1.300976 2.386037 + 1 0 0 1 0.018784 -0.877478 -0.877478 1.773739 + + 2 2 0 0 -19.142535 -73.461607 -73.461607 127.780680 + 2 1 1 0 0.535528 -3.945871 -3.945871 8.427270 + 2 1 0 1 0.315944 3.751771 3.751771 -7.187598 + 2 0 2 0 -20.232672 -67.563462 -67.563462 114.894251 + 2 0 1 1 -0.609462 3.458757 3.458757 -7.526976 + 2 0 0 2 -20.752573 -17.174602 -17.174602 13.596631 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.423439 -1.277610 0.268537 0.002484 -0.004478 -0.004858 + 2 C -0.023972 0.285837 0.230769 0.013743 -0.019893 -0.026098 + 3 H -2.874968 -2.050348 -1.609743 -0.003208 -0.001885 -0.000660 + 4 H -3.977488 -0.073122 0.853124 0.007439 -0.000477 -0.001507 + 5 H -2.274363 -2.887068 1.558488 -0.000522 -0.000772 -0.002270 + 6 C 2.332380 -1.195972 -0.040518 0.010743 -0.010138 0.037880 + 7 H 2.441618 -2.824574 1.320336 0.005409 0.000507 0.034861 + 8 H 4.060981 -0.076951 0.167577 0.004677 -0.001635 0.002870 + 9 H 1.445276 -0.789795 -2.241756 -0.057808 0.061223 -0.027503 + 10 C 0.076445 2.772308 -0.148083 0.003802 -0.006613 -0.021631 + 11 H -1.550152 3.911842 0.203323 0.010421 -0.011009 0.009813 + 12 H 1.913219 3.668677 -0.341841 0.002820 -0.004830 -0.000897 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.290001 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 417.2 + Time prior to 1st pass: 417.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.952D+05 #integrals = 8.831D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2112082841 -2.76D+02 1.72D-03 1.40D-03 417.9 + d= 0,ls=0.0,diis 2 -156.2117210644 -5.13D-04 8.81D-04 1.20D-04 418.2 + d= 0,ls=0.0,diis 3 -156.2116331368 8.79D-05 4.73D-04 8.25D-04 418.5 + d= 0,ls=0.0,diis 4 -156.2117609794 -1.28D-04 5.59D-05 6.45D-06 418.8 + d= 0,ls=0.0,diis 5 -156.2117618397 -8.60D-07 4.39D-05 2.14D-06 419.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2117622217 -3.82D-07 9.35D-06 1.03D-07 419.4 + d= 0,ls=0.0,diis 7 -156.2117622386 -1.69D-08 2.33D-06 4.73D-09 419.7 + + + Total DFT energy = -156.211762238604 + One electron energy = -446.240183869675 + Coulomb energy = 194.303108503896 + Exchange-Corr. energy = -24.523742628541 + Nuclear repulsion energy = 120.249055755716 + + Numeric. integr. density = 31.999994571447 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008671D+01 + MO Center= 3.2D-02, 1.5D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985567 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.367387D-01 + MO Center= 8.8D-02, 5.4D-02, -6.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451308 2 C s 6 0.189347 1 C s + 10 -0.174971 2 C s 30 0.173019 6 C s + 11 0.165896 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.018953D-01 + MO Center= -7.6D-01, -4.4D-01, 8.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564204 1 C s 30 -0.205880 6 C s + 1 -0.186261 1 C s 2 0.176996 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.643680D-01 + MO Center= 4.4D-01, 4.2D-01, 4.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.400064 6 C s 45 -0.401589 10 C s + 13 -0.199888 2 C py 41 -0.160764 10 C s + 40 0.156807 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.321495D-01 + MO Center= 4.2D-01, 1.2D-01, 7.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468923 2 C s 30 -0.324697 6 C s + 45 -0.293709 10 C s 6 -0.168241 1 C s + 27 -0.154827 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.744795D-01 + MO Center= -9.9D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.173184 2 C px 42 0.167125 10 C px + 3 -0.156896 1 C px 16 0.155359 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.479840D-01 + MO Center= -7.1D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.201971 2 C py 43 -0.200021 10 C py + 45 -0.193131 10 C s 4 0.191741 1 C py + 27 0.192007 6 C px 17 0.169628 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.315036D-01 + MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290706 1 C pz 9 0.225594 1 C pz + 19 -0.160036 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.810660D-01 + MO Center= -4.8D-01, 8.0D-02, 5.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.241200 10 C py 13 0.229722 2 C py + 4 -0.196038 1 C py 21 -0.169644 4 H s + 22 -0.168820 4 H s 8 -0.159315 1 C py + 17 0.152908 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.743923D-01 + MO Center= 1.1D-01, 1.2D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.234090 10 C px 4 0.177918 1 C py + 28 -0.169503 6 C py 46 0.167057 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.569281D-01 + MO Center= 1.8D-01, 5.4D-03, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.209496 1 C px 7 0.163057 1 C px + 37 0.160146 8 H s 12 -0.157205 2 C px + 52 0.156800 12 H s 28 0.155592 6 C py + 42 0.155649 10 C px 13 -0.150169 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.419442D-01 + MO Center= 5.4D-02, -6.5D-02, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.223378 2 C px 39 -0.201699 9 H s + 14 0.180360 2 C pz 27 -0.175252 6 C px + 5 -0.163197 1 C pz 16 0.163501 2 C px + 28 0.163784 6 C py 18 0.159460 2 C pz + 20 0.156707 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.658612D-01 + MO Center= 5.5D-01, 4.4D-01, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.439999 10 C pz 33 -0.391321 6 C pz + 44 0.339187 10 C pz 29 -0.275784 6 C pz + 39 0.173161 9 H s 18 0.170611 2 C pz + 32 -0.157812 6 C py 28 -0.151752 6 C py + + Vector 17 Occ=0.000000D+00 E=-1.905543D-02 + MO Center= 6.9D-01, -9.4D-02, -6.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.827691 9 H s 30 -0.539520 6 C s + 33 0.464711 6 C pz 48 0.309421 10 C pz + 29 0.285645 6 C pz 45 -0.269855 10 C s + 38 0.245065 9 H s 35 0.217201 7 H s + 44 0.207518 10 C pz 6 -0.151590 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.349423D-02 + MO Center= -2.4D-02, 2.3D-01, -4.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.793122 2 C pz 39 0.748826 9 H s + 20 0.498981 3 H s 48 -0.427887 10 C pz + 14 0.401951 2 C pz 15 -0.368565 2 C s + 44 -0.200989 10 C pz 6 -0.190725 1 C s + 9 0.180094 1 C pz 45 0.169309 10 C s + + Vector 19 Occ=0.000000D+00 E= 1.286878D-01 + MO Center= -3.4D-01, -1.6D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.440552 1 C s 24 -0.866295 5 H s + 22 -0.853827 4 H s 37 -0.685047 8 H s + 52 -0.645608 12 H s 30 0.611258 6 C s + 45 0.590398 10 C s 20 -0.483885 3 H s + 35 -0.474714 7 H s 31 0.472035 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.615637D-01 + MO Center= -3.8D-01, -7.9D-01, 5.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.078267 5 H s 22 -0.972735 4 H s + 8 0.932603 1 C py 35 0.919363 7 H s + 32 0.687277 6 C py 37 -0.653348 8 H s + 33 -0.381822 6 C pz 7 -0.263760 1 C px + 4 0.255702 1 C py 47 0.237067 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.665982D-01 + MO Center= -1.1D-01, 4.4D-01, 1.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.928762 11 H s 52 -0.845086 12 H s + 7 0.815899 1 C px 46 0.747173 10 C px + 22 0.666791 4 H s 35 0.634620 7 H s + 37 -0.550379 8 H s 24 -0.437539 5 H s + 15 -0.435172 2 C s 16 0.411263 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.784120D-01 + MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.779370 1 C s 20 -1.177726 3 H s + 30 -0.876395 6 C s 37 0.673168 8 H s + 35 0.667856 7 H s 45 -0.635152 10 C s + 24 -0.625839 5 H s 52 0.602976 12 H s + 15 -0.498725 2 C s 22 -0.498029 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.026648D-01 + MO Center= 2.7D-01, -3.9D-01, 8.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.642036 6 C s 20 -0.944462 3 H s + 37 -0.910553 8 H s 35 -0.887354 7 H s + 9 -0.828015 1 C pz 15 -0.739417 2 C s + 45 -0.735997 10 C s 50 0.554343 11 H s + 24 0.537915 5 H s 52 0.480662 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.074661D-01 + MO Center= -5.7D-01, 5.6D-01, -4.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.636290 10 C s 20 -0.975331 3 H s + 50 -0.963904 11 H s 9 -0.905373 1 C pz + 52 -0.884517 12 H s 22 0.736119 4 H s + 24 0.557481 5 H s 30 -0.508097 6 C s + 37 0.378970 8 H s 18 0.362331 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.462573D-01 + MO Center= -2.2D-01, -2.8D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.690716 2 C s 6 -1.150371 1 C s + 31 0.910679 6 C px 7 -0.896453 1 C px + 45 -0.864846 10 C s 8 -0.744912 1 C py + 30 -0.669613 6 C s 35 0.593314 7 H s + 37 -0.566685 8 H s 16 -0.436637 2 C px + + Vector 26 Occ=0.000000D+00 E= 2.481533D-01 + MO Center= 1.7D-01, 4.5D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.127082 11 H s 46 0.914173 10 C px + 52 -0.901914 12 H s 32 -0.874870 6 C py + 37 0.870423 8 H s 35 -0.790303 7 H s + 24 0.770670 5 H s 22 -0.693362 4 H s + 15 0.661510 2 C s 30 -0.564262 6 C s + + Vector 27 Occ=0.000000D+00 E= 3.534540D-01 + MO Center= 3.8D-01, 1.5D-01, 5.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.357213 2 C px 30 -1.442980 6 C s + 15 1.333124 2 C s 46 -1.294799 10 C px + 32 -1.238882 6 C py 31 1.068235 6 C px + 52 0.968747 12 H s 50 -0.958558 11 H s + 6 0.946661 1 C s 7 0.862799 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.070385D-01 + MO Center= 1.6D-01, 9.1D-01, -6.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.816711 2 C py 47 2.355520 10 C py + 45 -2.337341 10 C s 15 1.399398 2 C s + 31 -1.276251 6 C px 30 0.786863 6 C s + 37 0.786028 8 H s 7 0.689073 1 C px + 52 -0.548658 12 H s 8 -0.528713 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.473553D-01 + MO Center= -2.4D-01, -3.8D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.576726 1 C py 31 0.520105 6 C px + 7 -0.463121 1 C px 27 -0.444341 6 C px + 43 0.390490 10 C py 3 0.382375 1 C px + 21 -0.382014 4 H s 47 -0.377278 10 C py + 4 -0.362682 1 C py 23 0.314627 5 H s + + + center of mass + -------------- + x = -0.01326910 y = 0.10580544 z = 0.04572876 + + moments of inertia (a.u.) + ------------------ + 195.936781906696 -11.532340725929 4.999442847822 + -11.532340725929 214.012602939713 21.850934009732 + 4.999442847822 21.850934009732 378.628245442911 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.251336 0.376844 0.376844 -1.005024 + 1 0 1 0 -0.258767 -1.493703 -1.493703 2.728640 + 1 0 0 1 -0.013380 -0.627499 -0.627499 1.241618 + + 2 2 0 0 -19.500605 -73.960858 -73.960858 128.421112 + 2 1 1 0 0.880851 -3.985739 -3.985739 8.852329 + 2 1 0 1 0.102020 1.697658 1.697658 -3.293297 + 2 0 2 0 -20.888845 -67.956751 -67.956751 115.024656 + 2 0 1 1 -0.447426 6.545303 6.545303 -13.538032 + 2 0 0 2 -20.602633 -17.563181 -17.563181 14.523728 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.427271 -1.280878 0.266152 0.001537 -0.002418 -0.000928 + 2 C 0.028023 0.223758 0.093499 0.011187 -0.020491 -0.003767 + 3 H -2.959766 -1.969168 -1.611237 0.000942 0.001013 -0.000310 + 4 H -3.942907 -0.074249 0.958815 0.002709 -0.001363 -0.001247 + 5 H -2.250170 -2.927473 1.502866 -0.002072 -0.001207 -0.001702 + 6 C 2.384084 -1.198942 0.156566 -0.002691 0.000851 0.024331 + 7 H 2.443600 -2.867089 1.383260 0.002772 0.005767 0.020649 + 8 H 4.075930 -0.046537 0.215760 -0.001079 -0.000492 -0.000110 + 9 H 0.998079 -0.182885 -2.329546 -0.029340 0.038851 -0.029010 + 10 C 0.060348 2.790534 -0.295768 0.003629 -0.006887 -0.018798 + 11 H -1.541863 3.908589 0.210425 0.011036 -0.007674 0.011270 + 12 H 1.900962 3.680622 -0.411416 0.001369 -0.005951 -0.000378 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 5 energy= -156.211762 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 420.5 + Time prior to 1st pass: 420.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.845D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1530718 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2108276963 -2.76D+02 1.70D-03 1.38D-03 421.3 + d= 0,ls=0.0,diis 2 -156.2113341094 -5.06D-04 8.40D-04 9.98D-05 421.6 + d= 0,ls=0.0,diis 3 -156.2112603689 7.37D-05 4.40D-04 7.12D-04 421.9 + d= 0,ls=0.0,diis 4 -156.2113705609 -1.10D-04 5.61D-05 6.97D-06 422.2 + d= 0,ls=0.0,diis 5 -156.2113714204 -8.59D-07 4.67D-05 2.41D-06 422.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2113718585 -4.38D-07 9.37D-06 9.38D-08 422.8 + d= 0,ls=0.0,diis 7 -156.2113718745 -1.59D-08 2.15D-06 4.37D-09 423.1 + + + Total DFT energy = -156.211371874479 + One electron energy = -446.229267762669 + Coulomb energy = 194.297351383809 + Exchange-Corr. energy = -24.523637132460 + Nuclear repulsion energy = 120.244181636842 + + Numeric. integr. density = 31.999992271409 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008687D+01 + MO Center= 1.3D+00, -6.2D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985567 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.368242D-01 + MO Center= 5.8D-02, 1.0D-01, -7.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451920 2 C s 6 0.189422 1 C s + 10 -0.175038 2 C s 45 0.172245 10 C s + 11 0.165916 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.019250D-01 + MO Center= -8.1D-01, -3.6D-01, 6.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564197 1 C s 45 -0.204748 10 C s + 1 -0.186286 1 C s 2 0.177032 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.643033D-01 + MO Center= 5.3D-01, 2.7D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.401364 6 C s 45 -0.400191 10 C s + 13 -0.175203 2 C py 26 0.160595 6 C s + 25 -0.156657 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.322402D-01 + MO Center= 2.7D-01, 3.9D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468896 2 C s 45 -0.325081 10 C s + 30 -0.294064 6 C s 43 -0.178738 10 C py + 6 -0.168076 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.745177D-01 + MO Center= -1.8D-01, 2.9D-02, -4.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.183799 1 C px 42 -0.156139 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.479871D-01 + MO Center= 4.3D-02, -3.7D-02, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216152 1 C py 27 0.205058 6 C px + 30 0.192942 6 C s 13 0.155963 2 C py + 42 -0.153591 10 C px 8 0.152627 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.315595D-01 + MO Center= -6.1D-01, -3.5D-01, 4.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.271538 1 C pz 9 0.211428 1 C pz + 28 0.167617 6 C py 19 -0.159839 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.809392D-01 + MO Center= -2.3D-01, -3.7D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.177328 6 C py 5 0.174337 1 C pz + 27 0.172704 6 C px 23 0.170898 5 H s + 24 0.169982 5 H s 43 -0.164692 10 C py + 12 -0.160719 2 C px 13 0.152671 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.743672D-01 + MO Center= 1.1D-01, 1.6D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.231022 10 C px 4 0.201910 1 C py + 28 -0.196042 6 C py 46 0.170207 10 C px + 8 0.162339 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.570232D-01 + MO Center= 4.3D-02, 2.4D-01, 1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.225798 1 C px 12 -0.223656 2 C px + 42 0.193851 10 C px 7 0.178335 1 C px + 27 0.174358 6 C px 52 0.159035 12 H s + 37 0.156714 8 H s 46 0.154984 10 C px + 16 -0.151153 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.422055D-01 + MO Center= -5.5D-02, 1.1D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.240538 2 C py 43 -0.203089 10 C py + 39 -0.201234 9 H s 17 0.180218 2 C py + 20 0.157071 3 H s 29 0.153438 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.654857D-01 + MO Center= 6.3D-01, 2.9D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.416450 10 C pz 33 0.409780 6 C pz + 29 0.309034 6 C pz 44 -0.308238 10 C pz + 18 0.184935 2 C pz 32 0.177397 6 C py + 39 0.171443 9 H s 28 0.157123 6 C py + + Vector 17 Occ=0.000000D+00 E=-1.951653D-02 + MO Center= 3.2D-01, 5.5D-01, -7.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.824732 9 H s 45 -0.536891 10 C s + 48 0.470061 10 C pz 33 0.303662 6 C pz + 44 0.284661 10 C pz 30 -0.270500 6 C s + 38 0.245061 9 H s 50 0.215480 11 H s + 29 0.213554 6 C pz 6 -0.151208 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.354612D-02 + MO Center= 2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.799224 2 C pz 39 0.753415 9 H s + 20 0.499401 3 H s 33 -0.403377 6 C pz + 14 0.399759 2 C pz 15 -0.372538 2 C s + 6 -0.191529 1 C s 9 0.184285 1 C pz + 29 -0.179680 6 C pz 30 0.167624 6 C s + + Vector 19 Occ=0.000000D+00 E= 1.286666D-01 + MO Center= -3.9D-01, -8.3D-02, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.440841 1 C s 22 -0.862526 4 H s + 24 -0.858628 5 H s 52 -0.684012 12 H s + 37 -0.644669 8 H s 45 0.611019 10 C s + 30 0.590557 6 C s 47 0.500289 10 C py + 20 -0.483961 3 H s 50 -0.475127 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.616473D-01 + MO Center= -9.8D-01, 2.3D-01, 3.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.089506 4 H s 24 -0.969713 5 H s + 50 0.909480 11 H s 8 -0.712270 1 C py + 7 0.698831 1 C px 46 0.695946 10 C px + 52 -0.654358 12 H s 47 -0.311141 10 C py + 48 -0.203400 10 C pz 3 0.197729 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.665635D-01 + MO Center= 2.5D-01, -1.7D-01, 2.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.932203 7 H s 37 -0.839713 8 H s + 8 0.741869 1 C py 24 0.655054 5 H s + 32 0.640999 6 C py 50 0.643272 11 H s + 52 -0.550600 12 H s 46 0.494891 10 C px + 15 -0.443367 2 C s 22 -0.439264 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.783795D-01 + MO Center= -5.2D-01, -4.1D-02, -2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777176 1 C s 20 -1.179083 3 H s + 45 -0.872731 10 C s 50 0.670770 11 H s + 52 0.670804 12 H s 30 -0.635598 6 C s + 22 -0.611425 4 H s 37 0.612522 8 H s + 24 -0.512061 5 H s 15 -0.498575 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.028505D-01 + MO Center= -2.6D-01, 5.0D-01, -7.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.640630 10 C s 20 -0.948223 3 H s + 52 -0.909972 12 H s 50 -0.888075 11 H s + 9 -0.845022 1 C pz 15 -0.735492 2 C s + 30 -0.730726 6 C s 35 0.550068 7 H s + 22 0.540864 4 H s 37 0.480344 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.073099D-01 + MO Center= 1.7D-01, -6.8D-01, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.640519 6 C s 20 -0.971656 3 H s + 35 -0.965167 7 H s 9 -0.917471 1 C pz + 37 -0.886092 8 H s 24 0.734211 5 H s + 22 0.555783 4 H s 45 -0.513624 10 C s + 52 0.379960 12 H s 16 -0.346495 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.462379D-01 + MO Center= -4.3D-01, 3.3D-02, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.721020 2 C s 6 -1.151803 1 C s + 7 -1.048320 1 C px 30 -0.870639 6 C s + 45 -0.700575 10 C s 47 0.655337 10 C py + 16 -0.613224 2 C px 46 0.604034 10 C px + 50 0.557195 11 H s 52 -0.521374 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.481925D-01 + MO Center= 3.9D-01, 1.1D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.111259 7 H s 37 -0.907646 8 H s + 52 0.900729 12 H s 50 -0.818081 11 H s + 46 -0.809003 10 C px 22 0.768160 4 H s + 32 0.769874 6 C py 8 -0.712947 1 C py + 24 -0.708226 5 H s 45 -0.531058 10 C s + + Vector 27 Occ=0.000000D+00 E= 3.534681D-01 + MO Center= 2.7D-01, 3.4D-01, 2.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.755579 2 C py 16 1.601627 2 C px + 47 1.539824 10 C py 45 -1.443622 10 C s + 32 -1.421757 6 C py 15 1.336160 2 C s + 7 1.131370 1 C px 37 0.967834 8 H s + 35 -0.957445 7 H s 6 0.945095 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.069334D-01 + MO Center= 8.2D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.329282 6 C s 31 2.222125 6 C px + 16 2.195601 2 C px 17 -1.832458 2 C py + 15 1.388355 2 C s 47 -0.998102 10 C py + 32 -0.867931 6 C py 8 0.841015 1 C py + 46 -0.794818 10 C px 45 0.790721 10 C s + + Vector 29 Occ=0.000000D+00 E= 6.473521D-01 + MO Center= -4.9D-01, 5.1D-02, -1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.644598 1 C py 4 -0.482957 1 C py + 46 -0.464992 10 C px 31 0.406259 6 C px + 27 -0.390639 6 C px 23 0.383311 5 H s + 42 0.364928 10 C px 47 -0.332667 10 C py + 43 0.317005 10 C py 21 -0.312770 4 H s + + + center of mass + -------------- + x = -0.00201356 y = 0.08646119 z = 0.04653949 + + moments of inertia (a.u.) + ------------------ + 196.940301155153 -13.371175581273 -2.367709687120 + -13.371175581273 217.614000123881 34.660268519467 + -2.367709687120 34.660268519467 374.128073649742 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.345112 0.268805 0.268805 -0.882722 + 1 0 1 0 -0.101475 -1.307949 -1.307949 2.514423 + 1 0 0 1 -0.041648 -0.620619 -0.620619 1.199589 + + 2 2 0 0 -19.628092 -73.639848 -73.639848 127.651605 + 2 1 1 0 0.855532 -4.590694 -4.590694 10.036921 + 2 1 0 1 -0.427281 -0.643313 -0.643313 0.859346 + 2 0 2 0 -20.441356 -66.814291 -66.814291 113.187227 + 2 0 1 1 0.382709 10.618113 10.618113 -20.853518 + 2 0 0 2 -20.900191 -19.004864 -19.004864 17.109536 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.427205 -1.280932 0.266098 -0.001149 0.002158 -0.001694 + 2 C 0.111984 0.080137 0.114232 -0.011237 0.017815 -0.010019 + 3 H -3.011410 -1.884039 -1.625135 0.001407 0.000263 -0.000192 + 4 H -3.921014 -0.066610 1.018451 -0.001815 -0.001644 -0.001631 + 5 H -2.257547 -2.956411 1.448083 0.000334 0.002590 -0.001914 + 6 C 2.374852 -1.165536 0.388337 -0.001350 0.001491 -0.020037 + 7 H 2.451209 -2.911581 1.397936 -0.002603 0.015749 0.007206 + 8 H 4.072985 -0.032734 0.226284 -0.004365 0.003762 -0.002111 + 9 H 0.612783 0.470902 -2.445943 0.022497 -0.049444 -0.013737 + 10 C 0.070847 2.754896 -0.533468 -0.004117 0.003185 0.023524 + 11 H -1.504993 3.878026 0.203714 0.003301 0.004837 0.020633 + 12 H 1.892394 3.685486 -0.434993 -0.000904 -0.000762 -0.000027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.211372 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 423.7 + Time prior to 1st pass: 423.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.870D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 32.000039623994 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2886575277 -2.77D+02 1.53D-03 3.09D-03 424.5 + Grid integrated density: 32.000039380862 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2892849917 -6.27D-04 7.20D-04 5.45D-04 424.8 + Grid integrated density: 32.000039380941 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2892945381 -9.55D-06 3.50D-04 5.01D-04 425.1 + Grid integrated density: 32.000039384234 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2893596021 -6.51D-05 7.27D-05 2.10D-05 425.4 + Grid integrated density: 32.000039380080 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2893621571 -2.55D-06 2.49D-05 1.08D-06 425.8 + Grid integrated density: 32.000039379250 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2893623186 -1.61D-07 5.69D-06 6.60D-08 426.1 + Grid integrated density: 32.000039379941 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2893623280 -9.45D-09 2.37D-06 4.18D-09 426.4 + + + Total DFT energy = -156.289362328011 + One electron energy = -447.355426832486 + Coulomb energy = 194.909177330895 + Exchange-Corr. energy = -24.563857027209 + Nuclear repulsion energy = 120.720744200788 + + Numeric. integr. density = 32.000039379941 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008775D+01 + MO Center= 1.2D+00, -5.9D-01, 2.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985462 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.261605D-01 + MO Center= 5.3D-02, 1.4D-01, -3.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.382301 2 C s 45 0.238288 10 C s + 6 0.191248 1 C s 10 -0.167408 2 C s + 11 0.165352 2 C s 30 0.158122 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.975254D-01 + MO Center= -8.0D-01, -2.7D-01, 5.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562474 1 C s 45 -0.279366 10 C s + 1 -0.184019 1 C s 2 0.174114 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.716710D-01 + MO Center= 5.6D-01, 1.7D-01, 7.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415874 6 C s 45 -0.400930 10 C s + 26 0.169699 6 C s 25 -0.163736 6 C s + 13 -0.150217 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.213609D-01 + MO Center= 2.4D-01, 3.1D-01, 4.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468795 2 C s 45 -0.276695 10 C s + 30 -0.266735 6 C s 43 -0.195108 10 C py + 6 -0.180312 1 C s 27 -0.150676 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.692928D-01 + MO Center= -1.1D-01, 2.5D-01, -8.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.157096 1 C px 43 0.151469 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.466568D-01 + MO Center= 1.4D-01, -4.5D-02, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.214317 1 C py 27 0.200805 6 C px + 30 0.186868 6 C s 42 -0.186175 10 C px + 12 -0.185060 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.298021D-01 + MO Center= -2.2D-01, -2.8D-01, 7.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222595 6 C py 5 0.186223 1 C pz + 21 0.157891 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.910143D-01 + MO Center= -6.4D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.288300 1 C pz 9 0.231976 1 C pz + 19 -0.194884 3 H s 20 -0.181985 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.732660D-01 + MO Center= -1.8D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.211999 1 C py 27 -0.194209 6 C px + 3 -0.182317 1 C px 21 0.174951 4 H s + 8 0.173221 1 C py 22 0.170257 4 H s + 36 -0.164264 8 H s 37 -0.160008 8 H s + 23 -0.155293 5 H s 42 0.152268 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.521449D-01 + MO Center= -6.2D-02, 4.6D-01, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.239216 2 C px 42 -0.233445 10 C px + 3 -0.214637 1 C px 52 -0.207069 12 H s + 46 -0.185998 10 C px 51 -0.184247 12 H s + 7 -0.168308 1 C px 4 -0.156675 1 C py + 27 -0.154636 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.241165D-01 + MO Center= 8.5D-02, 3.5D-01, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280298 2 C py 17 0.210436 2 C py + 44 0.209026 10 C pz 43 -0.195452 10 C py + 48 0.179227 10 C pz 39 -0.175741 9 H s + 29 0.153072 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.122799D-01 + MO Center= 6.0D-01, -3.5D-02, -3.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.356350 6 C pz 18 0.316663 2 C pz + 29 0.313485 6 C pz 14 0.268682 2 C pz + 48 -0.234163 10 C pz 44 -0.212145 10 C pz + 39 0.196446 9 H s 32 0.163326 6 C py + 28 0.150615 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.459561D-02 + MO Center= 3.7D-01, -2.6D-01, 2.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.675613 2 C pz 33 -0.559323 6 C pz + 20 0.449023 3 H s 39 0.398400 9 H s + 14 0.374275 2 C pz 29 -0.274999 6 C pz + 32 -0.217054 6 C py 30 0.184793 6 C s + 6 -0.180710 1 C s 9 0.173177 1 C pz + + Vector 18 Occ=0.000000D+00 E= 6.319398D-02 + MO Center= -9.3D-02, 9.1D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.089365 9 H s 45 -1.022230 10 C s + 50 0.548044 11 H s 48 0.542152 10 C pz + 6 -0.389281 1 C s 22 0.300564 4 H s + 20 0.272538 3 H s 30 -0.246386 6 C s + 15 -0.244915 2 C s 44 0.235667 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.350684D-01 + MO Center= 5.2D-02, -8.9D-02, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.339620 1 C s 24 -0.953669 5 H s + 52 -0.872862 12 H s 37 -0.720451 8 H s + 30 0.633743 6 C s 22 -0.561345 4 H s + 31 0.502420 6 C px 35 -0.460736 7 H s + 47 0.429084 10 C py 20 -0.417838 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.631800D-01 + MO Center= -4.6D-01, 9.4D-01, -8.9D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.119788 11 H s 22 0.907038 4 H s + 46 0.852589 10 C px 52 -0.784026 12 H s + 7 0.646297 1 C px 39 -0.596235 9 H s + 48 -0.526827 10 C pz 35 0.405534 7 H s + 37 -0.330478 8 H s 47 -0.313467 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.692085D-01 + MO Center= -1.8D-01, -6.3D-01, 4.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.995755 5 H s 8 0.948662 1 C py + 22 -0.875154 4 H s 35 0.869616 7 H s + 37 -0.817920 8 H s 32 0.673345 6 C py + 47 0.342332 10 C py 33 -0.283866 6 C pz + 45 -0.284398 10 C s 4 0.260282 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.795843D-01 + MO Center= -7.1D-01, 9.2D-02, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.692719 1 C s 20 -1.153070 3 H s + 45 -0.901230 10 C s 50 0.858768 11 H s + 22 -0.692960 4 H s 52 0.574015 12 H s + 30 -0.543599 6 C s 37 0.520394 8 H s + 47 -0.468378 10 C py 24 -0.460912 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.009970D-01 + MO Center= 8.6D-01, 4.7D-01, 1.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.499555 10 C s 30 1.483401 6 C s + 52 1.019560 12 H s 35 -0.964931 7 H s + 37 -0.928528 8 H s 50 0.755418 11 H s + 15 0.486906 2 C s 48 -0.457764 10 C pz + 17 0.429142 2 C py 20 0.365146 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.088451D-01 + MO Center= -9.5D-01, -6.8D-01, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.324934 3 H s 9 1.228728 1 C pz + 30 -0.934628 6 C s 24 -0.830638 5 H s + 22 -0.821339 4 H s 35 0.512719 7 H s + 15 0.473181 2 C s 37 0.436914 8 H s + 39 -0.401365 9 H s 18 -0.388486 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.393377D-01 + MO Center= 1.1D-01, -1.6D-01, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.056885 7 H s 24 -0.951037 5 H s + 52 0.807590 12 H s 22 0.782181 4 H s + 46 -0.781057 10 C px 50 -0.731150 11 H s + 8 -0.703379 1 C py 37 -0.674228 8 H s + 32 0.634781 6 C py 45 -0.622504 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.562633D-01 + MO Center= -4.9D-01, -1.0D-02, 5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.856489 2 C s 6 -1.232375 1 C s + 7 -1.072923 1 C px 47 0.935290 10 C py + 45 -0.856979 10 C s 16 -0.743248 2 C px + 30 -0.718967 6 C s 8 -0.588606 1 C py + 31 0.419718 6 C px 46 0.393193 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.444165D-01 + MO Center= 3.2D-01, 1.9D-01, 3.7D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.870620 2 C py 45 -1.443543 10 C s + 47 1.419409 10 C py 32 -1.387704 6 C py + 16 1.351276 2 C px 7 1.165137 1 C px + 37 1.168679 8 H s 6 1.054693 1 C s + 35 -1.033746 7 H s 15 0.725626 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.158516D-01 + MO Center= 9.9D-01, -4.3D-01, 2.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.893595 6 C s 16 -2.629640 2 C px + 31 -2.461395 6 C px 15 -2.209194 2 C s + 17 1.478888 2 C py 32 1.152027 6 C py + 8 -0.871524 1 C py 46 0.772209 10 C px + 52 -0.648243 12 H s 47 0.577173 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.484265D-01 + MO Center= -5.7D-01, 2.5D-01, -9.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.600920 1 C py 4 -0.485910 1 C py + 47 -0.483820 10 C py 46 -0.459092 10 C px + 42 0.415573 10 C px 23 0.364433 5 H s + 27 -0.331130 6 C px 43 0.322893 10 C py + 51 0.312564 12 H s 21 -0.300623 4 H s + + + center of mass + -------------- + x = -0.01120734 y = 0.08000797 z = 0.06113758 + + moments of inertia (a.u.) + ------------------ + 195.186981936523 -15.609710733848 -6.833494127215 + -15.609710733848 220.731142412706 43.720665886685 + -6.833494127215 43.720665886685 364.361596333099 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.234406 0.533109 0.533109 -1.300624 + 1 0 1 0 0.024169 -1.317835 -1.317835 2.659839 + 1 0 0 1 -0.021882 -0.746078 -0.746078 1.470273 + + 2 2 0 0 -19.368435 -72.760329 -72.760329 126.152224 + 2 1 1 0 0.545201 -5.350758 -5.350758 11.246718 + 2 1 0 1 -0.316481 -1.942482 -1.942482 3.568484 + 2 0 2 0 -19.611948 -64.729550 -64.729550 109.847151 + 2 0 1 1 0.356782 13.400264 13.400264 -26.443746 + 2 0 0 2 -21.111663 -20.705077 -20.705077 20.298490 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.424329 -1.280174 0.267543 -0.001864 0.002935 -0.006159 + 2 C 0.118018 0.038445 0.264828 -0.006270 0.014291 -0.032187 + 3 H -3.041600 -1.777832 -1.656143 -0.003138 -0.002045 -0.000646 + 4 H -3.906995 -0.091995 1.083854 -0.000547 -0.000655 -0.002286 + 5 H -2.259929 -3.013006 1.352919 0.003515 0.006146 -0.002657 + 6 C 2.344224 -1.110025 0.516185 -0.000519 0.000712 -0.022917 + 7 H 2.449456 -2.925757 1.387778 -0.005552 0.016452 0.005065 + 8 H 4.057855 -0.004484 0.279050 -0.002572 0.004374 -0.002549 + 9 H 0.305920 1.145732 -2.589427 0.027245 -0.084497 -0.002173 + 10 C 0.076733 2.654927 -0.721705 -0.008837 0.023546 0.032223 + 11 H -1.459613 3.838352 0.147024 -0.002045 0.013251 0.032583 + 12 H 1.866410 3.669794 -0.495881 0.000583 0.005492 0.001703 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.289362 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 427.1 + Time prior to 1st pass: 427.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.935D+05 #integrals = 8.854D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 31.999961503840 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3454340891 -2.77D+02 1.09D-03 2.22D-03 427.8 + Grid integrated density: 31.999961622981 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3458392620 -4.05D-04 3.81D-04 1.65D-04 428.1 + Grid integrated density: 31.999961618351 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3458393161 -5.41D-08 1.99D-04 1.81D-04 428.4 + Grid integrated density: 31.999961618131 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3458619691 -2.27D-05 3.91D-05 6.24D-06 428.7 + Grid integrated density: 31.999961618363 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3458627249 -7.56D-07 1.04D-05 3.66D-07 429.0 + Grid integrated density: 31.999961619183 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3458627763 -5.14D-08 2.04D-06 7.14D-09 429.3 + Grid integrated density: 31.999961618886 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3458627773 -1.01D-09 9.92D-07 8.88D-10 429.6 + + + Total DFT energy = -156.345862777313 + One electron energy = -447.241816158130 + Coulomb energy = 194.897853054947 + Exchange-Corr. energy = -24.608843587641 + Nuclear repulsion energy = 120.606943913510 + + Numeric. integr. density = 31.999961618886 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009364D+01 + MO Center= 1.2D+00, -5.6D-01, 3.2D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985327 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.150795D-01 + MO Center= 3.6D-02, 1.2D-01, -6.3D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.344136 2 C s 45 0.255162 10 C s + 6 0.210406 1 C s 30 0.181189 6 C s + 11 0.168222 2 C s 10 -0.163584 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.939672D-01 + MO Center= -7.6D-01, -1.2D-01, -4.8D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.543384 1 C s 45 -0.348408 10 C s + 1 -0.177170 1 C s 2 0.167357 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.769189D-01 + MO Center= 5.0D-01, 1.3D-01, 5.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415632 6 C s 45 -0.385242 10 C s + 26 0.172393 6 C s 25 -0.165011 6 C s + 12 0.151390 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.163042D-01 + MO Center= 3.0D-01, 2.2D-02, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475080 2 C s 30 -0.269886 6 C s + 45 -0.226692 10 C s 6 -0.187028 1 C s + 27 -0.182630 6 C px 43 -0.165497 10 C py + 3 0.151498 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.589004D-01 + MO Center= -5.8D-02, 4.2D-01, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.189582 10 C py 49 0.162490 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451782D-01 + MO Center= 2.3D-01, -6.8D-02, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.214339 2 C px 4 -0.194077 1 C py + 42 0.193385 10 C px 27 -0.177335 6 C px + 28 0.160874 6 C py 30 -0.161237 6 C s + 16 0.155547 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.390743D-01 + MO Center= -7.7D-02, 2.4D-02, -2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.204587 10 C pz 28 0.196523 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.930438D-01 + MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.325556 1 C pz 9 0.259287 1 C pz + 19 -0.216180 3 H s 20 -0.201161 3 H s + 44 -0.159620 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721647D-01 + MO Center= -3.3D-01, -4.1D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.212906 1 C py 27 0.211583 6 C px + 3 0.205280 1 C px 23 0.177821 5 H s + 8 -0.174447 1 C py 21 -0.166563 4 H s + 22 -0.164679 4 H s 24 0.162536 5 H s + 7 0.158424 1 C px 36 0.156518 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.518723D-01 + MO Center= -5.7D-02, 7.2D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273572 10 C px 12 -0.240734 2 C px + 46 0.225127 10 C px 52 0.216154 12 H s + 51 0.201212 12 H s 3 0.195649 1 C px + 7 0.152292 1 C px 27 0.152583 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.262680D-01 + MO Center= 2.1D-01, 2.1D-01, -1.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.293728 2 C py 43 -0.227090 10 C py + 17 0.211400 2 C py 44 0.194414 10 C pz + 35 0.173951 7 H s 28 -0.170085 6 C py + 47 -0.170694 10 C py 48 0.158541 10 C pz + 34 0.152183 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.349430D-01 + MO Center= 5.6D-01, -2.0D-01, 1.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.354003 6 C pz 29 0.325217 6 C pz + 18 0.321964 2 C pz 14 0.301204 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.791685D-02 + MO Center= 4.1D-01, -2.5D-01, 1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.618837 2 C pz 33 -0.592402 6 C pz + 20 0.412265 3 H s 14 0.363041 2 C pz + 39 0.310859 9 H s 29 -0.302543 6 C pz + 32 -0.226956 6 C py 17 0.167172 2 C py + 9 0.161185 1 C pz 22 -0.160435 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.097398D-01 + MO Center= -4.3D-01, 6.0D-01, -3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.268992 10 C s 6 1.037017 1 C s + 39 -0.868640 9 H s 50 -0.737153 11 H s + 22 -0.655613 4 H s 20 -0.572278 3 H s + 30 0.506011 6 C s 52 -0.448368 12 H s + 37 -0.426643 8 H s 24 -0.415647 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.466476D-01 + MO Center= 1.8D-01, 3.2D-01, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.944037 5 H s 52 0.929628 12 H s + 46 -0.757368 10 C px 37 0.643320 8 H s + 6 -0.638494 1 C s 39 -0.629418 9 H s + 50 -0.549031 11 H s 30 -0.526505 6 C s + 31 -0.474249 6 C px 8 0.455500 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.695070D-01 + MO Center= 4.4D-01, -4.2D-01, 3.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.028661 7 H s 37 -0.884791 8 H s + 24 0.841903 5 H s 32 0.745362 6 C py + 8 0.698452 1 C py 52 -0.517228 12 H s + 50 0.439999 11 H s 46 0.385702 10 C px + 33 -0.327501 6 C pz 48 -0.325766 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.790046D-01 + MO Center= -1.0D+00, 3.6D-01, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.499276 1 C s 22 -1.377627 4 H s + 45 -1.184565 10 C s 39 0.966875 9 H s + 52 0.693162 12 H s 20 -0.558723 3 H s + 7 -0.516610 1 C px 48 0.467105 10 C pz + 8 0.389910 1 C py 46 -0.315301 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.832659D-01 + MO Center= -4.7D-01, 1.4D-01, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.119782 1 C s 20 -1.068860 3 H s + 50 1.059184 11 H s 30 -0.747658 6 C s + 48 -0.631309 10 C pz 37 0.627630 8 H s + 24 -0.576947 5 H s 39 -0.569854 9 H s + 47 -0.572010 10 C py 9 -0.540997 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.016873D-01 + MO Center= 7.9D-01, 1.3D-01, 2.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.653304 6 C s 45 -1.169727 10 C s + 35 -1.016563 7 H s 37 -0.950219 8 H s + 52 0.883398 12 H s 50 0.620619 11 H s + 48 -0.472084 10 C pz 6 -0.454955 1 C s + 22 0.438609 4 H s 17 0.422362 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.110277D-01 + MO Center= -1.1D+00, 5.3D-02, -3.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.266299 3 H s 9 1.106139 1 C pz + 39 -0.814035 9 H s 50 0.805583 11 H s + 22 -0.776773 4 H s 48 -0.689640 10 C pz + 24 -0.574712 5 H s 45 -0.507140 10 C s + 15 0.500792 2 C s 52 0.388333 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.357119D-01 + MO Center= 3.5D-02, -1.8D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.074518 5 H s 35 -0.952671 7 H s + 52 -0.859588 12 H s 46 0.785528 10 C px + 8 0.731308 1 C py 22 -0.722164 4 H s + 45 0.718287 10 C s 50 0.678935 11 H s + 37 0.610550 8 H s 7 -0.563618 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.601857D-01 + MO Center= -4.2D-01, 7.9D-02, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.866966 2 C s 6 -1.140263 1 C s + 47 1.057465 10 C py 45 -1.044721 10 C s + 7 -1.036086 1 C px 30 -0.720260 6 C s + 16 -0.681273 2 C px 8 -0.562942 1 C py + 39 0.378706 9 H s 52 -0.371282 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.421456D-01 + MO Center= 2.6D-01, 9.4D-02, 2.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.877890 2 C py 32 -1.368900 6 C py + 45 -1.333416 10 C s 16 1.314136 2 C px + 47 1.263561 10 C py 7 1.220984 1 C px + 37 1.192301 8 H s 6 1.126100 1 C s + 35 -1.084539 7 H s 18 -0.533600 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.253816D-01 + MO Center= 1.0D+00, -4.4D-01, 2.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.971893 6 C s 16 2.712850 2 C px + 31 2.537366 6 C px 15 2.353103 2 C s + 17 -1.395241 2 C py 32 -1.208384 6 C py + 8 0.897599 1 C py 46 -0.766573 10 C px + 52 0.627887 12 H s 24 0.544344 5 H s + + Vector 29 Occ=0.000000D+00 E= 6.498718D-01 + MO Center= -5.9D-01, 3.2D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625974 1 C py 46 -0.513528 10 C px + 47 -0.503297 10 C py 4 -0.497028 1 C py + 42 0.442441 10 C px 15 -0.362036 2 C s + 23 0.359614 5 H s 51 0.342993 12 H s + 27 -0.298996 6 C px 43 0.299927 10 C py + + + center of mass + -------------- + x = -0.02295353 y = 0.09341460 z = 0.05879797 + + moments of inertia (a.u.) + ------------------ + 199.570351706993 -15.998103530854 -10.906169051622 + -15.998103530854 222.763937230560 50.066638903300 + -10.906169051622 50.066638903300 362.773989553775 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.179282 0.809150 0.809150 -1.797583 + 1 0 1 0 0.038698 -1.638235 -1.638235 3.315169 + 1 0 0 1 -0.072520 -0.687587 -0.687587 1.302654 + + 2 2 0 0 -19.187757 -72.059338 -72.059338 124.930918 + 2 1 1 0 0.414335 -5.429345 -5.429345 11.273025 + 2 1 0 1 -0.146304 -3.156499 -3.156499 6.166694 + 2 0 2 0 -19.410612 -65.208399 -65.208399 111.006186 + 2 0 1 1 -0.031405 15.397108 15.397108 -30.825621 + 2 0 0 2 -20.755455 -21.769760 -21.769760 22.784064 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.409298 -1.297423 0.268829 -0.001150 0.002218 -0.005227 + 2 C 0.117170 0.039759 0.265277 -0.002709 0.004510 -0.012340 + 3 H -3.107099 -1.655764 -1.661772 -0.003924 -0.002205 -0.000992 + 4 H -3.851306 -0.162512 1.221318 0.000833 -0.000288 -0.002339 + 5 H -2.220309 -3.105685 1.223671 0.003020 0.005397 -0.002342 + 6 C 2.334917 -1.067169 0.611933 -0.002634 0.002169 -0.015621 + 7 H 2.445645 -2.935898 1.387826 -0.005129 0.011675 0.002824 + 8 H 4.060995 0.014335 0.371810 -0.002193 0.003194 -0.002325 + 9 H -0.091035 1.773753 -2.733129 0.017542 -0.045278 0.009234 + 10 C 0.045370 2.643319 -0.812845 -0.004269 0.007065 0.003890 + 11 H -1.410212 3.828233 0.136909 0.001445 0.007657 0.024113 + 12 H 1.846785 3.647800 -0.643142 -0.000834 0.003885 0.001125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.345863 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 430.3 + Time prior to 1st pass: 430.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3672416241 -2.76D+02 4.66D-04 5.05D-04 431.1 + d= 0,ls=0.0,diis 2 -156.3673484320 -1.07D-04 1.04D-04 1.02D-05 431.4 + d= 0,ls=0.0,diis 3 -156.3673490115 -5.80D-07 4.65D-05 1.08D-05 431.7 + d= 0,ls=0.0,diis 4 -156.3673503595 -1.35D-06 9.31D-06 1.32D-07 432.0 + d= 0,ls=0.0,diis 5 -156.3673503625 -3.00D-09 4.75D-06 1.17D-07 432.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3673503779 -1.54D-08 6.98D-07 7.17D-10 432.6 + d= 0,ls=0.0,diis 7 -156.3673503780 -1.20D-10 2.23D-07 4.56D-11 432.9 + + + Total DFT energy = -156.367350377973 + One electron energy = -446.096261275595 + Coulomb energy = 194.327429358099 + Exchange-Corr. energy = -24.608930255094 + Nuclear repulsion energy = 120.010411794616 + + Numeric. integr. density = 31.999996644533 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009779D+01 + MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985189 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.078777D-01 + MO Center= 2.1D-02, 8.2D-02, 1.9D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332453 2 C s 45 0.249450 10 C s + 6 0.226820 1 C s 30 0.194255 6 C s + 11 0.171006 2 C s 10 -0.162629 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.917043D-01 + MO Center= -6.8D-01, 9.1D-02, -8.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509160 1 C s 45 -0.410861 10 C s + 1 -0.166111 1 C s 2 0.156864 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.786885D-01 + MO Center= 4.1D-01, 4.2D-02, 5.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415288 6 C s 45 -0.346831 10 C s + 6 -0.216942 1 C s 26 0.173457 6 C s + 25 -0.165012 6 C s 12 0.162539 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.177528D-01 + MO Center= 3.5D-01, -9.3D-02, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470849 2 C s 30 -0.277090 6 C s + 45 -0.202264 10 C s 27 -0.187909 6 C px + 6 -0.186168 1 C s 43 -0.153935 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.514599D-01 + MO Center= 3.3D-01, -1.0D-01, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.235639 6 C py 3 -0.167111 1 C px + 34 -0.152220 7 H s 13 0.150590 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.446433D-01 + MO Center= 1.3D-01, 3.7D-02, 3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.195933 2 C px 4 0.193136 1 C py + 27 0.190726 6 C px 42 -0.179818 10 C px + 51 -0.150511 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.384323D-01 + MO Center= -5.0D-01, 5.1D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.261013 10 C pz 48 0.186897 10 C pz + 38 -0.171980 9 H s 5 0.164894 1 C pz + 39 -0.150518 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.896486D-01 + MO Center= -1.0D+00, 1.2D-01, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.305510 1 C pz 9 0.243499 1 C pz + 44 -0.206465 10 C pz 19 -0.197430 3 H s + 20 -0.182244 3 H s 48 -0.166740 10 C pz + 21 0.153159 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702445D-01 + MO Center= -4.0D-01, -4.4D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.225236 1 C py 23 -0.197363 5 H s + 27 -0.192058 6 C px 3 -0.188220 1 C px + 8 0.183882 1 C py 24 -0.184489 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.575219D-01 + MO Center= 4.6D-02, 7.8D-01, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.284327 10 C px 12 -0.240859 2 C px + 46 0.236408 10 C px 52 0.190732 12 H s + 51 0.188948 12 H s 3 0.179326 1 C px + 27 0.166355 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.327301D-01 + MO Center= 2.2D-01, -4.5D-03, 6.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.276227 2 C py 43 -0.243756 10 C py + 17 0.192182 2 C py 47 -0.186816 10 C py + 28 -0.173575 6 C py 35 0.170658 7 H s + 4 -0.163340 1 C py 3 -0.156689 1 C px + 34 0.153505 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.405529D-01 + MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.355647 6 C pz 29 0.328150 6 C pz + 18 0.305725 2 C pz 14 0.298076 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.854466D-02 + MO Center= 4.3D-01, -2.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.600454 6 C pz 18 0.596359 2 C pz + 14 0.358109 2 C pz 20 0.343091 3 H s + 29 -0.315891 6 C pz 39 0.276587 9 H s + 32 -0.230090 6 C py 22 -0.215376 4 H s + 50 -0.206479 11 H s 17 0.193333 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.178665D-01 + MO Center= -3.8D-01, 2.9D-01, -1.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.230388 1 C s 45 1.234570 10 C s + 39 -0.683401 9 H s 22 -0.664317 4 H s + 50 -0.650188 11 H s 20 -0.639593 3 H s + 30 0.630328 6 C s 52 -0.626217 12 H s + 24 -0.619965 5 H s 37 -0.520992 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.540907D-01 + MO Center= -1.3D-01, 3.8D-01, -9.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.866560 12 H s 24 0.820071 5 H s + 46 -0.821013 10 C px 50 -0.674029 11 H s + 39 -0.665030 9 H s 37 0.548218 8 H s + 22 -0.533695 4 H s 8 0.526556 1 C py + 31 -0.446069 6 C px 30 -0.438889 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.687441D-01 + MO Center= 4.8D-01, -3.9D-01, 3.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.013371 7 H s 37 -0.929296 8 H s + 32 0.739787 6 C py 24 0.716722 5 H s + 8 0.667688 1 C py 52 -0.493527 12 H s + 22 -0.413143 4 H s 50 0.398460 11 H s + 46 0.365163 10 C px 6 0.358587 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.831487D-01 + MO Center= -8.9D-01, 3.0D-01, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.796550 1 C s 45 -1.509942 10 C s + 22 -0.908362 4 H s 20 -0.858580 3 H s + 39 0.747750 9 H s 52 0.707846 12 H s + 24 -0.703735 5 H s 50 0.704805 11 H s + 7 -0.331685 1 C px 47 -0.272371 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.908519D-01 + MO Center= -2.3D-01, 2.3D-01, -2.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.978985 6 C s 39 0.933305 9 H s + 48 0.764450 10 C pz 50 -0.754832 11 H s + 20 0.724180 3 H s 22 -0.704571 4 H s + 37 -0.648359 8 H s 9 0.606794 1 C pz + 35 -0.587142 7 H s 45 -0.516498 10 C s + + Vector 23 Occ=0.000000D+00 E= 1.993469D-01 + MO Center= 3.8D-01, -6.1D-02, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.546239 6 C s 35 -0.936599 7 H s + 45 -0.869939 10 C s 37 -0.863749 8 H s + 52 0.696838 12 H s 22 0.660557 4 H s + 9 -0.630456 1 C pz 50 0.588920 11 H s + 6 -0.570114 1 C s 20 -0.536033 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.087649D-01 + MO Center= -1.0D+00, 4.6D-01, -4.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.118178 3 H s 39 -1.031423 9 H s + 50 0.959076 11 H s 9 0.938245 1 C pz + 48 -0.887502 10 C pz 22 -0.835835 4 H s + 47 -0.348890 10 C py 15 0.309828 2 C s + 45 -0.254875 10 C s 52 0.252059 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354441D-01 + MO Center= 1.1D-01, -8.8D-02, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.094372 5 H s 52 -0.989079 12 H s + 35 -0.842672 7 H s 46 0.830472 10 C px + 8 0.724667 1 C py 37 0.670901 8 H s + 45 0.612113 10 C s 22 -0.604846 4 H s + 50 0.571251 11 H s 7 -0.530111 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.560877D-01 + MO Center= -3.7D-01, 1.6D-01, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868145 2 C s 45 -1.095968 10 C s + 6 -1.089396 1 C s 47 1.054668 10 C py + 7 -0.975244 1 C px 30 -0.739597 6 C s + 16 -0.638676 2 C px 8 -0.576686 1 C py + 39 0.355573 9 H s 31 0.320878 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.448404D-01 + MO Center= 2.0D-01, 4.8D-02, 3.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.939156 2 C py 32 -1.326932 6 C py + 7 1.271988 1 C px 16 1.253177 2 C px + 45 -1.237542 10 C s 47 1.230606 10 C py + 37 1.154432 8 H s 6 1.137657 1 C s + 35 -1.105630 7 H s 31 -0.609546 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.343696D-01 + MO Center= 1.0D+00, -4.4D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.931055 6 C s 16 2.708722 2 C px + 31 2.553004 6 C px 15 2.341309 2 C s + 17 -1.371465 2 C py 32 -1.214321 6 C py + 8 0.912290 1 C py 46 -0.785680 10 C px + 18 0.684904 2 C pz 52 0.649242 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.496819D-01 + MO Center= -5.5D-01, 3.1D-01, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.628532 1 C py 46 -0.578263 10 C px + 4 -0.497170 1 C py 42 0.456935 10 C px + 47 -0.387732 10 C py 23 0.361709 5 H s + 51 0.356978 12 H s 15 -0.329088 2 C s + 27 -0.300427 6 C px 43 0.273428 10 C py + + + center of mass + -------------- + x = -0.03231784 y = 0.10432376 z = 0.02653406 + + moments of inertia (a.u.) + ------------------ + 206.620940809120 -15.157583471521 -13.818661379945 + -15.157583471521 224.149869010442 55.380374877730 + -13.818661379945 55.380374877730 365.253251353571 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170772 1.018771 1.018771 -2.208314 + 1 0 1 0 0.059453 -1.876787 -1.876787 3.813026 + 1 0 0 1 -0.074666 -0.197976 -0.197976 0.321287 + + 2 2 0 0 -19.096969 -71.573080 -71.573080 124.049191 + 2 1 1 0 0.299388 -5.082831 -5.082831 10.465051 + 2 1 0 1 0.023324 -4.067221 -4.067221 8.157765 + 2 0 2 0 -19.264942 -66.732668 -66.732668 114.200393 + 2 0 1 1 -0.375473 17.165875 17.165875 -34.707224 + 2 0 0 2 -20.617166 -22.684994 -22.684994 24.752822 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.389309 -1.324955 0.261913 -0.000543 0.001141 -0.002522 + 2 C 0.124352 0.037599 0.160205 -0.001441 0.001850 -0.003328 + 3 H -3.200308 -1.559165 -1.639872 -0.002292 -0.001265 -0.000536 + 4 H -3.762175 -0.245933 1.374738 0.000734 -0.000129 -0.001407 + 5 H -2.163351 -3.193357 1.100725 0.001326 0.002645 -0.001216 + 6 C 2.331239 -1.045050 0.660960 -0.001662 0.001510 -0.007681 + 7 H 2.435613 -2.942329 1.398642 -0.002911 0.005823 0.001039 + 8 H 4.078907 0.005867 0.452024 -0.001567 0.001665 -0.001390 + 9 H -0.499581 2.259374 -2.850293 0.009221 -0.019900 0.005870 + 10 C 0.003225 2.669342 -0.887587 -0.002204 0.002702 0.000672 + 11 H -1.351331 3.845275 0.169691 0.002436 0.002368 0.010519 + 12 H 1.836877 3.621676 -0.857314 -0.001096 0.001589 -0.000019 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.367350 + string: sum0,sum0_old= 4.6732573575811252E-002 4.8408283571753107E-002 1 T 0.10000000000000001 1 +@zts 1 0.018637 0.374611 -156.3732432 -156.2113719 -156.3732427 -156.2113719 -156.3175678 + string: Path Energy # 1 + string: 1 -156.37324321769617 + string: 2 -156.36739059082657 + string: 3 -156.34609087302081 + string: 4 -156.29000128427867 + string: 5 -156.21176223860374 + string: 6 -156.21137187447857 + string: 7 -156.28936232801090 + string: 8 -156.34586277731350 + string: 9 -156.36735037797297 + string: 10 -156.37324274697954 + string: iteration # 2 + string: = 0.28712258849725386 + string: = 38.111944197300787 + string: s=g + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 433.5 + Time prior to 1st pass: 433.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.777D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3675507913 -2.76D+02 4.40D-05 4.21D-06 434.2 + d= 0,ls=0.0,diis 2 -156.3675515663 -7.75D-07 9.13D-06 5.96D-08 434.5 + d= 0,ls=0.0,diis 3 -156.3675515713 -5.07D-09 3.76D-06 5.85D-08 434.8 + d= 0,ls=0.0,diis 4 -156.3675515788 -7.41D-09 8.01D-07 9.89D-10 435.1 + d= 0,ls=0.0,diis 5 -156.3675515788 -3.48D-11 4.15D-07 7.99D-10 435.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3675515789 -1.05D-10 8.22D-08 1.15D-11 435.7 + d= 0,ls=0.0,diis 7 -156.3675515789 -1.59D-12 2.97D-08 7.08D-13 436.0 + + + Total DFT energy = -156.367551578899 + One electron energy = -446.074125287656 + Coulomb energy = 194.316271203445 + Exchange-Corr. energy = -24.608780899209 + Nuclear repulsion energy = 119.999083404521 + + Numeric. integr. density = 31.999998491122 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009787D+01 + MO Center= 5.5D-02, 1.5D+00, 4.9D-03, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985186 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.077800D-01 + MO Center= 3.9D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332375 2 C s 30 0.249338 6 C s + 6 0.227009 1 C s 45 0.194408 10 C s + 11 0.171032 2 C s 10 -0.162616 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916726D-01 + MO Center= -2.9D-01, -5.7D-01, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508384 1 C s 30 -0.411932 6 C s + 1 -0.165866 1 C s 2 0.156633 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787084D-01 + MO Center= 1.9D-01, 4.1D-01, 2.9D-04, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415311 10 C s 30 -0.345857 6 C s + 6 -0.218509 1 C s 13 0.199607 2 C py + 41 0.173461 10 C s 40 -0.165003 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.177964D-01 + MO Center= 3.7D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470760 2 C s 45 -0.277249 10 C s + 43 -0.209416 10 C py 30 -0.201919 6 C s + 6 -0.186133 1 C s 3 0.150565 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.514535D-01 + MO Center= 1.1D-02, 4.4D-01, 5.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270169 10 C px 12 0.198405 2 C px + 46 0.172840 10 C px 4 -0.165506 1 C py + 28 0.162517 6 C py 49 -0.152734 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.446280D-01 + MO Center= 5.2D-02, 1.8D-01, 1.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228193 2 C py 43 -0.222719 10 C py + 27 0.203968 6 C px 3 -0.182076 1 C px + 17 0.156837 2 C py 36 0.150473 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.382882D-01 + MO Center= 1.8D-01, -6.6D-01, -4.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.272939 6 C pz 5 0.201035 1 C pz + 33 0.197862 6 C pz 38 -0.171647 9 H s + 39 -0.150364 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.895622D-01 + MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312200 1 C pz 9 0.248596 1 C pz + 29 -0.233810 6 C pz 19 -0.197574 3 H s + 33 -0.190078 6 C pz 20 -0.182399 3 H s + 23 0.152204 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.702395D-01 + MO Center= -6.4D-01, -1.8D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.285393 1 C py 8 0.226332 1 C py + 21 0.197275 4 H s 42 0.186431 10 C px + 22 0.184445 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.576170D-01 + MO Center= 6.8D-01, -2.9D-01, -5.4D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.274066 6 C py 13 -0.237357 2 C py + 32 0.223255 6 C py 43 0.209557 10 C py + 37 0.190190 8 H s 36 0.188602 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.328088D-01 + MO Center= 5.5D-02, 2.8D-01, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.290006 2 C px 3 -0.220317 1 C px + 27 -0.216735 6 C px 16 0.203008 2 C px + 42 -0.183832 10 C px 7 -0.179588 1 C px + 50 0.170473 11 H s 28 0.166943 6 C py + 31 -0.167227 6 C px 46 -0.156367 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.406082D-01 + MO Center= 2.0D-02, 6.6D-01, 3.9D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376363 10 C pz 44 0.348553 10 C pz + 18 0.315403 2 C pz 14 0.309749 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.848995D-02 + MO Center= -2.1D-02, 5.7D-01, 5.9D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.640187 10 C pz 18 0.630470 2 C pz + 14 0.377242 2 C pz 20 0.343160 3 H s + 44 -0.337692 10 C pz 39 0.275858 9 H s + 24 -0.214701 5 H s 35 -0.207702 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.179319D-01 + MO Center= 3.8D-02, -4.2D-01, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231562 1 C s 30 1.233744 6 C s + 39 -0.681285 9 H s 24 -0.664289 5 H s + 35 -0.648742 7 H s 20 -0.638994 3 H s + 45 0.631719 10 C s 37 -0.628075 8 H s + 22 -0.622394 4 H s 52 -0.521926 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.542170D-01 + MO Center= 2.4D-01, -2.4D-01, 1.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.866722 8 H s 22 0.815857 4 H s + 32 -0.733103 6 C py 35 -0.679986 7 H s + 8 -0.676417 1 C py 39 -0.661434 9 H s + 52 0.549452 12 H s 24 -0.534100 5 H s + 47 -0.471936 10 C py 20 -0.440807 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.687498D-01 + MO Center= -1.9D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.012344 11 H s 52 -0.931543 12 H s + 46 0.846114 10 C px 22 0.719077 4 H s + 7 0.666403 1 C px 31 0.492112 6 C px + 37 -0.489257 8 H s 24 -0.424586 5 H s + 35 0.384838 7 H s 6 0.359439 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.831942D-01 + MO Center= -2.0D-01, -8.7D-01, 5.8D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.795561 1 C s 30 -1.513208 6 C s + 24 -0.901955 5 H s 20 -0.859342 3 H s + 39 0.749593 9 H s 22 -0.707536 4 H s + 35 0.707094 7 H s 37 0.707788 8 H s + 16 0.285201 2 C px 31 -0.260779 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.908404D-01 + MO Center= 6.6D-02, -2.9D-01, -1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.985932 10 C s 39 0.929034 9 H s + 33 0.874351 6 C pz 35 -0.747351 7 H s + 20 0.727024 3 H s 9 0.719904 1 C pz + 24 -0.704148 5 H s 52 -0.636589 12 H s + 50 -0.608234 11 H s 30 -0.519349 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.993919D-01 + MO Center= 8.6D-02, 4.8D-01, 1.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.543389 10 C s 50 -0.928562 11 H s + 30 -0.870074 6 C s 52 -0.868230 12 H s + 37 0.698064 8 H s 24 0.650064 5 H s + 9 -0.628062 1 C pz 35 0.606238 7 H s + 6 -0.569411 1 C s 33 -0.528404 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.086461D-01 + MO Center= -1.1D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.118588 3 H s 39 -1.029742 9 H s + 9 0.965810 1 C pz 35 0.951831 7 H s + 33 -0.946257 6 C pz 24 -0.846808 5 H s + 15 0.315714 2 C s 5 0.248597 1 C pz + 30 -0.245279 6 C s 37 0.241560 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.355037D-01 + MO Center= -8.9D-02, 2.5D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.093797 4 H s 37 -0.990840 8 H s + 32 0.873360 6 C py 8 -0.854316 1 C py + 50 -0.839238 11 H s 52 0.674337 12 H s + 46 -0.627176 10 C px 24 -0.601308 5 H s + 30 0.603926 6 C s 35 0.577911 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.560380D-01 + MO Center= -7.5D-02, -3.4D-01, -7.8D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868580 2 C s 30 -1.096536 6 C s + 6 -1.088198 1 C s 31 1.084164 6 C px + 7 -0.981199 1 C px 45 -0.740325 10 C s + 17 -0.698716 2 C py 8 -0.564859 1 C py + 47 0.370979 10 C py 39 0.357592 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.448788D-01 + MO Center= 9.4D-02, 2.3D-01, 1.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.365694 2 C px 46 -1.498436 10 C px + 30 -1.236103 6 C s 52 1.153617 12 H s + 6 1.136438 1 C s 50 -1.105651 11 H s + 7 0.965813 1 C px 31 0.963914 6 C px + 32 -0.950499 6 C py 8 0.919385 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.343813D-01 + MO Center= 5.3D-02, 1.2D+00, 2.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.109790 2 C py 45 -2.930235 10 C s + 47 2.874624 10 C py 15 2.340247 2 C s + 31 -0.899940 6 C px 7 0.849939 1 C px + 37 0.650306 8 H s 22 0.604210 4 H s + 6 0.457004 1 C s 8 -0.434095 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.496878D-01 + MO Center= -2.8D-02, -5.7D-01, 2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.623490 6 C px 8 0.497736 1 C py + 7 -0.487054 1 C px 27 -0.465747 6 C px + 3 0.432239 1 C px 21 -0.361510 4 H s + 36 -0.357346 8 H s 15 0.328708 2 C s + 43 0.329072 10 C py 32 0.310803 6 C py + + + center of mass + -------------- + x = -0.00761944 y = 0.06737633 z = 0.04156890 + + moments of inertia (a.u.) + ------------------ + 197.886459770883 -4.560418311370 16.884236632121 + -4.560418311370 213.535696893084 0.533335128939 + 16.884236632121 0.533335128939 384.801522472691 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023781 0.162441 0.162441 -0.348664 + 1 0 1 0 -0.191662 -0.496784 -0.496784 0.801906 + 1 0 0 1 -0.031439 -0.575309 -0.575309 1.119178 + + 2 2 0 0 -18.898221 -75.043335 -75.043335 131.188450 + 2 1 1 0 0.173340 -1.466055 -1.466055 3.105449 + 2 1 0 1 -0.094924 5.312292 5.312292 -10.719508 + 2 0 2 0 -19.413169 -69.050732 -69.050732 118.688295 + 2 0 1 1 -0.102793 0.121680 0.121680 -0.346154 + 2 0 0 2 -20.710236 -16.681594 -16.681594 12.652953 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.443826 -1.227554 0.245893 0.001058 -0.001600 -0.001998 + 2 C -0.005757 0.265341 0.128533 0.001309 -0.002846 -0.002364 + 3 H -2.769428 -2.282738 -1.517580 -0.002124 -0.001482 -0.000504 + 4 H -4.046680 0.031399 0.548979 0.003067 -0.000375 -0.000667 + 5 H -2.377871 -2.618747 1.778208 0.000449 0.000287 -0.001468 + 6 C 2.332779 -1.307916 -0.181651 0.001067 -0.002860 0.001685 + 7 H 2.498878 -2.726768 1.332736 0.001646 0.003665 0.010037 + 8 H 4.059063 -0.172392 -0.187252 0.000752 -0.001695 0.000495 + 9 H 2.027474 -2.059177 -2.082797 -0.012937 0.018143 -0.000788 + 10 C 0.104075 2.768884 0.009226 0.001599 -0.003982 -0.006594 + 11 H -1.571292 3.912322 0.212636 0.003259 -0.004826 0.002829 + 12 H 1.907562 3.725479 -0.177761 0.000855 -0.002430 -0.000662 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.367552 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 436.6 + Time prior to 1st pass: 436.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.935D+05 #integrals = 8.805D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 31.999964426982 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3468539338 -2.77D+02 1.17D-04 2.30D-05 437.3 + Grid integrated density: 31.999964435811 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3468576571 -3.72D-06 4.37D-05 2.29D-06 437.6 + Grid integrated density: 31.999964435480 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3468576895 -3.24D-08 2.17D-05 2.17D-06 437.9 + Grid integrated density: 31.999964435179 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3468579601 -2.71D-07 4.40D-06 8.22D-08 438.2 + Grid integrated density: 31.999964435081 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3468579702 -1.00D-08 1.11D-06 3.74D-09 438.5 + Grid integrated density: 31.999964435125 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3468579707 -5.40D-10 2.15D-07 7.13D-11 438.8 + Grid integrated density: 31.999964435100 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3468579707 -1.07D-11 9.98D-08 9.33D-12 439.1 + + + Total DFT energy = -156.346857970703 + One electron energy = -447.218384335854 + Coulomb energy = 194.886925983310 + Exchange-Corr. energy = -24.609558023021 + Nuclear repulsion energy = 120.594158404862 + + Numeric. integr. density = 31.999964435100 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009377D+01 + MO Center= 5.0D-02, 1.5D+00, -2.1D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985323 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.147968D-01 + MO Center= 7.6D-02, 4.8D-02, 1.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.343508 2 C s 30 0.255235 6 C s + 6 0.210903 1 C s 45 0.181734 10 C s + 11 0.168303 2 C s 10 -0.163520 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.938732D-01 + MO Center= -5.1D-01, -5.2D-01, 6.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542427 1 C s 30 -0.350728 6 C s + 1 -0.176852 1 C s 2 0.167050 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770315D-01 + MO Center= 3.1D-01, 4.5D-01, 2.3D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415617 10 C s 30 0.384102 6 C s + 13 -0.200458 2 C py 41 -0.172455 10 C s + 40 0.165037 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.162846D-01 + MO Center= 1.1D-01, 3.5D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475103 2 C s 45 -0.270227 10 C s + 30 -0.225474 6 C s 43 -0.198058 10 C py + 6 -0.187065 1 C s 27 -0.159822 6 C px + 3 0.150802 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.585184D-01 + MO Center= 3.0D-01, -1.9D-01, 1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.200411 6 C pz 42 -0.181757 10 C px + 34 0.162561 7 H s 33 0.151287 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.451662D-01 + MO Center= 9.0D-04, 3.3D-01, 5.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.238124 10 C py 13 0.227973 2 C py + 3 -0.187302 1 C px 27 0.178935 6 C px + 17 0.164096 2 C py 45 -0.160526 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.392731D-01 + MO Center= -4.6D-02, -2.6D-02, -1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.207295 10 C px 29 0.196542 6 C pz + 4 -0.150211 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.930095D-01 + MO Center= -6.4D-01, -7.9D-01, -8.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.321542 1 C pz 9 0.256086 1 C pz + 19 -0.216316 3 H s 20 -0.201303 3 H s + 29 -0.192863 6 C pz 33 -0.161924 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721412D-01 + MO Center= -6.0D-01, 3.3D-02, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.287486 1 C py 8 0.227202 1 C py + 42 0.197219 10 C px 21 0.177823 4 H s + 23 -0.167438 5 H s 24 -0.165574 5 H s + 22 0.162622 4 H s 51 0.156108 12 H s + 52 0.155974 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.519505D-01 + MO Center= 5.7D-01, -3.4D-01, 6.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222118 6 C py 3 0.219396 1 C px + 37 0.215947 8 H s 36 0.201347 8 H s + 13 -0.193233 2 C py 32 0.182642 6 C py + 27 0.174327 6 C px 7 0.165741 1 C px + 43 0.161001 10 C py + + Vector 15 Occ=2.000000D+00 E=-3.264509D-01 + MO Center= 2.4D-01, 1.6D-01, 7.4D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.264773 2 C px 28 0.231530 6 C py + 16 0.195341 2 C px 32 0.182995 6 C py + 27 -0.177077 6 C px 50 0.174518 11 H s + 3 -0.163879 1 C px 42 -0.159815 10 C px + 49 0.152720 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.352786D-01 + MO Center= 4.7D-02, 6.7D-01, -2.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374753 10 C pz 44 0.346517 10 C pz + 18 0.318482 2 C pz 14 0.301340 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.795349D-02 + MO Center= -6.5D-02, 5.7D-01, -1.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.646839 2 C pz 48 -0.628549 10 C pz + 20 0.411930 3 H s 14 0.377893 2 C pz + 44 -0.324847 10 C pz 39 0.309264 9 H s + 24 -0.160394 5 H s 6 -0.151755 1 C s + 9 0.152067 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.103125D-01 + MO Center= 3.0D-01, -6.5D-01, -1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.267995 6 C s 6 1.051392 1 C s + 39 -0.858219 9 H s 35 -0.734577 7 H s + 24 -0.659658 5 H s 20 -0.577361 3 H s + 45 0.513475 10 C s 37 -0.457752 8 H s + 52 -0.433657 12 H s 22 -0.427709 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.470704D-01 + MO Center= 3.4D-01, 6.0D-02, 2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.936190 4 H s 37 0.928783 8 H s + 32 -0.652438 6 C py 52 0.641575 12 H s + 39 -0.632099 9 H s 6 -0.611389 1 C s + 35 -0.566045 7 H s 45 -0.521715 10 C s + 31 -0.484986 6 C px 47 -0.477961 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.695801D-01 + MO Center= -2.5D-01, 7.3D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.026650 11 H s 52 -0.892869 12 H s + 22 0.848878 4 H s 46 0.839305 10 C px + 7 0.730140 1 C px 37 -0.506508 8 H s + 31 0.446663 6 C px 35 0.416631 7 H s + 24 -0.328918 5 H s 16 0.304336 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.792346D-01 + MO Center= -2.2D-01, -1.0D+00, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.503343 1 C s 24 -1.366784 5 H s + 30 -1.200744 6 C s 39 0.977850 9 H s + 37 0.699716 8 H s 8 -0.576550 1 C py + 20 -0.557860 3 H s 33 0.524372 6 C pz + 9 0.297465 1 C pz 16 0.213331 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.833597D-01 + MO Center= -1.3D-01, -4.6D-01, -1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.119911 1 C s 20 -1.069755 3 H s + 35 1.056568 7 H s 33 -0.800882 6 C pz + 45 -0.757308 10 C s 9 -0.620166 1 C pz + 52 0.613866 12 H s 39 -0.573171 9 H s + 22 -0.569075 4 H s 50 0.447577 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.017392D-01 + MO Center= 4.4D-01, 7.4D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.647138 10 C s 30 -1.169972 6 C s + 50 -1.010771 11 H s 52 -0.947578 12 H s + 37 0.885055 8 H s 35 0.634194 7 H s + 33 -0.495677 6 C pz 17 -0.466172 2 C py + 6 -0.454606 1 C s 24 0.433211 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.110331D-01 + MO Center= -4.8D-01, -9.5D-01, -1.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.263703 3 H s 9 1.083303 1 C pz + 39 -0.820666 9 H s 35 0.802101 7 H s + 24 -0.782623 5 H s 33 -0.746345 6 C pz + 22 -0.570524 4 H s 15 0.502849 2 C s + 30 -0.490821 6 C s 37 0.376822 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.357428D-01 + MO Center= -2.1D-01, 2.5D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.076597 4 H s 50 -0.944743 11 H s + 37 -0.864571 8 H s 8 -0.857759 1 C py + 32 0.851645 6 C py 24 -0.719686 5 H s + 30 0.711420 6 C s 35 0.683322 7 H s + 46 -0.636698 10 C px 52 0.615707 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.601818D-01 + MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.867527 2 C s 6 -1.135681 1 C s + 31 1.103462 6 C px 30 -1.048702 6 C s + 7 -0.983470 1 C px 45 -0.723522 10 C s + 17 -0.710017 2 C py 8 -0.647614 1 C py + 39 0.386116 9 H s 37 -0.367782 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.422139D-01 + MO Center= 1.7D-01, 2.6D-01, 1.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.339773 2 C px 46 -1.494957 10 C px + 30 -1.329356 6 C s 52 1.191510 12 H s + 6 1.125744 1 C s 50 -1.085509 11 H s + 31 1.021894 6 C px 7 0.919712 1 C px + 8 0.895263 1 C py 32 -0.889804 6 C py + + Vector 28 Occ=0.000000D+00 E= 4.255596D-01 + MO Center= 5.7D-02, 1.2D+00, -2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087465 2 C py 45 -2.972333 10 C s + 47 2.813287 10 C py 15 2.352723 2 C s + 31 -0.863734 6 C px 7 0.837296 1 C px + 37 0.629861 8 H s 22 0.543128 4 H s + 6 0.482660 1 C s 52 -0.412122 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.499065D-01 + MO Center= -4.3D-02, -6.1D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.684904 6 C px 8 0.560372 1 C py + 27 -0.473676 6 C px 7 -0.454655 1 C px + 3 0.430055 1 C px 15 0.362633 2 C s + 21 -0.359049 4 H s 36 -0.343943 8 H s + 4 -0.310950 1 C py 43 0.311507 10 C py + + + center of mass + -------------- + x = -0.01668725 y = 0.08841174 z = 0.06965112 + + moments of inertia (a.u.) + ------------------ + 195.278747725609 -8.838455185415 14.876234979542 + -8.838455185415 211.122057641045 4.873736031326 + 14.876234979542 4.873736031326 378.996498040329 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.045446 0.327366 0.327366 -0.700178 + 1 0 1 0 -0.188650 -0.905054 -0.905054 1.621457 + 1 0 0 1 -0.034783 -0.973593 -0.973593 1.912403 + + 2 2 0 0 -18.986947 -74.053790 -74.053790 129.120633 + 2 1 1 0 0.345723 -2.911460 -2.911460 6.168643 + 2 1 0 1 0.077425 4.683089 4.683089 -9.288753 + 2 0 2 0 -19.754479 -68.072935 -68.072935 116.391392 + 2 0 1 1 -0.330980 1.415812 1.415812 -3.162604 + 2 0 0 2 -20.638627 -16.837234 -16.837234 13.035841 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430887 -1.255734 0.264093 0.002076 -0.003275 -0.004195 + 2 C -0.022962 0.284927 0.232107 0.004096 -0.007146 -0.009771 + 3 H -2.800815 -2.165536 -1.573840 -0.003674 -0.002570 -0.000945 + 4 H -4.018750 -0.027637 0.698068 0.006417 -0.000462 -0.001300 + 5 H -2.327873 -2.770666 1.667492 0.000499 0.000201 -0.002411 + 6 C 2.321051 -1.240993 -0.123299 0.003159 -0.005842 0.005505 + 7 H 2.460117 -2.778860 1.303433 0.003578 0.003972 0.024256 + 8 H 4.054708 -0.121139 0.023006 0.002569 -0.002289 0.002059 + 9 H 1.807629 -1.465011 -2.155649 -0.030361 0.037402 -0.004654 + 10 C 0.094183 2.769908 -0.040725 0.002891 -0.007187 -0.013764 + 11 H -1.560646 3.914572 0.203083 0.006771 -0.008907 0.006287 + 12 H 1.917141 3.687084 -0.246241 0.001979 -0.003899 -0.001066 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.346858 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 439.8 + Time prior to 1st pass: 439.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.843D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 32.000039273795 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2904640077 -2.77D+02 7.26D-05 9.22D-06 440.4 + Grid integrated density: 32.000039265616 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2904660135 -2.01D-06 3.37D-05 8.59D-07 440.7 + Grid integrated density: 32.000039265672 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2904659703 4.32D-08 1.81D-05 1.26D-06 441.0 + Grid integrated density: 32.000039265989 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2904661352 -1.65D-07 3.62D-06 4.62D-08 441.3 + Grid integrated density: 32.000039265910 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2904661408 -5.57D-09 1.32D-06 4.62D-09 441.6 + Grid integrated density: 32.000039265928 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2904661414 -6.32D-10 2.76D-07 1.25D-10 441.9 + Grid integrated density: 32.000039265947 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2904661414 -2.10D-11 1.11D-07 6.80D-12 442.2 + + + Total DFT energy = -156.290466141413 + One electron energy = -447.362553448214 + Coulomb energy = 194.913814424289 + Exchange-Corr. energy = -24.564760518043 + Nuclear repulsion energy = 120.723033400555 + + Numeric. integr. density = 32.000039265947 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008782D+01 + MO Center= 4.1D-02, 1.5D+00, -7.8D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985460 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.260196D-01 + MO Center= 1.1D-01, 4.7D-02, -1.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.381692 2 C s 30 0.238852 6 C s + 6 0.191260 1 C s 10 -0.167325 2 C s + 11 0.165341 2 C s 45 0.158429 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.974597D-01 + MO Center= -6.8D-01, -4.8D-01, 9.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562418 1 C s 30 -0.280135 6 C s + 1 -0.183977 1 C s 2 0.174063 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.717679D-01 + MO Center= 3.7D-01, 4.9D-01, 2.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415968 10 C s 30 0.400896 6 C s + 13 -0.202029 2 C py 41 -0.169735 10 C s + 40 0.163756 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.211962D-01 + MO Center= 3.3D-01, 1.5D-01, 8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468933 2 C s 30 -0.275886 6 C s + 45 -0.266815 10 C s 6 -0.180464 1 C s + 27 -0.177180 6 C px 43 -0.166632 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.691907D-01 + MO Center= 1.4D-01, -1.6D-01, -1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.172391 10 C px 29 -0.170127 6 C pz + 12 0.157685 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.465790D-01 + MO Center= -3.1D-02, 2.5D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.227930 10 C py 13 0.221558 2 C py + 27 0.186645 6 C px 45 -0.186512 10 C s + 3 -0.176239 1 C px 17 0.173916 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.299026D-01 + MO Center= -4.0D-01, 4.0D-02, 2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.222687 1 C pz 42 0.198026 10 C px + 9 0.171848 1 C pz 23 0.156902 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.912193D-01 + MO Center= -5.6D-01, -4.0D-01, -9.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.262762 1 C pz 9 0.212052 1 C pz + 19 -0.195496 3 H s 20 -0.182527 3 H s + 29 -0.170606 6 C pz 43 0.154304 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.732727D-01 + MO Center= -3.8D-01, 8.7D-02, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.259568 1 C py 42 0.220117 10 C px + 8 0.206366 1 C py 23 -0.176385 5 H s + 24 -0.171810 5 H s 51 0.164492 12 H s + 52 0.160329 12 H s 46 0.155760 10 C px + 21 0.154248 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.520282D-01 + MO Center= 3.3D-01, -2.0D-01, 9.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.251357 1 C px 37 0.207787 8 H s + 7 0.195461 1 C px 27 0.195395 6 C px + 12 -0.188893 2 C px 36 0.184955 8 H s + 13 -0.160571 2 C py 28 0.161357 6 C py + 31 0.152655 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.238794D-01 + MO Center= 3.1D-01, -3.7D-02, -2.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.236911 6 C py 12 0.223194 2 C px + 32 0.185415 6 C py 16 0.174270 2 C px + 39 -0.174975 9 H s + + Vector 16 Occ=2.000000D+00 E=-2.128536D-01 + MO Center= 2.3D-01, 5.9D-01, -1.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.382508 10 C pz 44 0.339458 10 C pz + 18 0.297220 2 C pz 14 0.252276 2 C pz + 33 -0.217085 6 C pz 39 0.195354 9 H s + 29 -0.189788 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.463271D-02 + MO Center= -8.1D-02, 5.2D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.690918 2 C pz 48 -0.591074 10 C pz + 20 0.449544 3 H s 39 0.395577 9 H s + 14 0.383485 2 C pz 44 -0.297647 10 C pz + 45 0.184926 10 C s 6 -0.180483 1 C s + 9 0.164226 1 C pz + + Vector 18 Occ=0.000000D+00 E= 6.453482D-02 + MO Center= 8.1D-01, -6.4D-01, -5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.090420 9 H s 30 1.030863 6 C s + 35 -0.556270 7 H s 33 -0.481780 6 C pz + 6 0.397838 1 C s 32 -0.312858 6 C py + 24 -0.305516 5 H s 20 -0.277994 3 H s + 15 0.248287 2 C s 45 0.249387 10 C s + + Vector 19 Occ=0.000000D+00 E= 1.352337D-01 + MO Center= -1.1D-01, 2.0D-01, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.337245 1 C s 22 -0.952299 4 H s + 37 -0.874694 8 H s 52 -0.722306 12 H s + 45 0.633334 10 C s 24 -0.559373 5 H s + 31 0.521887 6 C px 47 0.504263 10 C py + 50 -0.459532 11 H s 20 -0.414457 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.632782D-01 + MO Center= 5.1D-01, -7.6D-01, 2.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.115676 7 H s 24 0.920744 5 H s + 37 -0.777064 8 H s 32 0.734818 6 C py + 33 -0.715057 6 C pz 8 0.631996 1 C py + 39 -0.609012 9 H s 50 0.399565 11 H s + 52 -0.316057 12 H s 9 -0.309995 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.691275D-01 + MO Center= -7.2D-01, 3.4D-01, 2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.999878 4 H s 50 0.869803 11 H s + 24 -0.850773 5 H s 52 -0.830101 12 H s + 7 0.794309 1 C px 46 0.738968 10 C px + 8 -0.488366 1 C py 31 0.346180 6 C px + 16 0.292920 2 C px 30 -0.276063 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.796402D-01 + MO Center= -3.0D-01, -6.3D-01, -6.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.696527 1 C s 20 -1.153509 3 H s + 30 -0.901189 6 C s 35 0.853232 7 H s + 24 -0.704448 5 H s 37 0.571878 8 H s + 45 -0.548836 10 C s 52 0.510677 12 H s + 33 -0.449781 6 C pz 22 -0.447274 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.009411D-01 + MO Center= 7.7D-01, 6.1D-01, 1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.502378 6 C s 45 -1.470458 10 C s + 37 -1.022264 8 H s 50 0.959532 11 H s + 52 0.918525 12 H s 35 -0.763131 7 H s + 15 -0.491903 2 C s 33 0.471178 6 C pz + 17 0.450769 2 C py 47 -0.422353 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.089672D-01 + MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.320491 3 H s 9 1.205582 1 C pz + 45 -0.948282 10 C s 22 -0.830409 4 H s + 24 -0.818672 5 H s 50 0.522198 11 H s + 15 0.472499 2 C s 52 0.448565 12 H s + 18 -0.410336 2 C pz 39 -0.401289 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.392751D-01 + MO Center= -1.7D-01, 3.2D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.049671 11 H s 22 -0.954099 4 H s + 32 -0.853823 6 C py 8 0.815151 1 C py + 37 0.808425 8 H s 24 0.782600 5 H s + 35 -0.735285 7 H s 46 0.716469 10 C px + 52 -0.676818 12 H s 30 -0.617456 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.563565D-01 + MO Center= -3.0D-01, -3.2D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.856029 2 C s 6 -1.229140 1 C s + 31 1.034701 6 C px 7 -1.014894 1 C px + 30 -0.860096 6 C s 45 -0.719796 10 C s + 17 -0.704599 2 C py 8 -0.684764 1 C py + 37 -0.379674 8 H s 50 0.365701 11 H s + + Vector 27 Occ=0.000000D+00 E= 3.442794D-01 + MO Center= 2.8D-01, 2.6D-01, -4.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.344831 2 C px 46 -1.451744 10 C px + 30 -1.441009 6 C s 52 1.169137 12 H s + 31 1.130194 6 C px 6 1.054574 1 C s + 50 -1.034648 11 H s 32 -0.968211 6 C py + 8 0.865758 1 C py 7 0.840312 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.157711D-01 + MO Center= 6.2D-02, 1.2D+00, -5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.025845 2 C py 45 -2.898634 10 C s + 47 2.692504 10 C py 15 2.215349 2 C s + 31 -0.904625 6 C px 7 0.803128 1 C px + 37 0.647708 8 H s 22 0.488102 4 H s + 6 0.464489 1 C s 30 0.425471 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.485163D-01 + MO Center= -1.0D-01, -5.5D-01, 4.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.648172 6 C px 8 0.588303 1 C py + 27 -0.477438 6 C px 7 -0.414694 1 C px + 3 0.411205 1 C px 21 -0.363332 4 H s + 43 0.336652 10 C py 4 -0.324444 1 C py + 36 -0.313170 8 H s 23 0.302941 5 H s + + + center of mass + -------------- + x = -0.02245275 y = 0.10478163 z = 0.06462985 + + moments of inertia (a.u.) + ------------------ + 194.023015774201 -11.683872580475 11.767815980636 + -11.683872580475 210.463312154611 11.662183875283 + 11.767815980636 11.662183875283 375.810654458538 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.093585 0.468692 0.468692 -1.030970 + 1 0 1 0 -0.214975 -1.296563 -1.296563 2.378151 + 1 0 0 1 0.017946 -0.873196 -0.873196 1.764337 + + 2 2 0 0 -19.142948 -73.459631 -73.459631 127.776313 + 2 1 1 0 0.534856 -3.947655 -3.947655 8.430166 + 2 1 0 1 0.315716 3.770691 3.770691 -7.225666 + 2 0 2 0 -20.226653 -67.573944 -67.573944 114.921234 + 2 0 1 1 -0.609995 3.427809 3.427809 -7.465613 + 2 0 0 2 -20.754495 -17.166731 -17.166731 13.578966 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.422746 -1.278273 0.268109 0.002528 -0.004500 -0.004879 + 2 C -0.023854 0.286155 0.231732 0.013562 -0.019483 -0.026014 + 3 H -2.874506 -2.049706 -1.610879 -0.003244 -0.001932 -0.000710 + 4 H -3.976909 -0.074389 0.853898 0.007451 -0.000431 -0.001504 + 5 H -2.273093 -2.888967 1.556652 -0.000515 -0.000818 -0.002253 + 6 C 2.332806 -1.195952 -0.043209 0.010784 -0.010133 0.037414 + 7 H 2.442078 -2.826533 1.315992 0.005426 0.000350 0.034928 + 8 H 4.061644 -0.077526 0.167349 0.004702 -0.001638 0.002905 + 9 H 1.447611 -0.790025 -2.240563 -0.057755 0.061209 -0.027156 + 10 C 0.076885 2.772236 -0.146678 0.003847 -0.006814 -0.021602 + 11 H -1.550135 3.911858 0.203552 0.010337 -0.010992 0.009789 + 12 H 1.913796 3.668442 -0.341389 0.002877 -0.004819 -0.000916 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.290466 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 442.8 + Time prior to 1st pass: 442.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.952D+05 #integrals = 8.830D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2121789181 -2.76D+02 1.28D-04 1.16D-05 443.5 + d= 0,ls=0.0,diis 2 -156.2121822850 -3.37D-06 4.36D-05 3.25D-07 443.9 + d= 0,ls=0.0,diis 3 -156.2121822114 7.36D-08 2.27D-05 1.27D-06 444.2 + d= 0,ls=0.0,diis 4 -156.2121824110 -2.00D-07 6.38D-06 3.58D-08 444.5 + d= 0,ls=0.0,diis 5 -156.2121824175 -6.45D-09 1.95D-06 6.19D-09 444.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2121824185 -1.02D-09 6.98D-07 3.68D-10 445.1 + d= 0,ls=0.0,diis 7 -156.2121824186 -8.39D-11 1.86D-07 2.54D-11 445.4 + + + Total DFT energy = -156.212182418569 + One electron energy = -446.233046777872 + Coulomb energy = 194.299435067224 + Exchange-Corr. energy = -24.523710816956 + Nuclear repulsion energy = 120.245140109036 + + Numeric. integr. density = 31.999995791257 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008676D+01 + MO Center= 3.2D-02, 1.5D+00, -1.6D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985566 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.366816D-01 + MO Center= 8.9D-02, 5.5D-02, -6.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451012 2 C s 6 0.189231 1 C s + 10 -0.174929 2 C s 30 0.173251 6 C s + 11 0.165867 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.018415D-01 + MO Center= -7.6D-01, -4.4D-01, 8.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564271 1 C s 30 -0.205716 6 C s + 1 -0.186281 1 C s 2 0.177013 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.644352D-01 + MO Center= 4.4D-01, 4.2D-01, 4.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.400413 6 C s 45 -0.401470 10 C s + 13 -0.199840 2 C py 41 -0.160731 10 C s + 40 0.156751 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.321308D-01 + MO Center= 4.2D-01, 1.2D-01, 7.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468721 2 C s 30 -0.324601 6 C s + 45 -0.293591 10 C s 6 -0.168206 1 C s + 27 -0.154896 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.744553D-01 + MO Center= -9.8D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.173306 2 C px 42 0.167515 10 C px + 3 -0.156495 1 C px 16 0.155286 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.479712D-01 + MO Center= -7.0D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.202351 2 C py 43 -0.200485 10 C py + 45 -0.193294 10 C s 4 0.191002 1 C py + 27 0.191934 6 C px 17 0.169931 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.314595D-01 + MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290590 1 C pz 9 0.225508 1 C pz + 19 -0.159945 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.811880D-01 + MO Center= -4.7D-01, 8.1D-02, 5.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.241100 10 C py 13 0.229339 2 C py + 4 -0.194852 1 C py 21 -0.168730 4 H s + 22 -0.167913 4 H s 8 -0.158261 1 C py + 17 0.152260 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.744299D-01 + MO Center= 1.0D-01, 1.2D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233667 10 C px 4 0.179870 1 C py + 28 -0.168818 6 C py 46 0.166693 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.569563D-01 + MO Center= 1.8D-01, 4.3D-03, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.209989 1 C px 7 0.163437 1 C px + 37 0.160436 8 H s 12 -0.157559 2 C px + 52 0.156603 12 H s 28 0.155430 6 C py + 42 0.155382 10 C px 13 -0.150181 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.416971D-01 + MO Center= 5.6D-02, -6.6D-02, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.223567 2 C px 39 -0.201485 9 H s + 14 0.180559 2 C pz 27 -0.175543 6 C px + 16 0.163871 2 C px 28 0.164049 6 C py + 5 -0.162775 1 C pz 18 0.159612 2 C pz + 20 0.156363 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.661522D-01 + MO Center= 5.5D-01, 4.4D-01, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.439380 10 C pz 33 -0.390788 6 C pz + 44 0.339044 10 C pz 29 -0.275751 6 C pz + 39 0.174277 9 H s 18 0.171742 2 C pz + 32 -0.157197 6 C py 28 -0.151346 6 C py + + Vector 17 Occ=0.000000D+00 E=-1.854010D-02 + MO Center= 7.0D-01, -9.4D-02, -5.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.826310 9 H s 30 -0.542897 6 C s + 33 0.465815 6 C pz 48 0.310784 10 C pz + 29 0.285777 6 C pz 45 -0.270045 10 C s + 38 0.244438 9 H s 35 0.218797 7 H s + 44 0.208073 10 C pz 6 -0.151811 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.367427D-02 + MO Center= -2.4D-02, 2.3D-01, -4.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.792739 2 C pz 39 0.752289 9 H s + 20 0.500079 3 H s 48 -0.428111 10 C pz + 14 0.401571 2 C pz 15 -0.368128 2 C s + 44 -0.200796 10 C pz 6 -0.192072 1 C s + 9 0.180751 1 C pz 45 0.167668 10 C s + + Vector 19 Occ=0.000000D+00 E= 1.286762D-01 + MO Center= -3.4D-01, -1.6D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.438715 1 C s 24 -0.865688 5 H s + 22 -0.853286 4 H s 37 -0.684961 8 H s + 52 -0.646675 12 H s 30 0.610507 6 C s + 45 0.591517 10 C s 20 -0.482458 3 H s + 35 -0.474711 7 H s 31 0.472260 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.615544D-01 + MO Center= -3.8D-01, -7.9D-01, 5.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.078271 5 H s 22 -0.973101 4 H s + 8 0.931680 1 C py 35 0.919449 7 H s + 32 0.688155 6 C py 37 -0.652786 8 H s + 33 -0.381454 6 C pz 7 -0.265739 1 C px + 4 0.255466 1 C py 47 0.236756 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.665382D-01 + MO Center= -1.0D-01, 4.4D-01, 1.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.928757 11 H s 52 -0.845981 12 H s + 7 0.814285 1 C px 46 0.747504 10 C px + 22 0.664672 4 H s 35 0.636842 7 H s + 37 -0.549149 8 H s 15 -0.433730 2 C s + 24 -0.435668 5 H s 16 0.411705 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.783835D-01 + MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.779782 1 C s 20 -1.176525 3 H s + 30 -0.875256 6 C s 37 0.672661 8 H s + 35 0.666586 7 H s 45 -0.636134 10 C s + 24 -0.628151 5 H s 52 0.604563 12 H s + 22 -0.499293 4 H s 15 -0.496641 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.026325D-01 + MO Center= 2.9D-01, -3.7D-01, 8.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.647458 6 C s 20 -0.932827 3 H s + 37 -0.916044 8 H s 35 -0.889116 7 H s + 9 -0.816784 1 C pz 45 -0.753896 10 C s + 15 -0.738145 2 C s 50 0.565556 11 H s + 24 0.529362 5 H s 52 0.490089 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.074471D-01 + MO Center= -5.9D-01, 5.4D-01, -4.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.626453 10 C s 20 -0.987163 3 H s + 50 -0.957854 11 H s 9 -0.915241 1 C pz + 52 -0.876650 12 H s 22 0.741608 4 H s + 24 0.562485 5 H s 30 -0.489740 6 C s + 37 0.370564 8 H s 18 0.365608 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.461808D-01 + MO Center= -2.3D-01, -2.8D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.700776 2 C s 6 -1.151134 1 C s + 31 0.912147 6 C px 7 -0.904680 1 C px + 45 -0.865893 10 C s 8 -0.734781 1 C py + 30 -0.678963 6 C s 35 0.576994 7 H s + 37 -0.551713 8 H s 17 -0.442774 2 C py + + Vector 26 Occ=0.000000D+00 E= 2.480315D-01 + MO Center= 1.8D-01, 4.4D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.119537 11 H s 46 0.908620 10 C px + 52 -0.901598 12 H s 32 -0.879100 6 C py + 37 0.880229 8 H s 35 -0.801362 7 H s + 24 0.772101 5 H s 22 -0.699756 4 H s + 15 0.612902 2 C s 8 0.555129 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.532554D-01 + MO Center= 3.7D-01, 1.5D-01, 5.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.356548 2 C px 30 -1.438846 6 C s + 15 1.319593 2 C s 46 -1.298516 10 C px + 32 -1.234780 6 C py 31 1.069033 6 C px + 52 0.973018 12 H s 50 -0.960785 11 H s + 6 0.946947 1 C s 7 0.861402 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.071020D-01 + MO Center= 1.6D-01, 9.2D-01, -6.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.819849 2 C py 47 2.362144 10 C py + 45 -2.347007 10 C s 15 1.416534 2 C s + 31 -1.268264 6 C px 37 0.784681 8 H s + 30 0.777436 6 C s 7 0.691627 1 C px + 52 -0.545046 12 H s 8 -0.525532 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.473198D-01 + MO Center= -2.4D-01, -3.8D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.576061 1 C py 31 0.519264 6 C px + 7 -0.462314 1 C px 27 -0.443643 6 C px + 43 0.391033 10 C py 3 0.382973 1 C px + 21 -0.381728 4 H s 47 -0.377037 10 C py + 4 -0.361805 1 C py 23 0.313947 5 H s + + + center of mass + -------------- + x = -0.01233569 y = 0.10591325 z = 0.04575519 + + moments of inertia (a.u.) + ------------------ + 195.954292985823 -11.506507238362 5.054371966666 + -11.506507238362 213.993563072066 21.714359063049 + 5.054371966666 21.714359063049 378.724172916905 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.250778 0.361628 0.361628 -0.974034 + 1 0 1 0 -0.257406 -1.493475 -1.493475 2.729543 + 1 0 0 1 -0.012771 -0.627453 -0.627453 1.242136 + + 2 2 0 0 -19.499820 -73.968830 -73.968830 128.437839 + 2 1 1 0 0.878429 -3.979824 -3.979824 8.838077 + 2 1 0 1 0.106993 1.714224 1.714224 -3.321456 + 2 0 2 0 -20.879373 -67.973492 -67.973492 115.067611 + 2 0 1 1 -0.453734 6.503212 6.503212 -13.460157 + 2 0 0 2 -20.609869 -17.549239 -17.549239 14.488609 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.426253 -1.281131 0.265744 0.001554 -0.002493 -0.000931 + 2 C 0.028296 0.225003 0.094017 0.011011 -0.020105 -0.004286 + 3 H -2.958822 -1.968812 -1.612011 0.000911 0.000985 -0.000334 + 4 H -3.941950 -0.074857 0.959062 0.002736 -0.001316 -0.001238 + 5 H -2.248811 -2.928403 1.501753 -0.002079 -0.001261 -0.001681 + 6 C 2.385500 -1.199392 0.154269 -0.002169 0.000475 0.024535 + 7 H 2.444515 -2.868710 1.380117 0.002810 0.005646 0.020767 + 8 H 4.077202 -0.046927 0.215780 -0.001080 -0.000511 -0.000089 + 9 H 1.001184 -0.184555 -2.327021 -0.029748 0.039245 -0.028743 + 10 C 0.061185 2.790854 -0.293420 0.003594 -0.007016 -0.018863 + 11 H -1.541699 3.908803 0.210802 0.011001 -0.007710 0.011254 + 12 H 1.901974 3.680999 -0.410004 0.001458 -0.005939 -0.000391 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.212182 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 446.1 + Time prior to 1st pass: 446.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.845D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2117600326 -2.76D+02 1.11D-04 9.13D-06 446.8 + d= 0,ls=0.0,diis 2 -156.2117625649 -2.53D-06 3.52D-05 2.23D-07 447.1 + d= 0,ls=0.0,diis 3 -156.2117625559 9.02D-09 1.79D-05 6.33D-07 447.4 + d= 0,ls=0.0,diis 4 -156.2117626518 -9.58D-08 6.33D-06 5.46D-08 447.7 + d= 0,ls=0.0,diis 5 -156.2117626604 -8.62D-09 1.92D-06 6.46D-09 448.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2117626614 -1.05D-09 6.77D-07 2.76D-10 448.3 + d= 0,ls=0.0,diis 7 -156.2117626615 -7.18D-11 1.64D-07 1.94D-11 448.6 + + + Total DFT energy = -156.211762661507 + One electron energy = -446.221995498941 + Coulomb energy = 194.293585883452 + Exchange-Corr. energy = -24.523599207091 + Nuclear repulsion energy = 120.240246161072 + + Numeric. integr. density = 31.999993407794 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008692D+01 + MO Center= 1.3D+00, -6.2D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985566 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.367750D-01 + MO Center= 6.0D-02, 1.0D-01, -7.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451660 2 C s 6 0.189305 1 C s + 10 -0.175000 2 C s 45 0.172443 10 C s + 11 0.165888 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.018756D-01 + MO Center= -8.1D-01, -3.6D-01, 6.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564264 1 C s 45 -0.204552 10 C s + 1 -0.186306 1 C s 2 0.177049 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.643660D-01 + MO Center= 5.3D-01, 2.7D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.401242 6 C s 45 -0.400534 10 C s + 13 -0.175089 2 C py 26 0.160557 6 C s + 25 -0.156597 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.322256D-01 + MO Center= 2.7D-01, 3.9D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468700 2 C s 45 -0.324999 10 C s + 30 -0.293970 6 C s 43 -0.178827 10 C py + 6 -0.168040 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.744970D-01 + MO Center= -1.8D-01, 2.9D-02, -4.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.183965 1 C px 42 -0.155820 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.479757D-01 + MO Center= 4.5D-02, -3.7D-02, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216195 1 C py 27 0.205042 6 C px + 30 0.193093 6 C s 13 0.155374 2 C py + 42 -0.154239 10 C px 8 0.152610 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.315187D-01 + MO Center= -6.1D-01, -3.5D-01, 4.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.271167 1 C pz 9 0.211150 1 C pz + 28 0.168044 6 C py 19 -0.159754 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.810518D-01 + MO Center= -2.3D-01, -3.6D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.178330 6 C py 5 0.175275 1 C pz + 27 0.172044 6 C px 23 0.170009 5 H s + 24 0.169102 5 H s 43 -0.164030 10 C py + 12 -0.161025 2 C px 13 0.151556 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.744057D-01 + MO Center= 1.0D-01, 1.5D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.230460 10 C px 4 0.202784 1 C py + 28 -0.194700 6 C py 46 0.169628 10 C px + 8 0.163107 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.570547D-01 + MO Center= 4.2D-02, 2.4D-01, 1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.225733 1 C px 12 -0.223744 2 C px + 42 0.193958 10 C px 7 0.178256 1 C px + 27 0.174094 6 C px 52 0.159308 12 H s + 37 0.156533 8 H s 46 0.154933 10 C px + 16 -0.151114 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.419743D-01 + MO Center= -5.5D-02, 1.2D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.241208 2 C py 43 -0.203429 10 C py + 39 -0.201031 9 H s 17 0.180923 2 C py + 20 0.156743 3 H s 29 0.153697 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.657541D-01 + MO Center= 6.3D-01, 2.9D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.415822 10 C pz 33 0.409304 6 C pz + 29 0.309006 6 C pz 44 -0.308105 10 C pz + 18 0.186057 2 C pz 32 0.177053 6 C py + 39 0.172493 9 H s 28 0.156832 6 C py + + Vector 17 Occ=0.000000D+00 E=-1.903034D-02 + MO Center= 3.2D-01, 5.5D-01, -7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.823330 9 H s 45 -0.540046 10 C s + 48 0.470941 10 C pz 33 0.304941 6 C pz + 44 0.284764 10 C pz 30 -0.270720 6 C s + 38 0.244463 9 H s 50 0.216957 11 H s + 29 0.214025 6 C pz 6 -0.151403 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.371745D-02 + MO Center= 2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.798910 2 C pz 39 0.756850 9 H s + 20 0.500473 3 H s 33 -0.403538 6 C pz + 14 0.399379 2 C pz 15 -0.372192 2 C s + 6 -0.192849 1 C s 9 0.184972 1 C pz + 29 -0.179432 6 C pz 30 0.166027 6 C s + + Vector 19 Occ=0.000000D+00 E= 1.286535D-01 + MO Center= -3.9D-01, -8.3D-02, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.439078 1 C s 22 -0.861971 4 H s + 24 -0.858124 5 H s 52 -0.683867 12 H s + 37 -0.645674 8 H s 45 0.610278 10 C s + 30 0.591634 6 C s 47 0.500729 10 C py + 20 -0.482578 3 H s 50 -0.475140 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.616404D-01 + MO Center= -9.8D-01, 2.3D-01, 3.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.089800 4 H s 24 -0.970462 5 H s + 50 0.909148 11 H s 8 -0.714101 1 C py + 7 0.697057 1 C px 46 0.695914 10 C px + 52 -0.653497 12 H s 47 -0.311958 10 C py + 48 -0.202919 10 C pz 3 0.197253 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.665041D-01 + MO Center= 2.5D-01, -1.6D-01, 2.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.932099 7 H s 37 -0.840658 8 H s + 8 0.739209 1 C py 24 0.652420 5 H s + 50 0.645871 11 H s 32 0.641201 6 C py + 52 -0.549795 12 H s 46 0.495833 10 C px + 15 -0.442137 2 C s 22 -0.436838 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.783513D-01 + MO Center= -5.2D-01, -4.2D-02, -2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777567 1 C s 20 -1.177958 3 H s + 45 -0.871495 10 C s 50 0.669425 11 H s + 52 0.670277 12 H s 30 -0.636641 6 C s + 22 -0.613607 4 H s 37 0.614118 8 H s + 24 -0.513262 5 H s 15 -0.496670 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.028201D-01 + MO Center= -2.3D-01, 5.1D-01, -7.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.646405 10 C s 20 -0.936263 3 H s + 52 -0.915579 12 H s 50 -0.890112 11 H s + 9 -0.833636 1 C pz 30 -0.749136 6 C s + 15 -0.733982 2 C s 35 0.561510 7 H s + 22 0.532252 4 H s 37 0.490052 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.072895D-01 + MO Center= 1.4D-01, -6.9D-01, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.630538 6 C s 20 -0.983819 3 H s + 35 -0.958999 7 H s 9 -0.927937 1 C pz + 37 -0.878102 8 H s 24 0.739834 5 H s + 22 0.561013 4 H s 45 -0.494768 10 C s + 52 0.371220 12 H s 16 -0.344666 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.461567D-01 + MO Center= -4.3D-01, 2.3D-02, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.728937 2 C s 6 -1.151444 1 C s + 7 -1.041997 1 C px 30 -0.871197 6 C s + 45 -0.709668 10 C s 47 0.665334 10 C py + 16 -0.615247 2 C px 46 0.588364 10 C px + 50 0.540064 11 H s 8 -0.510452 1 C py + + Vector 26 Occ=0.000000D+00 E= 2.480801D-01 + MO Center= 3.9D-01, 1.2D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.102623 7 H s 37 -0.906792 8 H s + 52 0.910092 12 H s 50 -0.828756 11 H s + 46 -0.820575 10 C px 22 0.768789 4 H s + 32 0.769005 6 C py 24 -0.714106 5 H s + 8 -0.704458 1 C py 45 -0.518578 10 C s + + Vector 27 Occ=0.000000D+00 E= 3.532735D-01 + MO Center= 2.7D-01, 3.3D-01, 2.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.758504 2 C py 16 1.595157 2 C px + 47 1.538168 10 C py 45 -1.439596 10 C s + 32 -1.420897 6 C py 15 1.323197 2 C s + 7 1.132847 1 C px 37 0.971878 8 H s + 35 -0.959533 7 H s 6 0.945351 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.069862D-01 + MO Center= 8.3D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.338406 6 C s 31 2.225472 6 C px + 16 2.203211 2 C px 17 -1.824693 2 C py + 15 1.404634 2 C s 47 -0.989236 10 C py + 32 -0.874244 6 C py 8 0.841515 1 C py + 46 -0.795142 10 C px 45 0.781685 10 C s + + Vector 29 Occ=0.000000D+00 E= 6.473184D-01 + MO Center= -4.9D-01, 5.3D-02, -1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.643271 1 C py 4 -0.482821 1 C py + 46 -0.465861 10 C px 31 0.405543 6 C px + 27 -0.390544 6 C px 23 0.383037 5 H s + 42 0.366004 10 C px 47 -0.331195 10 C py + 43 0.315626 10 C py 21 -0.312108 4 H s + + + center of mass + -------------- + x = -0.00091559 y = 0.08602687 z = 0.04632529 + + moments of inertia (a.u.) + ------------------ + 196.977780402732 -13.371159706006 -2.407245442091 + -13.371159706006 217.636035173866 34.721454761257 + -2.407245442091 34.721454761257 374.163426127870 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.343857 0.252652 0.252652 -0.849160 + 1 0 1 0 -0.101503 -1.302016 -1.302016 2.502528 + 1 0 0 1 -0.040787 -0.616312 -0.616312 1.191837 + + 2 2 0 0 -19.623307 -73.640308 -73.640308 127.657308 + 2 1 1 0 0.850515 -4.593483 -4.593483 10.037481 + 2 1 0 1 -0.426818 -0.655444 -0.655444 0.884071 + 2 0 2 0 -20.434494 -66.819543 -66.819543 113.204591 + 2 0 1 1 0.385223 10.637222 10.637222 -20.889222 + 2 0 0 2 -20.909503 -19.008975 -19.008975 17.108446 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.426309 -1.281200 0.265627 -0.001201 0.002206 -0.001715 + 2 C 0.113639 0.078760 0.114798 -0.010934 0.017368 -0.010348 + 3 H -3.010618 -1.883995 -1.625834 0.001371 0.000243 -0.000220 + 4 H -3.920115 -0.066669 1.018039 -0.001867 -0.001619 -0.001623 + 5 H -2.256776 -2.956870 1.447464 0.000384 0.002592 -0.001897 + 6 C 2.375797 -1.165860 0.389037 -0.001473 0.001516 -0.020127 + 7 H 2.452228 -2.913298 1.396209 -0.002644 0.015726 0.007197 + 8 H 4.074212 -0.033194 0.226068 -0.004309 0.003828 -0.002129 + 9 H 0.612449 0.474401 -2.444524 0.022575 -0.049866 -0.013365 + 10 C 0.072009 2.754787 -0.534968 -0.004192 0.003819 0.023538 + 11 H -1.504650 3.877594 0.202043 0.003212 0.004939 0.020702 + 12 H 1.893291 3.685634 -0.434589 -0.000924 -0.000752 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.211763 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 449.3 + Time prior to 1st pass: 449.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.868D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 32.000039244751 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2897667480 -2.77D+02 6.92D-05 8.85D-06 450.1 + Grid integrated density: 32.000039227086 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2897687691 -2.02D-06 2.76D-05 5.08D-07 450.4 + Grid integrated density: 32.000039226237 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2897687336 3.55D-08 1.50D-05 8.72D-07 450.7 + Grid integrated density: 32.000039226056 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2897688485 -1.15D-07 2.84D-06 2.66D-08 451.0 + Grid integrated density: 32.000039225831 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2897688516 -3.06D-09 1.09D-06 3.31D-09 451.3 + Grid integrated density: 32.000039225802 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2897688521 -4.52D-10 2.55D-07 1.01D-10 451.6 + Grid integrated density: 32.000039225816 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2897688521 -1.59D-11 1.01D-07 6.52D-12 451.9 + + + Total DFT energy = -156.289768852066 + One electron energy = -447.355954921137 + Coulomb energy = 194.909691092343 + Exchange-Corr. energy = -24.564112030849 + Nuclear repulsion energy = 120.720607007576 + + Numeric. integr. density = 32.000039225816 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008780D+01 + MO Center= 1.2D+00, -5.9D-01, 2.7D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985461 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.261364D-01 + MO Center= 5.4D-02, 1.4D-01, -3.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.382171 2 C s 45 0.238390 10 C s + 6 0.191209 1 C s 10 -0.167381 2 C s + 11 0.165335 2 C s 30 0.158234 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.975043D-01 + MO Center= -8.0D-01, -2.7D-01, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562542 1 C s 45 -0.279155 10 C s + 1 -0.184038 1 C s 2 0.174131 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.717032D-01 + MO Center= 5.6D-01, 1.7D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415822 6 C s 45 -0.401251 10 C s + 26 0.169643 6 C s 25 -0.163678 6 C s + 13 -0.150261 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.212924D-01 + MO Center= 2.4D-01, 3.1D-01, 5.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468848 2 C s 45 -0.276454 10 C s + 30 -0.266876 6 C s 43 -0.194873 10 C py + 6 -0.180345 1 C s 27 -0.150951 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.692751D-01 + MO Center= -1.1D-01, 2.5D-01, -8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.156862 1 C px 43 0.151830 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.466192D-01 + MO Center= 1.4D-01, -4.6D-02, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.214458 1 C py 27 0.200544 6 C px + 30 0.186701 6 C s 12 -0.185424 2 C px + 42 -0.186281 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.298367D-01 + MO Center= -2.2D-01, -2.8D-01, 7.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222859 6 C py 5 0.185439 1 C pz + 21 0.157821 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.910588D-01 + MO Center= -6.4D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.288885 1 C pz 9 0.232417 1 C pz + 19 -0.195215 3 H s 20 -0.182312 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.732722D-01 + MO Center= -1.8D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.211423 1 C py 27 -0.194650 6 C px + 3 -0.183023 1 C px 21 0.175206 4 H s + 8 0.172765 1 C py 22 0.170556 4 H s + 36 -0.164575 8 H s 37 -0.160347 8 H s + 23 -0.154764 5 H s 42 0.151740 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.521377D-01 + MO Center= -6.3D-02, 4.7D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.238974 2 C px 42 -0.234300 10 C px + 3 -0.214054 1 C px 52 -0.207416 12 H s + 46 -0.186698 10 C px 51 -0.184665 12 H s + 7 -0.167873 1 C px 4 -0.156971 1 C py + 27 -0.154092 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.240326D-01 + MO Center= 8.6D-02, 3.5D-01, -9.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280625 2 C py 17 0.210694 2 C py + 44 0.209070 10 C pz 43 -0.195877 10 C py + 48 0.179187 10 C pz 39 -0.175298 9 H s + 29 0.152774 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.124914D-01 + MO Center= 6.0D-01, -3.6D-02, -3.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.356433 6 C pz 18 0.316853 2 C pz + 29 0.313726 6 C pz 14 0.269000 2 C pz + 48 -0.233636 10 C pz 44 -0.211918 10 C pz + 39 0.195866 9 H s 32 0.162683 6 C py + 28 0.150091 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.458358D-02 + MO Center= 3.7D-01, -2.6D-01, 2.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.675238 2 C pz 33 -0.559982 6 C pz + 20 0.448941 3 H s 39 0.396633 9 H s + 14 0.374204 2 C pz 29 -0.275416 6 C pz + 32 -0.216397 6 C py 30 0.184602 6 C s + 6 -0.180815 1 C s 9 0.173214 1 C pz + + Vector 18 Occ=0.000000D+00 E= 6.381837D-02 + MO Center= -9.5D-02, 9.1D-01, -8.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.090214 9 H s 45 -1.026145 10 C s + 50 0.551448 11 H s 48 0.541400 10 C pz + 6 -0.393804 1 C s 22 0.303697 4 H s + 20 0.275348 3 H s 15 -0.246784 2 C s + 30 -0.247525 6 C s 44 0.234718 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.351387D-01 + MO Center= 5.5D-02, -9.0D-02, 1.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.337888 1 C s 24 -0.954755 5 H s + 52 -0.872772 12 H s 37 -0.720942 8 H s + 30 0.633990 6 C s 22 -0.558394 4 H s + 31 0.502582 6 C px 35 -0.460836 7 H s + 47 0.427797 10 C py 20 -0.416160 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.632101D-01 + MO Center= -4.5D-01, 9.3D-01, -1.0D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.118181 11 H s 22 0.904346 4 H s + 46 0.852349 10 C px 52 -0.783702 12 H s + 7 0.645325 1 C px 39 -0.599958 9 H s + 48 -0.528249 10 C pz 35 0.411214 7 H s + 37 -0.331841 8 H s 47 -0.312225 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.691832D-01 + MO Center= -1.8D-01, -6.3D-01, 4.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.995018 5 H s 8 0.949040 1 C py + 22 -0.878653 4 H s 35 0.867302 7 H s + 37 -0.817810 8 H s 32 0.672837 6 C py + 47 0.344196 10 C py 45 -0.287624 10 C s + 33 -0.281862 6 C pz 4 0.260347 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.795656D-01 + MO Center= -7.1D-01, 8.8D-02, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.692662 1 C s 20 -1.153876 3 H s + 45 -0.897801 10 C s 50 0.855931 11 H s + 22 -0.693354 4 H s 52 0.572591 12 H s + 30 -0.546437 6 C s 37 0.522818 8 H s + 47 -0.467318 10 C py 24 -0.460560 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.009735D-01 + MO Center= 8.6D-01, 4.7D-01, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.499532 10 C s 30 1.483388 6 C s + 52 1.021259 12 H s 35 -0.965389 7 H s + 37 -0.927509 8 H s 50 0.756645 11 H s + 15 0.484902 2 C s 48 -0.460142 10 C pz + 17 0.430230 2 C py 20 0.358807 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.088495D-01 + MO Center= -9.6D-01, -6.7D-01, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.325596 3 H s 9 1.229001 1 C pz + 30 -0.930109 6 C s 24 -0.831000 5 H s + 22 -0.820202 4 H s 35 0.510645 7 H s + 15 0.474169 2 C s 37 0.433456 8 H s + 39 -0.403898 9 H s 18 -0.389127 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.392569D-01 + MO Center= 1.1D-01, -1.6D-01, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.056532 7 H s 24 -0.950821 5 H s + 52 0.806284 12 H s 22 0.783128 4 H s + 46 -0.780409 10 C px 50 -0.731030 11 H s + 8 -0.705045 1 C py 37 -0.672345 8 H s + 32 0.634110 6 C py 45 -0.624588 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.562546D-01 + MO Center= -4.9D-01, -9.0D-03, 5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.855389 2 C s 6 -1.232716 1 C s + 7 -1.073742 1 C px 47 0.935924 10 C py + 45 -0.856698 10 C s 16 -0.743206 2 C px + 30 -0.717648 6 C s 8 -0.586410 1 C py + 31 0.418640 6 C px 46 0.394393 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.442934D-01 + MO Center= 3.2D-01, 1.8D-01, 5.3D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.869954 2 C py 45 -1.441005 10 C s + 47 1.417426 10 C py 32 -1.387665 6 C py + 16 1.349713 2 C px 7 1.165152 1 C px + 37 1.169821 8 H s 6 1.054557 1 C s + 35 -1.034096 7 H s 15 0.719965 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.157679D-01 + MO Center= 9.9D-01, -4.3D-01, 2.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.896439 6 C s 16 -2.631309 2 C px + 31 -2.461582 6 C px 15 -2.213286 2 C s + 17 1.476688 2 C py 32 1.153879 6 C py + 8 -0.871548 1 C py 46 0.771557 10 C px + 52 -0.646773 12 H s 47 0.574505 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.484577D-01 + MO Center= -5.7D-01, 2.5D-01, -9.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.600814 1 C py 4 -0.486036 1 C py + 47 -0.485081 10 C py 46 -0.458277 10 C px + 42 0.415406 10 C px 23 0.364205 5 H s + 27 -0.331178 6 C px 43 0.322660 10 C py + 51 0.312754 12 H s 21 -0.300820 4 H s + + + center of mass + -------------- + x = -0.01001222 y = 0.08015933 z = 0.06338340 + + moments of inertia (a.u.) + ------------------ + 195.182514451078 -15.617016259271 -6.922239274154 + -15.617016259271 220.685172474967 43.617088202853 + -6.922239274154 43.617088202853 364.437112613194 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.233688 0.514713 0.514713 -1.263113 + 1 0 1 0 0.023383 -1.321708 -1.321708 2.666799 + 1 0 0 1 -0.022352 -0.781324 -0.781324 1.540297 + + 2 2 0 0 -19.365359 -72.763466 -72.763466 126.161574 + 2 1 1 0 0.543069 -5.354075 -5.354075 11.251218 + 2 1 0 1 -0.315233 -1.969618 -1.969618 3.624002 + 2 0 2 0 -19.611969 -64.751753 -64.751753 109.891537 + 2 0 1 1 0.357795 13.364325 13.364325 -26.370855 + 2 0 0 2 -21.112582 -20.685274 -20.685274 20.257966 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.423498 -1.279821 0.267456 -0.001859 0.002983 -0.006184 + 2 C 0.119261 0.038106 0.268268 -0.006039 0.014040 -0.031985 + 3 H -3.039552 -1.775855 -1.657252 -0.003185 -0.002064 -0.000701 + 4 H -3.906727 -0.091958 1.083520 -0.000586 -0.000622 -0.002284 + 5 H -2.259995 -3.013630 1.351549 0.003559 0.006138 -0.002636 + 6 C 2.345179 -1.110322 0.518481 -0.000654 0.000872 -0.022946 + 7 H 2.450270 -2.927903 1.386657 -0.005574 0.016361 0.005084 + 8 H 4.058945 -0.004580 0.282056 -0.002532 0.004416 -0.002567 + 9 H 0.308221 1.150998 -2.584475 0.027211 -0.084377 -0.001973 + 10 C 0.078608 2.655456 -0.718060 -0.008751 0.023432 0.031837 + 11 H -1.459171 3.838250 0.150033 -0.002176 0.013304 0.032619 + 12 H 1.867597 3.670957 -0.488661 0.000587 0.005517 0.001737 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.289769 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 452.5 + Time prior to 1st pass: 452.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.935D+05 #integrals = 8.853D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 31.999961603121 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3466352184 -2.77D+02 1.23D-04 2.82D-05 453.3 + Grid integrated density: 31.999961621847 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3466403348 -5.12D-06 4.46D-05 2.21D-06 453.5 + Grid integrated density: 31.999961622047 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3466403393 -4.51D-09 2.26D-05 2.37D-06 453.9 + Grid integrated density: 31.999961622131 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3466406353 -2.96D-07 4.33D-06 7.73D-08 454.2 + Grid integrated density: 31.999961622157 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3466406446 -9.34D-09 1.14D-06 4.14D-09 454.5 + Grid integrated density: 31.999961622281 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3466406452 -5.82D-10 2.17D-07 8.23D-11 454.7 + Grid integrated density: 31.999961622254 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3466406452 -1.19D-11 9.75D-08 8.32D-12 455.0 + + + Total DFT energy = -156.346640645227 + One electron energy = -447.223281744834 + Coulomb energy = 194.889099423222 + Exchange-Corr. energy = -24.609320456754 + Nuclear repulsion energy = 120.596862133139 + + Numeric. integr. density = 31.999961622254 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009375D+01 + MO Center= 1.2D+00, -5.6D-01, 3.3D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985324 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.148670D-01 + MO Center= 3.6D-02, 1.2D-01, -3.8D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.343681 2 C s 45 0.255147 10 C s + 6 0.210833 1 C s 30 0.181590 6 C s + 11 0.168282 2 C s 10 -0.163537 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.938976D-01 + MO Center= -7.6D-01, -1.1D-01, -4.6D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542815 1 C s 45 -0.349712 10 C s + 1 -0.176987 1 C s 2 0.167183 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.769921D-01 + MO Center= 5.0D-01, 1.3D-01, 5.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415543 6 C s 45 -0.384858 10 C s + 26 0.172390 6 C s 25 -0.164984 6 C s + 12 0.151595 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.162868D-01 + MO Center= 3.0D-01, 1.7D-02, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475109 2 C s 30 -0.270177 6 C s + 45 -0.225764 10 C s 6 -0.187065 1 C s + 27 -0.182960 6 C px 43 -0.164991 10 C py + 3 0.151486 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.586222D-01 + MO Center= -5.3D-02, 4.2D-01, -9.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.189540 10 C py 49 0.162459 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451681D-01 + MO Center= 2.3D-01, -6.7D-02, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.214523 2 C px 4 -0.192843 1 C py + 42 0.193315 10 C px 27 -0.176394 6 C px + 28 0.162477 6 C py 30 -0.160596 6 C s + 16 0.155402 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.392107D-01 + MO Center= -8.4D-02, 3.4D-02, -2.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.206090 10 C pz 28 0.193720 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.929808D-01 + MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.325513 1 C pz 9 0.259237 1 C pz + 19 -0.216056 3 H s 20 -0.201059 3 H s + 44 -0.160520 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721434D-01 + MO Center= -3.4D-01, -4.1D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.213069 1 C py 27 0.211535 6 C px + 3 0.205281 1 C px 23 0.178167 5 H s + 8 -0.174567 1 C py 21 -0.166235 4 H s + 22 -0.164370 4 H s 24 0.162917 5 H s + 7 0.158418 1 C px 36 0.156320 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.519910D-01 + MO Center= -5.4D-02, 7.2D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.274351 10 C px 12 -0.240781 2 C px + 46 0.225841 10 C px 52 0.215891 12 H s + 51 0.201294 12 H s 3 0.195088 1 C px + 27 0.152783 6 C px 7 0.151816 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.264218D-01 + MO Center= 2.1D-01, 2.0D-01, -5.3D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.293736 2 C py 43 -0.228027 10 C py + 17 0.211139 2 C py 44 0.193236 10 C pz + 35 0.174225 7 H s 28 -0.170756 6 C py + 47 -0.171583 10 C py 48 0.157413 10 C pz + 34 0.152484 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.351819D-01 + MO Center= 5.6D-01, -2.0D-01, 1.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.354290 6 C pz 29 0.325600 6 C pz + 18 0.321706 2 C pz 14 0.301347 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.794492D-02 + MO Center= 4.1D-01, -2.5D-01, 1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.618119 2 C pz 33 -0.593067 6 C pz + 20 0.411397 3 H s 14 0.362971 2 C pz + 39 0.310154 9 H s 29 -0.303100 6 C pz + 32 -0.226240 6 C py 17 0.167292 2 C py + 9 0.160843 1 C pz 22 -0.161192 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.101765D-01 + MO Center= -4.3D-01, 5.9D-01, -3.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.267996 10 C s 6 1.048335 1 C s + 39 -0.860414 9 H s 50 -0.734882 11 H s + 22 -0.659296 4 H s 20 -0.576058 3 H s + 30 0.511570 6 C s 52 -0.455927 12 H s + 37 -0.432252 8 H s 24 -0.424532 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.469687D-01 + MO Center= 1.8D-01, 3.3D-01, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.940020 5 H s 52 0.928012 12 H s + 46 -0.761541 10 C px 37 0.640809 8 H s + 39 -0.633034 9 H s 6 -0.615776 1 C s + 50 -0.558719 11 H s 30 -0.523447 6 C s + 31 -0.473023 6 C px 8 0.458326 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.695168D-01 + MO Center= 4.4D-01, -4.3D-01, 3.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029224 7 H s 37 -0.886046 8 H s + 24 0.841019 5 H s 32 0.746598 6 C py + 8 0.699945 1 C py 52 -0.514159 12 H s + 50 0.436569 11 H s 46 0.382787 10 C px + 33 -0.325920 6 C pz 48 -0.321975 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.792315D-01 + MO Center= -1.0D+00, 3.6D-01, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.525903 1 C s 22 -1.368087 4 H s + 45 -1.205480 10 C s 39 0.962481 9 H s + 52 0.697603 12 H s 20 -0.578556 3 H s + 7 -0.512222 1 C px 48 0.456921 10 C pz + 8 0.372938 1 C py 46 -0.303028 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.833923D-01 + MO Center= -4.6D-01, 1.4D-01, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.086606 1 C s 20 -1.057625 3 H s + 50 1.054768 11 H s 30 -0.755803 6 C s + 48 -0.640580 10 C pz 37 0.630371 8 H s + 39 -0.590439 9 H s 24 -0.574903 5 H s + 47 -0.569667 10 C py 9 -0.545934 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.016726D-01 + MO Center= 7.7D-01, 1.2D-01, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.650387 6 C s 45 -1.162221 10 C s + 35 -1.014888 7 H s 37 -0.946246 8 H s + 52 0.879098 12 H s 50 0.619051 11 H s + 48 -0.472695 10 C pz 6 -0.456114 1 C s + 22 0.446809 4 H s 17 0.421508 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.110491D-01 + MO Center= -1.1D+00, 7.1D-02, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.261414 3 H s 9 1.100183 1 C pz + 39 -0.823815 9 H s 50 0.813001 11 H s + 22 -0.774724 4 H s 48 -0.698991 10 C pz + 24 -0.566463 5 H s 45 -0.505151 10 C s + 15 0.498534 2 C s 52 0.390116 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.356644D-01 + MO Center= 3.6D-02, -1.7D-01, 3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.075420 5 H s 35 -0.950001 7 H s + 52 -0.862574 12 H s 46 0.786499 10 C px + 8 0.732563 1 C py 22 -0.720828 4 H s + 45 0.718414 10 C s 50 0.677937 11 H s + 37 0.610739 8 H s 7 -0.561736 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.601556D-01 + MO Center= -4.1D-01, 8.1D-02, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.866443 2 C s 6 -1.138645 1 C s + 47 1.058314 10 C py 45 -1.046752 10 C s + 7 -1.035282 1 C px 30 -0.720870 6 C s + 16 -0.679617 2 C px 8 -0.561475 1 C py + 39 0.381625 9 H s 52 -0.371974 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.421776D-01 + MO Center= 2.6D-01, 9.3D-02, 2.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.878750 2 C py 32 -1.368797 6 C py + 45 -1.329290 10 C s 16 1.313430 2 C px + 47 1.261699 10 C py 7 1.222446 1 C px + 37 1.192233 8 H s 6 1.126493 1 C s + 35 -1.085058 7 H s 18 -0.532050 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.255330D-01 + MO Center= 1.0D+00, -4.4D-01, 2.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.972306 6 C s 16 2.713708 2 C px + 31 2.538002 6 C px 15 2.353748 2 C s + 17 -1.394755 2 C py 32 -1.209557 6 C py + 8 0.898330 1 C py 46 -0.766752 10 C px + 52 0.627927 12 H s 24 0.545271 5 H s + + Vector 29 Occ=0.000000D+00 E= 6.498977D-01 + MO Center= -5.9D-01, 3.2D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.626026 1 C py 46 -0.514881 10 C px + 47 -0.501213 10 C py 4 -0.497113 1 C py + 42 0.442660 10 C px 15 -0.361589 2 C s + 23 0.359597 5 H s 51 0.343559 12 H s + 27 -0.299240 6 C px 43 0.299183 10 C py + + + center of mass + -------------- + x = -0.02189359 y = 0.09374915 z = 0.06215282 + + moments of inertia (a.u.) + ------------------ + 199.688096058424 -15.974983337500 -10.998506412787 + -15.974983337500 222.716270738687 50.038985026174 + -10.998506412787 50.038985026174 362.920158749411 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.178750 0.793887 0.793887 -1.766524 + 1 0 1 0 0.038998 -1.645787 -1.645787 3.330571 + 1 0 0 1 -0.073667 -0.740522 -0.740522 1.407376 + + 2 2 0 0 -19.184469 -72.053394 -72.053394 124.922319 + 2 1 1 0 0.411187 -5.422265 -5.422265 11.255716 + 2 1 0 1 -0.143218 -3.182715 -3.182715 6.222212 + 2 0 2 0 -19.406088 -65.264020 -65.264020 111.121952 + 2 0 1 1 -0.038926 15.384247 15.384247 -30.807421 + 2 0 0 2 -20.752043 -21.760783 -21.760783 22.769523 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.407935 -1.297766 0.270851 -0.001136 0.002217 -0.005173 + 2 C 0.118513 0.039540 0.268240 -0.002607 0.004312 -0.011875 + 3 H -3.106983 -1.651746 -1.660198 -0.003929 -0.002196 -0.001020 + 4 H -3.849212 -0.164476 1.226534 0.000825 -0.000264 -0.002335 + 5 H -2.218857 -3.108264 1.221733 0.003009 0.005345 -0.002320 + 6 C 2.336109 -1.067229 0.616009 -0.002657 0.002236 -0.015431 + 7 H 2.447004 -2.938187 1.387375 -0.005100 0.011495 0.002783 + 8 H 4.062431 0.014047 0.376247 -0.002171 0.003197 -0.002338 + 9 H -0.097306 1.788539 -2.730433 0.017336 -0.044443 0.009453 + 10 C 0.046196 2.644483 -0.808042 -0.004185 0.006838 0.003418 + 11 H -1.408599 3.828108 0.142533 0.001517 0.007452 0.023741 + 12 H 1.847703 3.648385 -0.638770 -0.000902 0.003810 0.001096 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.346641 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 455.7 + Time prior to 1st pass: 455.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3675111154 -2.76D+02 5.21D-05 6.70D-06 456.3 + d= 0,ls=0.0,diis 2 -156.3675125649 -1.45D-06 9.77D-06 7.20D-08 456.5 + d= 0,ls=0.0,diis 3 -156.3675125754 -1.05D-08 3.64D-06 5.27D-08 456.8 + d= 0,ls=0.0,diis 4 -156.3675125820 -6.65D-09 7.11D-07 9.77D-10 457.1 + d= 0,ls=0.0,diis 5 -156.3675125821 -8.06D-11 3.28D-07 4.15D-10 457.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3675125822 -5.16D-11 9.07D-08 2.44D-11 457.7 + d= 0,ls=0.0,diis 7 -156.3675125822 -3.92D-12 2.14D-08 3.74D-13 458.0 + + + Total DFT energy = -156.367512582168 + One electron energy = -446.078736163271 + Coulomb energy = 194.318559977540 + Exchange-Corr. energy = -24.608773979598 + Nuclear repulsion energy = 120.001437583161 + + Numeric. integr. density = 31.999996632642 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009785D+01 + MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985187 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.078036D-01 + MO Center= 2.1D-02, 8.1D-02, 3.1D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332415 2 C s 45 0.249335 10 C s + 6 0.226997 1 C s 30 0.194347 6 C s + 11 0.171024 2 C s 10 -0.162620 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916800D-01 + MO Center= -6.8D-01, 9.3D-02, -8.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508735 1 C s 45 -0.411411 10 C s + 1 -0.165983 1 C s 2 0.156745 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.786967D-01 + MO Center= 4.1D-01, 4.0D-02, 6.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415295 6 C s 45 -0.346441 10 C s + 6 -0.217705 1 C s 26 0.173445 6 C s + 25 -0.164992 6 C s 12 0.162651 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.177845D-01 + MO Center= 3.5D-01, -9.5D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470786 2 C s 30 -0.277217 6 C s + 45 -0.201994 10 C s 27 -0.187901 6 C px + 6 -0.186162 1 C s 43 -0.153944 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.514589D-01 + MO Center= 3.3D-01, -1.1D-01, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.236480 6 C py 3 -0.167524 1 C px + 34 -0.152681 7 H s 13 0.151136 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.446209D-01 + MO Center= 1.3D-01, 3.6D-02, 3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.195690 2 C px 4 0.194001 1 C py + 27 0.191347 6 C px 42 -0.179716 10 C px + 51 -0.150555 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.383212D-01 + MO Center= -5.1D-01, 5.2D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.261148 10 C pz 48 0.187124 10 C pz + 38 -0.171932 9 H s 5 0.166504 1 C pz + 39 -0.150555 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.895702D-01 + MO Center= -1.0D+00, 1.3D-01, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.305100 1 C pz 9 0.243186 1 C pz + 44 -0.207263 10 C pz 19 -0.197082 3 H s + 20 -0.181911 3 H s 48 -0.167339 10 C pz + 21 0.153287 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702330D-01 + MO Center= -4.0D-01, -4.4D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.225329 1 C py 23 -0.197459 5 H s + 27 -0.191689 6 C px 3 -0.187936 1 C px + 8 0.183931 1 C py 24 -0.184612 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.576378D-01 + MO Center= 4.7D-02, 7.8D-01, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.284174 10 C px 12 -0.240801 2 C px + 46 0.236283 10 C px 52 0.190170 12 H s + 51 0.188571 12 H s 3 0.179112 1 C px + 27 0.166564 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.327834D-01 + MO Center= 2.2D-01, -6.7D-03, 6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275938 2 C py 43 -0.243873 10 C py + 17 0.191910 2 C py 47 -0.186956 10 C py + 28 -0.173434 6 C py 35 0.170418 7 H s + 4 -0.163592 1 C py 3 -0.157353 1 C px + 34 0.153339 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.405839D-01 + MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.355795 6 C pz 29 0.328296 6 C pz + 18 0.305595 2 C pz 14 0.298025 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.851207D-02 + MO Center= 4.3D-01, -2.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.600713 6 C pz 18 0.596165 2 C pz + 14 0.358103 2 C pz 20 0.342356 3 H s + 29 -0.316118 6 C pz 39 0.276695 9 H s + 32 -0.229418 6 C py 22 -0.215747 4 H s + 50 -0.206870 11 H s 17 0.193227 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.179144D-01 + MO Center= -3.8D-01, 2.9D-01, -1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231314 1 C s 45 1.233896 10 C s + 39 -0.681562 9 H s 22 -0.664083 4 H s + 50 -0.649355 11 H s 20 -0.639427 3 H s + 30 0.631264 6 C s 52 -0.627657 12 H s + 24 -0.621635 5 H s 37 -0.521730 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.541780D-01 + MO Center= -1.3D-01, 3.8D-01, -9.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.865587 12 H s 24 0.818450 5 H s + 46 -0.820898 10 C px 50 -0.674155 11 H s + 39 -0.664758 9 H s 37 0.547599 8 H s + 22 -0.537579 4 H s 8 0.527297 1 C py + 31 -0.445872 6 C px 20 -0.437484 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.687252D-01 + MO Center= 4.8D-01, -3.9D-01, 3.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.013201 7 H s 37 -0.929663 8 H s + 32 0.739965 6 C py 24 0.714880 5 H s + 8 0.666679 1 C py 52 -0.493525 12 H s + 22 -0.412649 4 H s 50 0.398388 11 H s + 46 0.365414 10 C px 6 0.360829 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.831784D-01 + MO Center= -8.8D-01, 3.0D-01, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.795327 1 C s 45 -1.512718 10 C s + 22 -0.904315 4 H s 20 -0.857599 3 H s + 39 0.748683 9 H s 24 -0.707118 5 H s + 50 0.707354 11 H s 52 0.707863 12 H s + 7 -0.329860 1 C px 47 -0.273575 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.909109D-01 + MO Center= -2.2D-01, 2.2D-01, -2.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.986769 6 C s 39 0.931172 9 H s + 48 0.761685 10 C pz 50 -0.749721 11 H s + 20 0.722363 3 H s 22 -0.702900 4 H s + 37 -0.652024 8 H s 9 0.605503 1 C pz + 35 -0.591999 7 H s 45 -0.522648 10 C s + + Vector 23 Occ=0.000000D+00 E= 1.993249D-01 + MO Center= 3.7D-01, -6.1D-02, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.540931 6 C s 35 -0.933599 7 H s + 45 -0.865020 10 C s 37 -0.860019 8 H s + 52 0.693539 12 H s 22 0.664786 4 H s + 9 -0.635070 1 C pz 50 0.590884 11 H s + 6 -0.569528 1 C s 20 -0.541014 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.087100D-01 + MO Center= -1.0D+00, 4.6D-01, -4.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.115194 3 H s 39 -1.032803 9 H s + 50 0.961308 11 H s 9 0.935920 1 C pz + 48 -0.889309 10 C pz 22 -0.836554 4 H s + 47 -0.349094 10 C py 15 0.305954 2 C s + 45 -0.252499 10 C s 52 0.250180 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354532D-01 + MO Center= 1.1D-01, -8.7D-02, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.093522 5 H s 52 -0.990478 12 H s + 35 -0.841372 7 H s 46 0.831502 10 C px + 8 0.724565 1 C py 37 0.671716 8 H s + 45 0.609677 10 C s 22 -0.603760 4 H s + 50 0.570428 11 H s 7 -0.529437 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.560160D-01 + MO Center= -3.7D-01, 1.6D-01, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.867969 2 C s 45 -1.095547 10 C s + 6 -1.089692 1 C s 47 1.054310 10 C py + 7 -0.974710 1 C px 30 -0.739435 6 C s + 16 -0.638635 2 C px 8 -0.576829 1 C py + 39 0.353619 9 H s 31 0.320527 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.448661D-01 + MO Center= 2.0D-01, 4.7D-02, 3.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.940273 2 C py 32 -1.326551 6 C py + 7 1.272263 1 C px 16 1.251494 2 C px + 45 -1.235909 10 C s 47 1.230774 10 C py + 37 1.154003 8 H s 6 1.137197 1 C s + 35 -1.105485 7 H s 31 -0.610180 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.343896D-01 + MO Center= 1.0D+00, -4.4D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.930375 6 C s 16 2.708987 2 C px + 31 2.552853 6 C px 15 2.340860 2 C s + 17 -1.370514 2 C py 32 -1.214395 6 C py + 8 0.912577 1 C py 46 -0.785692 10 C px + 18 0.684784 2 C pz 52 0.649274 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.496826D-01 + MO Center= -5.5D-01, 3.1D-01, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.628506 1 C py 46 -0.578653 10 C px + 4 -0.497165 1 C py 42 0.456790 10 C px + 47 -0.386494 10 C py 23 0.361774 5 H s + 51 0.357086 12 H s 15 -0.328184 2 C s + 27 -0.300761 6 C px 43 0.273391 10 C py + + + center of mass + -------------- + x = -0.03130366 y = 0.10342728 z = 0.02809798 + + moments of inertia (a.u.) + ------------------ + 206.698190480291 -15.127378776236 -13.845291122968 + -15.127378776236 224.095649820298 55.338059031910 + -13.845291122968 55.338059031910 365.381386163849 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170785 1.003292 1.003292 -2.177370 + 1 0 1 0 0.059646 -1.863360 -1.863360 3.786366 + 1 0 0 1 -0.074812 -0.223105 -0.223105 0.371399 + + 2 2 0 0 -19.095982 -71.570348 -71.570348 124.044714 + 2 1 1 0 0.297408 -5.075116 -5.075116 10.447641 + 2 1 0 1 0.024449 -4.074220 -4.074220 8.172890 + 2 0 2 0 -19.261871 -66.773028 -66.773028 114.284185 + 2 0 1 1 -0.378284 17.150698 17.150698 -34.679681 + 2 0 0 2 -20.618468 -22.669375 -22.669375 24.720283 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.387817 -1.326748 0.263055 -0.000538 0.001133 -0.002484 + 2 C 0.125556 0.036464 0.161180 -0.001420 0.001819 -0.003201 + 3 H -3.199788 -1.558572 -1.638607 -0.002278 -0.001252 -0.000544 + 4 H -3.760191 -0.249138 1.377979 0.000718 -0.000116 -0.001397 + 5 H -2.161280 -3.196249 1.099469 0.001315 0.002611 -0.001204 + 6 C 2.332674 -1.045930 0.662216 -0.001631 0.001504 -0.007562 + 7 H 2.437639 -2.944332 1.397440 -0.002885 0.005728 0.001016 + 8 H 4.080296 0.005205 0.453463 -0.001548 0.001667 -0.001395 + 9 H -0.503218 2.265867 -2.847709 0.009089 -0.019603 0.005780 + 10 C 0.003405 2.669221 -0.884716 -0.002142 0.002654 0.000699 + 11 H -1.350707 3.843971 0.173864 0.002432 0.002295 0.010315 + 12 H 1.836972 3.621572 -0.854914 -0.001112 0.001561 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.367513 + string: sum0,sum0_old= 4.6339873513995614E-002 4.6732573575811252E-002 1 T 0.10000000000000001 0 +@zts 2 0.002404 0.062806 -156.3732432 -156.2117627 -156.3732427 -156.2117627 -156.3179229 + string: Path Energy # 2 + string: 1 -156.37324321769617 + string: 2 -156.36755157889920 + string: 3 -156.34685797070333 + string: 4 -156.29046614141276 + string: 5 -156.21218241856877 + string: 6 -156.21176266150741 + string: 7 -156.28976885206606 + string: 8 -156.34664064522730 + string: 9 -156.36751258216808 + string: 10 -156.37324274697954 + string: iteration # 3 + string: = 4.6339873513995614E-003 + string: = 4.6339873513995614E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 458.7 + Time prior to 1st pass: 458.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.777D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3676076899 -2.76D+02 1.62D-05 4.98D-07 459.5 + d= 0,ls=0.0,diis 2 -156.3676077714 -8.15D-08 3.09D-06 5.83D-09 459.8 + d= 0,ls=0.0,diis 3 -156.3676077718 -3.93D-10 1.21D-06 5.53D-09 460.1 + d= 0,ls=0.0,diis 4 -156.3676077725 -7.12D-10 3.15D-07 2.24D-10 460.4 + d= 0,ls=0.0,diis 5 -156.3676077725 -1.67D-11 1.49D-07 9.20D-11 460.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3676077725 -1.30D-11 2.50D-08 9.77D-13 461.0 + d= 0,ls=0.0,diis 7 -156.3676077725 -2.27D-13 1.15D-08 1.26D-13 461.3 + + + Total DFT energy = -156.367607772529 + One electron energy = -446.067539472208 + Coulomb energy = 194.312891663247 + Exchange-Corr. energy = -24.608653500109 + Nuclear repulsion energy = 119.995693536541 + + Numeric. integr. density = 31.999998367448 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009789D+01 + MO Center= 5.5D-02, 1.5D+00, 5.3D-03, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985186 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.077569D-01 + MO Center= 3.9D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332379 2 C s 30 0.249284 6 C s + 6 0.227061 1 C s 45 0.194430 10 C s + 11 0.171039 2 C s 10 -0.162615 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916572D-01 + MO Center= -2.9D-01, -5.7D-01, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508384 1 C s 30 -0.411878 6 C s + 1 -0.165873 1 C s 2 0.156643 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787068D-01 + MO Center= 1.9D-01, 4.1D-01, 4.8D-04, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415301 10 C s 30 -0.346012 6 C s + 6 -0.218430 1 C s 13 0.199583 2 C py + 41 0.173442 10 C s 40 -0.164983 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.178055D-01 + MO Center= 3.7D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470750 2 C s 45 -0.277301 10 C s + 43 -0.209401 10 C py 30 -0.201837 6 C s + 6 -0.186143 1 C s 3 0.150540 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.514653D-01 + MO Center= 1.0D-02, 4.4D-01, 5.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270347 10 C px 12 0.198563 2 C px + 46 0.172979 10 C px 4 -0.165441 1 C py + 28 0.162794 6 C py 49 -0.152951 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.446179D-01 + MO Center= 5.1D-02, 1.8D-01, 1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228270 2 C py 43 -0.222645 10 C py + 27 0.204113 6 C px 3 -0.182156 1 C px + 17 0.156857 2 C py 36 0.150495 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.382262D-01 + MO Center= 1.9D-01, -6.7D-01, -4.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.273030 6 C pz 5 0.201510 1 C pz + 33 0.197959 6 C pz 38 -0.171657 9 H s + 39 -0.150439 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.895097D-01 + MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312014 1 C pz 9 0.248464 1 C pz + 29 -0.234085 6 C pz 19 -0.197449 3 H s + 33 -0.190282 6 C pz 20 -0.182297 3 H s + 23 0.152153 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.702441D-01 + MO Center= -6.4D-01, -1.8D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.285334 1 C py 8 0.226281 1 C py + 21 0.197267 4 H s 42 0.186466 10 C px + 22 0.184443 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.576677D-01 + MO Center= 6.8D-01, -2.9D-01, -5.3D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.274207 6 C py 13 -0.237532 2 C py + 32 0.223348 6 C py 43 0.209759 10 C py + 37 0.189981 8 H s 36 0.188466 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.328326D-01 + MO Center= 5.4D-02, 2.8D-01, 1.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.290090 2 C px 3 -0.220565 1 C px + 27 -0.216917 6 C px 16 0.203026 2 C px + 42 -0.183816 10 C px 7 -0.179761 1 C px + 50 0.170357 11 H s 31 -0.167401 6 C px + 28 0.166490 6 C py 46 -0.156352 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.406134D-01 + MO Center= 2.0D-02, 6.6D-01, 4.4D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376362 10 C pz 44 0.348551 10 C pz + 18 0.315379 2 C pz 14 0.309746 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.846357D-02 + MO Center= -2.0D-02, 5.7D-01, 6.3D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.640156 10 C pz 18 0.630310 2 C pz + 14 0.377201 2 C pz 20 0.343138 3 H s + 44 -0.337716 10 C pz 39 0.276279 9 H s + 24 -0.214607 5 H s 35 -0.207556 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.179388D-01 + MO Center= 3.8D-02, -4.2D-01, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231822 1 C s 30 1.233310 6 C s + 39 -0.680564 9 H s 24 -0.664397 5 H s + 35 -0.648465 7 H s 20 -0.638684 3 H s + 45 0.632014 10 C s 37 -0.628501 8 H s + 22 -0.622907 4 H s 52 -0.522257 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.542522D-01 + MO Center= 2.4D-01, -2.4D-01, 1.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.866471 8 H s 22 0.814988 4 H s + 32 -0.732983 6 C py 8 -0.677028 1 C py + 35 -0.679833 7 H s 39 -0.661457 9 H s + 52 0.549827 12 H s 24 -0.535647 5 H s + 47 -0.471843 10 C py 20 -0.441965 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.687449D-01 + MO Center= -1.9D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.012559 11 H s 52 -0.931356 12 H s + 46 0.846082 10 C px 22 0.718741 4 H s + 7 0.666256 1 C px 31 0.492104 6 C px + 37 -0.488873 8 H s 24 -0.424485 5 H s + 35 0.384788 7 H s 6 0.360251 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.831975D-01 + MO Center= -2.0D-01, -8.7D-01, 4.6D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.795066 1 C s 30 -1.514143 6 C s + 24 -0.900575 5 H s 20 -0.858912 3 H s + 39 0.751390 9 H s 22 -0.708635 4 H s + 35 0.706607 7 H s 37 0.707630 8 H s + 16 0.285414 2 C px 31 -0.260539 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.908305D-01 + MO Center= 6.7D-02, -2.8D-01, -1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.989212 10 C s 39 0.927539 9 H s + 33 0.872667 6 C pz 35 -0.746028 7 H s + 20 0.726124 3 H s 9 0.718366 1 C pz + 24 -0.702292 5 H s 52 -0.638463 12 H s + 50 -0.610174 11 H s 30 -0.520545 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.993939D-01 + MO Center= 8.4D-02, 4.8D-01, 1.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.540870 10 C s 50 -0.927262 11 H s + 30 -0.868830 6 C s 52 -0.866249 12 H s + 37 0.696960 8 H s 24 0.651432 5 H s + 9 -0.630118 1 C pz 35 0.607604 7 H s + 6 -0.568289 1 C s 33 -0.530013 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.086029D-01 + MO Center= -1.0D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.117509 3 H s 39 -1.028796 9 H s + 9 0.965455 1 C pz 35 0.952816 7 H s + 33 -0.946180 6 C pz 24 -0.847559 5 H s + 15 0.313932 2 C s 5 0.248552 1 C pz + 30 -0.246221 6 C s 37 0.241741 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.355086D-01 + MO Center= -8.7D-02, 2.5D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.093101 4 H s 37 -0.991405 8 H s + 32 0.873921 6 C py 8 -0.853778 1 C py + 50 -0.838934 11 H s 52 0.674691 12 H s + 46 -0.627377 10 C px 24 -0.601218 5 H s + 30 0.603274 6 C s 35 0.578086 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.560259D-01 + MO Center= -7.5D-02, -3.4D-01, -7.5D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868630 2 C s 30 -1.095980 6 C s + 6 -1.088754 1 C s 31 1.084025 6 C px + 7 -0.981120 1 C px 45 -0.740264 10 C s + 17 -0.698776 2 C py 8 -0.565097 1 C py + 47 0.371058 10 C py 39 0.356612 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.448948D-01 + MO Center= 9.4D-02, 2.3D-01, 1.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.365607 2 C px 46 -1.498271 10 C px + 30 -1.235605 6 C s 52 1.153569 12 H s + 6 1.135992 1 C s 50 -1.105408 11 H s + 7 0.965442 1 C px 31 0.964095 6 C px + 32 -0.950887 6 C py 8 0.919595 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.343481D-01 + MO Center= 5.3D-02, 1.2D+00, 3.1D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.109712 2 C py 45 -2.930037 10 C s + 47 2.874308 10 C py 15 2.339707 2 C s + 31 -0.899838 6 C px 7 0.850149 1 C px + 37 0.650279 8 H s 22 0.604160 4 H s + 6 0.457323 1 C s 8 -0.433822 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.497055D-01 + MO Center= -2.8D-02, -5.7D-01, 2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.623114 6 C px 8 0.497747 1 C py + 7 -0.486775 1 C px 27 -0.465759 6 C px + 3 0.432012 1 C px 21 -0.361592 4 H s + 36 -0.357345 8 H s 15 0.328153 2 C s + 43 0.329383 10 C py 32 0.310869 6 C py + + + center of mass + -------------- + x = -0.00734287 y = 0.06724174 z = 0.04199379 + + moments of inertia (a.u.) + ------------------ + 197.907708354284 -4.560602917835 16.896904377544 + -4.560602917835 213.536249846375 0.514686007522 + 16.896904377544 0.514686007522 384.824428437292 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023739 0.157767 0.157767 -0.339273 + 1 0 1 0 -0.191723 -0.494062 -0.494062 0.796402 + 1 0 0 1 -0.031773 -0.581594 -0.581594 1.131415 + + 2 2 0 0 -18.897776 -75.044198 -75.044198 131.190621 + 2 1 1 0 0.172302 -1.465354 -1.465354 3.103011 + 2 1 0 1 -0.095533 5.316239 5.316239 -10.728011 + 2 0 2 0 -19.411281 -69.058101 -69.058101 118.704921 + 2 0 1 1 -0.103111 0.116173 0.116173 -0.335457 + 2 0 0 2 -20.711725 -16.682064 -16.682064 12.652404 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.443520 -1.227831 0.246318 0.001062 -0.001587 -0.001985 + 2 C -0.005526 0.265267 0.129138 0.001297 -0.002816 -0.002299 + 3 H -2.768876 -2.282786 -1.517429 -0.002122 -0.001496 -0.000525 + 4 H -4.046551 0.030947 0.549487 0.003055 -0.000362 -0.000670 + 5 H -2.377444 -2.619420 1.778366 0.000452 0.000263 -0.001454 + 6 C 2.333043 -1.307910 -0.181525 0.001061 -0.002756 0.001774 + 7 H 2.499039 -2.727613 1.331878 0.001634 0.003644 0.009942 + 8 H 4.059371 -0.172528 -0.186753 0.000741 -0.001699 0.000492 + 9 H 2.028797 -2.060397 -2.082641 -0.012878 0.017993 -0.000853 + 10 C 0.104289 2.768893 0.010000 0.001597 -0.003942 -0.006547 + 11 H -1.571210 3.912417 0.212531 0.003228 -0.004808 0.002802 + 12 H 1.907883 3.725267 -0.177612 0.000875 -0.002434 -0.000675 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.367608 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 462.0 + Time prior to 1st pass: 462.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.935D+05 #integrals = 8.804D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 31.999964302492 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3470928304 -2.77D+02 3.97D-05 2.62D-06 462.5 + Grid integrated density: 31.999964307036 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3470933066 -4.76D-07 1.39D-05 1.99D-07 462.8 + Grid integrated density: 31.999964307681 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3470933074 -7.97D-10 6.68D-06 2.14D-07 463.1 + Grid integrated density: 31.999964307587 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3470933341 -2.67D-08 1.31D-06 6.20D-09 463.4 + Grid integrated density: 31.999964307554 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3470933348 -7.19D-10 4.02D-07 5.63D-10 463.7 + Grid integrated density: 31.999964307576 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3470933349 -7.88D-11 6.58D-08 5.56D-12 464.0 + Grid integrated density: 31.999964307579 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3470933349 -2.84D-13 1.99D-08 3.69D-13 464.3 + + + Total DFT energy = -156.347093334885 + One electron energy = -447.210754644664 + Coulomb energy = 194.883211018655 + Exchange-Corr. energy = -24.609606338338 + Nuclear repulsion energy = 120.590056629462 + + Numeric. integr. density = 31.999964307579 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009382D+01 + MO Center= 5.0D-02, 1.5D+00, -2.0D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985321 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.147298D-01 + MO Center= 7.6D-02, 4.9D-02, 1.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.343418 2 C s 30 0.255194 6 C s + 6 0.211018 1 C s 45 0.181841 10 C s + 11 0.168313 2 C s 10 -0.163505 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.938410D-01 + MO Center= -5.1D-01, -5.2D-01, 6.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542357 1 C s 30 -0.350798 6 C s + 1 -0.176835 1 C s 2 0.167037 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770425D-01 + MO Center= 3.1D-01, 4.5D-01, 3.0D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415542 10 C s 30 0.384324 6 C s + 13 -0.200389 2 C py 41 -0.172410 10 C s + 40 0.164990 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.162769D-01 + MO Center= 1.1D-01, 3.5D-01, 5.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475150 2 C s 45 -0.270402 10 C s + 30 -0.225142 6 C s 43 -0.198169 10 C py + 6 -0.187093 1 C s 27 -0.159716 6 C px + 3 0.150803 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.584322D-01 + MO Center= 3.0D-01, -1.8D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.199713 6 C pz 42 -0.182586 10 C px + 34 0.162502 7 H s 33 0.150790 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.451577D-01 + MO Center= 1.9D-03, 3.3D-01, 5.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.238001 10 C py 13 0.227840 2 C py + 3 -0.187198 1 C px 27 0.179037 6 C px + 17 0.163865 2 C py 45 -0.160326 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.392937D-01 + MO Center= -4.4D-02, -3.1D-02, -1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206564 10 C px 29 0.197310 6 C pz + 4 -0.150053 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.929592D-01 + MO Center= -6.4D-01, -7.9D-01, -8.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.321523 1 C pz 9 0.256075 1 C pz + 19 -0.216284 3 H s 20 -0.201314 3 H s + 29 -0.193062 6 C pz 33 -0.162014 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721505D-01 + MO Center= -6.0D-01, 3.3D-02, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.287538 1 C py 8 0.227229 1 C py + 42 0.197223 10 C px 21 0.177775 4 H s + 23 -0.167452 5 H s 24 -0.165594 5 H s + 22 0.162580 4 H s 51 0.156130 12 H s + 52 0.155986 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.520120D-01 + MO Center= 5.7D-01, -3.4D-01, 6.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222816 6 C py 3 0.218891 1 C px + 37 0.215832 8 H s 36 0.201376 8 H s + 13 -0.193646 2 C py 32 0.183162 6 C py + 27 0.173820 6 C px 7 0.165293 1 C px + 43 0.161415 10 C py + + Vector 15 Occ=2.000000D+00 E=-3.264989D-01 + MO Center= 2.4D-01, 1.6D-01, 8.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.265205 2 C px 28 0.230801 6 C py + 16 0.195525 2 C px 32 0.182359 6 C py + 27 -0.177715 6 C px 50 0.174543 11 H s + 3 -0.164626 1 C px 42 -0.160021 10 C px + 49 0.152761 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.353409D-01 + MO Center= 4.6D-02, 6.7D-01, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374744 10 C pz 44 0.346548 10 C pz + 18 0.318493 2 C pz 14 0.301469 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.792236D-02 + MO Center= -6.5D-02, 5.7D-01, -1.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.646507 2 C pz 48 -0.628587 10 C pz + 20 0.412011 3 H s 14 0.377811 2 C pz + 44 -0.324931 10 C pz 39 0.309748 9 H s + 24 -0.160162 5 H s 6 -0.152087 1 C s + 9 0.152054 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.104458D-01 + MO Center= 2.9D-01, -6.5D-01, -1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.267154 6 C s 6 1.055117 1 C s + 39 -0.855085 9 H s 35 -0.733469 7 H s + 24 -0.661229 5 H s 20 -0.577928 3 H s + 45 0.515260 10 C s 37 -0.460481 8 H s + 52 -0.435827 12 H s 22 -0.430907 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.472023D-01 + MO Center= 3.4D-01, 5.7D-02, 2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.934516 4 H s 37 0.927840 8 H s + 32 -0.653835 6 C py 52 0.641160 12 H s + 39 -0.633998 9 H s 6 -0.603703 1 C s + 35 -0.568928 7 H s 45 -0.521157 10 C s + 31 -0.484241 6 C px 47 -0.477295 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.695832D-01 + MO Center= -2.5D-01, 7.3D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.026947 11 H s 52 -0.893051 12 H s + 22 0.848580 4 H s 46 0.839531 10 C px + 7 0.729970 1 C px 37 -0.505838 8 H s + 31 0.447012 6 C px 35 0.416152 7 H s + 24 -0.329382 5 H s 16 0.304610 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.792841D-01 + MO Center= -2.1D-01, -1.0D+00, 8.0D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506769 1 C s 24 -1.364086 5 H s + 30 -1.206109 6 C s 39 0.979152 9 H s + 37 0.700208 8 H s 8 -0.573991 1 C py + 20 -0.559912 3 H s 33 0.522559 6 C pz + 9 0.295495 1 C pz 16 0.214568 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.833711D-01 + MO Center= -1.3D-01, -4.5D-01, -1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.116746 1 C s 20 -1.068732 3 H s + 35 1.053885 7 H s 33 -0.799719 6 C pz + 45 -0.761226 10 C s 9 -0.621408 1 C pz + 52 0.615670 12 H s 39 -0.574088 9 H s + 22 -0.570148 4 H s 50 0.450377 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.017419D-01 + MO Center= 4.4D-01, 7.3D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.644749 10 C s 30 -1.168497 6 C s + 50 -1.009761 11 H s 52 -0.945063 12 H s + 37 0.884201 8 H s 35 0.635102 7 H s + 33 -0.497163 6 C pz 17 -0.465750 2 C py + 6 -0.453202 1 C s 24 0.435810 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.110156D-01 + MO Center= -4.7D-01, -9.5D-01, -1.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.261481 3 H s 9 1.081405 1 C pz + 39 -0.822711 9 H s 35 0.804973 7 H s + 24 -0.781862 5 H s 33 -0.749049 6 C pz + 22 -0.569252 4 H s 15 0.501272 2 C s + 30 -0.491626 6 C s 37 0.378080 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.357247D-01 + MO Center= -2.1D-01, 2.5D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.075981 4 H s 50 -0.944138 11 H s + 37 -0.865313 8 H s 8 -0.857060 1 C py + 32 0.852744 6 C py 24 -0.719800 5 H s + 30 0.711173 6 C s 35 0.684095 7 H s + 46 -0.636682 10 C px 52 0.615600 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.601789D-01 + MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.867242 2 C s 6 -1.135856 1 C s + 31 1.103695 6 C px 30 -1.048757 6 C s + 7 -0.982714 1 C px 45 -0.723520 10 C s + 17 -0.709952 2 C py 8 -0.648216 1 C py + 39 0.386574 9 H s 37 -0.368747 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.422138D-01 + MO Center= 1.7D-01, 2.6D-01, 2.2D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.339328 2 C px 46 -1.494984 10 C px + 30 -1.327358 6 C s 52 1.191762 12 H s + 6 1.125292 1 C s 50 -1.085340 11 H s + 31 1.021467 6 C px 7 0.919385 1 C px + 8 0.895807 1 C py 32 -0.889612 6 C py + + Vector 28 Occ=0.000000D+00 E= 4.255081D-01 + MO Center= 5.7D-02, 1.2D+00, -1.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087548 2 C py 45 -2.972663 10 C s + 47 2.813074 10 C py 15 2.352741 2 C s + 31 -0.863211 6 C px 7 0.837705 1 C px + 37 0.629522 8 H s 22 0.542900 4 H s + 6 0.483409 1 C s 52 -0.411388 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.499409D-01 + MO Center= -4.3D-02, -6.1D-01, 4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.684281 6 C px 8 0.560268 1 C py + 27 -0.473460 6 C px 7 -0.454231 1 C px + 3 0.429804 1 C px 15 0.362043 2 C s + 21 -0.359049 4 H s 36 -0.344123 8 H s + 4 -0.311033 1 C py 43 0.312025 10 C py + + + center of mass + -------------- + x = -0.01639175 y = 0.08814998 z = 0.07103369 + + moments of inertia (a.u.) + ------------------ + 195.299794045598 -8.841316486830 14.834775303219 + -8.841316486830 211.120610748576 4.834954624113 + 14.834775303219 4.834954624113 379.042741259976 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.045267 0.322143 0.322143 -0.689554 + 1 0 1 0 -0.188665 -0.899791 -0.899791 1.610916 + 1 0 0 1 -0.035637 -0.994717 -0.994717 1.953798 + + 2 2 0 0 -18.985979 -74.058270 -74.058270 129.130560 + 2 1 1 0 0.344078 -2.911294 -2.911294 6.166666 + 2 1 0 1 0.076366 4.670273 4.670273 -9.264181 + 2 0 2 0 -19.750471 -68.083470 -68.083470 116.416469 + 2 0 1 1 -0.330929 1.403780 1.403780 -3.138488 + 2 0 0 2 -20.640215 -16.835063 -16.835063 13.029911 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430584 -1.256268 0.264552 0.002095 -0.003257 -0.004180 + 2 C -0.022885 0.284869 0.234051 0.004005 -0.006986 -0.009586 + 3 H -2.799514 -2.165647 -1.573996 -0.003686 -0.002605 -0.000994 + 4 H -4.018930 -0.028539 0.698162 0.006403 -0.000433 -0.001300 + 5 H -2.327792 -2.771890 1.667403 0.000510 0.000160 -0.002393 + 6 C 2.321407 -1.241027 -0.121700 0.003164 -0.005806 0.005436 + 7 H 2.459772 -2.780208 1.302977 0.003541 0.003983 0.024072 + 8 H 4.055050 -0.121536 0.025866 0.002530 -0.002308 0.002046 + 9 H 1.810811 -1.467129 -2.153802 -0.030194 0.037216 -0.004562 + 10 C 0.094431 2.769854 -0.038716 0.002912 -0.007177 -0.013697 + 11 H -1.560781 3.914672 0.202819 0.006708 -0.008879 0.006247 + 12 H 1.917611 3.686626 -0.244756 0.002011 -0.003909 -0.001089 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.347093 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 465.0 + Time prior to 1st pass: 465.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.843D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 32.000039093948 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2908289869 -2.77D+02 5.83D-05 5.82D-06 465.8 + Grid integrated density: 32.000039087762 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2908302072 -1.22D-06 2.46D-05 5.07D-07 466.2 + Grid integrated density: 32.000039088445 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2908301973 9.91D-09 1.28D-05 6.27D-07 466.5 + Grid integrated density: 32.000039088507 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2908302782 -8.09D-08 2.78D-06 2.45D-08 466.8 + Grid integrated density: 32.000039088404 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2908302811 -2.89D-09 1.07D-06 3.30D-09 467.0 + Grid integrated density: 32.000039088430 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2908302815 -4.48D-10 2.24D-07 8.44D-11 467.3 + Grid integrated density: 32.000039088454 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2908302816 -1.43D-11 9.52D-08 5.57D-12 467.6 + + + Total DFT energy = -156.290830281552 + One electron energy = -447.362057367872 + Coulomb energy = 194.913679073119 + Exchange-Corr. energy = -24.564973127090 + Nuclear repulsion energy = 120.722521140291 + + Numeric. integr. density = 32.000039088454 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008790D+01 + MO Center= 4.0D-02, 1.5D+00, -7.7D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985460 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.260031D-01 + MO Center= 1.1D-01, 4.8D-02, -1.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.381585 2 C s 30 0.238946 6 C s + 6 0.191218 1 C s 10 -0.167300 2 C s + 11 0.165323 2 C s 45 0.158526 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.974439D-01 + MO Center= -6.8D-01, -4.8D-01, 9.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562483 1 C s 30 -0.279940 6 C s + 1 -0.183995 1 C s 2 0.174081 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.718024D-01 + MO Center= 3.7D-01, 4.9D-01, 2.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.415936 10 C s 30 0.401176 6 C s + 13 -0.201976 2 C py 41 -0.169688 10 C s + 40 0.163706 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.211400D-01 + MO Center= 3.3D-01, 1.5D-01, 8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468986 2 C s 30 -0.275680 6 C s + 45 -0.266950 10 C s 6 -0.180494 1 C s + 27 -0.177061 6 C px 43 -0.166850 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.691798D-01 + MO Center= 1.4D-01, -1.6D-01, -1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.172389 10 C px 29 -0.170253 6 C pz + 12 0.157521 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.465490D-01 + MO Center= -3.1D-02, 2.5D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.228014 10 C py 13 0.221673 2 C py + 27 0.186481 6 C px 45 -0.186353 10 C s + 3 -0.176600 1 C px 17 0.173939 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.299384D-01 + MO Center= -3.9D-01, 4.2D-02, 2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.222049 1 C pz 42 0.198394 10 C px + 9 0.171373 1 C pz 23 0.156839 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.912622D-01 + MO Center= -5.6D-01, -4.0D-01, -9.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.263320 1 C pz 9 0.212485 1 C pz + 19 -0.195786 3 H s 20 -0.182814 3 H s + 29 -0.170484 6 C pz 43 0.153886 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.732838D-01 + MO Center= -3.8D-01, 8.9D-02, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.259771 1 C py 42 0.220366 10 C px + 8 0.206503 1 C py 23 -0.176615 5 H s + 24 -0.172076 5 H s 51 0.164772 12 H s + 52 0.160629 12 H s 46 0.156028 10 C px + 21 0.153755 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.520280D-01 + MO Center= 3.3D-01, -2.1D-01, 9.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.251267 1 C px 37 0.208090 8 H s + 7 0.195389 1 C px 27 0.195495 6 C px + 12 -0.188393 2 C px 36 0.185329 8 H s + 28 0.162226 6 C py 13 -0.160611 2 C py + 31 0.152768 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.238101D-01 + MO Center= 3.1D-01, -3.6D-02, -2.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.236622 6 C py 12 0.223760 2 C px + 32 0.185224 6 C py 16 0.174758 2 C px + 39 -0.174579 9 H s + + Vector 16 Occ=2.000000D+00 E=-2.130433D-01 + MO Center= 2.3D-01, 5.9D-01, -1.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.382337 10 C pz 44 0.339453 10 C pz + 18 0.297426 2 C pz 14 0.252630 2 C pz + 33 -0.216676 6 C pz 39 0.194808 9 H s + 29 -0.189705 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.461243D-02 + MO Center= -8.1D-02, 5.2D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.690679 2 C pz 48 -0.591362 10 C pz + 20 0.449444 3 H s 39 0.393910 9 H s + 14 0.383414 2 C pz 44 -0.297875 10 C pz + 45 0.184732 10 C s 6 -0.180549 1 C s + 9 0.164259 1 C pz + + Vector 18 Occ=0.000000D+00 E= 6.510760D-02 + MO Center= 8.1D-01, -6.4D-01, -5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.091169 9 H s 30 1.034428 6 C s + 35 -0.559375 7 H s 33 -0.480584 6 C pz + 6 0.402175 1 C s 32 -0.313646 6 C py + 24 -0.308470 5 H s 20 -0.280676 3 H s + 15 0.250042 2 C s 45 0.250487 10 C s + + Vector 19 Occ=0.000000D+00 E= 1.352982D-01 + MO Center= -1.1D-01, 2.0D-01, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.335511 1 C s 22 -0.953264 4 H s + 37 -0.874572 8 H s 52 -0.722776 12 H s + 45 0.633574 10 C s 24 -0.556595 5 H s + 31 0.521841 6 C px 47 0.504384 10 C py + 50 -0.459624 11 H s 20 -0.412797 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.633049D-01 + MO Center= 5.1D-01, -7.6D-01, 2.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.114107 7 H s 24 0.918456 5 H s + 37 -0.776847 8 H s 32 0.733961 6 C py + 33 -0.715990 6 C pz 8 0.629237 1 C py + 39 -0.612499 9 H s 50 0.404805 11 H s + 52 -0.317162 12 H s 9 -0.311299 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.691020D-01 + MO Center= -7.2D-01, 3.3D-01, 2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.999280 4 H s 50 0.867736 11 H s + 24 -0.853841 5 H s 52 -0.830137 12 H s + 7 0.793557 1 C px 46 0.738090 10 C px + 8 -0.489834 1 C py 31 0.345626 6 C px + 16 0.293015 2 C px 30 -0.279047 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.796205D-01 + MO Center= -3.1D-01, -6.2D-01, -6.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.696678 1 C s 20 -1.154308 3 H s + 30 -0.897921 6 C s 35 0.850402 7 H s + 24 -0.704924 5 H s 37 0.570444 8 H s + 45 -0.551636 10 C s 52 0.512945 12 H s + 22 -0.446967 4 H s 33 -0.448232 6 C pz + + Vector 23 Occ=0.000000D+00 E= 2.009176D-01 + MO Center= 7.7D-01, 6.1D-01, 1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.502511 6 C s 45 -1.470385 10 C s + 37 -1.023914 8 H s 50 0.959885 11 H s + 52 0.917552 12 H s 35 -0.764488 7 H s + 15 -0.489985 2 C s 33 0.473750 6 C pz + 17 0.450265 2 C py 47 -0.421866 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.089697D-01 + MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.321158 3 H s 9 1.205740 1 C pz + 45 -0.944052 10 C s 22 -0.830848 4 H s + 24 -0.817515 5 H s 50 0.520297 11 H s + 15 0.473523 2 C s 52 0.445290 12 H s + 18 -0.410536 2 C pz 39 -0.403693 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.392010D-01 + MO Center= -1.7D-01, 3.1D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.049387 11 H s 22 -0.953757 4 H s + 32 -0.854444 6 C py 8 0.814264 1 C py + 37 0.807199 8 H s 24 0.783565 5 H s + 35 -0.735329 7 H s 46 0.715728 10 C px + 52 -0.675168 12 H s 30 -0.619309 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.563405D-01 + MO Center= -3.0D-01, -3.2D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.855008 2 C s 6 -1.229446 1 C s + 31 1.035381 6 C px 7 -1.013677 1 C px + 30 -0.859793 6 C s 45 -0.718654 10 C s + 17 -0.704962 2 C py 8 -0.686379 1 C py + 37 -0.381372 8 H s 50 0.362514 11 H s + + Vector 27 Occ=0.000000D+00 E= 3.441626D-01 + MO Center= 2.7D-01, 2.6D-01, -4.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.343044 2 C px 46 -1.452277 10 C px + 30 -1.438598 6 C s 52 1.170153 12 H s + 31 1.129181 6 C px 6 1.054398 1 C s + 50 -1.034961 11 H s 32 -0.966061 6 C py + 8 0.866273 1 C py 7 0.839771 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.156748D-01 + MO Center= 6.1D-02, 1.2D+00, -5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.025869 2 C py 45 -2.900948 10 C s + 47 2.692967 10 C py 15 2.218722 2 C s + 31 -0.902010 6 C px 7 0.803677 1 C px + 37 0.646369 8 H s 22 0.487351 4 H s + 6 0.465848 1 C s 30 0.423226 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.485399D-01 + MO Center= -1.0D-01, -5.5D-01, 4.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.648660 6 C px 8 0.588955 1 C py + 27 -0.477128 6 C px 7 -0.414000 1 C px + 3 0.411104 1 C px 21 -0.363116 4 H s + 43 0.336729 10 C py 4 -0.324466 1 C py + 36 -0.313343 8 H s 23 0.303101 5 H s + + + center of mass + -------------- + x = -0.02274094 y = 0.10520767 z = 0.06530559 + + moments of inertia (a.u.) + ------------------ + 194.046971246513 -11.687827912320 11.834236535868 + -11.687827912320 210.448651829561 11.628173191567 + 11.834236535868 11.628173191567 375.832452688813 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.093860 0.472683 0.472683 -1.039225 + 1 0 1 0 -0.214311 -1.302175 -1.302175 2.390040 + 1 0 0 1 0.017274 -0.883842 -0.883842 1.784958 + + 2 2 0 0 -19.142938 -73.458558 -73.458558 127.774178 + 2 1 1 0 0.534501 -3.946941 -3.946941 8.428383 + 2 1 0 1 0.315207 3.789922 3.789922 -7.264638 + 2 0 2 0 -20.222154 -67.583787 -67.583787 114.945421 + 2 0 1 1 -0.611026 3.418232 3.418232 -7.447489 + 2 0 0 2 -20.756002 -17.163606 -17.163606 13.571210 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.422836 -1.278242 0.269162 0.002563 -0.004520 -0.004893 + 2 C -0.024436 0.287047 0.233391 0.013414 -0.019167 -0.025945 + 3 H -2.874914 -2.049016 -1.610225 -0.003274 -0.001973 -0.000756 + 4 H -3.977064 -0.074737 0.855799 0.007460 -0.000390 -0.001502 + 5 H -2.272571 -2.889703 1.556870 -0.000509 -0.000864 -0.002237 + 6 C 2.332519 -1.195374 -0.044187 0.010827 -0.010124 0.037013 + 7 H 2.441767 -2.827422 1.313802 0.005439 0.000224 0.034974 + 8 H 4.061551 -0.077415 0.168174 0.004721 -0.001639 0.002933 + 9 H 1.448657 -0.789872 -2.238205 -0.057717 0.061198 -0.026850 + 10 C 0.076528 2.772735 -0.145539 0.003886 -0.006957 -0.021574 + 11 H -1.550877 3.912534 0.203244 0.010264 -0.010973 0.009769 + 12 H 1.913579 3.668676 -0.341464 0.002927 -0.004814 -0.000933 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.290830 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 468.3 + Time prior to 1st pass: 468.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.830D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2123688066 -2.76D+02 5.28D-05 2.81D-06 469.0 + d= 0,ls=0.0,diis 2 -156.2123694799 -6.73D-07 1.39D-05 6.93D-08 469.3 + d= 0,ls=0.0,diis 3 -156.2123694823 -2.38D-09 8.88D-06 9.82D-08 469.6 + d= 0,ls=0.0,diis 4 -156.2123694926 -1.03D-08 3.96D-06 3.75D-08 469.9 + d= 0,ls=0.0,diis 5 -156.2123694980 -5.45D-09 9.07D-07 1.78D-09 470.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2123694983 -2.76D-10 2.47D-07 7.05D-11 470.5 + d= 0,ls=0.0,diis 7 -156.2123694983 -1.27D-11 1.20D-07 6.42D-12 470.8 + + + Total DFT energy = -156.212369498305 + One electron energy = -446.227587519107 + Coulomb energy = 194.296380589545 + Exchange-Corr. energy = -24.523642691810 + Nuclear repulsion energy = 120.242480123066 + + Numeric. integr. density = 31.999996243861 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008684D+01 + MO Center= 3.2D-02, 1.5D+00, -1.5D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985565 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.367030D-01 + MO Center= 8.8D-02, 5.6D-02, -6.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451009 2 C s 6 0.189102 1 C s + 10 -0.174922 2 C s 30 0.173224 6 C s + 11 0.165852 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.018345D-01 + MO Center= -7.6D-01, -4.4D-01, 8.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564352 1 C s 30 -0.205342 6 C s + 1 -0.186302 1 C s 2 0.177032 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.644640D-01 + MO Center= 4.4D-01, 4.2D-01, 4.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.400682 6 C s 45 -0.401362 10 C s + 13 -0.199789 2 C py 41 -0.160658 10 C s + 40 0.156674 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.321300D-01 + MO Center= 4.2D-01, 1.2D-01, 7.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468614 2 C s 30 -0.324592 6 C s + 45 -0.293691 10 C s 6 -0.168175 1 C s + 27 -0.154853 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.744634D-01 + MO Center= -9.8D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.173350 2 C px 42 0.167688 10 C px + 3 -0.156345 1 C px 16 0.155233 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.479724D-01 + MO Center= -7.0D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.202514 2 C py 43 -0.200620 10 C py + 45 -0.193315 10 C s 27 0.191901 6 C px + 4 0.190646 1 C py 17 0.170071 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.314484D-01 + MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290533 1 C pz 9 0.225491 1 C pz + 19 -0.159906 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.812343D-01 + MO Center= -4.7D-01, 8.0D-02, 5.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.241133 10 C py 13 0.229354 2 C py + 4 -0.194799 1 C py 21 -0.168534 4 H s + 22 -0.167691 4 H s 8 -0.158178 1 C py + 17 0.152097 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.744504D-01 + MO Center= 9.9D-02, 1.2D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233701 10 C px 4 0.180345 1 C py + 28 -0.168790 6 C py 46 0.166757 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.570026D-01 + MO Center= 1.8D-01, 3.1D-03, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.210132 1 C px 7 0.163559 1 C px + 37 0.160548 8 H s 12 -0.157556 2 C px + 52 0.156380 12 H s 28 0.155480 6 C py + 42 0.155177 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.416079D-01 + MO Center= 5.6D-02, -6.6D-02, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.223843 2 C px 39 -0.201249 9 H s + 14 0.180527 2 C pz 27 -0.175812 6 C px + 16 0.164218 2 C px 28 0.163961 6 C py + 5 -0.162478 1 C pz 18 0.159559 2 C pz + 20 0.156220 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.662670D-01 + MO Center= 5.5D-01, 4.3D-01, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.439136 10 C pz 33 -0.390786 6 C pz + 44 0.338952 10 C pz 29 -0.275927 6 C pz + 39 0.174528 9 H s 18 0.171911 2 C pz + 32 -0.156856 6 C py 28 -0.151119 6 C py + + Vector 17 Occ=0.000000D+00 E=-1.822027D-02 + MO Center= 7.0D-01, -9.3D-02, -5.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.825434 9 H s 30 -0.544442 6 C s + 33 0.466303 6 C pz 48 0.311983 10 C pz + 29 0.285795 6 C pz 45 -0.270580 10 C s + 38 0.244120 9 H s 35 0.219516 7 H s + 44 0.208608 10 C pz 6 -0.151918 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.372728D-02 + MO Center= -2.5D-02, 2.3D-01, -4.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.792698 2 C pz 39 0.754803 9 H s + 20 0.500775 3 H s 48 -0.427617 10 C pz + 14 0.401390 2 C pz 15 -0.368043 2 C s + 44 -0.200414 10 C pz 6 -0.193008 1 C s + 9 0.181100 1 C pz 45 0.166646 10 C s + + Vector 19 Occ=0.000000D+00 E= 1.286561D-01 + MO Center= -3.4D-01, -1.6D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.437830 1 C s 24 -0.865649 5 H s + 22 -0.853074 4 H s 37 -0.684326 8 H s + 52 -0.647154 12 H s 30 0.609681 6 C s + 45 0.592055 10 C s 20 -0.481631 3 H s + 35 -0.474734 7 H s 31 0.472237 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.615490D-01 + MO Center= -3.8D-01, -7.9D-01, 5.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.079464 5 H s 22 -0.975583 4 H s + 8 0.931647 1 C py 35 0.917299 7 H s + 32 0.687634 6 C py 37 -0.650876 8 H s + 33 -0.380175 6 C pz 7 -0.269154 1 C px + 4 0.255455 1 C py 47 0.236745 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.664861D-01 + MO Center= -9.6D-02, 4.4D-01, 1.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.928610 11 H s 52 -0.846763 12 H s + 7 0.812555 1 C px 46 0.747703 10 C px + 22 0.660271 4 H s 35 0.640554 7 H s + 37 -0.549912 8 H s 15 -0.434209 2 C s + 24 -0.431754 5 H s 16 0.412327 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.783584D-01 + MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.779498 1 C s 20 -1.176293 3 H s + 30 -0.873476 6 C s 37 0.672439 8 H s + 35 0.664472 7 H s 45 -0.637415 10 C s + 24 -0.628812 5 H s 52 0.606377 12 H s + 22 -0.499915 4 H s 15 -0.495779 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.026107D-01 + MO Center= 3.0D-01, -3.7D-01, 8.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.650604 6 C s 20 -0.926684 3 H s + 37 -0.918986 8 H s 35 -0.890665 7 H s + 9 -0.811239 1 C pz 45 -0.761197 10 C s + 15 -0.736915 2 C s 50 0.569958 11 H s + 24 0.525386 5 H s 52 0.493876 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.074149D-01 + MO Center= -6.0D-01, 5.4D-01, -5.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.621698 10 C s 20 -0.992649 3 H s + 50 -0.955369 11 H s 9 -0.919698 1 C pz + 52 -0.872425 12 H s 22 0.743894 4 H s + 24 0.564448 5 H s 30 -0.481456 6 C s + 18 0.367293 2 C pz 37 0.367063 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.461070D-01 + MO Center= -2.4D-01, -2.8D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.710815 2 C s 6 -1.151538 1 C s + 7 -0.912946 1 C px 31 0.912435 6 C px + 45 -0.867467 10 C s 8 -0.724278 1 C py + 30 -0.688559 6 C s 35 0.561637 7 H s + 37 -0.536028 8 H s 17 -0.447663 2 C py + + Vector 26 Occ=0.000000D+00 E= 2.479587D-01 + MO Center= 1.9D-01, 4.3D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.111795 11 H s 46 0.903842 10 C px + 52 -0.902575 12 H s 37 0.890292 8 H s + 32 -0.882697 6 C py 35 -0.812587 7 H s + 24 0.772538 5 H s 22 -0.705501 4 H s + 8 0.568728 1 C py 15 0.563450 2 C s + + Vector 27 Occ=0.000000D+00 E= 3.531141D-01 + MO Center= 3.7D-01, 1.5D-01, 5.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.355786 2 C px 30 -1.436232 6 C s + 15 1.312877 2 C s 46 -1.299983 10 C px + 32 -1.232821 6 C py 31 1.068898 6 C px + 52 0.974762 12 H s 50 -0.961511 11 H s + 6 0.947111 1 C s 7 0.860808 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.070639D-01 + MO Center= 1.6D-01, 9.2D-01, -7.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.820775 2 C py 47 2.364502 10 C py + 45 -2.351086 10 C s 15 1.423909 2 C s + 31 -1.264643 6 C px 37 0.784129 8 H s + 30 0.773098 6 C s 7 0.692653 1 C px + 52 -0.543561 12 H s 8 -0.523912 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.473023D-01 + MO Center= -2.4D-01, -3.8D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.575803 1 C py 31 0.518508 6 C px + 7 -0.461906 1 C px 27 -0.443077 6 C px + 43 0.391547 10 C py 3 0.383262 1 C px + 21 -0.381570 4 H s 47 -0.377448 10 C py + 4 -0.361391 1 C py 23 0.313591 5 H s + + + center of mass + -------------- + x = -0.01291412 y = 0.10595688 z = 0.04595154 + + moments of inertia (a.u.) + ------------------ + 195.968737726820 -11.485875563470 5.118674583602 + -11.485875563470 213.997289675471 21.698715813781 + 5.118674583602 21.698715813781 378.774324178791 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.251134 0.370651 0.370651 -0.992435 + 1 0 1 0 -0.256453 -1.493227 -1.493227 2.730001 + 1 0 0 1 -0.012598 -0.630361 -0.630361 1.248124 + + 2 2 0 0 -19.499465 -73.975136 -73.975136 128.450807 + 2 1 1 0 0.878454 -3.972271 -3.972271 8.822995 + 2 1 0 1 0.108407 1.734309 1.734309 -3.360210 + 2 0 2 0 -20.874173 -67.981751 -67.981751 115.089328 + 2 0 1 1 -0.456784 6.498379 6.498379 -13.453543 + 2 0 0 2 -20.614300 -17.544170 -17.544170 14.474040 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.426749 -1.281274 0.266505 0.001583 -0.002529 -0.000944 + 2 C 0.027404 0.225626 0.094781 0.010828 -0.019790 -0.004436 + 3 H -2.959964 -1.968733 -1.611298 0.000879 0.000955 -0.000367 + 4 H -3.942282 -0.075058 0.960542 0.002737 -0.001276 -0.001231 + 5 H -2.248760 -2.928857 1.502193 -0.002076 -0.001300 -0.001662 + 6 C 2.385288 -1.199605 0.153145 -0.001864 0.000302 0.024541 + 7 H 2.444163 -2.869967 1.377880 0.002825 0.005564 0.020804 + 8 H 4.076940 -0.047175 0.215265 -0.001090 -0.000519 -0.000088 + 9 H 1.000688 -0.184414 -2.324937 -0.029895 0.039394 -0.028564 + 10 C 0.060453 2.790920 -0.292987 0.003621 -0.007194 -0.018915 + 11 H -1.542900 3.908970 0.210109 0.010935 -0.007692 0.011254 + 12 H 1.901300 3.681232 -0.410300 0.001517 -0.005917 -0.000392 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.212369 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 471.4 + Time prior to 1st pass: 471.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2119099650 -2.76D+02 4.19D-05 2.40D-06 472.0 + d= 0,ls=0.0,diis 2 -156.2119104871 -5.22D-07 8.63D-06 4.86D-08 472.3 + d= 0,ls=0.0,diis 3 -156.2119104928 -5.77D-09 4.81D-06 3.41D-08 472.6 + d= 0,ls=0.0,diis 4 -156.2119104957 -2.88D-09 2.65D-06 1.23D-08 472.9 + d= 0,ls=0.0,diis 5 -156.2119104976 -1.85D-09 6.08D-07 1.43D-09 473.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2119104977 -1.95D-10 1.30D-07 3.62D-11 473.5 + d= 0,ls=0.0,diis 7 -156.2119104978 -6.42D-12 1.17D-07 4.76D-12 473.8 + + + Total DFT energy = -156.211910497753 + One electron energy = -446.216573143391 + Coulomb energy = 194.290538903967 + Exchange-Corr. energy = -24.523527681544 + Nuclear repulsion energy = 120.237651423215 + + Numeric. integr. density = 31.999993739954 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008700D+01 + MO Center= 1.3D+00, -6.2D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985566 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.368065D-01 + MO Center= 6.0D-02, 1.0D-01, -7.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451705 2 C s 6 0.189177 1 C s + 10 -0.174999 2 C s 45 0.172366 10 C s + 11 0.165875 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.018742D-01 + MO Center= -8.1D-01, -3.6D-01, 7.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564346 1 C s 45 -0.204130 10 C s + 1 -0.186328 1 C s 2 0.177069 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.643876D-01 + MO Center= 5.3D-01, 2.7D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.401127 6 C s 45 -0.400798 10 C s + 13 -0.175140 2 C py 26 0.160473 6 C s + 25 -0.156513 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.322281D-01 + MO Center= 2.7D-01, 3.9D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468605 2 C s 45 -0.325000 10 C s + 30 -0.294110 6 C s 43 -0.178727 10 C py + 6 -0.168007 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.745093D-01 + MO Center= -1.8D-01, 2.8D-02, -4.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.184072 1 C px 42 -0.155585 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.479779D-01 + MO Center= 4.5D-02, -3.7D-02, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216325 1 C py 27 0.204990 6 C px + 30 0.193088 6 C s 13 0.155136 2 C py + 42 -0.154458 10 C px 8 0.152684 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.315118D-01 + MO Center= -6.1D-01, -3.5D-01, 4.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.271047 1 C pz 9 0.211092 1 C pz + 28 0.168236 6 C py 19 -0.159726 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.810847D-01 + MO Center= -2.3D-01, -3.6D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.178204 6 C py 5 0.175452 1 C pz + 27 0.172280 6 C px 23 0.169896 5 H s + 24 0.168961 5 H s 43 -0.163791 10 C py + 12 -0.161329 2 C px 13 0.151260 2 C py + + Vector 13 Occ=2.000000D+00 E=-3.744243D-01 + MO Center= 1.0D-01, 1.5D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.230389 10 C px 4 0.202681 1 C py + 28 -0.194719 6 C py 46 0.169552 10 C px + 8 0.163022 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.571044D-01 + MO Center= 4.1D-02, 2.4D-01, 1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.225521 1 C px 12 -0.223511 2 C px + 42 0.194075 10 C px 7 0.178097 1 C px + 27 0.173734 6 C px 52 0.159386 12 H s + 37 0.156309 8 H s 46 0.154943 10 C px + 16 -0.150865 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.419078D-01 + MO Center= -5.5D-02, 1.2D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.241473 2 C py 43 -0.203649 10 C py + 39 -0.200790 9 H s 17 0.181234 2 C py + 20 0.156628 3 H s 29 0.153772 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.658380D-01 + MO Center= 6.3D-01, 2.9D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.415825 10 C pz 33 0.409308 6 C pz + 29 0.309075 6 C pz 44 -0.308239 10 C pz + 18 0.186110 2 C pz 32 0.176601 6 C py + 39 0.172616 9 H s 28 0.156479 6 C py + + Vector 17 Occ=0.000000D+00 E=-1.874623D-02 + MO Center= 3.2D-01, 5.5D-01, -7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.822483 9 H s 45 -0.541280 10 C s + 48 0.471251 10 C pz 33 0.306170 6 C pz + 44 0.284761 10 C pz 30 -0.271311 6 C s + 38 0.244190 9 H s 50 0.217522 11 H s + 29 0.214560 6 C pz 6 -0.151484 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.375529D-02 + MO Center= 2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.798936 2 C pz 39 0.759266 9 H s + 20 0.501126 3 H s 33 -0.403064 6 C pz + 14 0.399245 2 C pz 15 -0.372202 2 C s + 6 -0.193731 1 C s 9 0.185350 1 C pz + 29 -0.179051 6 C pz 30 0.165087 6 C s + + Vector 19 Occ=0.000000D+00 E= 1.286319D-01 + MO Center= -3.9D-01, -8.4D-02, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.438326 1 C s 22 -0.862018 4 H s + 24 -0.857966 5 H s 52 -0.683141 12 H s + 37 -0.646071 8 H s 45 0.609443 10 C s + 30 0.592100 6 C s 47 0.500864 10 C py + 20 -0.481832 3 H s 50 -0.475166 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.616378D-01 + MO Center= -9.9D-01, 2.2D-01, 3.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.091430 4 H s 24 -0.973526 5 H s + 50 0.906314 11 H s 8 -0.717702 1 C py + 7 0.695301 1 C px 46 0.694047 10 C px + 52 -0.651112 12 H s 47 -0.312535 10 C py + 48 -0.201457 10 C pz 3 0.196733 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.664533D-01 + MO Center= 2.6D-01, -1.6D-01, 2.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.931811 7 H s 37 -0.841511 8 H s + 8 0.735182 1 C py 24 0.647205 5 H s + 50 0.650166 11 H s 32 0.641171 6 C py + 52 -0.551196 12 H s 46 0.498481 10 C px + 15 -0.442943 2 C s 22 -0.431985 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.783273D-01 + MO Center= -5.1D-01, -4.4D-02, -2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777217 1 C s 20 -1.177851 3 H s + 45 -0.869600 10 C s 50 0.667212 11 H s + 52 0.670041 12 H s 30 -0.638000 6 C s + 22 -0.614029 4 H s 37 0.615935 8 H s + 24 -0.513786 5 H s 15 -0.496050 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.028015D-01 + MO Center= -2.2D-01, 5.2D-01, -7.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.649481 10 C s 20 -0.930583 3 H s + 52 -0.918313 12 H s 50 -0.891771 11 H s + 9 -0.828618 1 C pz 30 -0.755509 6 C s + 15 -0.732658 2 C s 35 0.565286 7 H s + 22 0.528741 4 H s 37 0.493331 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.072556D-01 + MO Center= 1.3D-01, -6.9D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.626285 6 C s 20 -0.988777 3 H s + 35 -0.956861 7 H s 9 -0.932083 1 C pz + 37 -0.874210 8 H s 24 0.741835 5 H s + 22 0.562743 4 H s 45 -0.487371 10 C s + 52 0.368130 12 H s 16 -0.343867 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.460795D-01 + MO Center= -4.2D-01, 1.4D-02, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.736138 2 C s 6 -1.150802 1 C s + 7 -1.035841 1 C px 30 -0.872054 6 C s + 45 -0.718210 10 C s 47 0.673289 10 C py + 16 -0.616137 2 C px 46 0.574020 10 C px + 50 0.525199 11 H s 8 -0.522275 1 C py + + Vector 26 Occ=0.000000D+00 E= 2.480191D-01 + MO Center= 3.9D-01, 1.3D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.094332 7 H s 52 0.918955 12 H s + 37 -0.907059 8 H s 50 -0.838885 11 H s + 46 -0.831286 10 C px 22 0.768482 4 H s + 32 0.769011 6 C py 24 -0.718849 5 H s + 8 -0.695981 1 C py 45 -0.506025 10 C s + + Vector 27 Occ=0.000000D+00 E= 3.531398D-01 + MO Center= 2.7D-01, 3.3D-01, 2.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.759086 2 C py 16 1.592844 2 C px + 47 1.536941 10 C py 45 -1.437160 10 C s + 32 -1.420630 6 C py 15 1.317393 2 C s + 7 1.133452 1 C px 37 0.973260 8 H s + 35 -0.960038 7 H s 6 0.945488 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.069336D-01 + MO Center= 8.3D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.341680 6 C s 31 2.226474 6 C px + 16 2.205797 2 C px 17 -1.821754 2 C py + 15 1.410662 2 C s 47 -0.985747 10 C py + 32 -0.876537 6 C py 8 0.841606 1 C py + 46 -0.795271 10 C px 52 0.784646 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.473046D-01 + MO Center= -4.9D-01, 5.4D-02, -1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642765 1 C py 4 -0.482811 1 C py + 46 -0.466213 10 C px 31 0.405717 6 C px + 27 -0.390714 6 C px 23 0.382898 5 H s + 42 0.366371 10 C px 47 -0.330117 10 C py + 43 0.314761 10 C py 21 -0.311795 4 H s + + + center of mass + -------------- + x = -0.00143202 y = 0.08586389 z = 0.04749682 + + moments of inertia (a.u.) + ------------------ + 196.997862778761 -13.364242673165 -2.416159245501 + -13.364242673165 217.621754955058 34.694579503434 + -2.416159245501 34.694579503434 374.224733636558 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.343342 0.261422 0.261422 -0.866186 + 1 0 1 0 -0.102333 -1.299962 -1.299962 2.497591 + 1 0 0 1 -0.040495 -0.634563 -0.634563 1.228631 + + 2 2 0 0 -19.619170 -73.643764 -73.643764 127.668358 + 2 1 1 0 0.848662 -4.590672 -4.590672 10.030007 + 2 1 0 1 -0.426490 -0.657667 -0.657667 0.888844 + 2 0 2 0 -20.433693 -66.834242 -66.834242 113.234790 + 2 0 1 1 0.385795 10.627673 10.627673 -20.869552 + 2 0 0 2 -20.914203 -19.001119 -19.001119 17.088035 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.426968 -1.281328 0.266275 -0.001209 0.002245 -0.001740 + 2 C 0.113322 0.078254 0.116682 -0.010747 0.017040 -0.010321 + 3 H -3.011161 -1.883806 -1.625470 0.001334 0.000221 -0.000255 + 4 H -3.920866 -0.066772 1.018728 -0.001898 -0.001594 -0.001617 + 5 H -2.257531 -2.957293 1.447868 0.000416 0.002575 -0.001879 + 6 C 2.375237 -1.166213 0.389835 -0.001607 0.001632 -0.020227 + 7 H 2.451656 -2.914894 1.395195 -0.002659 0.015649 0.007225 + 8 H 4.073884 -0.033569 0.227160 -0.004261 0.003865 -0.002129 + 9 H 0.612258 0.475705 -2.441169 0.022597 -0.049952 -0.013185 + 10 C 0.071565 2.755075 -0.533495 -0.004181 0.004105 0.023438 + 11 H -1.506023 3.877448 0.202533 0.003150 0.004975 0.020705 + 12 H 1.892665 3.686041 -0.431999 -0.000936 -0.000762 -0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.211910 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 474.5 + Time prior to 1st pass: 474.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.870D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 32.000039068488 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2900999260 -2.77D+02 5.63D-05 6.25D-06 475.1 + Grid integrated density: 32.000039058982 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2901012753 -1.35D-06 2.33D-05 4.24D-07 475.4 + Grid integrated density: 32.000039059103 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2901012618 1.35D-08 1.24D-05 5.81D-07 475.7 + Grid integrated density: 32.000039059044 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2901013368 -7.50D-08 2.68D-06 2.25D-08 476.0 + Grid integrated density: 32.000039058906 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2901013395 -2.68D-09 1.01D-06 3.02D-09 476.3 + Grid integrated density: 32.000039058917 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2901013399 -4.08D-10 2.23D-07 8.29D-11 476.6 + Grid integrated density: 32.000039058933 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2901013399 -1.32D-11 8.99D-08 4.96D-12 476.9 + + + Total DFT energy = -156.290101339926 + One electron energy = -447.355204493240 + Coulomb energy = 194.909398567011 + Exchange-Corr. energy = -24.564301246609 + Nuclear repulsion energy = 120.720005832912 + + Numeric. integr. density = 32.000039058933 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008788D+01 + MO Center= 1.2D+00, -5.9D-01, 2.8D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985461 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.261256D-01 + MO Center= 5.5D-02, 1.4D-01, -3.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.382085 2 C s 45 0.238473 10 C s + 6 0.191158 1 C s 10 -0.167358 2 C s + 11 0.165317 2 C s 30 0.158318 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.974909D-01 + MO Center= -8.0D-01, -2.7D-01, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562609 1 C s 45 -0.278947 10 C s + 1 -0.184057 1 C s 2 0.174150 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.717351D-01 + MO Center= 5.6D-01, 1.7D-01, 7.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415794 6 C s 45 -0.401515 10 C s + 26 0.169597 6 C s 25 -0.163630 6 C s + 13 -0.150202 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.212411D-01 + MO Center= 2.4D-01, 3.1D-01, 5.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468893 2 C s 45 -0.276279 10 C s + 30 -0.267007 6 C s 43 -0.194716 10 C py + 6 -0.180368 1 C s 27 -0.151197 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.692682D-01 + MO Center= -1.1D-01, 2.5D-01, -8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.156653 1 C px 43 0.152179 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.465910D-01 + MO Center= 1.4D-01, -4.6D-02, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.214510 1 C py 27 0.200348 6 C px + 12 -0.185782 2 C px 30 0.186556 6 C s + 42 -0.186336 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.298688D-01 + MO Center= -2.2D-01, -2.8D-01, 7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.223058 6 C py 5 0.184674 1 C pz + 21 0.157761 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.911000D-01 + MO Center= -6.5D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.289407 1 C pz 9 0.232812 1 C pz + 19 -0.195482 3 H s 20 -0.182578 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.732834D-01 + MO Center= -1.8D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210816 1 C py 27 -0.194971 6 C px + 3 -0.183717 1 C px 21 0.175430 4 H s + 8 0.172283 1 C py 22 0.170814 4 H s + 36 -0.164851 8 H s 37 -0.160641 8 H s + 23 -0.154278 5 H s 42 0.151299 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.521399D-01 + MO Center= -6.5D-02, 4.7D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.238744 2 C px 42 -0.235011 10 C px + 3 -0.213487 1 C px 52 -0.207703 12 H s + 46 -0.187280 10 C px 51 -0.185022 12 H s + 7 -0.167448 1 C px 4 -0.157239 1 C py + 27 -0.153623 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.239664D-01 + MO Center= 8.7D-02, 3.4D-01, -9.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280970 2 C py 17 0.210994 2 C py + 44 0.209299 10 C pz 43 -0.196021 10 C py + 48 0.179286 10 C pz 39 -0.174926 9 H s + 29 0.152611 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.126645D-01 + MO Center= 6.0D-01, -3.6D-02, -2.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.356395 6 C pz 18 0.317021 2 C pz + 29 0.313823 6 C pz 14 0.269257 2 C pz + 48 -0.233239 10 C pz 44 -0.211793 10 C pz + 39 0.195350 9 H s 32 0.162411 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.456334D-02 + MO Center= 3.7D-01, -2.6D-01, 3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.674835 2 C pz 33 -0.560368 6 C pz + 20 0.448826 3 H s 39 0.394898 9 H s + 14 0.374090 2 C pz 29 -0.275686 6 C pz + 32 -0.216268 6 C py 30 0.184457 6 C s + 6 -0.180834 1 C s 9 0.173232 1 C pz + + Vector 18 Occ=0.000000D+00 E= 6.436114D-02 + MO Center= -9.8D-02, 9.1D-01, -8.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.091066 9 H s 45 -1.029480 10 C s + 50 0.554324 11 H s 48 0.540769 10 C pz + 6 -0.397900 1 C s 22 0.306420 4 H s + 20 0.277968 3 H s 15 -0.248458 2 C s + 30 -0.248520 6 C s 44 0.233896 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.351980D-01 + MO Center= 5.7D-02, -9.0D-02, 1.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.336302 1 C s 24 -0.955662 5 H s + 52 -0.872576 12 H s 37 -0.721391 8 H s + 30 0.634244 6 C s 22 -0.555887 4 H s + 31 0.502750 6 C px 35 -0.460962 7 H s + 47 0.427172 10 C py 20 -0.414594 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.632315D-01 + MO Center= -4.5D-01, 9.3D-01, -2.0D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.116779 11 H s 22 0.901943 4 H s + 46 0.852355 10 C px 52 -0.783449 12 H s + 7 0.644602 1 C px 39 -0.603097 9 H s + 48 -0.528967 10 C pz 35 0.416190 7 H s + 37 -0.332954 8 H s 47 -0.311292 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.691573D-01 + MO Center= -1.9D-01, -6.3D-01, 4.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.994375 5 H s 8 0.949257 1 C py + 22 -0.881565 4 H s 35 0.865222 7 H s + 37 -0.817799 8 H s 32 0.672236 6 C py + 47 0.345809 10 C py 45 -0.290488 10 C s + 33 -0.280640 6 C pz 4 0.260382 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.795454D-01 + MO Center= -7.1D-01, 8.4D-02, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.692851 1 C s 20 -1.154632 3 H s + 45 -0.894620 10 C s 50 0.853099 11 H s + 22 -0.693917 4 H s 52 0.571238 12 H s + 30 -0.549188 6 C s 37 0.525055 8 H s + 47 -0.466484 10 C py 24 -0.460228 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.009485D-01 + MO Center= 8.6D-01, 4.7D-01, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.499726 10 C s 30 1.483125 6 C s + 52 1.022843 12 H s 35 -0.965688 7 H s + 37 -0.926405 8 H s 50 0.757984 11 H s + 15 0.483130 2 C s 48 -0.462150 10 C pz + 17 0.430976 2 C py 20 0.353027 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.088520D-01 + MO Center= -9.6D-01, -6.7D-01, -1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.326140 3 H s 9 1.229150 1 C pz + 30 -0.926240 6 C s 24 -0.831448 5 H s + 22 -0.818964 4 H s 35 0.508937 7 H s + 15 0.475170 2 C s 37 0.430421 8 H s + 39 -0.406203 9 H s 18 -0.389693 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.391852D-01 + MO Center= 1.1D-01, -1.6D-01, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.056240 7 H s 24 -0.950411 5 H s + 52 0.805100 12 H s 22 0.784062 4 H s + 46 -0.780045 10 C px 50 -0.731096 11 H s + 8 -0.706320 1 C py 37 -0.670768 8 H s + 32 0.633431 6 C py 45 -0.626347 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.562344D-01 + MO Center= -4.9D-01, -8.1D-03, 5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.854305 2 C s 6 -1.233003 1 C s + 7 -1.074243 1 C px 47 0.936249 10 C py + 45 -0.856292 10 C s 16 -0.743090 2 C px + 30 -0.716519 6 C s 8 -0.584916 1 C py + 31 0.417698 6 C px 46 0.395249 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.441807D-01 + MO Center= 3.2D-01, 1.8D-01, 6.5D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.869389 2 C py 45 -1.438651 10 C s + 47 1.415294 10 C py 32 -1.387363 6 C py + 16 1.347593 2 C px 7 1.165038 1 C px + 37 1.170783 8 H s 6 1.054351 1 C s + 35 -1.034383 7 H s 15 0.714981 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.156708D-01 + MO Center= 9.9D-01, -4.3D-01, 2.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.898613 6 C s 16 -2.633172 2 C px + 31 -2.461923 6 C px 15 -2.216455 2 C s + 17 1.473332 2 C py 32 1.154297 6 C py + 8 -0.871434 1 C py 46 0.770775 10 C px + 52 -0.645493 12 H s 47 0.572330 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.484787D-01 + MO Center= -5.7D-01, 2.5D-01, -9.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.600381 1 C py 4 -0.485956 1 C py + 47 -0.486304 10 C py 46 -0.457412 10 C px + 42 0.415126 10 C px 23 0.363996 5 H s + 27 -0.331281 6 C px 43 0.322605 10 C py + 51 0.312913 12 H s 21 -0.300972 4 H s + + + center of mass + -------------- + x = -0.01041110 y = 0.08056594 z = 0.06513128 + + moments of inertia (a.u.) + ------------------ + 195.191432632373 -15.638497391114 -7.008605201057 + -15.638497391114 220.709271785360 43.643720431976 + -7.008605201057 43.643720431976 364.436504299205 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.233210 0.521662 0.521662 -1.276535 + 1 0 1 0 0.022590 -1.329091 -1.329091 2.680773 + 1 0 0 1 -0.022844 -0.808638 -0.808638 1.594431 + + 2 2 0 0 -19.362251 -72.764887 -72.764887 126.167523 + 2 1 1 0 0.540967 -5.359475 -5.359475 11.259917 + 2 1 0 1 -0.314702 -1.994553 -1.994553 3.674403 + 2 0 2 0 -19.610783 -64.753874 -64.753874 109.896965 + 2 0 1 1 0.357254 13.368761 13.368761 -26.380269 + 2 0 0 2 -21.114277 -20.689642 -20.689642 20.265007 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.423737 -1.279964 0.268223 -0.001856 0.003017 -0.006206 + 2 C 0.118901 0.038317 0.271109 -0.005855 0.013803 -0.031832 + 3 H -3.038365 -1.776576 -1.656984 -0.003226 -0.002083 -0.000750 + 4 H -3.907988 -0.092173 1.082836 -0.000624 -0.000592 -0.002281 + 5 H -2.260448 -3.013573 1.352803 0.003595 0.006128 -0.002623 + 6 C 2.345037 -1.109070 0.521348 -0.000746 0.000978 -0.022963 + 7 H 2.450662 -2.927528 1.387991 -0.005599 0.016282 0.005083 + 8 H 4.058480 -0.002663 0.284602 -0.002502 0.004452 -0.002588 + 9 H 0.308732 1.153479 -2.580967 0.027213 -0.084265 -0.001698 + 10 C 0.077864 2.655600 -0.717240 -0.008689 0.023363 0.031470 + 11 H -1.461810 3.837943 0.148923 -0.002300 0.013377 0.032629 + 12 H 1.865809 3.672563 -0.485418 0.000588 0.005540 0.001760 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.290101 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 477.6 + Time prior to 1st pass: 477.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.935D+05 #integrals = 8.852D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 31.999961467988 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3468778775 -2.77D+02 5.63D-05 7.36D-06 478.2 + Grid integrated density: 31.999961478939 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3468795595 -1.68D-06 1.66D-05 2.29D-07 478.5 + Grid integrated density: 31.999961480723 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3468795598 -2.41D-10 8.33D-06 3.17D-07 478.8 + Grid integrated density: 31.999961480692 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3468795997 -4.00D-08 1.68D-06 8.63D-09 479.1 + Grid integrated density: 31.999961480687 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3468796007 -9.32D-10 6.01D-07 1.50D-09 479.4 + Grid integrated density: 31.999961480746 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3468796009 -2.04D-10 8.90D-08 8.97D-12 479.7 + Grid integrated density: 31.999961480755 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3468796009 -1.99D-12 2.98D-08 7.53D-13 480.0 + + + Total DFT energy = -156.346879600869 + One electron energy = -447.215732045794 + Coulomb energy = 194.885429274226 + Exchange-Corr. energy = -24.609375947042 + Nuclear repulsion energy = 120.592799117742 + + Numeric. integr. density = 31.999961480755 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009380D+01 + MO Center= 1.2D+00, -5.6D-01, 3.3D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985323 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.147995D-01 + MO Center= 3.6D-02, 1.2D-01, -2.2D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.343588 2 C s 45 0.255108 10 C s + 6 0.210949 1 C s 30 0.181698 6 C s + 11 0.168292 2 C s 10 -0.163521 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.938654D-01 + MO Center= -7.6D-01, -1.1D-01, -4.2D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542743 1 C s 45 -0.349788 10 C s + 1 -0.176969 1 C s 2 0.167169 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770038D-01 + MO Center= 5.0D-01, 1.3D-01, 5.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415467 6 C s 45 -0.385077 10 C s + 26 0.172344 6 C s 25 -0.164936 6 C s + 12 0.151593 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.162787D-01 + MO Center= 3.0D-01, 1.6D-02, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475157 2 C s 30 -0.270353 6 C s + 45 -0.225426 10 C s 6 -0.187094 1 C s + 27 -0.183053 6 C px 43 -0.164883 10 C py + 3 0.151443 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.585354D-01 + MO Center= -5.1D-02, 4.1D-01, -9.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.189337 10 C py 49 0.162406 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451592D-01 + MO Center= 2.3D-01, -6.6D-02, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.214368 2 C px 4 -0.192585 1 C py + 42 0.193134 10 C px 27 -0.176296 6 C px + 28 0.162600 6 C py 30 -0.160394 6 C s + 16 0.155162 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.392332D-01 + MO Center= -8.8D-02, 3.8D-02, -2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.206663 10 C pz 28 0.192810 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.929313D-01 + MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.325443 1 C pz 9 0.259182 1 C pz + 19 -0.216024 3 H s 20 -0.201071 3 H s + 44 -0.160724 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721529D-01 + MO Center= -3.4D-01, -4.1D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.212911 1 C py 27 0.211559 6 C px + 3 0.205436 1 C px 23 0.178119 5 H s + 8 -0.174429 1 C py 21 -0.166247 4 H s + 22 -0.164389 4 H s 24 0.162875 5 H s + 7 0.158535 1 C px 36 0.156342 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.520523D-01 + MO Center= -5.4D-02, 7.2D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.274571 10 C px 12 -0.240720 2 C px + 46 0.226016 10 C px 52 0.215778 12 H s + 51 0.201326 12 H s 3 0.194750 1 C px + 27 0.152772 6 C px 7 0.151545 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.264692D-01 + MO Center= 2.1D-01, 2.0D-01, -2.7D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.293814 2 C py 43 -0.228323 10 C py + 17 0.211091 2 C py 44 0.192942 10 C pz + 35 0.174254 7 H s 47 -0.171873 10 C py + 28 -0.170940 6 C py 48 0.157143 10 C pz + 34 0.152527 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.352463D-01 + MO Center= 5.6D-01, -2.0D-01, 1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.354479 6 C pz 29 0.325818 6 C pz + 18 0.321653 2 C pz 14 0.301366 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.791393D-02 + MO Center= 4.1D-01, -2.5D-01, 1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.617708 2 C pz 33 -0.593335 6 C pz + 20 0.411477 3 H s 14 0.362902 2 C pz + 39 0.310627 9 H s 29 -0.303281 6 C pz + 32 -0.225565 6 C py 17 0.167082 2 C py + 9 0.160844 1 C pz 22 -0.160960 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.103139D-01 + MO Center= -4.3D-01, 5.9D-01, -3.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.267167 10 C s 6 1.052153 1 C s + 39 -0.857229 9 H s 50 -0.733787 11 H s + 22 -0.660894 4 H s 20 -0.576676 3 H s + 30 0.513397 6 C s 52 -0.458700 12 H s + 37 -0.434461 8 H s 24 -0.427794 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.471017D-01 + MO Center= 1.8D-01, 3.3D-01, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938351 5 H s 52 0.927046 12 H s + 46 -0.762022 10 C px 37 0.640354 8 H s + 39 -0.634976 9 H s 6 -0.607988 1 C s + 50 -0.561673 11 H s 30 -0.522868 6 C s + 31 -0.472477 6 C px 8 0.459048 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.695200D-01 + MO Center= 4.4D-01, -4.3D-01, 3.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029527 7 H s 37 -0.886276 8 H s + 24 0.840731 5 H s 32 0.747392 6 C py + 8 0.700081 1 C py 52 -0.513472 12 H s + 50 0.435982 11 H s 46 0.382503 10 C px + 33 -0.324992 6 C pz 48 -0.320759 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.792821D-01 + MO Center= -1.0D+00, 3.6D-01, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.529581 1 C s 22 -1.365221 4 H s + 45 -1.210901 10 C s 39 0.963650 9 H s + 52 0.698112 12 H s 20 -0.580854 3 H s + 7 -0.510688 1 C px 48 0.455785 10 C pz + 8 0.369518 1 C py 46 -0.301020 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.834054D-01 + MO Center= -4.6D-01, 1.4D-01, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.082904 1 C s 20 -1.056413 3 H s + 50 1.051960 11 H s 30 -0.759779 6 C s + 48 -0.639738 10 C pz 37 0.632174 8 H s + 39 -0.591690 9 H s 24 -0.575803 5 H s + 47 -0.567307 10 C py 9 -0.546701 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.016747D-01 + MO Center= 7.7D-01, 1.2D-01, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.647935 6 C s 45 -1.160664 10 C s + 35 -1.013883 7 H s 37 -0.943639 8 H s + 52 0.878192 12 H s 50 0.619882 11 H s + 48 -0.473968 10 C pz 6 -0.454756 1 C s + 22 0.449484 4 H s 17 0.421508 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.110331D-01 + MO Center= -1.1D+00, 7.6D-02, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.259075 3 H s 9 1.097932 1 C pz + 39 -0.825995 9 H s 50 0.815959 11 H s + 22 -0.773850 4 H s 48 -0.701438 10 C pz + 24 -0.565118 5 H s 45 -0.505917 10 C s + 15 0.496979 2 C s 52 0.391379 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.356454D-01 + MO Center= 3.6D-02, -1.7D-01, 3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.074826 5 H s 35 -0.949362 7 H s + 52 -0.863330 12 H s 46 0.787413 10 C px + 8 0.732940 1 C py 22 -0.720916 4 H s + 45 0.718185 10 C s 50 0.678687 11 H s + 37 0.610627 8 H s 7 -0.560611 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.601534D-01 + MO Center= -4.1D-01, 8.2D-02, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.866123 2 C s 6 -1.138789 1 C s + 47 1.058510 10 C py 45 -1.046834 10 C s + 7 -1.035130 1 C px 30 -0.720856 6 C s + 16 -0.679075 2 C px 8 -0.560877 1 C py + 39 0.382142 9 H s 52 -0.372935 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.421767D-01 + MO Center= 2.6D-01, 9.3D-02, 2.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.879493 2 C py 32 -1.369139 6 C py + 45 -1.327265 10 C s 16 1.312324 2 C px + 47 1.261126 10 C py 7 1.222359 1 C px + 37 1.192489 8 H s 6 1.126048 1 C s + 35 -1.084890 7 H s 18 -0.529852 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.254821D-01 + MO Center= 1.0D+00, -4.4D-01, 2.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.972652 6 C s 16 2.714560 2 C px + 31 2.538091 6 C px 15 2.353791 2 C s + 17 -1.392711 2 C py 32 -1.208769 6 C py + 8 0.898602 1 C py 46 -0.766482 10 C px + 52 0.627580 12 H s 24 0.545043 5 H s + + Vector 29 Occ=0.000000D+00 E= 6.499322D-01 + MO Center= -5.9D-01, 3.2D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625653 1 C py 46 -0.514709 10 C px + 47 -0.500739 10 C py 4 -0.497040 1 C py + 42 0.442272 10 C px 15 -0.361012 2 C s + 23 0.359594 5 H s 51 0.343743 12 H s + 27 -0.299707 6 C px 43 0.299273 10 C py + + + center of mass + -------------- + x = -0.02213999 y = 0.09430789 z = 0.06453529 + + moments of inertia (a.u.) + ------------------ + 199.735768660397 -16.016064266554 -11.187913058924 + -16.016064266554 222.667261562852 49.951694952347 + -11.187913058924 49.951694952347 362.987359060208 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.178515 0.798273 0.798273 -1.775062 + 1 0 1 0 0.038885 -1.655293 -1.655293 3.349471 + 1 0 0 1 -0.074609 -0.777140 -0.777140 1.479670 + + 2 2 0 0 -19.182893 -72.048477 -72.048477 124.914061 + 2 1 1 0 0.409539 -5.433331 -5.433331 11.276201 + 2 1 0 1 -0.141687 -3.238916 -3.238916 6.336144 + 2 0 2 0 -19.403414 -65.294055 -65.294055 111.184696 + 2 0 1 1 -0.040510 15.353136 15.353136 -30.746782 + 2 0 0 2 -20.753046 -21.752557 -21.752557 22.752068 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.407718 -1.298570 0.270221 -0.001111 0.002231 -0.005157 + 2 C 0.118151 0.039936 0.271310 -0.002538 0.004210 -0.011640 + 3 H -3.104480 -1.651516 -1.662040 -0.003956 -0.002203 -0.001077 + 4 H -3.850749 -0.166426 1.224883 0.000794 -0.000229 -0.002329 + 5 H -2.218826 -3.109737 1.220026 0.003025 0.005323 -0.002307 + 6 C 2.336157 -1.065741 0.619953 -0.002641 0.002274 -0.015368 + 7 H 2.447774 -2.937971 1.388466 -0.005109 0.011414 0.002764 + 8 H 4.061940 0.016723 0.381079 -0.002159 0.003222 -0.002367 + 9 H -0.096921 1.793785 -2.727784 0.017264 -0.044183 0.009467 + 10 C 0.045418 2.645464 -0.804228 -0.004148 0.006801 0.003352 + 11 H -1.411674 3.827436 0.143815 0.001518 0.007358 0.023577 + 12 H 1.845828 3.650638 -0.632315 -0.000939 0.003781 0.001086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.346880 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 480.7 + Time prior to 1st pass: 480.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.923D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3675679532 -2.76D+02 4.73D-05 5.66D-06 481.6 + d= 0,ls=0.0,diis 2 -156.3675693865 -1.43D-06 7.76D-06 4.58D-08 481.9 + d= 0,ls=0.0,diis 3 -156.3675694023 -1.58D-08 2.00D-06 7.90D-09 482.2 + d= 0,ls=0.0,diis 4 -156.3675694029 -6.75D-10 9.28D-07 3.48D-09 482.5 + d= 0,ls=0.0,diis 5 -156.3675694034 -4.27D-10 3.10D-07 3.25D-10 482.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3675694034 -4.35D-11 4.82D-08 5.45D-12 483.1 + d= 0,ls=0.0,diis 7 -156.3675694034 -1.14D-12 1.44D-08 1.72D-13 483.4 + + + Total DFT energy = -156.367569403409 + One electron energy = -446.072135400168 + Coulomb energy = 194.315173866538 + Exchange-Corr. energy = -24.608647486465 + Nuclear repulsion energy = 119.998039616686 + + Numeric. integr. density = 31.999996512225 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009788D+01 + MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985186 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.077802D-01 + MO Center= 2.1D-02, 8.2D-02, 4.5D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332418 2 C s 45 0.249281 10 C s + 6 0.227050 1 C s 30 0.194369 6 C s + 11 0.171031 2 C s 10 -0.162619 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916647D-01 + MO Center= -6.8D-01, 9.3D-02, -8.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508732 1 C s 45 -0.411360 10 C s + 1 -0.165989 1 C s 2 0.156754 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.786951D-01 + MO Center= 4.1D-01, 4.2D-02, 6.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415285 6 C s 45 -0.346594 10 C s + 6 -0.217629 1 C s 26 0.173426 6 C s + 25 -0.164972 6 C s 12 0.162640 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.177937D-01 + MO Center= 3.5D-01, -9.4D-02, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470776 2 C s 30 -0.277269 6 C s + 45 -0.201912 10 C s 27 -0.187873 6 C px + 6 -0.186172 1 C s 43 -0.154016 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.514705D-01 + MO Center= 3.3D-01, -1.1D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.236948 6 C py 3 -0.167609 1 C px + 34 -0.152902 7 H s 13 0.151371 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.446108D-01 + MO Center= 1.3D-01, 3.6D-02, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.195498 2 C px 4 0.194518 1 C py + 27 0.191715 6 C px 42 -0.179560 10 C px + 51 -0.150575 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.382593D-01 + MO Center= -5.1D-01, 5.2D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.261115 10 C pz 48 0.187163 10 C pz + 38 -0.171943 9 H s 5 0.167282 1 C pz + 39 -0.150632 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.895176D-01 + MO Center= -1.0D+00, 1.3D-01, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304904 1 C pz 9 0.243042 1 C pz + 44 -0.207568 10 C pz 19 -0.196955 3 H s + 20 -0.181807 3 H s 48 -0.167571 10 C pz + 21 0.153237 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702375D-01 + MO Center= -4.0D-01, -4.4D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.225264 1 C py 23 -0.197450 5 H s + 27 -0.191581 6 C px 3 -0.187904 1 C px + 8 0.183868 1 C py 24 -0.184610 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.576886D-01 + MO Center= 4.7D-02, 7.8D-01, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.284041 10 C px 12 -0.240760 2 C px + 46 0.236167 10 C px 52 0.189961 12 H s + 51 0.188434 12 H s 3 0.178994 1 C px + 27 0.166633 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.328073D-01 + MO Center= 2.2D-01, -6.6D-03, 6.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275920 2 C py 43 -0.243943 10 C py + 17 0.191856 2 C py 47 -0.187020 10 C py + 28 -0.173424 6 C py 35 0.170302 7 H s + 4 -0.163820 1 C py 3 -0.157508 1 C px + 34 0.153253 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.405893D-01 + MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.355929 6 C pz 29 0.328423 6 C pz + 18 0.305584 2 C pz 14 0.298005 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.848555D-02 + MO Center= 4.3D-01, -2.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.600892 6 C pz 18 0.596030 2 C pz + 14 0.358101 2 C pz 20 0.342333 3 H s + 29 -0.316234 6 C pz 39 0.277115 9 H s + 32 -0.228740 6 C py 22 -0.215652 4 H s + 50 -0.206724 11 H s 17 0.192868 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.179217D-01 + MO Center= -3.8D-01, 2.9D-01, -1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231584 1 C s 45 1.233456 10 C s + 39 -0.680830 9 H s 22 -0.664187 4 H s + 50 -0.649071 11 H s 20 -0.639124 3 H s + 30 0.631566 6 C s 52 -0.628090 12 H s + 24 -0.622160 5 H s 37 -0.522065 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.542137D-01 + MO Center= -1.3D-01, 3.8D-01, -9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.865318 12 H s 24 0.817583 5 H s + 46 -0.820530 10 C px 50 -0.673993 11 H s + 39 -0.664789 9 H s 37 0.547957 8 H s + 22 -0.539146 4 H s 8 0.527277 1 C py + 31 -0.445918 6 C px 20 -0.438668 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.687204D-01 + MO Center= 4.8D-01, -3.9D-01, 3.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.013403 7 H s 37 -0.929496 8 H s + 32 0.740494 6 C py 24 0.714532 5 H s + 8 0.666644 1 C py 52 -0.493163 12 H s + 22 -0.412542 4 H s 50 0.398328 11 H s + 46 0.365343 10 C px 6 0.361623 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.831820D-01 + MO Center= -8.8D-01, 3.0D-01, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.794818 1 C s 45 -1.513696 10 C s + 22 -0.902953 4 H s 20 -0.857141 3 H s + 39 0.750509 9 H s 24 -0.708204 5 H s + 50 0.706865 11 H s 52 0.707719 12 H s + 7 -0.329139 1 C px 47 -0.273355 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.909015D-01 + MO Center= -2.2D-01, 2.2D-01, -2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.990126 6 C s 39 0.929647 9 H s + 48 0.760111 10 C pz 50 -0.748413 11 H s + 20 0.721433 3 H s 22 -0.700972 4 H s + 37 -0.653905 8 H s 9 0.604014 1 C pz + 35 -0.594018 7 H s 45 -0.523834 10 C s + + Vector 23 Occ=0.000000D+00 E= 1.993267D-01 + MO Center= 3.6D-01, -5.9D-02, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.538333 6 C s 35 -0.932282 7 H s + 45 -0.863705 10 C s 37 -0.857958 8 H s + 52 0.692390 12 H s 22 0.666255 4 H s + 9 -0.637199 1 C pz 50 0.592216 11 H s + 6 -0.568419 1 C s 20 -0.543600 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.086665D-01 + MO Center= -1.0D+00, 4.6D-01, -4.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.114044 3 H s 39 -1.031895 9 H s + 50 0.962343 11 H s 9 0.935230 1 C pz + 48 -0.889241 10 C pz 22 -0.837237 4 H s + 47 -0.348937 10 C py 15 0.304183 2 C s + 45 -0.253470 10 C s 52 0.250378 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354582D-01 + MO Center= 1.1D-01, -8.5D-02, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.092822 5 H s 52 -0.991051 12 H s + 35 -0.841053 7 H s 46 0.832049 10 C px + 8 0.724475 1 C py 37 0.672079 8 H s + 45 0.609013 10 C s 22 -0.603657 4 H s + 50 0.570604 11 H s 7 -0.528917 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.560043D-01 + MO Center= -3.7D-01, 1.6D-01, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868011 2 C s 6 -1.090238 1 C s + 45 -1.094994 10 C s 47 1.054270 10 C py + 7 -0.974615 1 C px 30 -0.739373 6 C s + 16 -0.638653 2 C px 8 -0.577050 1 C py + 39 0.352651 9 H s 31 0.320497 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.448822D-01 + MO Center= 2.0D-01, 4.8D-02, 3.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.941465 2 C py 32 -1.327040 6 C py + 7 1.271946 1 C px 16 1.250532 2 C px + 45 -1.235406 10 C s 47 1.231191 10 C py + 37 1.153953 8 H s 6 1.136749 1 C s + 35 -1.105240 7 H s 31 -0.609739 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.343565D-01 + MO Center= 1.0D+00, -4.4D-01, 2.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.930175 6 C s 16 2.709260 2 C px + 31 2.552740 6 C px 15 2.340314 2 C s + 17 -1.369093 2 C py 32 -1.213414 6 C py + 8 0.912862 1 C py 46 -0.785561 10 C px + 18 0.686176 2 C pz 52 0.649248 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.497003D-01 + MO Center= -5.5D-01, 3.1D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.628347 1 C py 46 -0.578369 10 C px + 4 -0.497139 1 C py 42 0.456454 10 C px + 47 -0.386405 10 C py 23 0.361855 5 H s + 51 0.357086 12 H s 15 -0.327628 2 C s + 27 -0.301106 6 C px 43 0.273770 10 C py + + + center of mass + -------------- + x = -0.03145604 y = 0.10459714 z = 0.03041221 + + moments of inertia (a.u.) + ------------------ + 206.746748725040 -15.167192891072 -14.026526282565 + -15.167192891072 224.018456531355 55.227092661047 + -14.026526282565 55.227092661047 365.454979948975 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170742 1.005960 1.005960 -2.182663 + 1 0 1 0 0.059585 -1.882305 -1.882305 3.824194 + 1 0 0 1 -0.075241 -0.259229 -0.259229 0.443217 + + 2 2 0 0 -19.095627 -71.562364 -71.562364 124.029101 + 2 1 1 0 0.296546 -5.085260 -5.085260 10.467065 + 2 1 0 1 0.025830 -4.127970 -4.127970 8.281769 + 2 0 2 0 -19.259591 -66.810366 -66.810366 114.361141 + 2 0 1 1 -0.378265 17.111796 17.111796 -34.601857 + 2 0 0 2 -20.620412 -22.654431 -22.654431 24.688451 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.387421 -1.327052 0.262368 -0.000526 0.001135 -0.002468 + 2 C 0.125341 0.037600 0.163759 -0.001409 0.001813 -0.003128 + 3 H -3.197409 -1.557825 -1.640352 -0.002285 -0.001250 -0.000570 + 4 H -3.761536 -0.250902 1.376690 0.000698 -0.000098 -0.001390 + 5 H -2.160688 -3.197125 1.097556 0.001319 0.002595 -0.001199 + 6 C 2.332740 -1.043901 0.665860 -0.001599 0.001502 -0.007507 + 7 H 2.438379 -2.943193 1.398881 -0.002886 0.005684 0.001002 + 8 H 4.079864 0.008454 0.458627 -0.001539 0.001683 -0.001412 + 9 H -0.502764 2.270346 -2.844760 0.009007 -0.019499 0.005663 + 10 C 0.002619 2.670973 -0.880616 -0.002072 0.002621 0.000812 + 11 H -1.353631 3.844152 0.176682 0.002414 0.002263 0.010223 + 12 H 1.835447 3.624568 -0.848334 -0.001122 0.001551 -0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.367569 + string: sum0,sum0_old= 4.6082643026187843E-002 4.6339873513995614E-002 1 T 0.10000000000000001 1 +@zts 3 0.002028 0.046222 -156.3732432 -156.2119105 -156.3732427 -156.2119105 -156.3180848 + string: Path Energy # 3 + string: 1 -156.37324321769617 + string: 2 -156.36760777252880 + string: 3 -156.34709333488473 + string: 4 -156.29083028155230 + string: 5 -156.21236949830478 + string: 6 -156.21191049775314 + string: 7 -156.29010133992591 + string: 8 -156.34687960086850 + string: 9 -156.36756940340888 + string: 10 -156.37324274697954 + string: iteration # 4 + string: = 3.6833501478067451E-002 + string: = 3.9348917988372820 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 484.0 + Time prior to 1st pass: 484.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.921D+05 #integrals = 8.775D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3686177058 -2.76D+02 3.22D-04 1.88D-04 484.7 + d= 0,ls=0.0,diis 2 -156.3686490898 -3.14D-05 6.41D-05 2.24D-06 485.0 + d= 0,ls=0.0,diis 3 -156.3686492564 -1.67D-07 2.50D-05 2.02D-06 485.3 + d= 0,ls=0.0,diis 4 -156.3686495230 -2.67D-07 5.47D-06 6.44D-08 485.6 + d= 0,ls=0.0,diis 5 -156.3686495269 -3.92D-09 2.82D-06 3.35D-08 485.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3686495313 -4.40D-09 5.16D-07 4.64D-10 486.2 + d= 0,ls=0.0,diis 7 -156.3686495314 -6.64D-11 2.22D-07 4.90D-11 486.5 + + + Total DFT energy = -156.368649531393 + One electron energy = -445.929154385157 + Coulomb energy = 194.242131399785 + Exchange-Corr. energy = -24.606329976739 + Nuclear repulsion energy = 119.924703430718 + + Numeric. integr. density = 31.999995623033 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009843D+01 + MO Center= 5.7D-02, 1.5D+00, 1.1D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985171 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.072642D-01 + MO Center= 3.7D-02, 5.3D-02, 1.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332415 2 C s 30 0.248260 6 C s + 6 0.228183 1 C s 45 0.194886 10 C s + 11 0.171138 2 C s 10 -0.162565 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.913679D-01 + MO Center= -2.9D-01, -5.8D-01, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508153 1 C s 30 -0.411168 6 C s + 1 -0.165935 1 C s 2 0.156759 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787130D-01 + MO Center= 2.0D-01, 4.0D-01, 1.6D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415099 10 C s 30 -0.348659 6 C s + 6 -0.217363 1 C s 13 0.199111 2 C py + 41 0.173073 10 C s 40 -0.164597 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.179645D-01 + MO Center= 3.5D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470564 2 C s 45 -0.278451 10 C s + 43 -0.209287 10 C py 30 -0.200067 6 C s + 6 -0.186214 1 C s 3 0.150053 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.516745D-01 + MO Center= 2.5D-03, 4.7D-01, 5.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273043 10 C px 12 0.201143 2 C px + 46 0.175196 10 C px 28 0.167613 6 C py + 4 -0.164057 1 C py 49 -0.156409 11 H s + 16 0.150553 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.443938D-01 + MO Center= 3.3D-02, 1.7D-01, 2.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228861 2 C py 43 -0.220610 10 C py + 27 0.206131 6 C px 3 -0.183046 1 C px + 17 0.156597 2 C py 36 0.150422 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.370805D-01 + MO Center= 1.8D-01, -7.0D-01, -5.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.273622 6 C pz 5 0.209378 1 C pz + 33 0.198853 6 C pz 38 -0.170696 9 H s + 9 0.152338 1 C pz 14 0.150932 2 C pz + 39 -0.150643 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.885748D-01 + MO Center= -3.7D-01, -9.2D-01, -4.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.308709 1 C pz 9 0.246087 1 C pz + 29 -0.239353 6 C pz 19 -0.195081 3 H s + 33 -0.194040 6 C pz 20 -0.180253 3 H s + 23 0.151409 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.702994D-01 + MO Center= -6.3D-01, -1.8D-02, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.284316 1 C py 8 0.225370 1 C py + 21 0.196791 4 H s 42 0.187489 10 C px + 22 0.184078 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.587179D-01 + MO Center= 6.7D-01, -2.8D-01, -3.5D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.277361 6 C py 13 -0.240698 2 C py + 32 0.225486 6 C py 43 0.213715 10 C py + 36 0.185776 8 H s 37 0.185842 8 H s + 17 -0.150332 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.331765D-01 + MO Center= 4.0D-02, 2.7D-01, 2.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.291722 2 C px 3 -0.225693 1 C px + 27 -0.220629 6 C px 16 0.203428 2 C px + 7 -0.183399 1 C px 42 -0.183133 10 C px + 31 -0.171071 6 C px 50 0.167740 11 H s + 28 0.157191 6 C py 46 -0.155833 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.407520D-01 + MO Center= 2.2D-02, 6.5D-01, 1.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376345 10 C pz 44 0.348537 10 C pz + 18 0.314932 2 C pz 14 0.309735 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.795844D-02 + MO Center= -1.6D-02, 5.7D-01, 1.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639625 10 C pz 18 0.627368 2 C pz + 14 0.376443 2 C pz 20 0.342087 3 H s + 44 -0.338218 10 C pz 39 0.283419 9 H s + 24 -0.212976 5 H s 35 -0.204839 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.181077D-01 + MO Center= 2.9D-02, -4.0D-01, -1.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.237490 1 C s 30 1.224791 6 C s + 24 -0.665745 5 H s 39 -0.664137 9 H s + 35 -0.643235 7 H s 37 -0.638628 8 H s + 45 0.637929 10 C s 20 -0.633013 3 H s + 22 -0.633400 4 H s 52 -0.529854 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.549530D-01 + MO Center= 2.4D-01, -2.6D-01, 2.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.863278 8 H s 22 0.793478 4 H s + 32 -0.731316 6 C py 8 -0.689567 1 C py + 35 -0.682264 7 H s 39 -0.657165 9 H s + 24 -0.568618 5 H s 52 0.557887 12 H s + 20 -0.466753 3 H s 47 -0.468509 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.685969D-01 + MO Center= -2.0D-01, 7.3D-01, 1.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.019796 11 H s 52 -0.923677 12 H s + 46 0.844668 10 C px 22 0.713921 4 H s + 7 0.663215 1 C px 31 0.491419 6 C px + 37 -0.479073 8 H s 24 -0.421136 5 H s + 35 0.383027 7 H s 6 0.374491 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.833363D-01 + MO Center= -1.9D-01, -8.6D-01, -1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.786351 1 C s 30 -1.533318 6 C s + 24 -0.865967 5 H s 20 -0.852949 3 H s + 39 0.772763 9 H s 22 -0.736213 4 H s + 35 0.713507 7 H s 37 0.701984 8 H s + 16 0.290656 2 C px 31 -0.256217 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.906198D-01 + MO Center= 7.4D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.061419 10 C s 39 0.902959 9 H s + 33 0.831319 6 C pz 20 0.703034 3 H s + 35 -0.698906 7 H s 9 0.688884 1 C pz + 52 -0.681838 12 H s 24 -0.673630 5 H s + 50 -0.651863 11 H s 30 -0.572112 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.995027D-01 + MO Center= 3.2D-02, 3.5D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.483378 10 C s 50 -0.896360 11 H s + 30 -0.828067 6 C s 52 -0.821997 12 H s + 24 0.689283 5 H s 9 -0.681024 1 C pz + 37 0.666184 8 H s 35 0.627872 7 H s + 20 -0.584546 3 H s 33 -0.561287 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.079811D-01 + MO Center= -6.5D-02, -1.1D+00, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.090141 3 H s 39 -1.027727 9 H s + 35 0.975393 7 H s 33 -0.955887 6 C pz + 9 0.949553 1 C pz 24 -0.852366 5 H s + 15 0.278628 2 C s 30 -0.251723 6 C s + 5 0.244898 1 C pz 37 0.242895 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.355190D-01 + MO Center= -5.7D-02, 2.4D-01, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.080000 4 H s 37 -1.001308 8 H s + 32 0.884071 6 C py 8 -0.844365 1 C py + 50 -0.830933 11 H s 52 0.681690 12 H s + 46 -0.630500 10 C px 24 -0.600547 5 H s + 30 0.587278 6 C s 35 0.577343 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.556357D-01 + MO Center= -7.8D-02, -3.4D-01, -5.1D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.867074 2 C s 6 -1.098813 1 C s + 30 -1.086791 6 C s 31 1.079648 6 C px + 7 -0.979695 1 C px 45 -0.737677 10 C s + 17 -0.700256 2 C py 8 -0.567882 1 C py + 47 0.371962 10 C py 39 0.338218 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.451040D-01 + MO Center= 9.5D-02, 2.2D-01, 1.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.361698 2 C px 46 -1.494789 10 C px + 30 -1.223112 6 C s 52 1.152635 12 H s + 6 1.126534 1 C s 50 -1.100929 11 H s + 31 0.964331 6 C px 7 0.958448 1 C px + 32 -0.958655 6 C py 8 0.922763 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.336850D-01 + MO Center= 5.3D-02, 1.2D+00, 8.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.107476 2 C py 45 -2.926560 10 C s + 47 2.868473 10 C py 15 2.331553 2 C s + 31 -0.895989 6 C px 7 0.854119 1 C px + 37 0.647709 8 H s 22 0.603242 4 H s + 6 0.463987 1 C s 8 -0.428813 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.500876D-01 + MO Center= -3.2D-02, -5.6D-01, 2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.615199 6 C px 8 0.499582 1 C py + 7 -0.480336 1 C px 27 -0.465862 6 C px + 3 0.426698 1 C px 21 -0.363316 4 H s + 36 -0.356724 8 H s 43 0.335617 10 C py + 15 0.316923 2 C s 4 -0.311134 1 C py + + + center of mass + -------------- + x = -0.00631929 y = 0.06364167 z = 0.04630582 + + moments of inertia (a.u.) + ------------------ + 198.361396217075 -4.504899967822 17.138087730002 + -4.504899967822 213.563948205746 0.222744328822 + 17.138087730002 0.222744328822 385.345567987316 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023319 0.136543 0.136543 -0.296404 + 1 0 1 0 -0.192970 -0.425935 -0.425935 0.658901 + 1 0 0 1 -0.038842 -0.641732 -0.641732 1.244622 + + 2 2 0 0 -18.890504 -75.072123 -75.072123 131.253742 + 2 1 1 0 0.151214 -1.431192 -1.431192 3.013597 + 2 1 0 1 -0.107297 5.389768 5.389768 -10.886833 + 2 0 2 0 -19.372053 -69.213650 -69.213650 119.055246 + 2 0 1 1 -0.109456 0.037265 0.037265 -0.183987 + 2 0 0 2 -20.739963 -16.681334 -16.681334 12.622704 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.443514 -1.231306 0.251177 0.001037 -0.001491 -0.001746 + 2 C -0.005194 0.263237 0.137119 0.001073 -0.002070 -0.000998 + 3 H -2.763933 -2.281273 -1.517572 -0.002024 -0.001655 -0.000795 + 4 H -4.048832 0.025601 0.555207 0.002825 -0.000140 -0.000730 + 5 H -2.376847 -2.630271 1.778013 0.000493 -0.000153 -0.001250 + 6 C 2.332318 -1.312407 -0.182734 0.000569 -0.001421 0.002190 + 7 H 2.493742 -2.748220 1.312917 0.001421 0.003129 0.008211 + 8 H 4.061065 -0.180320 -0.177761 0.000763 -0.001530 0.000514 + 9 H 2.050059 -2.087739 -2.080146 -0.011543 0.015433 -0.001114 + 10 C 0.107058 2.768270 0.019812 0.001508 -0.003226 -0.005548 + 11 H -1.569557 3.916249 0.202498 0.002592 -0.004376 0.002217 + 12 H 1.913888 3.718111 -0.180778 0.001287 -0.002499 -0.000950 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.368650 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 487.2 + Time prior to 1st pass: 487.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215280 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.932D+05 #integrals = 8.801D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148074 + + Grid integrated density: 31.999962796228 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3513598384 -2.77D+02 7.46D-04 8.69D-04 487.8 + Grid integrated density: 31.999962809818 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3515041198 -1.44D-04 2.64D-04 7.31D-05 488.1 + Grid integrated density: 31.999962818669 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3515046727 -5.53D-07 1.25D-04 7.44D-05 488.4 + Grid integrated density: 31.999962814056 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3515139175 -9.24D-06 2.58D-05 2.57D-06 488.7 + Grid integrated density: 31.999962812190 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3515142269 -3.09D-07 7.00D-06 1.63D-07 489.0 + Grid integrated density: 31.999962812301 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3515142498 -2.28D-08 1.23D-06 1.79D-09 489.3 + Grid integrated density: 31.999962812370 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3515142501 -2.99D-10 2.99D-07 9.54D-11 489.6 + + + Total DFT energy = -156.351514250066 + One electron energy = -447.031426976216 + Coulomb energy = 194.794610630049 + Exchange-Corr. energy = -24.609669063418 + Nuclear repulsion energy = 120.494971159520 + + Numeric. integr. density = 31.999962812370 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009481D+01 + MO Center= 5.2D-02, 1.5D+00, -6.9D-03, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985296 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.134216D-01 + MO Center= 7.4D-02, 4.9D-02, 2.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.341757 2 C s 30 0.254996 6 C s + 6 0.213327 1 C s 45 0.183240 10 C s + 11 0.168449 2 C s 10 -0.163178 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.932770D-01 + MO Center= -5.0D-01, -5.3D-01, 7.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540704 1 C s 30 -0.353212 6 C s + 1 -0.176431 1 C s 2 0.166711 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.771203D-01 + MO Center= 3.2D-01, 4.4D-01, 8.3D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.414961 10 C s 30 0.386946 6 C s + 13 -0.199109 2 C py 41 -0.171878 10 C s + 40 0.164386 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.162195D-01 + MO Center= 9.2D-02, 3.7D-01, 5.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476110 2 C s 45 -0.273265 10 C s + 30 -0.219736 6 C s 43 -0.199729 10 C py + 6 -0.187357 1 C s 27 -0.158164 6 C px + 3 0.150726 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.567417D-01 + MO Center= 2.5D-01, -9.0D-02, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.200545 10 C px 29 -0.181545 6 C pz + 34 -0.160487 7 H s 12 0.153385 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.450533D-01 + MO Center= 2.3D-02, 3.1D-01, 5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.234371 10 C py 13 0.224696 2 C py + 3 -0.184120 1 C px 27 0.182860 6 C px + 17 0.158979 2 C py 45 -0.155984 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.394995D-01 + MO Center= -6.1D-03, -1.4D-01, -1.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.212868 6 C pz 42 0.189876 10 C px + 38 -0.156930 9 H s 5 0.154434 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.919228D-01 + MO Center= -6.2D-01, -8.0D-01, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.320734 1 C pz 9 0.255497 1 C pz + 19 -0.215373 3 H s 20 -0.201117 3 H s + 29 -0.197398 6 C pz 33 -0.164152 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.722722D-01 + MO Center= -5.9D-01, 2.6D-02, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.287637 1 C py 8 0.227041 1 C py + 42 0.196980 10 C px 21 0.177440 4 H s + 23 -0.167237 5 H s 24 -0.165323 5 H s + 22 0.162457 4 H s 51 0.156058 12 H s + 52 0.155600 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.532395D-01 + MO Center= 6.0D-01, -3.4D-01, 6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.235345 6 C py 37 0.212332 8 H s + 3 0.207437 1 C px 13 -0.202834 2 C py + 36 0.200697 8 H s 32 0.192595 6 C py + 43 0.171023 10 C py 27 0.162417 6 C px + 7 0.155246 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.277945D-01 + MO Center= 1.9D-01, 1.8D-01, 2.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.273338 2 C px 28 0.215827 6 C py + 16 0.198677 2 C px 27 -0.188819 6 C px + 3 -0.179511 1 C px 50 0.174241 11 H s + 32 0.169031 6 C py 42 -0.163630 10 C px + 49 0.153134 11 H s 7 -0.151296 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.361965D-01 + MO Center= 4.0D-02, 6.7D-01, -5.4D-04, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374511 10 C pz 44 0.346764 10 C pz + 18 0.318838 2 C pz 14 0.303738 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.710753D-02 + MO Center= -5.9D-02, 5.6D-01, 4.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.639827 2 C pz 48 -0.628226 10 C pz + 20 0.411661 3 H s 14 0.376362 2 C pz + 44 -0.326317 10 C pz 39 0.319431 9 H s + 6 -0.156580 1 C s 24 -0.155629 5 H s + 9 0.151051 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.126925D-01 + MO Center= 2.1D-01, -5.8D-01, -7.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.248664 6 C s 6 1.118965 1 C s + 39 -0.796258 9 H s 35 -0.710949 7 H s + 24 -0.685916 5 H s 20 -0.585596 3 H s + 45 0.546510 10 C s 37 -0.510073 8 H s + 22 -0.488665 4 H s 52 -0.474056 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.497409D-01 + MO Center= 3.8D-01, -1.2D-02, 3.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.914820 8 H s 22 0.894983 4 H s + 32 -0.676537 6 C py 39 -0.660961 9 H s + 52 0.637464 12 H s 35 -0.617933 7 H s + 8 -0.527476 1 C py 45 -0.510019 10 C s + 31 -0.475302 6 C px 47 -0.463758 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.697611D-01 + MO Center= -2.7D-01, 7.3D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.039189 11 H s 52 -0.885762 12 H s + 22 0.845426 4 H s 46 0.840416 10 C px + 7 0.727835 1 C px 37 -0.494580 8 H s + 31 0.448728 6 C px 35 0.409864 7 H s + 24 -0.333740 5 H s 16 0.309245 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.802276D-01 + MO Center= -1.6D-01, -1.0D+00, 3.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.543665 1 C s 24 -1.308724 5 H s + 30 -1.304992 6 C s 39 1.018359 9 H s + 37 0.703011 8 H s 20 -0.576257 3 H s + 8 -0.523087 1 C py 33 0.506792 6 C pz + 9 0.267491 1 C pz 16 0.238063 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.834026D-01 + MO Center= -1.8D-01, -3.6D-01, -1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.092312 1 C s 20 -1.054602 3 H s + 35 0.997221 7 H s 45 -0.836441 10 C s + 33 -0.758629 6 C pz 52 0.655505 12 H s + 9 -0.629745 1 C pz 22 -0.603089 4 H s + 39 -0.565584 9 H s 50 0.497930 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.018209D-01 + MO Center= 3.7D-01, 6.1D-01, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.594606 10 C s 30 -1.133479 6 C s + 50 -0.985305 11 H s 52 -0.897898 12 H s + 37 0.859548 8 H s 35 0.656454 7 H s + 33 -0.529052 6 C pz 9 -0.491582 1 C pz + 24 0.484001 5 H s 17 -0.458270 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.105624D-01 + MO Center= -3.7D-01, -9.7D-01, -1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.221810 3 H s 9 1.049503 1 C pz + 35 0.853724 7 H s 39 -0.855684 9 H s + 33 -0.792957 6 C pz 24 -0.771999 5 H s + 22 -0.545542 4 H s 30 -0.499993 6 C s + 15 0.465466 2 C s 37 0.395734 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.354327D-01 + MO Center= -1.7D-01, 2.3D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.061480 4 H s 50 -0.934013 11 H s + 37 -0.880746 8 H s 32 0.872621 6 C py + 8 -0.843488 1 C py 24 -0.722109 5 H s + 30 0.698220 6 C s 35 0.697524 7 H s + 46 -0.640510 10 C px 52 0.619937 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.600964D-01 + MO Center= -1.6D-01, -3.3D-01, 2.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.864769 2 C s 6 -1.140232 1 C s + 31 1.105121 6 C px 30 -1.049085 6 C s + 7 -0.972503 1 C px 45 -0.726085 10 C s + 17 -0.705829 2 C py 8 -0.656873 1 C py + 39 0.390122 9 H s 37 -0.384163 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.424629D-01 + MO Center= 1.7D-01, 2.6D-01, 8.2D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.331971 2 C px 46 -1.490685 10 C px + 30 -1.299104 6 C s 52 1.193257 12 H s + 6 1.111054 1 C s 50 -1.080124 11 H s + 31 1.018105 6 C px 7 0.910624 1 C px + 8 0.902423 1 C py 32 -0.895628 6 C py + + Vector 28 Occ=0.000000D+00 E= 4.242154D-01 + MO Center= 5.7D-02, 1.2D+00, -4.3D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086176 2 C py 45 -2.966033 10 C s + 47 2.801870 10 C py 15 2.334856 2 C s + 31 -0.857604 6 C px 7 0.845478 1 C px + 37 0.624059 8 H s 22 0.540476 4 H s + 6 0.496463 1 C s 52 -0.395536 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.506137D-01 + MO Center= -4.4D-02, -5.9D-01, 4.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.672224 6 C px 8 0.560158 1 C py + 27 -0.470504 6 C px 7 -0.445765 1 C px + 3 0.422621 1 C px 21 -0.360324 4 H s + 15 0.346306 2 C s 36 -0.346203 8 H s + 43 0.323364 10 C py 4 -0.314846 1 C py + + + center of mass + -------------- + x = -0.01436150 y = 0.08315372 z = 0.08508444 + + moments of inertia (a.u.) + ------------------ + 195.921849364681 -8.855123893618 15.039532116319 + -8.855123893618 211.137352381643 4.159180047498 + 15.039532116319 4.159180047498 379.876670174464 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.042030 0.281253 0.281253 -0.604536 + 1 0 1 0 -0.190264 -0.799430 -0.799430 1.408596 + 1 0 0 1 -0.052893 -1.199398 -1.199398 2.345903 + + 2 2 0 0 -18.961557 -74.111634 -74.111634 129.261711 + 2 1 1 0 0.304918 -2.888696 -2.888696 6.082309 + 2 1 0 1 0.045057 4.736885 4.736885 -9.428713 + 2 0 2 0 -19.674358 -68.306534 -68.306534 116.938709 + 2 0 1 1 -0.331865 1.207719 1.207719 -2.747302 + 2 0 0 2 -20.676133 -16.823345 -16.823345 12.970558 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430064 -1.262678 0.274495 0.002055 -0.002973 -0.003813 + 2 C -0.022763 0.282372 0.258067 0.003053 -0.005846 -0.006316 + 3 H -2.789849 -2.161271 -1.574146 -0.003742 -0.003087 -0.001703 + 4 H -4.023544 -0.040501 0.710530 0.006088 -0.000019 -0.001359 + 5 H -2.325627 -2.792600 1.664558 0.000708 -0.000550 -0.002138 + 6 C 2.320992 -1.244920 -0.115210 0.002609 -0.004594 0.004770 + 7 H 2.450495 -2.813018 1.265209 0.002951 0.003983 0.020350 + 8 H 4.058171 -0.135550 0.048275 0.002085 -0.002458 0.001757 + 9 H 1.856106 -1.511581 -2.141776 -0.026998 0.033415 -0.003024 + 10 C 0.098932 2.769854 -0.013224 0.002965 -0.005481 -0.012240 + 11 H -1.559947 3.920782 0.189921 0.005602 -0.008262 0.005310 + 12 H 1.927080 3.674569 -0.241437 0.002625 -0.004127 -0.001594 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.351514 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 490.3 + Time prior to 1st pass: 490.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172519 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149969 + + Grid integrated density: 32.000035004854 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2986616246 -2.77D+02 1.21D-03 2.56D-03 490.9 + Grid integrated density: 32.000034936331 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2991708047 -5.09D-04 5.60D-04 3.39D-04 491.2 + Grid integrated density: 32.000034943253 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2991757780 -4.97D-06 2.80D-04 3.18D-04 491.5 + Grid integrated density: 32.000034944783 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2992162080 -4.04D-05 6.29D-05 1.30D-05 491.8 + Grid integrated density: 32.000034945291 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2992177471 -1.54D-06 2.30D-05 1.53D-06 492.1 + Grid integrated density: 32.000034945288 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2992179573 -2.10D-07 4.40D-06 3.07D-08 492.4 + Grid integrated density: 32.000034945629 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2992179621 -4.79D-09 1.71D-06 2.06D-09 492.7 + + + Total DFT energy = -156.299217962055 + One electron energy = -447.329341169157 + Coulomb energy = 194.900837392091 + Exchange-Corr. energy = -24.570638672006 + Nuclear repulsion energy = 120.699924487016 + + Numeric. integr. density = 32.000034945629 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008942D+01 + MO Center= 4.4D-02, 1.5D+00, -6.5D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985448 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.253151D-01 + MO Center= 1.1D-01, 4.7D-02, -8.6D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.378159 2 C s 30 0.243112 6 C s + 6 0.191136 1 C s 10 -0.166474 2 C s + 11 0.164754 2 C s 45 0.159414 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.971571D-01 + MO Center= -6.8D-01, -4.8D-01, 9.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562673 1 C s 30 -0.282573 6 C s + 1 -0.183954 1 C s 2 0.174002 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.723842D-01 + MO Center= 3.7D-01, 4.9D-01, 1.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.417764 10 C s 30 0.401763 6 C s + 13 -0.201002 2 C py 41 -0.169957 10 C s + 40 0.163829 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.200642D-01 + MO Center= 3.1D-01, 1.7D-01, 7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470310 2 C s 30 -0.271354 6 C s + 45 -0.268617 10 C s 6 -0.181143 1 C s + 27 -0.174798 6 C px 43 -0.170701 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.688981D-01 + MO Center= 1.6D-01, -1.7D-01, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.174476 6 C pz 42 -0.171495 10 C px + 12 -0.153885 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.460161D-01 + MO Center= -4.3D-02, 2.5D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.228918 10 C py 13 0.222908 2 C py + 27 0.183961 6 C px 3 -0.181535 1 C px + 45 -0.182376 10 C s 17 0.173034 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.308367D-01 + MO Center= -3.4D-01, 7.8D-02, 1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.207322 1 C pz 42 0.206195 10 C px + 9 0.160254 1 C pz 23 0.154901 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.921748D-01 + MO Center= -6.2D-01, -4.6D-01, -9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.276178 1 C pz 9 0.222291 1 C pz + 19 -0.201704 3 H s 20 -0.188571 3 H s + 29 -0.168686 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735411D-01 + MO Center= -3.9D-01, 1.0D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264304 1 C py 42 0.222655 10 C px + 8 0.209498 1 C py 23 -0.179896 5 H s + 24 -0.175998 5 H s 51 0.168761 12 H s + 52 0.164933 12 H s 46 0.158897 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.520168D-01 + MO Center= 3.9D-01, -2.7D-01, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.248640 1 C px 37 0.212261 8 H s + 27 0.196005 6 C px 7 0.193135 1 C px + 36 0.190932 8 H s 12 -0.179993 2 C px + 28 0.176262 6 C py 13 -0.163353 2 C py + 31 0.154269 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.230231D-01 + MO Center= 3.1D-01, -2.3D-02, -1.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233469 2 C px 28 0.231802 6 C py + 16 0.182432 2 C px 32 0.181804 6 C py + 39 -0.167558 9 H s 27 -0.150178 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.165904D-01 + MO Center= 2.0D-01, 6.1D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.380380 10 C pz 44 0.340311 10 C pz + 18 0.302946 2 C pz 14 0.260848 2 C pz + 33 -0.205601 6 C pz 29 -0.185521 6 C pz + 39 0.182492 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.371686D-02 + MO Center= -8.2D-02, 5.3D-01, -6.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.683746 2 C pz 48 -0.595077 10 C pz + 20 0.447851 3 H s 14 0.381991 2 C pz + 39 0.373612 9 H s 44 -0.301964 10 C pz + 6 -0.184435 1 C s 45 0.174735 10 C s + 9 0.163866 1 C pz + + Vector 18 Occ=0.000000D+00 E= 7.723057D-02 + MO Center= 7.6D-01, -6.8D-01, -4.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.108839 6 C s 39 -1.091077 9 H s + 35 -0.626166 7 H s 6 0.507448 1 C s + 33 -0.451830 6 C pz 24 -0.383194 5 H s + 20 -0.335158 3 H s 32 -0.330653 6 C py + 15 0.288247 2 C s 45 0.283173 10 C s + + Vector 19 Occ=0.000000D+00 E= 1.369695D-01 + MO Center= -5.8D-02, 2.4D-01, 9.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.283798 1 C s 22 -0.971912 4 H s + 37 -0.880438 8 H s 52 -0.727359 12 H s + 45 0.631482 10 C s 31 0.521943 6 C px + 47 0.502911 10 C py 24 -0.480595 5 H s + 50 -0.455631 11 H s 39 0.445559 9 H s + + Vector 20 Occ=0.000000D+00 E= 1.642140D-01 + MO Center= 5.1D-01, -6.5D-01, 2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.062482 7 H s 24 0.879474 5 H s + 37 -0.776287 8 H s 33 -0.729336 6 C pz + 32 0.708996 6 C py 39 -0.687349 9 H s + 8 0.571043 1 C py 50 0.515500 11 H s + 46 0.357272 10 C px 9 -0.338909 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.692628D-01 + MO Center= -7.1D-01, 2.5D-01, 2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.988611 4 H s 24 -0.910911 5 H s + 52 -0.837062 12 H s 50 0.815438 11 H s + 7 0.778187 1 C px 46 0.720012 10 C px + 8 -0.518289 1 C py 30 -0.337909 6 C s + 31 0.337020 6 C px 16 0.291528 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.793697D-01 + MO Center= -3.7D-01, -5.8D-01, -9.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.704439 1 C s 20 -1.173109 3 H s + 30 -0.837747 6 C s 35 0.802659 7 H s + 24 -0.713058 5 H s 45 -0.607618 10 C s + 52 0.544014 12 H s 37 0.529670 8 H s + 22 -0.435624 4 H s 33 -0.416562 6 C pz + + Vector 23 Occ=0.000000D+00 E= 2.006739D-01 + MO Center= 8.5D-01, 5.8D-01, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.501141 6 C s 45 -1.462122 10 C s + 37 -1.047530 8 H s 50 0.957287 11 H s + 52 0.900246 12 H s 35 -0.799304 7 H s + 33 0.530438 6 C pz 15 -0.453705 2 C s + 17 0.439419 2 C py 47 -0.409601 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.091620D-01 + MO Center= -1.1D+00, -5.0D-01, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.326673 3 H s 9 1.202582 1 C pz + 45 -0.865515 10 C s 22 -0.838512 4 H s + 24 -0.792951 5 H s 15 0.484994 2 C s + 50 0.485088 11 H s 39 -0.458391 9 H s + 18 -0.408923 2 C pz 35 0.390272 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.380893D-01 + MO Center= -1.8D-01, 2.8D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.050183 11 H s 22 -0.945749 4 H s + 32 -0.866763 6 C py 8 0.800159 1 C py + 24 0.795345 5 H s 37 0.780649 8 H s + 35 -0.745668 7 H s 46 0.708426 10 C px + 52 -0.649757 12 H s 30 -0.641096 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.564169D-01 + MO Center= -2.9D-01, -3.3D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.841487 2 C s 6 -1.232053 1 C s + 31 1.047395 6 C px 7 -0.994285 1 C px + 30 -0.864923 6 C s 8 -0.708717 1 C py + 17 -0.705058 2 C py 45 -0.703688 10 C s + 37 -0.406490 8 H s 47 0.369438 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.420644D-01 + MO Center= 2.6D-01, 2.7D-01, -6.8D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.310680 2 C px 46 -1.455652 10 C px + 30 -1.401306 6 C s 52 1.185070 12 H s + 31 1.111720 6 C px 6 1.048813 1 C s + 50 -1.039771 11 H s 32 -0.934419 6 C py + 8 0.872119 1 C py 7 0.831135 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.128155D-01 + MO Center= 5.9D-02, 1.2D+00, -4.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.016124 2 C py 45 -2.911499 10 C s + 47 2.682289 10 C py 15 2.238253 2 C s + 31 -0.859236 6 C px 7 0.815269 1 C px + 37 0.621817 8 H s 6 0.492131 1 C s + 22 0.475738 4 H s 48 -0.425700 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.489465D-01 + MO Center= -8.9D-02, -5.7D-01, 4.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.665282 6 C px 8 0.597627 1 C py + 27 -0.471810 6 C px 3 0.413680 1 C px + 7 -0.413405 1 C px 21 -0.359566 4 H s + 43 0.335340 10 C py 4 -0.321969 1 C py + 36 -0.317226 8 H s 15 0.302848 2 C s + + + center of mass + -------------- + x = -0.02192857 y = 0.10118819 z = 0.07443310 + + moments of inertia (a.u.) + ------------------ + 194.568117227017 -11.771029232508 12.591752928135 + -11.771029232508 210.150253883137 10.665671527581 + 12.591752928135 10.665671527581 376.506696533554 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.095762 0.447315 0.447315 -0.990391 + 1 0 1 0 -0.206058 -1.214407 -1.214407 2.222756 + 1 0 0 1 -0.000134 -1.022176 -1.022176 2.044217 + + 2 2 0 0 -19.125934 -73.460552 -73.460552 127.795171 + 2 1 1 0 0.509318 -3.947634 -3.947634 8.404586 + 2 1 0 1 0.299151 3.992625 3.992625 -7.686100 + 2 0 2 0 -20.123915 -67.782374 -67.782374 115.440832 + 2 0 1 1 -0.623361 3.154845 3.154845 -6.933051 + 2 0 0 2 -20.786042 -17.058988 -17.058988 13.331935 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.422774 -1.283590 0.276096 0.002801 -0.004462 -0.005112 + 2 C -0.028220 0.288835 0.263501 0.011440 -0.017551 -0.023741 + 3 H -2.874942 -2.037944 -1.613678 -0.003782 -0.002719 -0.001575 + 4 H -3.977403 -0.085805 0.875075 0.007743 0.000172 -0.001513 + 5 H -2.267685 -2.912359 1.544878 -0.000218 -0.001657 -0.001999 + 6 C 2.328855 -1.201943 -0.061270 0.010052 -0.010004 0.028991 + 7 H 2.429584 -2.864895 1.262072 0.005412 -0.001396 0.034793 + 8 H 4.065219 -0.099532 0.191830 0.005203 -0.001617 0.003372 + 9 H 1.490548 -0.810980 -2.192688 -0.055742 0.060327 -0.019957 + 10 C 0.083296 2.773331 -0.123434 0.003979 -0.005069 -0.021027 + 11 H -1.549019 3.918582 0.186844 0.009441 -0.011050 0.009076 + 12 H 1.926363 3.655893 -0.339479 0.003673 -0.004975 -0.001307 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.299218 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 493.4 + Time prior to 1st pass: 493.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215476 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.949D+05 #integrals = 8.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1149087 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2159657277 -2.76D+02 1.06D-03 1.03D-03 494.2 + d= 0,ls=0.0,diis 2 -156.2162198615 -2.54D-04 4.17D-04 4.50D-05 494.5 + d= 0,ls=0.0,diis 3 -156.2161982848 2.16D-05 2.77D-04 2.03D-04 494.8 + d= 0,ls=0.0,diis 4 -156.2162291754 -3.09D-05 4.94D-05 4.79D-06 495.1 + d= 0,ls=0.0,diis 5 -156.2162299168 -7.41D-07 1.34D-05 2.66D-07 495.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2162299564 -3.95D-08 3.93D-06 3.28D-08 495.7 + d= 0,ls=0.0,diis 7 -156.2162299617 -5.39D-09 2.37D-06 1.26D-09 496.0 + + + Total DFT energy = -156.216229961749 + One electron energy = -446.146445020984 + Coulomb energy = 194.249280096464 + Exchange-Corr. energy = -24.522721863642 + Nuclear repulsion energy = 120.203656826413 + + Numeric. integr. density = 31.999998131900 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008788D+01 + MO Center= 3.8D-02, 1.5D+00, -1.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985562 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.374620D-01 + MO Center= 9.6D-02, 5.5D-02, -6.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450885 2 C s 6 0.185865 1 C s + 10 -0.174694 2 C s 30 0.175292 6 C s + 11 0.165456 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.018749D-01 + MO Center= -7.7D-01, -4.4D-01, 8.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.566058 1 C s 30 -0.203926 6 C s + 1 -0.186718 1 C s 2 0.177375 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.648521D-01 + MO Center= 4.4D-01, 4.2D-01, 5.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.401103 6 C s 45 -0.403051 10 C s + 13 -0.199883 2 C py 41 -0.160972 10 C s + 40 0.156894 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.321290D-01 + MO Center= 4.4D-01, 1.2D-01, 7.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465979 2 C s 30 -0.326931 6 C s + 45 -0.293486 10 C s 6 -0.167208 1 C s + 27 -0.154997 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.746789D-01 + MO Center= -1.0D-01, -1.1D-01, -1.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.174110 2 C px 42 0.169414 10 C px + 3 -0.155495 1 C px 15 -0.153330 2 C s + 16 0.153813 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.480394D-01 + MO Center= -6.4D-02, 1.6D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.204466 2 C py 43 -0.202162 10 C py + 45 -0.193738 10 C s 27 0.191247 6 C px + 4 0.187345 1 C py 17 0.171541 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.312985D-01 + MO Center= -6.5D-01, -2.6D-01, 3.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.288614 1 C pz 9 0.224649 1 C pz + 19 -0.158835 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.820052D-01 + MO Center= -4.7D-01, 7.2D-02, 4.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.239051 10 C py 13 0.225713 2 C py + 4 -0.190700 1 C py 21 -0.167871 4 H s + 22 -0.166825 4 H s 8 -0.154244 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.748061D-01 + MO Center= 7.2D-02, 1.2D-01, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.235640 10 C px 4 0.188305 1 C py + 46 0.168739 10 C px 28 -0.167278 6 C py + 8 0.152109 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.575765D-01 + MO Center= 2.0D-01, -3.0D-02, 7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.213617 1 C px 7 0.166297 1 C px + 37 0.163947 8 H s 12 -0.159593 2 C px + 28 0.157841 6 C py 52 0.153913 12 H s + 13 -0.153110 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.406039D-01 + MO Center= 7.3D-02, -7.7D-02, -9.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.225446 2 C px 39 -0.199977 9 H s + 14 0.181584 2 C pz 27 -0.176995 6 C px + 16 0.166834 2 C px 28 0.165214 6 C py + 5 -0.159742 1 C pz 18 0.159851 2 C pz + 20 0.153969 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.682563D-01 + MO Center= 5.5D-01, 4.3D-01, -1.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.436555 10 C pz 33 -0.390472 6 C pz + 44 0.338796 10 C pz 29 -0.278683 6 C pz + 18 0.176787 2 C pz 39 0.175828 9 H s + 30 0.151153 6 C s + + Vector 17 Occ=0.000000D+00 E=-1.136887D-02 + MO Center= 6.9D-01, -7.5D-02, -5.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.808296 9 H s 30 -0.575024 6 C s + 33 0.477217 6 C pz 48 0.335850 10 C pz + 29 0.286165 6 C pz 45 -0.281568 10 C s + 38 0.237390 9 H s 35 0.234383 7 H s + 44 0.218975 10 C pz 6 -0.153479 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.420827D-02 + MO Center= -2.1D-02, 2.0D-01, -4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.804393 9 H s 18 0.789680 2 C pz + 20 0.512052 3 H s 48 -0.415005 10 C pz + 14 0.397461 2 C pz 15 -0.363594 2 C s + 6 -0.211446 1 C s 44 -0.192421 10 C pz + 9 0.186662 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.283424D-01 + MO Center= -3.3D-01, -1.5D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.422423 1 C s 24 -0.863683 5 H s + 22 -0.850406 4 H s 37 -0.677824 8 H s + 52 -0.651170 12 H s 30 0.598303 6 C s + 45 0.596790 10 C s 35 -0.476127 7 H s + 47 0.477135 10 C py 31 0.472192 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.610876D-01 + MO Center= -3.2D-01, -8.0D-01, 4.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.055452 5 H s 22 -0.957481 4 H s + 35 0.937803 7 H s 8 0.919698 1 C py + 32 0.708959 6 C py 37 -0.669014 8 H s + 33 -0.378549 6 C pz 4 0.252346 1 C py + 7 -0.249705 1 C px 9 -0.237121 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.660078D-01 + MO Center= -1.5D-01, 4.3D-01, 1.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.936679 11 H s 52 -0.842552 12 H s + 7 0.811492 1 C px 46 0.750400 10 C px + 22 0.681728 4 H s 35 0.620716 7 H s + 37 -0.513140 8 H s 24 -0.470970 5 H s + 15 -0.433391 2 C s 6 0.411894 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.778777D-01 + MO Center= -3.1D-01, -3.8D-01, -1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.768445 1 C s 20 -1.171179 3 H s + 30 -0.853081 6 C s 37 0.677742 8 H s + 45 -0.648379 10 C s 24 -0.644881 5 H s + 52 0.634183 12 H s 35 0.628609 7 H s + 22 -0.506755 4 H s 15 -0.470951 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.019031D-01 + MO Center= 4.5D-01, -2.6D-01, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.683817 6 C s 37 -0.949991 8 H s + 35 -0.912516 7 H s 45 -0.872424 10 C s + 20 -0.833586 3 H s 9 -0.724592 1 C pz + 15 -0.714914 2 C s 50 0.631806 11 H s + 52 0.560765 12 H s 24 0.460703 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.070855D-01 + MO Center= -7.2D-01, 4.1D-01, -8.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.547766 10 C s 20 -1.069166 3 H s + 9 -0.983864 1 C pz 50 -0.913893 11 H s + 52 -0.812850 12 H s 22 0.769313 4 H s + 24 0.598271 5 H s 15 -0.391417 2 C s + 18 0.392182 2 C pz 30 -0.351505 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.448525D-01 + MO Center= -3.2D-01, -2.1D-01, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.763494 2 C s 6 -1.133679 1 C s + 7 -0.982220 1 C px 31 0.895842 6 C px + 45 -0.865604 10 C s 30 -0.772666 6 C s + 8 -0.592159 1 C py 50 0.562261 11 H s + 17 -0.488853 2 C py 47 0.385832 10 C py + + Vector 26 Occ=0.000000D+00 E= 2.469075D-01 + MO Center= 2.7D-01, 3.2D-01, 2.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.017892 11 H s 37 0.970230 8 H s + 35 -0.910098 7 H s 32 -0.899610 6 C py + 52 -0.892560 12 H s 46 0.838440 10 C px + 22 -0.757696 4 H s 24 0.756908 5 H s + 8 0.708794 1 C py 30 -0.391628 6 C s + + Vector 27 Occ=0.000000D+00 E= 3.511462D-01 + MO Center= 3.6D-01, 1.6D-01, 5.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.343776 2 C px 30 -1.408705 6 C s + 46 -1.311976 10 C px 15 1.245825 2 C s + 32 -1.217393 6 C py 31 1.058703 6 C px + 52 0.991775 12 H s 50 -0.972481 11 H s + 6 0.948502 1 C s 7 0.859721 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.051447D-01 + MO Center= 1.5D-01, 9.3D-01, -6.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.824038 2 C py 45 -2.374523 10 C s + 47 2.369841 10 C py 15 1.468451 2 C s + 31 -1.233948 6 C px 37 0.774711 8 H s + 30 0.741732 6 C s 7 0.699042 1 C px + 52 -0.527356 12 H s 8 -0.508091 1 C py + + Vector 29 Occ=0.000000D+00 E= 6.471566D-01 + MO Center= -2.3D-01, -3.8D-01, 5.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.571389 1 C py 31 0.511654 6 C px + 7 -0.462938 1 C px 27 -0.436401 6 C px + 43 0.397388 10 C py 3 0.389471 1 C px + 47 -0.388352 10 C py 21 -0.380240 4 H s + 4 -0.354550 1 C py 23 0.306691 5 H s + + + center of mass + -------------- + x = -0.00819028 y = 0.09842126 z = 0.05658519 + + moments of inertia (a.u.) + ------------------ + 196.234650182176 -11.251720539465 5.667968020752 + -11.251720539465 213.810146675044 20.931756960246 + 5.667968020752 20.931756960246 379.791150985271 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.254048 0.291377 0.291377 -0.836802 + 1 0 1 0 -0.247486 -1.358928 -1.358928 2.470369 + 1 0 0 1 -0.013571 -0.792898 -0.792898 1.572225 + + 2 2 0 0 -19.472872 -74.062451 -74.062451 128.652030 + 2 1 1 0 0.859217 -3.898738 -3.898738 8.656693 + 2 1 0 1 0.132260 1.893963 1.893963 -3.655666 + 2 0 2 0 -20.793064 -68.166346 -68.166346 115.539628 + 2 0 1 1 -0.506292 6.263249 6.263249 -13.032791 + 2 0 0 2 -20.703766 -17.401895 -17.401895 14.100023 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.425874 -1.284938 0.274009 0.001600 -0.002634 -0.001357 + 2 C 0.029530 0.224177 0.120668 0.010203 -0.019600 -0.006304 + 3 H -2.965286 -1.961455 -1.608768 0.000214 0.000354 -0.000929 + 4 H -3.936768 -0.077877 0.978783 0.002858 -0.000768 -0.001181 + 5 H -2.246965 -2.942747 1.499182 -0.001803 -0.001917 -0.001350 + 6 C 2.388403 -1.217880 0.143715 0.000469 -0.001265 0.023968 + 7 H 2.437868 -2.916307 1.338657 0.003031 0.003469 0.021792 + 8 H 4.088126 -0.075124 0.229575 -0.000335 -0.000267 -0.000024 + 9 H 1.019889 -0.188444 -2.271927 -0.032382 0.042306 -0.025095 + 10 C 0.072477 2.787296 -0.271674 0.003608 -0.005977 -0.019962 + 11 H -1.538348 3.908301 0.200369 0.010338 -0.007843 0.010863 + 12 H 1.917469 3.672090 -0.393954 0.002199 -0.005856 -0.000421 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.216230 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 496.6 + Time prior to 1st pass: 496.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215413 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.840D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 918998 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2153227339 -2.76D+02 9.31D-04 9.08D-04 497.4 + d= 0,ls=0.0,diis 2 -156.2155311554 -2.08D-04 3.43D-04 3.10D-05 497.9 + d= 0,ls=0.0,diis 3 -156.2155175176 1.36D-05 2.30D-04 1.31D-04 499.3 + d= 0,ls=0.0,diis 4 -156.2155373843 -1.99D-05 4.51D-05 4.50D-06 500.1 + d= 0,ls=0.0,diis 5 -156.2155380583 -6.74D-07 1.16D-05 2.27D-07 500.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2155380911 -3.28D-08 3.25D-06 2.25D-08 500.8 + d= 0,ls=0.0,diis 7 -156.2155380948 -3.67D-09 1.93D-06 9.09D-10 501.1 + + + Total DFT energy = -156.215538094775 + One electron energy = -446.122818274441 + Coulomb energy = 194.237000063852 + Exchange-Corr. energy = -24.522599052149 + Nuclear repulsion energy = 120.192879167963 + + Numeric. integr. density = 31.999995371773 + + Total iterative time = 4.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008810D+01 + MO Center= 1.3D+00, -6.3D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985563 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.375748D-01 + MO Center= 7.0D-02, 9.9D-02, -7.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451865 2 C s 6 0.185972 1 C s + 10 -0.174798 2 C s 45 0.174071 10 C s + 11 0.165482 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.019190D-01 + MO Center= -8.1D-01, -3.7D-01, 7.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.566041 1 C s 45 -0.202289 10 C s + 1 -0.186754 1 C s 2 0.177426 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.647628D-01 + MO Center= 5.4D-01, 2.5D-01, 7.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.402684 6 C s 45 -0.401196 10 C s + 13 -0.175209 2 C py 26 0.160721 6 C s + 25 -0.156671 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.322994D-01 + MO Center= 2.8D-01, 4.0D-01, 2.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465855 2 C s 45 -0.327494 10 C s + 30 -0.294148 6 C s 43 -0.179000 10 C py + 6 -0.166835 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.747441D-01 + MO Center= -1.8D-01, 1.4D-02, -4.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.185731 1 C px 15 0.154024 2 C s + 42 -0.152440 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.480349D-01 + MO Center= 5.1D-02, -4.4D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217437 1 C py 27 0.203865 6 C px + 30 0.193384 6 C s 42 -0.158316 10 C px + 8 0.153307 1 C py 13 0.151515 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.313902D-01 + MO Center= -5.9D-01, -3.6D-01, 4.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.268037 1 C pz 9 0.209390 1 C pz + 28 0.172041 6 C py 19 -0.158822 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.818364D-01 + MO Center= -2.2D-01, -3.7D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.181853 1 C pz 28 -0.182167 6 C py + 23 0.168571 5 H s 27 0.168545 6 C px + 24 0.167536 5 H s 43 -0.161649 10 C py + 12 -0.159107 2 C px 9 0.150111 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.748374D-01 + MO Center= 9.3D-02, 1.1D-01, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.226867 10 C px 4 0.202513 1 C py + 28 -0.192367 6 C py 46 0.166699 10 C px + 8 0.163005 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.577178D-01 + MO Center= 2.7D-02, 2.6D-01, 2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.225392 1 C px 12 -0.226398 2 C px + 42 0.198640 10 C px 7 0.178042 1 C px + 27 0.173917 6 C px 52 0.162257 12 H s + 46 0.158051 10 C px 37 0.153892 8 H s + 16 -0.151702 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.409685D-01 + MO Center= -5.1D-02, 1.3D-01, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.245381 2 C py 43 -0.205175 10 C py + 39 -0.199368 9 H s 17 0.185078 2 C py + 20 0.154656 3 H s 29 0.154095 6 C pz + 44 0.151138 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.676235D-01 + MO Center= 6.3D-01, 2.9D-01, -1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.413203 10 C pz 33 0.409982 6 C pz + 29 0.311347 6 C pz 44 -0.308971 10 C pz + 18 0.191104 2 C pz 39 0.173325 9 H s + 32 0.168786 6 C py 28 0.150262 6 C py + 45 0.150142 10 C s + + Vector 17 Occ=0.000000D+00 E=-1.224320D-02 + MO Center= 3.4D-01, 5.4D-01, -6.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.802990 9 H s 45 -0.569854 10 C s + 48 0.479390 10 C pz 33 0.331395 6 C pz + 44 0.284645 10 C pz 30 -0.282770 6 C s + 38 0.237438 9 H s 50 0.231199 11 H s + 29 0.225069 6 C pz 6 -0.152546 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.436986D-02 + MO Center= 1.8D-01, -1.5D-01, -3.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.811599 9 H s 18 0.796431 2 C pz + 20 0.513026 3 H s 14 0.395468 2 C pz + 33 -0.391166 6 C pz 15 -0.370102 2 C s + 6 -0.212492 1 C s 9 0.192085 1 C pz + 29 -0.170675 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.282947D-01 + MO Center= -3.7D-01, -8.8D-02, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.422592 1 C s 22 -0.860387 4 H s + 24 -0.855238 5 H s 52 -0.676299 12 H s + 37 -0.650318 8 H s 30 0.597081 6 C s + 45 0.598232 10 C s 47 0.505771 10 C py + 50 -0.476756 11 H s 20 -0.466225 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.612412D-01 + MO Center= -9.6D-01, 2.6D-01, 3.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.071206 4 H s 24 -0.960384 5 H s + 50 0.923097 11 H s 46 0.712211 10 C px + 8 -0.706941 1 C py 7 0.691288 1 C px + 52 -0.665957 12 H s 47 -0.315658 10 C py + 6 0.209090 1 C s 15 -0.206617 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.659658D-01 + MO Center= 2.3D-01, -2.0D-01, 3.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.939549 7 H s 37 -0.837995 8 H s + 8 0.742738 1 C py 24 0.662695 5 H s + 32 0.651798 6 C py 50 0.635383 11 H s + 52 -0.518290 12 H s 46 0.480044 10 C px + 22 -0.464418 4 H s 15 -0.444044 2 C s + + Vector 22 Occ=0.000000D+00 E= 1.778423D-01 + MO Center= -4.9D-01, -6.6D-02, -2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.767648 1 C s 20 -1.173105 3 H s + 45 -0.847369 10 C s 52 0.674128 12 H s + 30 -0.650400 6 C s 37 0.643971 8 H s + 22 -0.629798 4 H s 50 0.630064 11 H s + 24 -0.520809 5 H s 15 -0.473754 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.021386D-01 + MO Center= -3.9D-02, 6.0D-01, -3.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.687537 10 C s 52 -0.952386 12 H s + 50 -0.916160 11 H s 30 -0.875217 6 C s + 20 -0.830279 3 H s 9 -0.736803 1 C pz + 15 -0.707968 2 C s 35 0.631878 7 H s + 37 0.564196 8 H s 22 0.460908 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.069336D-01 + MO Center= -4.7D-02, -7.6D-01, 1.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.547734 6 C s 20 -1.071082 3 H s + 9 -1.000806 1 C pz 35 -0.911722 7 H s + 37 -0.811129 8 H s 24 0.769750 5 H s + 22 0.599031 4 H s 15 -0.396322 2 C s + 45 -0.347682 10 C s 16 -0.328812 2 C px + + Vector 25 Occ=0.000000D+00 E= 2.447058D-01 + MO Center= -3.9D-01, -8.5D-02, 1.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.761180 2 C s 6 -1.123372 1 C s + 7 -0.951168 1 C px 30 -0.865042 6 C s + 45 -0.789944 10 C s 47 0.746864 10 C py + 8 -0.633402 1 C py 16 -0.610856 2 C px + 35 0.598224 7 H s 31 0.549808 6 C px + + Vector 26 Occ=0.000000D+00 E= 2.470713D-01 + MO Center= 3.3D-01, 2.2D-01, 2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.999495 7 H s 52 0.986127 12 H s + 46 -0.924294 10 C px 50 -0.925300 11 H s + 37 -0.889512 8 H s 24 -0.761130 5 H s + 32 0.758640 6 C py 22 0.748426 4 H s + 8 -0.593651 1 C py 7 0.515566 1 C px + + Vector 27 Occ=0.000000D+00 E= 3.511660D-01 + MO Center= 2.7D-01, 3.1D-01, 3.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.751972 2 C py 16 1.574358 2 C px + 47 1.518859 10 C py 32 -1.420717 6 C py + 45 -1.407935 10 C s 15 1.250986 2 C s + 7 1.138054 1 C px 37 0.989133 8 H s + 35 -0.971505 7 H s 6 0.945386 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.049378D-01 + MO Center= 8.4D-01, -2.6D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.361666 6 C s 16 2.218697 2 C px + 31 2.221697 6 C px 17 -1.796566 2 C py + 15 1.451305 2 C s 47 -0.949266 10 C py + 32 -0.904310 6 C py 8 0.840852 1 C py + 46 -0.796756 10 C px 52 0.775682 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.471490D-01 + MO Center= -4.8D-01, 5.7D-02, -1.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.640445 1 C py 4 -0.483783 1 C py + 46 -0.476722 10 C px 31 0.409919 6 C px + 27 -0.391026 6 C px 23 0.381731 5 H s + 42 0.374181 10 C px 47 -0.313362 10 C py + 21 -0.304676 4 H s 43 0.300907 10 C py + + + center of mass + -------------- + x = 0.00647752 y = 0.07344930 z = 0.06055703 + + moments of inertia (a.u.) + ------------------ + 197.135484285099 -13.071575548806 -2.439610076684 + -13.071575548806 217.784894066794 34.717375146738 + -2.439610076684 34.717375146738 375.160527644156 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.337993 0.143938 0.143938 -0.625869 + 1 0 1 0 -0.107851 -1.111007 -1.111007 2.114163 + 1 0 0 1 -0.039112 -0.833031 -0.833031 1.626951 + + 2 2 0 0 -19.564067 -73.773736 -73.773736 127.983406 + 2 1 1 0 0.814571 -4.510368 -4.510368 9.835306 + 2 1 0 1 -0.422627 -0.665918 -0.665918 0.909209 + 2 0 2 0 -20.383839 -66.949912 -66.949912 113.515984 + 2 0 1 1 0.386965 10.625115 10.625115 -20.863266 + 2 0 0 2 -21.010929 -18.902432 -18.902432 16.793935 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.425808 -1.285243 0.273996 -0.001279 0.002181 -0.002049 + 2 C 0.123049 0.063581 0.144834 -0.010436 0.015923 -0.011674 + 3 H -3.010497 -1.883658 -1.621530 0.000603 -0.000180 -0.000835 + 4 H -3.917022 -0.062825 1.024166 -0.002324 -0.001005 -0.001525 + 5 H -2.263340 -2.963432 1.454564 0.000888 0.002466 -0.001732 + 6 C 2.381208 -1.189892 0.400136 -0.000535 0.000741 -0.020763 + 7 H 2.450938 -2.960358 1.366856 -0.002903 0.015151 0.006974 + 8 H 4.084965 -0.062043 0.235112 -0.003806 0.004502 -0.002217 + 9 H 0.623201 0.493839 -2.386290 0.022878 -0.052212 -0.009212 + 10 C 0.088510 2.745342 -0.524108 -0.004253 0.006674 0.022045 + 11 H -1.504457 3.869930 0.187190 0.001557 0.006062 0.020998 + 12 H 1.908590 3.679986 -0.402263 -0.000390 -0.000302 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.12 | + ---------------------------------------- + | WALL | 0.00 | 0.13 | + ---------------------------------------- +string: finished bead 6 energy= -156.215538 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 501.8 + Time prior to 1st pass: 501.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215221 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.948D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1147608 + + Grid integrated density: 32.000035156667 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2977293311 -2.77D+02 1.19D-03 2.35D-03 503.5 + Grid integrated density: 32.000035056101 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.2981970369 -4.68D-04 5.25D-04 2.94D-04 503.8 + Grid integrated density: 32.000035060439 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.2982004275 -3.39D-06 2.63D-04 2.85D-04 504.1 + Grid integrated density: 32.000035059681 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.2982367372 -3.63D-05 5.71D-05 1.05D-05 504.5 + Grid integrated density: 32.000035059540 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.2982379632 -1.23D-06 2.15D-05 1.33D-06 504.8 + Grid integrated density: 32.000035059303 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2982381467 -1.84D-07 4.26D-06 2.86D-08 505.1 + Grid integrated density: 32.000035059605 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.2982381512 -4.41D-09 1.64D-06 1.97D-09 505.4 + + + Total DFT energy = -156.298238151152 + One electron energy = -447.310538339818 + Coulomb energy = 194.890113387023 + Exchange-Corr. energy = -24.569449857382 + Nuclear repulsion energy = 120.691636659024 + + Numeric. integr. density = 32.000035059605 + + Total iterative time = 3.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008938D+01 + MO Center= 1.2D+00, -6.0D-01, 2.9D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985450 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.254734D-01 + MO Center= 6.3D-02, 1.3D-01, -2.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.378845 2 C s 45 0.242549 10 C s + 6 0.190962 1 C s 10 -0.166560 2 C s + 11 0.164755 2 C s 30 0.159137 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.972056D-01 + MO Center= -8.0D-01, -2.7D-01, 5.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562867 1 C s 45 -0.281360 10 C s + 1 -0.184041 1 C s 2 0.174097 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.722901D-01 + MO Center= 5.7D-01, 1.5D-01, 7.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.417640 6 C s 45 -0.402012 10 C s + 26 0.169876 6 C s 25 -0.163764 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.201863D-01 + MO Center= 2.6D-01, 2.7D-01, 6.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470114 2 C s 45 -0.272335 10 C s + 30 -0.268581 6 C s 43 -0.191757 10 C py + 6 -0.180913 1 C s 27 -0.155433 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.689944D-01 + MO Center= -9.2D-02, 2.7D-01, -8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.159707 10 C py 3 0.152878 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.460698D-01 + MO Center= 1.4D-01, -6.5D-02, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215051 1 C py 27 0.195327 6 C px + 12 -0.190252 2 C px 42 -0.187941 10 C px + 30 0.182755 6 C s 8 0.150586 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.307043D-01 + MO Center= -1.5D-01, -2.6D-01, 7.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226668 6 C py 5 0.168469 1 C pz + 21 0.155873 4 H s 32 0.152482 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.919965D-01 + MO Center= -7.2D-01, -2.8D-01, -1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.299981 1 C pz 9 0.240729 1 C pz + 19 -0.201230 3 H s 20 -0.188198 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735415D-01 + MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.203386 1 C py 27 0.202166 6 C px + 3 0.193293 1 C px 21 -0.178680 4 H s + 22 -0.174691 4 H s 36 0.168800 8 H s + 8 -0.166263 1 C py 37 0.164893 8 H s + 7 0.150510 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.521471D-01 + MO Center= -8.2D-02, 5.4D-01, -2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.247265 10 C px 12 0.236940 2 C px + 52 -0.211733 12 H s 3 -0.206173 1 C px + 46 -0.197994 10 C px 51 -0.190451 12 H s + 7 -0.161931 1 C px 4 -0.158011 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.231793D-01 + MO Center= 1.0D-01, 3.3D-01, -7.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.287426 2 C py 17 0.215521 2 C py + 44 0.213722 10 C pz 43 -0.200320 10 C py + 48 0.181282 10 C pz 39 -0.168164 9 H s + + Vector 16 Occ=2.000000D+00 E=-2.160890D-01 + MO Center= 6.0D-01, -7.1D-02, 5.4D-03, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.357742 6 C pz 18 0.321438 2 C pz + 29 0.317578 6 C pz 14 0.275311 2 C pz + 48 -0.220839 10 C pz 44 -0.205406 10 C pz + 39 0.183451 9 H s 32 0.154425 6 C py + + Vector 17 Occ=0.000000D+00 E= 3.371011D-02 + MO Center= 3.8D-01, -2.7D-01, 6.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.665778 2 C pz 33 -0.567405 6 C pz + 20 0.447038 3 H s 14 0.372497 2 C pz + 39 0.373449 9 H s 29 -0.281391 6 C pz + 32 -0.209225 6 C py 6 -0.184047 1 C s + 30 0.175102 6 C s 9 0.173017 1 C pz + + Vector 18 Occ=0.000000D+00 E= 7.623731D-02 + MO Center= -1.5D-01, 9.0D-01, -7.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.101988 10 C s 39 1.093523 9 H s + 50 0.618813 11 H s 48 0.523333 10 C pz + 6 -0.499436 1 C s 22 0.377829 4 H s + 20 0.331754 3 H s 15 -0.285459 2 C s + 30 -0.279464 6 C s 7 0.269710 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.367773D-01 + MO Center= 1.2D-01, -8.3D-02, 1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.287149 1 C s 24 -0.973479 5 H s + 52 -0.877725 12 H s 37 -0.726257 8 H s + 30 0.632926 6 C s 31 0.504641 6 C px + 22 -0.484093 4 H s 35 -0.457922 7 H s + 46 0.447747 10 C px 39 0.442175 9 H s + + Vector 20 Occ=0.000000D+00 E= 1.640227D-01 + MO Center= -3.4D-01, 8.5D-01, -2.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.068703 11 H s 22 0.859497 4 H s + 46 0.838039 10 C px 52 -0.781614 12 H s + 39 -0.672748 9 H s 7 0.625956 1 C px + 48 -0.551335 10 C pz 35 0.523523 7 H s + 37 -0.348035 8 H s 47 -0.293664 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.692898D-01 + MO Center= -2.5D-01, -6.0D-01, 4.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.981745 5 H s 8 0.956180 1 C py + 22 -0.938373 4 H s 37 -0.822499 8 H s + 35 0.813035 7 H s 32 0.656234 6 C py + 47 0.378232 10 C py 45 -0.349560 10 C s + 6 0.266741 1 C s 4 0.261353 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.792570D-01 + MO Center= -7.0D-01, -3.2D-03, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.700496 1 C s 20 -1.172639 3 H s + 45 -0.835441 10 C s 50 0.805765 11 H s + 22 -0.702094 4 H s 30 -0.603359 6 C s + 37 0.556773 8 H s 52 0.532676 12 H s + 24 -0.450505 5 H s 47 -0.445209 10 C py + + Vector 23 Occ=0.000000D+00 E= 2.006322D-01 + MO Center= 8.8D-01, 5.3D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.498236 10 C s 30 1.472344 6 C s + 52 1.045271 12 H s 35 -0.962771 7 H s + 37 -0.907258 8 H s 50 0.791324 11 H s + 48 -0.505725 10 C pz 15 0.449320 2 C s + 17 0.449230 2 C py 31 0.313033 6 C px + + Vector 24 Occ=0.000000D+00 E= 2.090191D-01 + MO Center= -9.9D-01, -6.4D-01, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.329672 3 H s 9 1.227695 1 C pz + 30 -0.853381 6 C s 24 -0.838725 5 H s + 22 -0.794005 4 H s 15 0.486121 2 C s + 35 0.476047 7 H s 39 -0.459000 9 H s + 18 -0.396451 2 C pz 50 0.397168 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.380608D-01 + MO Center= 8.9D-02, -1.7D-01, 3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.056950 7 H s 24 -0.942663 5 H s + 22 0.794925 4 H s 52 0.778890 12 H s + 46 -0.771256 10 C px 50 -0.740331 11 H s + 8 -0.727491 1 C py 37 -0.645487 8 H s + 45 -0.647931 10 C s 32 0.625379 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.562250D-01 + MO Center= -4.8D-01, -2.3D-03, 5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.838867 2 C s 6 -1.234832 1 C s + 7 -1.087748 1 C px 47 0.943158 10 C py + 45 -0.859750 10 C s 16 -0.736344 2 C px + 30 -0.700922 6 C s 8 -0.548524 1 C py + 46 0.413614 10 C px 52 -0.412414 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.421123D-01 + MO Center= 3.3D-01, 1.5D-01, 1.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.848820 2 C py 45 -1.402210 10 C s + 47 1.384526 10 C py 32 -1.374402 6 C py + 16 1.319787 2 C px 37 1.185092 8 H s + 7 1.164099 1 C px 6 1.048174 1 C s + 35 -1.039143 7 H s 15 0.628836 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.128763D-01 + MO Center= 9.9D-01, -4.4D-01, 2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.908720 6 C s 16 2.645971 2 C px + 31 2.440330 6 C px 15 2.235656 2 C s + 17 -1.435522 2 C py 32 -1.184157 6 C py + 8 0.871043 1 C py 46 -0.761610 10 C px + 52 0.621539 12 H s 47 -0.528096 10 C py + + Vector 29 Occ=0.000000D+00 E= 6.488552D-01 + MO Center= -5.7D-01, 2.6D-01, -9.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.605011 1 C py 47 -0.509334 10 C py + 4 -0.487998 1 C py 46 -0.453503 10 C px + 42 0.414937 10 C px 23 0.360559 5 H s + 27 -0.329476 6 C px 43 0.316617 10 C py + 51 0.316559 12 H s 9 -0.301319 1 C pz + + + center of mass + -------------- + x = -0.00019625 y = 0.06711683 z = 0.08141372 + + moments of inertia (a.u.) + ------------------ + 194.989563586469 -15.364814804081 -7.158787668618 + -15.364814804081 221.273521426949 43.780800050598 + -7.158787668618 43.780800050598 365.046324120419 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.224956 0.370684 0.370684 -0.966325 + 1 0 1 0 0.014455 -1.136506 -1.136506 2.287468 + 1 0 0 1 -0.036245 -1.055448 -1.055448 2.074650 + + 2 2 0 0 -19.306318 -72.948416 -72.948416 126.590514 + 2 1 1 0 0.503056 -5.286357 -5.286357 11.075769 + 2 1 0 1 -0.307184 -2.035270 -2.035270 3.763355 + 2 0 2 0 -19.578859 -64.748692 -64.748692 109.918524 + 2 0 1 1 0.333243 13.386409 13.386409 -26.439574 + 2 0 0 2 -21.131302 -20.609882 -20.609882 20.088462 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.422868 -1.280613 0.276571 -0.001656 0.003132 -0.006355 + 2 C 0.128864 0.021303 0.308329 -0.005704 0.012229 -0.029161 + 3 H -3.028160 -1.771140 -1.656904 -0.004015 -0.002349 -0.001680 + 4 H -3.908386 -0.081746 1.078480 -0.001232 0.000114 -0.002266 + 5 H -2.275127 -3.016945 1.359895 0.004235 0.006109 -0.002516 + 6 C 2.353616 -1.134064 0.538728 0.000755 0.000479 -0.021992 + 7 H 2.456607 -2.974990 1.359045 -0.005865 0.015412 0.004677 + 8 H 4.068326 -0.030304 0.284264 -0.002140 0.005123 -0.003060 + 9 H 0.323026 1.205515 -2.532573 0.025986 -0.080883 0.003648 + 10 C 0.102133 2.638185 -0.708147 -0.007628 0.020682 0.024398 + 11 H -1.454835 3.822591 0.128707 -0.003627 0.013913 0.032174 + 12 H 1.881748 3.665615 -0.439152 0.000892 0.006039 0.002134 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 7 energy= -156.298238 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 506.2 + Time prior to 1st pass: 506.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215174 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.933D+05 #integrals = 8.847D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1147507 + + Grid integrated density: 31.999959921553 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3511016577 -2.77D+02 8.37D-04 1.13D-03 506.8 + Grid integrated density: 31.999959968533 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3513155678 -2.14D-04 2.59D-04 6.31D-05 507.1 + Grid integrated density: 31.999959982969 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3513153482 2.20D-07 1.25D-04 7.45D-05 507.4 + Grid integrated density: 31.999959978015 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3513246647 -9.32D-06 2.42D-05 1.93D-06 507.7 + Grid integrated density: 31.999959976631 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3513248823 -2.18D-07 7.93D-06 2.30D-07 508.0 + Grid integrated density: 31.999959977063 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3513249143 -3.20D-08 1.35D-06 1.84D-09 508.3 + Grid integrated density: 31.999959977184 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3513249147 -3.27D-10 3.65D-07 1.00D-10 508.7 + + + Total DFT energy = -156.351324914653 + One electron energy = -446.991993918817 + Coulomb energy = 194.774146922221 + Exchange-Corr. energy = -24.608324293211 + Nuclear repulsion energy = 120.474846375154 + + Numeric. integr. density = 31.999959977184 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009487D+01 + MO Center= 1.2D+00, -5.8D-01, 3.4D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985298 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.133800D-01 + MO Center= 4.3D-02, 1.0D-01, 1.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.341940 2 C s 45 0.254954 10 C s + 6 0.213116 1 C s 30 0.183255 6 C s + 11 0.168435 2 C s 10 -0.163190 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.932208D-01 + MO Center= -7.5D-01, -1.1D-01, 3.1D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541288 1 C s 45 -0.351813 10 C s + 1 -0.176634 1 C s 2 0.166915 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770093D-01 + MO Center= 5.0D-01, 1.3D-01, 6.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414834 6 C s 45 -0.388081 10 C s + 26 0.171752 6 C s 25 -0.164277 6 C s + 12 0.150461 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.161530D-01 + MO Center= 3.2D-01, -1.9D-02, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476179 2 C s 30 -0.273308 6 C s + 45 -0.220098 10 C s 6 -0.187194 1 C s + 27 -0.183686 6 C px 43 -0.162850 10 C py + 3 0.151264 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.567537D-01 + MO Center= 1.1D-02, 3.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.185250 10 C py 49 0.160534 11 H s + 28 -0.157950 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.449647D-01 + MO Center= 2.3D-01, -5.3D-02, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.208721 2 C px 42 0.190039 10 C px + 4 -0.187362 1 C py 27 -0.174186 6 C px + 28 0.162699 6 C py 30 -0.156027 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.393924D-01 + MO Center= -1.5D-01, 1.1D-01, -5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.218223 10 C pz 28 0.171813 6 C py + 38 -0.156746 9 H s 4 0.151344 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.918534D-01 + MO Center= -1.0D+00, -1.1D-01, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.323481 1 C pz 9 0.257709 1 C pz + 19 -0.215120 3 H s 20 -0.200971 3 H s + 44 -0.165675 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.722645D-01 + MO Center= -3.4D-01, -4.1D-01, 2.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.213908 1 C py 27 0.211716 6 C px + 3 0.203987 1 C px 23 0.177909 5 H s + 8 -0.174810 1 C py 21 -0.166015 4 H s + 22 -0.164149 4 H s 24 0.162935 5 H s + 7 0.157286 1 C px 36 0.156084 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.532166D-01 + MO Center= -3.2D-02, 7.5D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.278334 10 C px 12 -0.240838 2 C px + 46 0.229388 10 C px 52 0.212402 12 H s + 51 0.200618 12 H s 3 0.190850 1 C px + 27 0.154018 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.277352D-01 + MO Center= 2.1D-01, 1.4D-01, 2.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.293876 2 C py 43 -0.233336 10 C py + 17 0.208714 2 C py 44 0.186695 10 C pz + 47 -0.176576 10 C py 28 -0.173548 6 C py + 35 0.174136 7 H s 34 0.153022 7 H s + 48 0.151269 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.361180D-01 + MO Center= 5.6D-01, -2.2D-01, 1.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.357611 6 C pz 29 0.329260 6 C pz + 18 0.320563 2 C pz 14 0.301432 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.706030D-02 + MO Center= 4.2D-01, -2.5D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.609918 2 C pz 33 -0.597044 6 C pz + 20 0.410976 3 H s 14 0.361844 2 C pz + 39 0.320191 9 H s 29 -0.306542 6 C pz + 32 -0.215567 6 C py 17 0.168226 2 C py + 9 0.160093 1 C pz 6 -0.157723 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.125126D-01 + MO Center= -4.1D-01, 4.9D-01, -2.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.248550 10 C s 6 1.115882 1 C s + 39 -0.797937 9 H s 50 -0.711648 11 H s + 22 -0.685241 4 H s 20 -0.584417 3 H s + 30 0.544896 6 C s 52 -0.508313 12 H s + 24 -0.485612 5 H s 37 -0.472721 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.495504D-01 + MO Center= 1.5D-01, 3.9D-01, -3.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.914473 12 H s 24 0.897321 5 H s + 46 -0.777573 10 C px 39 -0.662251 9 H s + 37 0.637038 8 H s 50 -0.610888 11 H s + 30 -0.511441 6 C s 8 0.469023 1 C py + 31 -0.465060 6 C px 6 -0.456768 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.696097D-01 + MO Center= 4.3D-01, -4.6D-01, 3.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.042553 7 H s 37 -0.876974 8 H s + 24 0.838190 5 H s 32 0.755768 6 C py + 8 0.698906 1 C py 52 -0.500292 12 H s + 50 0.427823 11 H s 46 0.376248 10 C px + 22 -0.318434 4 H s 33 -0.318055 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.800921D-01 + MO Center= -9.8D-01, 3.8D-01, -2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.574285 1 C s 22 -1.305127 4 H s + 45 -1.309182 10 C s 39 0.996823 9 H s + 52 0.700913 12 H s 20 -0.607549 3 H s + 7 -0.470289 1 C px 48 0.449229 10 C pz + 8 0.319158 1 C py 46 -0.257996 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.833650D-01 + MO Center= -3.9D-01, 4.2D-02, -2.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.042800 1 C s 20 -1.035888 3 H s + 50 0.990861 11 H s 30 -0.836337 6 C s + 37 0.673470 8 H s 48 -0.609789 10 C pz + 24 -0.605414 5 H s 39 -0.592929 9 H s + 9 -0.547491 1 C pz 47 -0.529097 10 C py + + Vector 23 Occ=0.000000D+00 E= 2.016190D-01 + MO Center= 6.4D-01, 1.1D-01, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.594689 6 C s 45 -1.124055 10 C s + 35 -0.987890 7 H s 37 -0.895048 8 H s + 52 0.851908 12 H s 50 0.641766 11 H s + 22 0.498991 4 H s 48 -0.500626 10 C pz + 9 -0.484648 1 C pz 6 -0.432110 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.104661D-01 + MO Center= -1.0D+00, 1.7D-01, -3.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.216701 3 H s 9 1.060342 1 C pz + 50 0.865182 11 H s 39 -0.858781 9 H s + 22 -0.764019 4 H s 48 -0.738108 10 C pz + 24 -0.541435 5 H s 45 -0.511736 10 C s + 15 0.459446 2 C s 52 0.406519 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.352507D-01 + MO Center= 4.5D-02, -1.4D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.061570 5 H s 35 -0.938824 7 H s + 52 -0.878066 12 H s 46 0.798010 10 C px + 8 0.744547 1 C py 22 -0.721582 4 H s + 45 0.704434 10 C s 50 0.690531 11 H s + 37 0.614694 8 H s 32 -0.543007 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.599182D-01 + MO Center= -4.0D-01, 8.1D-02, -4.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.861011 2 C s 6 -1.140157 1 C s + 47 1.051447 10 C py 7 -1.041835 1 C px + 45 -1.046578 10 C s 30 -0.724314 6 C s + 16 -0.670662 2 C px 8 -0.537120 1 C py + 52 -0.388280 12 H s 39 0.386009 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.423219D-01 + MO Center= 2.7D-01, 8.4D-02, 3.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.872845 2 C py 32 -1.363050 6 C py + 16 1.308380 2 C px 45 -1.299774 10 C s + 47 1.261066 10 C py 7 1.222027 1 C px + 37 1.193762 8 H s 6 1.109234 1 C s + 35 -1.079230 7 H s 31 -0.538227 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.241339D-01 + MO Center= 1.0D+00, -4.5D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.964838 6 C s 16 2.710482 2 C px + 31 2.518596 6 C px 15 2.335281 2 C s + 17 -1.393546 2 C py 32 -1.227169 6 C py + 8 0.900541 1 C py 46 -0.767905 10 C px + 52 0.621795 12 H s 24 0.542247 5 H s + + Vector 29 Occ=0.000000D+00 E= 6.506064D-01 + MO Center= -5.6D-01, 3.0D-01, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622238 1 C py 46 -0.517884 10 C px + 4 -0.494594 1 C py 47 -0.483633 10 C py + 42 0.438045 10 C px 23 0.361040 5 H s + 15 -0.344892 2 C s 51 0.345446 12 H s + 27 -0.310405 6 C px 43 0.296103 10 C py + + + center of mass + -------------- + x = -0.01208228 y = 0.08096772 z = 0.08828857 + + moments of inertia (a.u.) + ------------------ + 199.897486423611 -15.784078931486 -11.460018277225 + -15.784078931486 222.995553589051 49.544367214939 + -11.460018277225 49.544367214939 364.259917773396 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.175452 0.647103 0.647103 -1.469658 + 1 0 1 0 0.039545 -1.458022 -1.458022 2.955590 + 1 0 0 1 -0.091582 -1.132838 -1.132838 2.174095 + + 2 2 0 0 -19.152250 -72.255853 -72.255853 125.359457 + 2 1 1 0 0.378080 -5.372497 -5.372497 11.123075 + 2 1 0 1 -0.140542 -3.308103 -3.308103 6.475664 + 2 0 2 0 -19.361168 -65.465084 -65.465084 111.568999 + 2 0 1 1 -0.085238 15.213263 15.213263 -30.511764 + 2 0 0 2 -20.772326 -21.663481 -21.663481 22.554636 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.408097 -1.300924 0.281463 -0.000956 0.002064 -0.004615 + 2 C 0.127788 0.024006 0.305106 -0.002469 0.003847 -0.008010 + 3 H -3.092984 -1.635728 -1.661823 -0.004376 -0.002232 -0.002088 + 4 H -3.853552 -0.161976 1.229754 0.000117 0.000424 -0.002173 + 5 H -2.237521 -3.121386 1.219690 0.003216 0.004798 -0.002170 + 6 C 2.343626 -1.094691 0.645424 -0.001327 0.002087 -0.013570 + 7 H 2.452474 -2.989095 1.365500 -0.004978 0.009813 0.002318 + 8 H 4.071648 -0.016517 0.388239 -0.001810 0.003844 -0.002991 + 9 H -0.089156 1.856146 -2.710178 0.015163 -0.039522 0.009037 + 10 C 0.071705 2.633751 -0.768604 -0.003259 0.005509 0.003149 + 11 H -1.400526 3.812593 0.141267 0.001670 0.005836 0.020259 + 12 H 1.869825 3.638701 -0.578690 -0.000991 0.003532 0.000854 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.351325 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 509.3 + Time prior to 1st pass: 509.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215172 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.919D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1147486 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3685043649 -2.76D+02 4.88D-04 4.94D-04 510.1 + d= 0,ls=0.0,diis 2 -156.3686134605 -1.09D-04 8.19D-05 5.16D-06 510.4 + d= 0,ls=0.0,diis 3 -156.3686143635 -9.03D-07 3.10D-05 2.94D-06 510.7 + d= 0,ls=0.0,diis 4 -156.3686147553 -3.92D-07 5.52D-06 5.24D-08 511.1 + d= 0,ls=0.0,diis 5 -156.3686147614 -6.07D-09 2.28D-06 1.52D-08 511.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3686147633 -1.97D-09 6.12D-07 1.68D-09 511.7 + d= 0,ls=0.0,diis 7 -156.3686147635 -2.14D-10 2.91D-07 7.67D-11 512.0 + + + Total DFT energy = -156.368614763546 + One electron energy = -445.883725539972 + Coulomb energy = 194.218785995825 + Exchange-Corr. energy = -24.605016831998 + Nuclear repulsion energy = 119.901341612599 + + Numeric. integr. density = 31.999993790582 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009850D+01 + MO Center= 1.2D+00, -5.7D-01, 3.6D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985173 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.071738D-01 + MO Center= 2.9D-02, 7.0D-02, 1.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332520 2 C s 45 0.248262 10 C s + 6 0.227992 1 C s 30 0.195002 6 C s + 11 0.171142 2 C s 10 -0.162573 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.912846D-01 + MO Center= -6.8D-01, 8.6D-02, -7.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508863 1 C s 45 -0.410101 10 C s + 1 -0.166173 1 C s 2 0.156994 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.786206D-01 + MO Center= 4.1D-01, 4.1D-02, 6.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414996 6 C s 45 -0.349899 10 C s + 6 -0.216088 1 C s 26 0.172980 6 C s + 25 -0.164514 6 C s 12 0.161484 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.178872D-01 + MO Center= 3.6D-01, -1.1D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470622 2 C s 30 -0.278554 6 C s + 45 -0.200269 10 C s 6 -0.186037 1 C s + 27 -0.186912 6 C px 43 -0.154405 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.516027D-01 + MO Center= 3.6D-01, -1.4D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.242764 6 C py 3 -0.169617 1 C px + 34 -0.156606 7 H s 13 0.152964 2 C py + 32 0.152908 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.442856D-01 + MO Center= 1.2D-01, 1.5D-02, 5.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.201722 1 C py 27 0.196268 6 C px + 12 -0.191429 2 C px 42 -0.178369 10 C px + 51 -0.150367 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.370343D-01 + MO Center= -5.3D-01, 5.2D-01, -2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.259915 10 C pz 48 0.187353 10 C pz + 5 0.179963 1 C pz 38 -0.171032 9 H s + 39 -0.150945 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.885468D-01 + MO Center= -9.9D-01, 1.6D-01, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.301283 1 C pz 9 0.240386 1 C pz + 44 -0.213622 10 C pz 19 -0.194553 3 H s + 20 -0.179807 3 H s 48 -0.172132 10 C pz + 21 0.152570 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702698D-01 + MO Center= -3.9D-01, -4.4D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.226194 1 C py 23 -0.197070 5 H s + 27 -0.191006 6 C px 3 -0.185364 1 C px + 8 0.184325 1 C py 24 -0.184424 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.586429D-01 + MO Center= 6.8D-02, 7.6D-01, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.282604 10 C px 12 -0.239067 2 C px + 46 0.235053 10 C px 51 0.185850 12 H s + 52 0.186091 12 H s 3 0.176502 1 C px + 27 0.166327 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.331374D-01 + MO Center= 2.2D-01, -2.9D-02, 7.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.273311 2 C py 43 -0.244513 10 C py + 17 0.189350 2 C py 47 -0.187756 10 C py + 28 -0.171557 6 C py 35 0.167880 7 H s + 4 -0.165298 1 C py 3 -0.163335 1 C px + 34 0.151389 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407379D-01 + MO Center= 5.3D-01, -2.2D-01, 1.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.357895 6 C pz 29 0.330339 6 C pz + 18 0.305091 2 C pz 14 0.297501 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.794397D-02 + MO Center= 4.4D-01, -2.1D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.603636 6 C pz 18 0.593231 2 C pz + 14 0.357916 2 C pz 20 0.341094 3 H s + 29 -0.318208 6 C pz 39 0.284168 9 H s + 32 -0.220310 6 C py 22 -0.213847 4 H s + 50 -0.203885 11 H s 17 0.191985 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.180120D-01 + MO Center= -3.6D-01, 2.7D-01, -1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236727 1 C s 45 1.224436 10 C s + 22 -0.665115 4 H s 39 -0.664044 9 H s + 50 -0.643719 11 H s 30 0.637521 6 C s + 52 -0.638173 12 H s 20 -0.633182 3 H s + 24 -0.632258 5 H s 37 -0.529672 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.548163D-01 + MO Center= -1.4D-01, 3.9D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.863379 12 H s 46 -0.820581 10 C px + 24 0.793808 5 H s 50 -0.676407 11 H s + 39 -0.660363 9 H s 22 -0.571068 4 H s + 37 0.557116 8 H s 8 0.527885 1 C py + 20 -0.462568 3 H s 7 -0.445341 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.684595D-01 + MO Center= 4.7D-01, -4.2D-01, 3.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.021096 7 H s 37 -0.919378 8 H s + 32 0.743361 6 C py 24 0.710531 5 H s + 8 0.663937 1 C py 52 -0.480323 12 H s + 22 -0.411285 4 H s 50 0.395085 11 H s + 6 0.378325 1 C s 46 0.361295 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831783D-01 + MO Center= -8.6D-01, 3.0D-01, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783308 1 C s 45 -1.532575 10 C s + 22 -0.868441 4 H s 20 -0.849655 3 H s + 39 0.773650 9 H s 24 -0.734921 5 H s + 50 0.711534 11 H s 52 0.702975 12 H s + 7 -0.314045 1 C px 47 -0.273958 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.905805D-01 + MO Center= -9.9D-02, 1.6D-01, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.068063 6 C s 39 0.901286 9 H s + 48 0.722252 10 C pz 20 0.697411 3 H s + 37 -0.700743 8 H s 50 -0.700224 11 H s + 22 -0.665970 4 H s 35 -0.639273 7 H s + 9 0.573265 1 C pz 45 -0.575150 10 C s + + Vector 23 Occ=0.000000D+00 E= 1.992955D-01 + MO Center= 2.3D-01, -5.8D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.474284 6 C s 35 -0.897538 7 H s + 45 -0.819487 10 C s 37 -0.810422 8 H s + 22 0.707317 4 H s 9 -0.687125 1 C pz + 52 0.658578 12 H s 50 0.615373 11 H s + 20 -0.603185 3 H s 6 -0.548762 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.079032D-01 + MO Center= -9.9D-01, 5.0D-01, -4.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.085276 3 H s 39 -1.029559 9 H s + 50 0.984567 11 H s 9 0.915220 1 C pz + 48 -0.896019 10 C pz 22 -0.841734 4 H s + 47 -0.356354 10 C py 15 0.268386 2 C s + 45 -0.258215 10 C s 52 0.250025 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.353407D-01 + MO Center= 1.2D-01, -7.1D-02, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.080669 5 H s 52 -0.999493 12 H s + 46 0.837528 10 C px 35 -0.832872 7 H s + 8 0.729184 1 C py 37 0.678537 8 H s + 22 -0.601916 4 H s 45 0.591302 10 C s + 50 0.569052 11 H s 32 -0.520079 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.554360D-01 + MO Center= -3.6D-01, 1.5D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.864148 2 C s 6 -1.097069 1 C s + 45 -1.084956 10 C s 47 1.045614 10 C py + 7 -0.980266 1 C px 30 -0.738108 6 C s + 16 -0.638538 2 C px 8 -0.565611 1 C py + 39 0.334243 9 H s 31 0.319162 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.449840D-01 + MO Center= 2.0D-01, 3.9D-02, 4.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.937245 2 C py 32 -1.322299 6 C py + 7 1.270586 1 C px 16 1.250940 2 C px + 47 1.238142 10 C py 45 -1.223757 10 C s + 37 1.152753 8 H s 6 1.124624 1 C s + 35 -1.100354 7 H s 31 -0.616978 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.336354D-01 + MO Center= 1.0D+00, -4.5D-01, 2.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.925660 6 C s 16 2.701654 2 C px + 31 2.538532 6 C px 15 2.331744 2 C s + 17 -1.378230 2 C py 32 -1.232218 6 C py + 8 0.913835 1 C py 46 -0.788100 10 C px + 18 0.678672 2 C pz 52 0.646283 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.500845D-01 + MO Center= -5.3D-01, 3.0D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.626774 1 C py 46 -0.577227 10 C px + 4 -0.495795 1 C py 42 0.453907 10 C px + 47 -0.376113 10 C py 23 0.363793 5 H s + 51 0.355991 12 H s 15 -0.316193 2 C s + 27 -0.307691 6 C px 43 0.273619 10 C py + + + center of mass + -------------- + x = -0.01966541 y = 0.08737673 z = 0.04572948 + + moments of inertia (a.u.) + ------------------ + 206.856232614705 -14.896082468775 -13.937581894435 + -14.896082468775 223.979832083622 54.646547826487 + -13.937581894435 54.646547826487 366.712857840950 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170149 0.821543 0.821543 -1.813235 + 1 0 1 0 0.060128 -1.618323 -1.618323 3.296774 + 1 0 0 1 -0.081813 -0.494120 -0.494120 0.906427 + + 2 2 0 0 -19.082794 -71.720388 -71.720388 124.357982 + 2 1 1 0 0.278560 -5.029762 -5.029762 10.338083 + 2 1 0 1 0.022264 -4.088578 -4.088578 8.199419 + 2 0 2 0 -19.236414 -66.997055 -66.997055 114.757697 + 2 0 1 1 -0.391412 16.913860 16.913860 -34.219132 + 2 0 0 2 -20.650489 -22.481588 -22.481588 24.312687 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385504 -1.332990 0.268719 -0.000505 0.001005 -0.002136 + 2 C 0.137281 0.018095 0.182522 -0.001007 0.001693 -0.001641 + 3 H -3.190063 -1.544502 -1.640274 -0.002414 -0.001198 -0.001094 + 4 H -3.758308 -0.254045 1.385213 0.000191 0.000277 -0.001156 + 5 H -2.173042 -3.211663 1.090636 0.001369 0.002205 -0.001131 + 6 C 2.340660 -1.078514 0.677420 -0.001180 0.001486 -0.006373 + 7 H 2.440454 -2.992308 1.378533 -0.002760 0.004632 0.000741 + 8 H 4.092526 -0.032431 0.462751 -0.001157 0.002131 -0.001762 + 9 H -0.487935 2.305386 -2.824461 0.007389 -0.017381 0.004181 + 10 C 0.029338 2.658147 -0.851460 -0.001236 0.001579 0.001726 + 11 H -1.333117 3.830957 0.195321 0.001994 0.001902 0.008622 + 12 H 1.865603 3.606956 -0.804500 -0.000685 0.001669 0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.14 | + ---------------------------------------- + | WALL | 0.00 | 0.24 | + ---------------------------------------- +string: finished bead 9 energy= -156.368615 + string: sum0,sum0_old= 4.1501802874515298E-002 4.6082643026187843E-002 1 T 0.10000000000000001 2 +@zts 4 0.025189 0.431036 -156.3732432 -156.2155381 -156.3732427 -156.2155381 -156.3215814 + string: Path Energy # 4 + string: 1 -156.37324321769617 + string: 2 -156.36864953139278 + string: 3 -156.35151425006558 + string: 4 -156.29921796205483 + string: 5 -156.21622996174949 + string: 6 -156.21553809477490 + string: 7 -156.29823815115205 + string: 8 -156.35132491465305 + string: 9 -156.36861476354613 + string: 10 -156.37324274697954 + string: iteration # 5 + string: = 3.9986008721909425E-002 + string: = 1.5939309231112153 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 513.0 + Time prior to 1st pass: 513.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215155 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.918D+05 #integrals = 8.769D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1147365 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3695351486 -2.76D+02 3.38D-04 2.12D-04 514.3 + d= 0,ls=0.0,diis 2 -156.3695711897 -3.60D-05 7.01D-05 2.58D-06 514.7 + d= 0,ls=0.0,diis 3 -156.3695714040 -2.14D-07 2.78D-05 2.20D-06 515.2 + d= 0,ls=0.0,diis 4 -156.3695717002 -2.96D-07 5.18D-06 5.74D-08 516.5 + d= 0,ls=0.0,diis 5 -156.3695717032 -2.95D-09 2.86D-06 3.46D-08 516.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3695717077 -4.52D-09 5.34D-07 5.43D-10 517.5 + d= 0,ls=0.0,diis 7 -156.3695717078 -7.84D-11 2.23D-07 5.30D-11 517.8 + + + Total DFT energy = -156.369571707792 + One electron energy = -445.774094845026 + Coulomb energy = 194.162859037730 + Exchange-Corr. energy = -24.603827803143 + Nuclear repulsion energy = 119.845491902647 + + Numeric. integr. density = 31.999992496286 + + Total iterative time = 4.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009901D+01 + MO Center= 5.8D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985153 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.067330D-01 + MO Center= 3.5D-02, 5.3D-02, 1.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332470 2 C s 30 0.247202 6 C s + 6 0.229478 1 C s 45 0.195295 10 C s + 11 0.171207 2 C s 10 -0.162491 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.910976D-01 + MO Center= -2.9D-01, -5.8D-01, 3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507763 1 C s 30 -0.410566 6 C s + 1 -0.165955 1 C s 2 0.156837 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787227D-01 + MO Center= 2.0D-01, 4.0D-01, 1.7D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414930 10 C s 30 -0.351145 6 C s + 6 -0.216451 1 C s 13 0.198587 2 C py + 41 0.172698 10 C s 40 -0.164205 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.181466D-01 + MO Center= 3.3D-02, 4.4D-01, 2.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470308 2 C s 45 -0.279659 10 C s + 43 -0.209168 10 C py 30 -0.198098 6 C s + 6 -0.186300 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.519114D-01 + MO Center= 4.9D-04, 4.9D-01, 4.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.274245 10 C px 12 0.202871 2 C px + 46 0.176390 10 C px 28 0.171694 6 C py + 4 -0.162506 1 C py 49 -0.158368 11 H s + 16 0.150970 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.441814D-01 + MO Center= 1.6D-02, 1.6D-01, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228844 2 C py 43 -0.218426 10 C py + 27 0.206981 6 C px 3 -0.183656 1 C px + 17 0.155911 2 C py 21 0.150213 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.358423D-01 + MO Center= 1.6D-01, -7.3D-01, -5.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.272083 6 C pz 5 0.216575 1 C pz + 33 0.198165 6 C pz 38 -0.168346 9 H s + 9 0.157901 1 C pz 14 0.153663 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.876087D-01 + MO Center= -3.2D-01, -9.3D-01, -5.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.305096 1 C pz 29 -0.244951 6 C pz + 9 0.243467 1 C pz 33 -0.198031 6 C pz + 19 -0.192464 3 H s 20 -0.177897 3 H s + 23 0.150563 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.703406D-01 + MO Center= -6.1D-01, -1.7D-02, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.282558 1 C py 8 0.223868 1 C py + 21 0.196141 4 H s 42 0.188914 10 C px + 22 0.183558 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.598958D-01 + MO Center= 6.6D-01, -2.7D-01, -1.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.279689 6 C py 13 -0.244228 2 C py + 32 0.226960 6 C py 43 0.218099 10 C py + 36 0.182372 8 H s 37 0.180981 8 H s + 17 -0.153041 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.334416D-01 + MO Center= 2.8D-02, 2.7D-01, 2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293022 2 C px 3 -0.230416 1 C px + 27 -0.224096 6 C px 16 0.203671 2 C px + 7 -0.186733 1 C px 42 -0.182238 10 C px + 31 -0.174613 6 C px 50 0.164978 11 H s + 46 -0.155132 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.408661D-01 + MO Center= 2.3D-02, 6.5D-01, 1.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376305 10 C pz 44 0.348478 10 C pz + 18 0.314470 2 C pz 14 0.309661 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.739810D-02 + MO Center= -1.1D-02, 5.6D-01, 1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.638886 10 C pz 18 0.624362 2 C pz + 14 0.375680 2 C pz 20 0.340470 3 H s + 44 -0.338678 10 C pz 39 0.290175 9 H s + 24 -0.211403 5 H s 35 -0.201997 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.182661D-01 + MO Center= 2.1D-02, -3.9D-01, -9.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242485 1 C s 30 1.216640 6 C s + 24 -0.666631 5 H s 37 -0.648723 8 H s + 39 -0.647652 9 H s 22 -0.642932 4 H s + 45 0.643338 10 C s 35 -0.638798 7 H s + 20 -0.627402 3 H s 52 -0.537473 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.556610D-01 + MO Center= 2.3D-01, -2.9D-01, 2.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.861169 8 H s 22 0.769735 4 H s + 32 -0.729326 6 C py 8 -0.701230 1 C py + 35 -0.685282 7 H s 39 -0.650414 9 H s + 24 -0.601430 5 H s 52 0.567823 12 H s + 20 -0.490948 3 H s 47 -0.464754 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.684127D-01 + MO Center= -2.1D-01, 7.3D-01, 9.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.028629 11 H s 52 -0.913322 12 H s + 46 0.842333 10 C px 22 0.708053 4 H s + 7 0.658992 1 C px 31 0.490326 6 C px + 37 -0.466470 8 H s 24 -0.418523 5 H s + 6 0.391176 1 C s 35 0.381553 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.834902D-01 + MO Center= -1.8D-01, -8.5D-01, -2.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.776331 1 C s 30 -1.550970 6 C s + 20 -0.847699 3 H s 24 -0.826579 5 H s + 39 0.790128 9 H s 22 -0.767458 4 H s + 35 0.722834 7 H s 37 0.695803 8 H s + 16 0.295234 2 C px 7 -0.256751 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.902955D-01 + MO Center= 8.3D-02, -6.2D-02, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.128734 10 C s 39 0.879758 9 H s + 33 0.787327 6 C pz 52 -0.722370 12 H s + 50 -0.690486 11 H s 20 0.675762 3 H s + 9 0.657989 1 C pz 24 -0.647529 5 H s + 35 -0.646510 7 H s 30 -0.628115 6 C s + + Vector 23 Occ=0.000000D+00 E= 1.996923D-01 + MO Center= -3.6D-02, 2.3D-01, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.422359 10 C s 50 -0.864053 11 H s + 30 -0.779572 6 C s 52 -0.774433 12 H s + 9 -0.735513 1 C pz 24 0.729347 5 H s + 20 -0.649075 3 H s 35 0.638021 7 H s + 37 0.629609 8 H s 33 -0.583817 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.074076D-01 + MO Center= -1.3D-02, -1.1D+00, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.056683 3 H s 39 -1.031544 9 H s + 35 1.001865 7 H s 33 -0.969915 6 C pz + 9 0.927416 1 C pz 24 -0.851799 5 H s + 30 -0.257768 6 C s 37 0.246043 8 H s + 29 -0.242854 6 C pz 15 0.241135 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.354957D-01 + MO Center= -2.5D-02, 2.2D-01, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.065652 4 H s 37 -1.012176 8 H s + 32 0.894420 6 C py 8 -0.834386 1 C py + 50 -0.819957 11 H s 52 0.689682 12 H s + 46 -0.632957 10 C px 24 -0.601348 5 H s + 35 0.575515 7 H s 30 0.569267 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.551200D-01 + MO Center= -8.0D-02, -3.4D-01, -3.2D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.863946 2 C s 6 -1.108612 1 C s + 30 -1.076997 6 C s 31 1.074130 6 C px + 7 -0.978219 1 C px 45 -0.734814 10 C s + 17 -0.701322 2 C py 8 -0.569500 1 C py + 47 0.372758 10 C py 39 0.317543 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.452663D-01 + MO Center= 9.5D-02, 2.2D-01, 1.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.356229 2 C px 46 -1.490490 10 C px + 30 -1.208170 6 C s 52 1.151294 12 H s + 6 1.117025 1 C s 50 -1.095869 11 H s + 31 0.963124 6 C px 32 -0.966163 6 C py + 7 0.951169 1 C px 8 0.926378 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.329786D-01 + MO Center= 5.3D-02, 1.2D+00, 1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.104308 2 C py 45 -2.921906 10 C s + 47 2.862227 10 C py 15 2.323314 2 C s + 31 -0.890595 6 C px 7 0.858740 1 C px + 37 0.644373 8 H s 22 0.602727 4 H s + 6 0.471345 1 C s 30 0.427047 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.504330D-01 + MO Center= -3.8D-02, -5.5D-01, 2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.607153 6 C px 8 0.501975 1 C py + 7 -0.473593 1 C px 27 -0.465912 6 C px + 3 0.420719 1 C px 21 -0.365204 4 H s + 36 -0.355746 8 H s 43 0.342097 10 C py + 4 -0.314948 1 C py 32 0.312422 6 C py + + + center of mass + -------------- + x = -0.00604178 y = 0.05948040 z = 0.04945427 + + moments of inertia (a.u.) + ------------------ + 198.881998168064 -4.417811814223 17.482873143960 + -4.417811814223 213.615655106117 -0.077951548944 + 17.482873143960 -0.077951548944 385.929371463405 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023091 0.126960 0.126960 -0.277010 + 1 0 1 0 -0.194524 -0.348950 -0.348950 0.503376 + 1 0 0 1 -0.046535 -0.683029 -0.683029 1.319522 + + 2 2 0 0 -18.883683 -75.102905 -75.102905 131.322128 + 2 1 1 0 0.128810 -1.387126 -1.387126 2.903063 + 2 1 0 1 -0.120394 5.494642 5.494642 -11.109678 + 2 0 2 0 -19.330420 -69.386023 -69.386023 119.441626 + 2 0 1 1 -0.116792 -0.041152 -0.041152 -0.034487 + 2 0 0 2 -20.769722 -16.683049 -16.683049 12.596375 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.444492 -1.234876 0.256187 0.000946 -0.001409 -0.001479 + 2 C -0.005663 0.260705 0.144011 0.000820 -0.001388 0.000267 + 3 H -2.760037 -2.278429 -1.517987 -0.001851 -0.001737 -0.000988 + 4 H -4.052129 0.019655 0.562410 0.002591 0.000047 -0.000790 + 5 H -2.376584 -2.642286 1.776616 0.000515 -0.000564 -0.001081 + 6 C 2.330765 -1.318297 -0.186577 0.000072 -0.000303 0.002241 + 7 H 2.486920 -2.771536 1.289828 0.001201 0.002567 0.006399 + 8 H 4.061824 -0.189146 -0.169715 0.000809 -0.001279 0.000549 + 9 H 2.071367 -2.115629 -2.079394 -0.010112 0.012881 -0.001009 + 10 C 0.109388 2.767403 0.028722 0.001420 -0.002444 -0.004435 + 11 H -1.567861 3.920960 0.190309 0.001890 -0.003824 0.001570 + 12 H 1.919500 3.710179 -0.186612 0.001698 -0.002546 -0.001245 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.13 | + ---------------------------------------- +string: finished bead 2 energy= -156.369572 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 518.7 + Time prior to 1st pass: 518.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215375 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.796D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 918826 + + Grid integrated density: 31.999964598228 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3553626133 -2.77D+02 7.57D-04 9.30D-04 519.7 + Grid integrated density: 31.999964597549 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3555197947 -1.57D-04 2.51D-04 5.80D-05 520.0 + Grid integrated density: 31.999964603505 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3555190348 7.60D-07 1.23D-04 6.97D-05 520.3 + Grid integrated density: 31.999964599025 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3555277391 -8.70D-06 2.62D-05 2.64D-06 520.6 + Grid integrated density: 31.999964596751 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3555280578 -3.19D-07 6.91D-06 1.64D-07 520.9 + Grid integrated density: 31.999964596882 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3555280806 -2.27D-08 1.27D-06 1.80D-09 521.2 + Grid integrated density: 31.999964596953 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3555280809 -3.03D-10 3.61D-07 1.12D-10 521.5 + + + Total DFT energy = -156.355528080872 + One electron energy = -446.829779755728 + Coulomb energy = 194.694068158941 + Exchange-Corr. energy = -24.608817560636 + Nuclear repulsion energy = 120.389001076550 + + Numeric. integr. density = 31.999964596953 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009589D+01 + MO Center= 5.6D-02, 1.5D+00, 4.0D-03, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985265 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.121589D-01 + MO Center= 7.1D-02, 4.9D-02, 3.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340443 2 C s 30 0.254372 6 C s + 6 0.215557 1 C s 45 0.184697 10 C s + 11 0.168651 2 C s 10 -0.162915 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.927092D-01 + MO Center= -5.0D-01, -5.3D-01, 7.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.539269 1 C s 30 -0.354567 6 C s + 1 -0.176154 1 C s 2 0.166523 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.772164D-01 + MO Center= 3.3D-01, 4.2D-01, 1.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.414035 10 C s 30 0.390529 6 C s + 13 -0.197940 2 C py 41 -0.171152 10 C s + 40 0.163602 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.162500D-01 + MO Center= 7.8D-02, 3.8D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476704 2 C s 45 -0.276452 10 C s + 30 -0.214453 6 C s 43 -0.201124 10 C py + 6 -0.187288 1 C s 27 -0.156463 6 C px + 3 0.150363 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.551630D-01 + MO Center= 1.8D-01, 4.8D-02, 5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.222042 10 C px 12 0.166628 2 C px + 34 -0.155669 7 H s 29 -0.153468 6 C pz + 28 0.150409 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.449122D-01 + MO Center= 4.4D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.228442 10 C py 13 0.221679 2 C py + 27 0.190106 6 C px 3 -0.180953 1 C px + 17 0.154267 2 C py 45 -0.150979 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.392641D-01 + MO Center= 3.7D-02, -2.7D-01, -2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.230032 6 C pz 42 0.167490 10 C px + 38 -0.164934 9 H s 5 0.163781 1 C pz + 33 0.161775 6 C pz + + Vector 12 Occ=2.000000D+00 E=-3.907222D-01 + MO Center= -5.8D-01, -8.2D-01, -8.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.318786 1 C pz 9 0.254056 1 C pz + 19 -0.214064 3 H s 29 -0.203022 6 C pz + 20 -0.200464 3 H s 33 -0.167299 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.723286D-01 + MO Center= -5.9D-01, 1.9D-02, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.287272 1 C py 8 0.226573 1 C py + 42 0.196942 10 C px 21 0.176982 4 H s + 23 -0.167330 5 H s 24 -0.165294 5 H s + 22 0.162265 4 H s 51 0.155811 12 H s + 52 0.155116 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.548032D-01 + MO Center= 6.4D-01, -3.5D-01, 6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.247905 6 C py 13 -0.212029 2 C py + 37 0.207394 8 H s 32 0.201965 6 C py + 36 0.198902 8 H s 3 0.193404 1 C px + 43 0.181087 10 C py 35 -0.150108 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.289466D-01 + MO Center= 1.4D-01, 2.0D-01, 3.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.280789 2 C px 16 0.201506 2 C px + 27 -0.199592 6 C px 28 0.198336 6 C py + 3 -0.194799 1 C px 50 0.172760 11 H s + 42 -0.166661 10 C px 7 -0.162827 1 C px + 32 0.153603 6 C py 31 -0.152396 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.370183D-01 + MO Center= 3.6D-02, 6.7D-01, 1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.373944 10 C pz 44 0.346702 10 C pz + 18 0.318806 2 C pz 14 0.305586 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.628594D-02 + MO Center= -5.1D-02, 5.6D-01, 1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.633211 2 C pz 48 -0.627594 10 C pz + 20 0.409970 3 H s 14 0.374856 2 C pz + 39 0.328106 9 H s 44 -0.327549 10 C pz + 6 -0.159392 1 C s 24 -0.151570 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.144244D-01 + MO Center= 1.4D-01, -5.2D-01, -4.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.226229 6 C s 6 1.169109 1 C s + 39 -0.739679 9 H s 24 -0.702224 5 H s + 35 -0.689047 7 H s 20 -0.588324 3 H s + 45 0.572164 10 C s 37 -0.552496 8 H s + 22 -0.537812 4 H s 52 -0.507007 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.522823D-01 + MO Center= 4.0D-01, -8.1D-02, 4.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.906355 8 H s 22 0.845329 4 H s + 32 -0.691656 6 C py 39 -0.667805 9 H s + 35 -0.656446 7 H s 52 0.643153 12 H s + 8 -0.583835 1 C py 45 -0.505092 10 C s + 31 -0.470682 6 C px 47 -0.450052 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.697659D-01 + MO Center= -3.0D-01, 7.3D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.058425 11 H s 52 -0.867679 12 H s + 22 0.836428 4 H s 46 0.837465 10 C px + 7 0.723784 1 C px 37 -0.472350 8 H s + 31 0.445800 6 C px 35 0.406518 7 H s + 24 -0.346676 5 H s 16 0.318080 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.812258D-01 + MO Center= -6.8D-02, -9.7D-01, -2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.543204 1 C s 30 -1.405284 6 C s + 24 -1.241037 5 H s 39 1.073536 9 H s + 37 0.709469 8 H s 20 -0.563194 3 H s + 33 0.510927 6 C pz 8 -0.464292 1 C py + 22 -0.285442 4 H s 16 0.259492 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.831516D-01 + MO Center= -2.5D-01, -2.5D-01, -1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.106036 1 C s 20 -1.044286 3 H s + 35 0.935828 7 H s 45 -0.907500 10 C s + 33 -0.697087 6 C pz 52 0.698513 12 H s + 22 -0.652666 4 H s 9 -0.621331 1 C pz + 50 0.535779 11 H s 39 -0.527091 9 H s + + Vector 23 Occ=0.000000D+00 E= 2.019807D-01 + MO Center= 2.8D-01, 4.8D-01, 1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.536545 10 C s 30 -1.077621 6 C s + 50 -0.955908 11 H s 52 -0.844847 12 H s + 37 0.821284 8 H s 35 0.666574 7 H s + 9 -0.574553 1 C pz 33 -0.555701 6 C pz + 24 0.538011 5 H s 20 -0.510431 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.100233D-01 + MO Center= -2.7D-01, -9.9D-01, -1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.178109 3 H s 9 1.013351 1 C pz + 35 0.900603 7 H s 39 -0.888505 9 H s + 33 -0.835309 6 C pz 24 -0.759014 5 H s + 22 -0.519279 4 H s 30 -0.507829 6 C s + 15 0.427536 2 C s 37 0.414728 8 H s + + Vector 25 Occ=0.000000D+00 E= 2.350123D-01 + MO Center= -1.3D-01, 2.0D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.043839 4 H s 50 -0.917646 11 H s + 37 -0.899610 8 H s 32 0.892552 6 C py + 8 -0.828257 1 C py 24 -0.727772 5 H s + 35 0.709834 7 H s 30 0.677615 6 C s + 46 -0.643208 10 C px 52 0.625585 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.598472D-01 + MO Center= -1.5D-01, -3.3D-01, 2.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.859638 2 C s 6 -1.144143 1 C s + 31 1.104770 6 C px 30 -1.047625 6 C s + 7 -0.963432 1 C px 45 -0.727951 10 C s + 17 -0.701890 2 C py 8 -0.663260 1 C py + 37 -0.398994 8 H s 39 0.389436 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.428957D-01 + MO Center= 1.7D-01, 2.5D-01, 1.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.324502 2 C px 46 -1.484618 10 C px + 30 -1.271276 6 C s 52 1.192705 12 H s + 6 1.093121 1 C s 50 -1.073020 11 H s + 31 1.014814 6 C px 8 0.908465 1 C py + 32 -0.906838 6 C py 7 0.899627 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.231282D-01 + MO Center= 5.8D-02, 1.2D+00, 8.2D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086960 2 C py 45 -2.964588 10 C s + 47 2.794128 10 C py 15 2.323531 2 C s + 7 0.853158 1 C px 31 -0.851275 6 C px + 37 0.617410 8 H s 22 0.538427 4 H s + 6 0.509490 1 C s 30 0.383817 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.513353D-01 + MO Center= -5.1D-02, -5.6D-01, 5.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.656518 6 C px 8 0.563158 1 C py + 27 -0.467831 6 C px 7 -0.431137 1 C px + 3 0.411154 1 C px 21 -0.362494 4 H s + 36 -0.346743 8 H s 43 0.336915 10 C py + 15 0.327334 2 C s 4 -0.321904 1 C py + + + center of mass + -------------- + x = -0.01304757 y = 0.07757593 z = 0.09491143 + + moments of inertia (a.u.) + ------------------ + 196.580754428387 -8.822548123606 15.417825341164 + -8.822548123606 211.211787540120 3.537800057140 + 15.417825341164 3.537800057140 380.741655502568 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.039465 0.251771 0.251771 -0.543006 + 1 0 1 0 -0.192106 -0.689266 -0.689266 1.186425 + 1 0 0 1 -0.071084 -1.335498 -1.335498 2.599913 + + 2 2 0 0 -18.938172 -74.175987 -74.175987 129.413802 + 2 1 1 0 0.263122 -2.847283 -2.847283 5.957688 + 2 1 0 1 0.010857 4.857351 4.857351 -9.703845 + 2 0 2 0 -19.597151 -68.538592 -68.538592 117.480032 + 2 0 1 1 -0.334004 1.036403 1.036403 -2.406810 + 2 0 0 2 -20.716289 -16.816493 -16.816493 12.916697 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.431891 -1.266856 0.283133 0.001859 -0.002835 -0.003418 + 2 C -0.022784 0.279789 0.277235 0.002383 -0.004044 -0.003295 + 3 H -2.783967 -2.152383 -1.575519 -0.003669 -0.003426 -0.002248 + 4 H -4.029368 -0.049486 0.723734 0.005707 0.000356 -0.001410 + 5 H -2.325924 -2.812125 1.658784 0.000845 -0.001269 -0.001938 + 6 C 2.318243 -1.252102 -0.114169 0.001835 -0.003057 0.004290 + 7 H 2.436890 -2.852381 1.218275 0.002413 0.003623 0.016515 + 8 H 4.060649 -0.154934 0.065851 0.001776 -0.002415 0.001440 + 9 H 1.899951 -1.560052 -2.135479 -0.023721 0.029290 -0.001593 + 10 C 0.105485 2.768880 0.007472 0.002975 -0.004758 -0.010429 + 11 H -1.555152 3.930018 0.169177 0.004192 -0.007253 0.004261 + 12 H 1.939592 3.659499 -0.246934 0.003405 -0.004213 -0.002177 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 3 energy= -156.355528 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 522.1 + Time prior to 1st pass: 522.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 172156 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.946D+05 #integrals = 8.829D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 917934 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3072005383 -2.77D+02 1.28D-03 2.92D-03 523.4 + d= 0,ls=0.0,diis 2 -156.3077569179 -5.56D-04 6.08D-04 4.44D-04 523.7 + d= 0,ls=0.0,diis 3 -156.3077697750 -1.29D-05 2.96D-04 3.64D-04 524.0 + d= 0,ls=0.0,diis 4 -156.3078155515 -4.58D-05 6.95D-05 1.69D-05 524.3 + d= 0,ls=0.0,diis 5 -156.3078175854 -2.03D-06 2.33D-05 1.59D-06 524.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3078178049 -2.19D-07 4.53D-06 3.19D-08 524.9 + d= 0,ls=0.0,diis 7 -156.3078178097 -4.80D-09 1.85D-06 2.56D-09 525.2 + + + Total DFT energy = -156.307817809683 + One electron energy = -447.307423233580 + Coulomb energy = 194.895143709839 + Exchange-Corr. energy = -24.577819480852 + Nuclear repulsion energy = 120.682281194909 + + Numeric. integr. density = 32.000030871267 + + Total iterative time = 3.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009096D+01 + MO Center= 4.8D-02, 1.5D+00, -5.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985434 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.243890D-01 + MO Center= 1.1D-01, 4.8D-02, -2.0D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.374245 2 C s 30 0.247577 6 C s + 6 0.191036 1 C s 10 -0.165589 2 C s + 11 0.164229 2 C s 45 0.160769 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.967633D-01 + MO Center= -6.8D-01, -4.9D-01, 9.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562440 1 C s 30 -0.286626 6 C s + 1 -0.183844 1 C s 2 0.173867 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.731140D-01 + MO Center= 3.7D-01, 4.8D-01, 1.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.419189 10 C s 30 0.402234 6 C s + 13 -0.200227 2 C py 41 -0.170152 10 C s + 40 0.163860 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.189030D-01 + MO Center= 2.9D-01, 1.9D-01, 7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.472012 2 C s 45 -0.271740 10 C s + 30 -0.264904 6 C s 6 -0.181594 1 C s + 43 -0.175369 10 C py 27 -0.171888 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.684211D-01 + MO Center= 2.0D-01, -1.8D-01, -8.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.179811 6 C pz 42 -0.170059 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.454965D-01 + MO Center= -5.0D-02, 2.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.229864 10 C py 13 0.223671 2 C py + 3 -0.185440 1 C px 27 0.182038 6 C px + 45 -0.177517 10 C s 17 0.170920 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.318993D-01 + MO Center= -2.8D-01, 9.9D-02, 1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.212329 10 C px 5 0.191144 1 C pz + 23 0.153311 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.930448D-01 + MO Center= -6.8D-01, -5.2D-01, -9.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.288213 1 C pz 9 0.231301 1 C pz + 19 -0.207483 3 H s 20 -0.194359 3 H s + 29 -0.165984 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.737463D-01 + MO Center= -3.9D-01, 1.1D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.267649 1 C py 42 0.223422 10 C px + 8 0.211620 1 C py 23 -0.182941 5 H s + 24 -0.179552 5 H s 51 0.171080 12 H s + 52 0.167588 12 H s 46 0.160541 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.520816D-01 + MO Center= 4.4D-01, -3.2D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.242673 1 C px 37 0.214533 8 H s + 36 0.195059 8 H s 27 0.192608 6 C px + 28 0.191815 6 C py 7 0.188027 1 C px + 13 -0.168482 2 C py 12 -0.167511 2 C px + 32 0.156211 6 C py 31 0.153196 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.224501D-01 + MO Center= 2.9D-01, -1.1D-03, -2.7D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.244692 2 C px 28 0.223454 6 C py + 16 0.190447 2 C px 32 0.175338 6 C py + 27 -0.160051 6 C px 39 -0.159233 9 H s + + Vector 16 Occ=2.000000D+00 E=-2.202792D-01 + MO Center= 1.7D-01, 6.2D-01, -7.8D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.378315 10 C pz 44 0.341262 10 C pz + 18 0.308061 2 C pz 14 0.269304 2 C pz + 33 -0.192960 6 C pz 29 -0.179916 6 C pz + 39 0.169953 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.299194D-02 + MO Center= -8.2D-02, 5.4D-01, -4.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.676082 2 C pz 48 -0.598064 10 C pz + 20 0.447722 3 H s 14 0.380126 2 C pz + 39 0.362872 9 H s 44 -0.305316 10 C pz + 6 -0.191452 1 C s 9 0.163719 1 C pz + 45 0.160942 10 C s + + Vector 18 Occ=0.000000D+00 E= 8.885734D-02 + MO Center= 6.6D-01, -7.0D-01, -3.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.174373 6 C s 39 -1.055607 9 H s + 35 -0.690835 7 H s 6 0.650484 1 C s + 24 -0.480609 5 H s 33 -0.405263 6 C pz + 20 -0.394998 3 H s 32 -0.343910 6 C py + 45 0.332978 10 C s 15 0.330876 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.395116D-01 + MO Center= 3.3D-02, 2.5D-01, 6.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.189693 1 C s 22 -0.984318 4 H s + 37 -0.887750 8 H s 52 -0.725116 12 H s + 45 0.620564 10 C s 39 0.528037 9 H s + 31 0.518840 6 C px 47 0.494635 10 C py + 50 -0.442463 11 H s 33 0.367189 6 C pz + + Vector 20 Occ=0.000000D+00 E= 1.654591D-01 + MO Center= 4.7D-01, -3.5D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.976896 7 H s 37 -0.765796 8 H s + 39 -0.728911 9 H s 24 0.725048 5 H s + 33 -0.722592 6 C pz 50 0.710559 11 H s + 32 0.641670 6 C py 46 0.478044 10 C px + 8 0.444758 1 C py 52 -0.417064 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.695934D-01 + MO Center= -6.8D-01, 1.6D-02, 2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.037718 5 H s 22 -0.942352 4 H s + 52 0.816990 12 H s 7 -0.728898 1 C px + 50 -0.673537 11 H s 46 -0.652312 10 C px + 8 0.577889 1 C py 30 0.454728 6 C s + 39 -0.419200 9 H s 31 -0.300937 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.791538D-01 + MO Center= -4.6D-01, -5.3D-01, -1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.725925 1 C s 20 -1.185072 3 H s + 30 -0.790525 6 C s 24 -0.739266 5 H s + 35 0.742565 7 H s 45 -0.662776 10 C s + 52 0.567115 12 H s 37 0.488670 8 H s + 50 0.455493 11 H s 22 -0.430770 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.006249D-01 + MO Center= 8.9D-01, 5.3D-01, 1.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.480455 6 C s 45 -1.447695 10 C s + 37 -1.063566 8 H s 50 0.950567 11 H s + 52 0.874699 12 H s 35 -0.825484 7 H s + 33 0.585114 6 C pz 17 0.429409 2 C py + 15 -0.412766 2 C s 47 -0.392101 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.094909D-01 + MO Center= -1.0D+00, -5.6D-01, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.323696 3 H s 9 1.187646 1 C pz + 22 -0.854926 4 H s 45 -0.770195 10 C s + 24 -0.747072 5 H s 39 -0.528968 9 H s + 15 0.507584 2 C s 35 0.460774 7 H s + 50 0.440601 11 H s 18 -0.401323 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.368633D-01 + MO Center= -1.7D-01, 2.3D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.036718 11 H s 22 -0.932105 4 H s + 32 -0.883304 6 C py 24 0.812914 5 H s + 8 0.787750 1 C py 35 -0.774259 7 H s + 37 0.755302 8 H s 46 0.696203 10 C px + 30 -0.647938 6 C s 52 -0.623773 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.565686D-01 + MO Center= -2.7D-01, -3.4D-01, 9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.821263 2 C s 6 -1.227075 1 C s + 31 1.061164 6 C px 7 -0.974052 1 C px + 30 -0.881030 6 C s 8 -0.724065 1 C py + 17 -0.706041 2 C py 45 -0.686838 10 C s + 37 -0.429468 8 H s 47 0.377611 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.400438D-01 + MO Center= 2.4D-01, 2.9D-01, -7.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.276613 2 C px 46 -1.458524 10 C px + 30 -1.360244 6 C s 52 1.198062 12 H s + 31 1.092176 6 C px 6 1.038241 1 C s + 50 -1.042805 11 H s 32 -0.904970 6 C py + 8 0.878396 1 C py 7 0.819192 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.105323D-01 + MO Center= 5.7D-02, 1.2D+00, -3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.010148 2 C py 45 -2.933473 10 C s + 47 2.678985 10 C py 15 2.272974 2 C s + 7 0.825755 1 C px 31 -0.813785 6 C px + 37 0.595046 8 H s 6 0.517000 1 C s + 22 0.463509 4 H s 48 -0.446360 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.492878D-01 + MO Center= -7.7D-02, -5.8D-01, 4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.681050 6 C px 8 0.603705 1 C py + 27 -0.465040 6 C px 3 0.415995 1 C px + 7 -0.413187 1 C px 21 -0.355757 4 H s + 43 0.333410 10 C py 36 -0.321631 8 H s + 4 -0.319147 1 C py 15 0.316898 2 C s + + + center of mass + -------------- + x = -0.02174243 y = 0.09774847 z = 0.08722675 + + moments of inertia (a.u.) + ------------------ + 195.034104486058 -11.854772826899 13.141979513686 + -11.854772826899 209.913188677336 9.729528944467 + 13.141979513686 9.729528944467 377.190412266157 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.094990 0.432222 0.432222 -0.959434 + 1 0 1 0 -0.199637 -1.134971 -1.134971 2.070305 + 1 0 0 1 -0.021103 -1.214760 -1.214760 2.408416 + + 2 2 0 0 -19.103679 -73.482448 -73.482448 127.861217 + 2 1 1 0 0.474944 -3.944997 -3.944997 8.364938 + 2 1 0 1 0.275297 4.137583 4.137583 -7.999870 + 2 0 2 0 -20.014021 -67.972689 -67.972689 115.931357 + 2 0 1 1 -0.631638 2.896081 2.896081 -6.423801 + 2 0 0 2 -20.814290 -16.960074 -16.960074 13.105857 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.424407 -1.287547 0.284295 0.002797 -0.004587 -0.005275 + 2 C -0.032439 0.292375 0.297970 0.009701 -0.014142 -0.021099 + 3 H -2.873969 -2.023753 -1.616834 -0.004257 -0.003448 -0.002369 + 4 H -3.980237 -0.096262 0.894625 0.008026 0.000729 -0.001527 + 5 H -2.265214 -2.934477 1.532235 0.000087 -0.002429 -0.001858 + 6 C 2.324063 -1.208097 -0.070274 0.008352 -0.009711 0.019343 + 7 H 2.412939 -2.904416 1.206796 0.005218 -0.002571 0.033497 + 8 H 4.067610 -0.123871 0.223389 0.005447 -0.001584 0.003629 + 9 H 1.540504 -0.837861 -2.142849 -0.052264 0.058290 -0.010869 + 10 C 0.090453 2.773317 -0.098270 0.004254 -0.005122 -0.020048 + 11 H -1.547169 3.927980 0.165016 0.007976 -0.010478 0.008368 + 12 H 1.940084 3.642672 -0.336282 0.004663 -0.004946 -0.001792 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.307818 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 525.9 + Time prior to 1st pass: 525.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.947D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2199165589 -2.76D+02 1.16D-03 1.28D-03 526.9 + d= 0,ls=0.0,diis 2 -156.2202332047 -3.17D-04 4.66D-04 6.15D-05 527.2 + d= 0,ls=0.0,diis 3 -156.2202064202 2.68D-05 3.09D-04 2.58D-04 527.5 + d= 0,ls=0.0,diis 4 -156.2202452038 -3.88D-05 5.32D-05 6.25D-06 527.8 + d= 0,ls=0.0,diis 5 -156.2202461498 -9.46D-07 1.54D-05 3.43D-07 528.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2202461983 -4.85D-08 4.54D-06 4.54D-08 528.4 + d= 0,ls=0.0,diis 7 -156.2202462055 -7.13D-09 2.39D-06 1.81D-09 528.7 + + + Total DFT energy = -156.220246205454 + One electron energy = -446.104945016905 + Coulomb energy = 194.222024542138 + Exchange-Corr. energy = -24.522376925659 + Nuclear repulsion energy = 120.185051194972 + + Numeric. integr. density = 31.999998458911 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008887D+01 + MO Center= 4.4D-02, 1.5D+00, -1.3D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985559 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.385207D-01 + MO Center= 1.0D-01, 5.5D-02, -5.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450785 2 C s 6 0.181708 1 C s + 30 0.177940 6 C s 10 -0.174466 2 C s + 11 0.165084 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.019949D-01 + MO Center= -7.8D-01, -4.5D-01, 9.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.568106 1 C s 30 -0.202631 6 C s + 1 -0.187247 1 C s 2 0.177816 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.652987D-01 + MO Center= 4.4D-01, 4.2D-01, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.405030 10 C s 30 0.401532 6 C s + 13 -0.200389 2 C py 41 -0.161337 10 C s + 40 0.157183 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.319902D-01 + MO Center= 4.6D-01, 1.1D-01, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463257 2 C s 30 -0.329020 6 C s + 45 -0.293838 10 C s 6 -0.165996 1 C s + 27 -0.155347 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.749357D-01 + MO Center= -1.1D-01, -1.1D-01, -1.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.175189 2 C px 42 0.170796 10 C px + 15 -0.158539 2 C s 3 -0.154342 1 C px + 16 0.152269 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.481479D-01 + MO Center= -5.9D-02, 1.6D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.206299 2 C py 43 -0.203507 10 C py + 45 -0.193834 10 C s 27 0.190936 6 C px + 4 0.183919 1 C py 17 0.172568 2 C py + 3 -0.152612 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.311748D-01 + MO Center= -6.4D-01, -2.5D-01, 3.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.286246 1 C pz 9 0.223506 1 C pz + 19 -0.157563 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.828511D-01 + MO Center= -4.9D-01, 5.5D-02, 4.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.237080 10 C py 13 0.222763 2 C py + 4 -0.190389 1 C py 21 -0.169130 4 H s + 22 -0.167525 4 H s 8 -0.153204 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.750698D-01 + MO Center= 5.9D-02, 1.3D-01, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.238576 10 C px 4 0.192545 1 C py + 46 0.171707 10 C px 28 -0.167077 6 C py + 8 0.155018 1 C py 51 0.151912 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.580155D-01 + MO Center= 2.1D-01, -6.7D-02, 9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.216281 1 C px 7 0.168573 1 C px + 37 0.166820 8 H s 12 -0.160242 2 C px + 28 0.160614 6 C py 13 -0.155195 2 C py + 36 0.151179 8 H s 52 0.150832 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.397361D-01 + MO Center= 8.7D-02, -8.0D-02, -7.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.227431 2 C px 39 -0.197727 9 H s + 14 0.181819 2 C pz 27 -0.178250 6 C px + 16 0.169361 2 C px 28 0.165280 6 C py + 18 0.159292 2 C pz 5 -0.156500 1 C pz + 20 0.151666 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.703961D-01 + MO Center= 5.5D-01, 4.2D-01, -1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.434061 10 C pz 33 -0.389933 6 C pz + 44 0.338929 10 C pz 29 -0.281481 6 C pz + 18 0.181814 2 C pz 39 0.176749 9 H s + 30 0.157094 6 C s + + Vector 17 Occ=0.000000D+00 E=-3.736278D-03 + MO Center= 6.8D-01, -4.6D-02, -4.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.778888 9 H s 30 -0.605007 6 C s + 33 0.487169 6 C pz 48 0.365727 10 C pz + 45 -0.294027 10 C s 29 0.285540 6 C pz + 35 0.249633 7 H s 44 0.231623 10 C pz + 38 0.228138 9 H s 6 -0.151925 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.465868D-02 + MO Center= -8.7D-03, 1.7D-01, -4.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.864652 9 H s 18 0.781864 2 C pz + 20 0.522789 3 H s 48 -0.395440 10 C pz + 14 0.390602 2 C pz 15 -0.356484 2 C s + 6 -0.234255 1 C s 9 0.191630 1 C pz + 44 -0.180671 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.281115D-01 + MO Center= -3.2D-01, -1.5D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.406774 1 C s 24 -0.860464 5 H s + 22 -0.848624 4 H s 37 -0.671633 8 H s + 52 -0.654822 12 H s 45 0.600561 10 C s + 30 0.585227 6 C s 47 0.482412 10 C py + 35 -0.476770 7 H s 31 0.471828 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.606780D-01 + MO Center= -2.3D-01, -8.1D-01, 4.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.016708 5 H s 35 0.972185 7 H s + 22 -0.920887 4 H s 8 0.901916 1 C py + 32 0.737350 6 C py 37 -0.698055 8 H s + 33 -0.380478 6 C pz 6 0.286715 1 C s + 4 0.247580 1 C py 9 -0.247424 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.654030D-01 + MO Center= -2.5D-01, 4.2D-01, 2.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.945360 11 H s 52 -0.832089 12 H s + 7 0.814286 1 C px 46 0.751241 10 C px + 22 0.723324 4 H s 35 0.572933 7 H s + 24 -0.538845 5 H s 37 -0.455419 8 H s + 6 0.439197 1 C s 15 -0.426693 2 C s + + Vector 22 Occ=0.000000D+00 E= 1.774418D-01 + MO Center= -3.1D-01, -3.6D-01, -1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.752927 1 C s 20 -1.164871 3 H s + 30 -0.832196 6 C s 37 0.684438 8 H s + 52 0.664183 12 H s 24 -0.659232 5 H s + 45 -0.661556 10 C s 35 0.588385 7 H s + 22 -0.515265 4 H s 15 -0.439242 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.010690D-01 + MO Center= 5.7D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.703670 6 C s 37 -0.975212 8 H s + 45 -0.962863 10 C s 35 -0.927085 7 H s + 20 -0.741897 3 H s 15 -0.688041 2 C s + 50 0.680220 11 H s 9 -0.640450 1 C pz + 52 0.616662 12 H s 24 0.398782 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.067366D-01 + MO Center= -8.2D-01, 2.9D-01, -1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.473152 10 C s 20 -1.130537 3 H s + 9 -1.034272 1 C pz 50 -0.874811 11 H s + 22 0.787898 4 H s 52 -0.752178 12 H s + 24 0.621641 5 H s 15 -0.455424 2 C s + 18 0.413167 2 C pz 39 0.358843 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.435005D-01 + MO Center= -3.5D-01, -1.4D-01, 1.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.727896 2 C s 6 -1.091413 1 C s + 7 -1.007079 1 C px 31 0.861488 6 C px + 45 -0.837956 10 C s 30 -0.811908 6 C s + 50 0.692165 11 H s 17 -0.509925 2 C py + 8 -0.471935 1 C py 46 0.471162 10 C px + + Vector 26 Occ=0.000000D+00 E= 2.458397D-01 + MO Center= 2.8D-01, 2.1D-01, 2.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.002509 8 H s 35 -0.959519 7 H s + 50 0.920323 11 H s 32 -0.887389 6 C py + 52 -0.856632 12 H s 8 0.798285 1 C py + 22 -0.781513 4 H s 46 0.764761 10 C px + 24 0.725944 5 H s 15 -0.409632 2 C s + + Vector 27 Occ=0.000000D+00 E= 3.492285D-01 + MO Center= 3.5D-01, 1.6D-01, 6.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.332067 2 C px 30 -1.387011 6 C s + 46 -1.321983 10 C px 32 -1.205911 6 C py + 15 1.192754 2 C s 31 1.049605 6 C px + 52 1.006435 12 H s 50 -0.980633 11 H s + 6 0.946325 1 C s 7 0.856935 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.032958D-01 + MO Center= 1.5D-01, 9.4D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.830098 2 C py 45 -2.402891 10 C s + 47 2.375623 10 C py 15 1.513818 2 C s + 31 -1.206459 6 C px 37 0.763718 8 H s + 30 0.716742 6 C s 7 0.703002 1 C px + 52 -0.512932 12 H s 22 0.497251 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.469089D-01 + MO Center= -2.2D-01, -3.9D-01, 5.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.565108 1 C py 31 0.500721 6 C px + 7 -0.462162 1 C px 27 -0.428170 6 C px + 43 0.402895 10 C py 47 -0.397872 10 C py + 3 0.395127 1 C px 21 -0.378395 4 H s + 4 -0.346817 1 C py 23 0.299771 5 H s + + + center of mass + -------------- + x = -0.00653662 y = 0.08991840 z = 0.07131702 + + moments of inertia (a.u.) + ------------------ + 196.384976908655 -11.097006257074 5.874791442406 + -11.097006257074 213.569024728293 20.181482357472 + 5.874791442406 20.181482357472 380.655870631213 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.256221 0.261039 0.261039 -0.778298 + 1 0 1 0 -0.239835 -1.209877 -1.209877 2.179918 + 1 0 0 1 -0.016568 -1.017494 -1.017494 2.018420 + + 2 2 0 0 -19.439655 -74.143123 -74.143123 128.846590 + 2 1 1 0 0.837406 -3.839464 -3.839464 8.516334 + 2 1 0 1 0.155937 1.950356 1.950356 -3.744775 + 2 0 2 0 -20.705931 -68.325818 -68.325818 115.945705 + 2 0 1 1 -0.554530 6.032269 6.032269 -12.619068 + 2 0 0 2 -20.798134 -17.263478 -17.263478 13.728821 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429125 -1.288234 0.280624 0.001551 -0.002970 -0.001832 + 2 C 0.029180 0.222287 0.154397 0.010396 -0.019165 -0.007925 + 3 H -2.971481 -1.952306 -1.608566 -0.000574 -0.000298 -0.001481 + 4 H -3.936031 -0.079777 0.993505 0.003022 -0.000245 -0.001144 + 5 H -2.252468 -2.956558 1.494226 -0.001490 -0.002381 -0.001169 + 6 C 2.386101 -1.237477 0.142799 0.001988 -0.002659 0.023523 + 7 H 2.423872 -2.967530 1.300775 0.003230 0.001241 0.022568 + 8 H 4.096207 -0.107823 0.256279 0.000589 0.000058 -0.000006 + 9 H 1.043069 -0.192260 -2.210212 -0.035053 0.045579 -0.021431 + 10 C 0.084048 2.781177 -0.247904 0.004208 -0.005958 -0.021218 + 11 H -1.535948 3.908126 0.184601 0.009201 -0.007546 0.010543 + 12 H 1.933258 3.661533 -0.371683 0.002932 -0.005657 -0.000427 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.220246 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 529.4 + Time prior to 1st pass: 529.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.946D+05 #integrals = 8.834D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2190765627 -2.76D+02 1.09D-03 1.23D-03 530.7 + d= 0,ls=0.0,diis 2 -156.2193646067 -2.88D-04 4.57D-04 5.78D-05 531.0 + d= 0,ls=0.0,diis 3 -156.2193358449 2.88D-05 3.09D-04 2.62D-04 531.3 + d= 0,ls=0.0,diis 4 -156.2193755421 -3.97D-05 4.85D-05 5.10D-06 531.6 + d= 0,ls=0.0,diis 5 -156.2193763199 -7.78D-07 1.31D-05 2.65D-07 531.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2193763565 -3.66D-08 3.93D-06 3.45D-08 532.2 + d= 0,ls=0.0,diis 7 -156.2193763619 -5.42D-09 1.97D-06 1.30D-09 532.5 + + + Total DFT energy = -156.219376361909 + One electron energy = -446.072961847564 + Coulomb energy = 194.205402626426 + Exchange-Corr. energy = -24.522281575101 + Nuclear repulsion energy = 120.170464434330 + + Numeric. integr. density = 31.999995009191 + + Total iterative time = 3.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008914D+01 + MO Center= 1.3D+00, -6.5D-01, 2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985560 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.386723D-01 + MO Center= 8.2D-02, 9.3D-02, -6.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452008 2 C s 6 0.181797 1 C s + 45 0.176566 10 C s 10 -0.174592 2 C s + 11 0.165114 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.020611D-01 + MO Center= -8.2D-01, -3.8D-01, 8.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.568070 1 C s 45 -0.201064 10 C s + 1 -0.187294 1 C s 2 0.177884 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.651843D-01 + MO Center= 5.5D-01, 2.3D-01, 8.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.404719 6 C s 45 -0.401358 10 C s + 13 -0.175566 2 C py 26 0.161139 6 C s + 25 -0.157011 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.322432D-01 + MO Center= 2.9D-01, 4.0D-01, 3.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.462923 2 C s 45 -0.329752 10 C s + 30 -0.294640 6 C s 43 -0.179946 10 C py + 6 -0.165456 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.750261D-01 + MO Center= -1.8D-01, -9.7D-04, -3.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.186970 1 C px 15 0.159568 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.481529D-01 + MO Center= 5.8D-02, -5.1D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.218366 1 C py 27 0.202645 6 C px + 30 0.193496 6 C s 42 -0.162087 10 C px + 8 0.153878 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.312829D-01 + MO Center= -5.8D-01, -3.6D-01, 5.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.264527 1 C pz 9 0.207367 1 C pz + 28 0.175358 6 C py 19 -0.157684 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.826587D-01 + MO Center= -2.3D-01, -3.8D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.188264 1 C pz 28 -0.182691 6 C py + 23 0.169481 5 H s 24 0.167984 5 H s + 27 0.166748 6 C px 43 -0.159886 10 C py + 12 -0.157021 2 C px 9 0.154805 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.751470D-01 + MO Center= 9.8D-02, 8.4D-02, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.224617 10 C px 4 0.200944 1 C py + 28 -0.192910 6 C py 46 0.165339 10 C px + 8 0.161585 1 C py 36 -0.151198 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.582080D-01 + MO Center= 1.1D-02, 2.7D-01, 3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.228498 2 C px 3 0.225149 1 C px + 42 0.202488 10 C px 7 0.178067 1 C px + 27 0.173722 6 C px 52 0.164459 12 H s + 46 0.160725 10 C px 16 -0.152037 2 C px + 37 0.151301 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.401755D-01 + MO Center= -4.1D-02, 1.3D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.249104 2 C py 43 -0.205735 10 C py + 39 -0.197181 9 H s 17 0.188278 2 C py + 44 0.155985 10 C pz 29 0.154211 6 C pz + 20 0.152541 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.695647D-01 + MO Center= 6.4D-01, 2.7D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.410723 6 C pz 48 -0.409945 10 C pz + 29 0.313896 6 C pz 44 -0.309565 10 C pz + 18 0.196965 2 C pz 39 0.173816 9 H s + 32 0.160416 6 C py 45 0.155915 10 C s + + Vector 17 Occ=0.000000D+00 E=-4.939946D-03 + MO Center= 3.6D-01, 5.2D-01, -5.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.771870 9 H s 45 -0.597925 10 C s + 48 0.486916 10 C pz 33 0.361685 6 C pz + 30 -0.295324 6 C s 44 0.283714 10 C pz + 50 0.245093 11 H s 29 0.237238 6 C pz + 38 0.228229 9 H s 6 -0.150706 1 C s + + Vector 18 Occ=0.000000D+00 E= 3.500121D-02 + MO Center= 1.7D-01, -1.5D-01, -4.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.873613 9 H s 18 0.789009 2 C pz + 20 0.524331 3 H s 14 0.388763 2 C pz + 33 -0.372657 6 C pz 15 -0.365128 2 C s + 6 -0.235413 1 C s 9 0.198525 1 C pz + 29 -0.158576 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.280477D-01 + MO Center= -3.6D-01, -9.6D-02, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.406318 1 C s 22 -0.857391 4 H s + 24 -0.853498 5 H s 52 -0.669816 12 H s + 37 -0.653572 8 H s 30 0.600911 6 C s + 45 0.586153 10 C s 47 0.511573 10 C py + 50 -0.478360 11 H s 35 -0.464619 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.608747D-01 + MO Center= -9.1D-01, 3.3D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.034511 4 H s 50 0.956696 11 H s + 24 -0.927292 5 H s 46 0.743616 10 C px + 7 0.692939 1 C px 52 -0.694427 12 H s + 8 -0.675389 1 C py 47 -0.317551 10 C py + 6 0.266098 1 C s 15 -0.240357 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.653541D-01 + MO Center= 1.8D-01, -3.0D-01, 3.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.949963 7 H s 37 -0.826450 8 H s + 8 0.768820 1 C py 24 0.700527 5 H s + 32 0.663822 6 C py 50 0.589919 11 H s + 22 -0.531884 4 H s 6 0.470014 1 C s + 52 -0.463031 12 H s 15 -0.439572 2 C s + + Vector 22 Occ=0.000000D+00 E= 1.774119D-01 + MO Center= -4.6D-01, -9.0D-02, -1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.752915 1 C s 20 -1.166414 3 H s + 45 -0.824499 10 C s 52 0.680906 12 H s + 37 0.675751 8 H s 30 -0.665458 6 C s + 22 -0.643966 4 H s 50 0.587324 11 H s + 24 -0.530776 5 H s 15 -0.443371 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.013486D-01 + MO Center= 1.3D-01, 6.5D-01, 7.9D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.711349 10 C s 30 -0.978924 6 C s + 52 -0.979944 12 H s 50 -0.933440 11 H s + 20 -0.726572 3 H s 35 0.687126 7 H s + 15 -0.674620 2 C s 9 -0.643534 1 C pz + 37 0.627062 8 H s 17 -0.405260 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.065865D-01 + MO Center= -2.1D-01, -8.1D-01, 7.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.463451 6 C s 20 -1.140277 3 H s + 9 -1.057487 1 C pz 35 -0.865656 7 H s + 24 0.792175 5 H s 37 -0.743596 8 H s + 22 0.624212 4 H s 15 -0.469456 2 C s + 39 0.367154 9 H s 18 0.356001 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.432797D-01 + MO Center= -3.4D-01, -1.4D-01, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.718291 2 C s 6 -1.081447 1 C s + 7 -0.868618 1 C px 30 -0.835860 6 C s + 45 -0.820818 10 C s 47 0.787347 10 C py + 35 0.708520 7 H s 8 -0.699455 1 C py + 16 -0.594181 2 C px 31 0.576422 6 C px + + Vector 26 Occ=0.000000D+00 E= 2.460810D-01 + MO Center= 2.5D-01, 2.7D-01, 2.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.010864 12 H s 46 -0.972304 10 C px + 50 -0.968702 11 H s 35 0.908510 7 H s + 37 -0.853836 8 H s 24 -0.778483 5 H s + 32 0.733742 6 C py 22 0.719836 4 H s + 7 0.639389 1 C px 8 -0.512243 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.492973D-01 + MO Center= 2.8D-01, 2.8D-01, 4.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.740276 2 C py 16 1.563124 2 C px + 47 1.504810 10 C py 32 -1.420964 6 C py + 45 -1.385776 10 C s 15 1.200809 2 C s + 7 1.139996 1 C px 37 1.002294 8 H s + 35 -0.979247 7 H s 6 0.942517 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.030504D-01 + MO Center= 8.5D-01, -2.8D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.385212 6 C s 16 2.226802 2 C px + 31 2.216938 6 C px 17 -1.783355 2 C py + 15 1.489995 2 C s 32 -0.934634 6 C py + 47 -0.916192 10 C py 8 0.838464 1 C py + 46 -0.799917 10 C px 52 0.765819 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.468701D-01 + MO Center= -4.7D-01, 5.7D-02, -2.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.635904 1 C py 46 -0.486195 10 C px + 4 -0.483669 1 C py 31 0.411476 6 C px + 27 -0.390148 6 C px 23 0.380127 5 H s + 42 0.381658 10 C px 9 -0.303312 1 C pz + 21 -0.297378 4 H s 47 -0.292263 10 C py + + + center of mass + -------------- + x = 0.01322904 y = 0.05528929 z = 0.07685646 + + moments of inertia (a.u.) + ------------------ + 197.090763562590 -12.833050605791 -2.719037280081 + -12.833050605791 218.041563011016 34.910476857587 + -2.719037280081 34.910476857587 375.832916367023 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.333755 0.043684 0.043684 -0.421123 + 1 0 1 0 -0.110879 -0.829090 -0.829090 1.547302 + 1 0 0 1 -0.040544 -1.080280 -1.080280 2.120017 + + 2 2 0 0 -19.501658 -73.912983 -73.912983 128.324309 + 2 1 1 0 0.777846 -4.437403 -4.437403 9.652652 + 2 1 0 1 -0.416264 -0.755401 -0.755401 1.094538 + 2 0 2 0 -20.323817 -66.983367 -66.983367 113.642918 + 2 0 1 1 0.385444 10.684923 10.684923 -20.984401 + 2 0 0 2 -21.115056 -18.839210 -18.839210 16.563363 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.428890 -1.289523 0.281241 -0.001541 0.002146 -0.002524 + 2 C 0.131541 0.044217 0.179905 -0.009725 0.015762 -0.013131 + 3 H -3.010180 -1.886198 -1.618427 -0.000230 -0.000630 -0.001350 + 4 H -3.916492 -0.055235 1.022735 -0.002567 -0.000485 -0.001521 + 5 H -2.279783 -2.968274 1.463940 0.001386 0.002344 -0.001593 + 6 C 2.381976 -1.222872 0.418884 0.000085 0.001025 -0.022005 + 7 H 2.440932 -3.017707 1.345333 -0.003002 0.013780 0.007051 + 8 H 4.094847 -0.105375 0.253996 -0.003248 0.005069 -0.002267 + 9 H 0.641580 0.503965 -2.324706 0.023164 -0.054967 -0.004713 + 10 C 0.111251 2.726912 -0.515148 -0.004522 0.008512 0.021034 + 11 H -1.497951 3.858919 0.158434 -0.000080 0.007191 0.021078 + 12 H 1.930653 3.664808 -0.370588 0.000281 0.000253 -0.000060 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.219376 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 533.2 + Time prior to 1st pass: 533.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.946D+05 #integrals = 8.864D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3060698908 -2.77D+02 1.29D-03 2.86D-03 533.9 + d= 0,ls=0.0,diis 2 -156.3066170402 -5.47D-04 5.95D-04 4.16D-04 534.2 + d= 0,ls=0.0,diis 3 -156.3066270163 -9.98D-06 2.94D-04 3.58D-04 534.5 + d= 0,ls=0.0,diis 4 -156.3066721712 -4.52D-05 6.70D-05 1.58D-05 534.8 + d= 0,ls=0.0,diis 5 -156.3066740715 -1.90D-06 2.24D-05 1.45D-06 535.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3066742717 -2.00D-07 4.45D-06 3.03D-08 535.4 + d= 0,ls=0.0,diis 7 -156.3066742763 -4.57D-09 1.79D-06 2.42D-09 535.6 + + + Total DFT energy = -156.306674276304 + One electron energy = -447.271548376840 + Coulomb energy = 194.875390632458 + Exchange-Corr. energy = -24.576112162538 + Nuclear repulsion energy = 120.665595630617 + + Numeric. integr. density = 32.000030592844 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009093D+01 + MO Center= 1.2D+00, -6.2D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985436 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.245677D-01 + MO Center= 7.3D-02, 1.2D-01, -1.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.375080 2 C s 45 0.247076 10 C s + 6 0.190760 1 C s 10 -0.165684 2 C s + 11 0.164218 2 C s 30 0.160335 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.968250D-01 + MO Center= -8.0D-01, -2.7D-01, 6.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562696 1 C s 45 -0.285421 10 C s + 1 -0.183951 1 C s 2 0.173980 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.729799D-01 + MO Center= 5.7D-01, 1.3D-01, 7.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.419191 6 C s 45 -0.402204 10 C s + 26 0.170138 6 C s 25 -0.163858 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.190613D-01 + MO Center= 2.8D-01, 2.2D-01, 7.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471660 2 C s 30 -0.271607 6 C s + 45 -0.266238 10 C s 43 -0.188282 10 C py + 6 -0.181223 1 C s 27 -0.160133 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.685457D-01 + MO Center= -7.9D-02, 2.9D-01, -8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.168353 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.455630D-01 + MO Center= 1.5D-01, -8.8D-02, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.213597 1 C py 12 -0.194016 2 C px + 27 0.189330 6 C px 42 -0.189768 10 C px + 30 0.178077 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.316706D-01 + MO Center= -1.0D-01, -2.4D-01, 7.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227256 6 C py 21 0.154297 4 H s + 32 0.153775 6 C py 44 0.151726 10 C pz + 5 0.150147 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.928659D-01 + MO Center= -7.9D-01, -3.0D-01, -1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.309834 1 C pz 9 0.247951 1 C pz + 19 -0.206872 3 H s 20 -0.193852 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.737558D-01 + MO Center= -1.6D-01, -2.9D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.207727 6 C px 3 0.199554 1 C px + 4 -0.198893 1 C py 21 -0.181599 4 H s + 22 -0.178089 4 H s 36 0.171066 8 H s + 37 0.167465 8 H s 8 -0.162373 1 C py + 7 0.155047 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.522419D-01 + MO Center= -8.9D-02, 5.9D-01, -3.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.258092 10 C px 12 0.235483 2 C px + 52 -0.213809 12 H s 46 -0.207672 10 C px + 3 -0.199831 1 C px 51 -0.194339 12 H s + 7 -0.157232 1 C px 4 -0.153890 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.226030D-01 + MO Center= 1.2D-01, 2.9D-01, -5.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.293664 2 C py 17 0.219292 2 C py + 44 0.217680 10 C pz 43 -0.204760 10 C py + 48 0.182844 10 C pz 39 -0.160161 9 H s + 47 -0.150859 10 C py + + Vector 16 Occ=2.000000D+00 E=-2.196485D-01 + MO Center= 6.0D-01, -1.2D-01, 4.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.358873 6 C pz 18 0.325326 2 C pz + 29 0.321355 6 C pz 14 0.281449 2 C pz + 48 -0.206891 10 C pz 44 -0.197556 10 C pz + 39 0.171291 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.300421D-02 + MO Center= 3.9D-01, -2.9D-01, 9.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.655889 2 C pz 33 -0.573381 6 C pz + 20 0.446764 3 H s 14 0.370457 2 C pz + 39 0.362364 9 H s 29 -0.286058 6 C pz + 32 -0.202361 6 C py 6 -0.190626 1 C s + 9 0.173298 1 C pz 30 0.161825 6 C s + + Vector 18 Occ=0.000000D+00 E= 8.775928D-02 + MO Center= -2.2D-01, 8.5D-01, -6.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.167394 10 C s 39 1.062976 9 H s + 50 0.682093 11 H s 6 -0.637211 1 C s + 48 0.491736 10 C pz 22 0.471494 4 H s + 20 0.390539 3 H s 15 -0.327191 2 C s + 30 -0.326994 6 C s 7 0.319667 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.391996D-01 + MO Center= 1.9D-01, -4.3D-02, 1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.198447 1 C s 24 -0.986412 5 H s + 52 -0.884282 12 H s 37 -0.724301 8 H s + 30 0.623597 6 C s 39 0.524672 9 H s + 46 0.507469 10 C px 31 0.500935 6 C px + 35 -0.447458 7 H s 22 -0.371126 4 H s + + Vector 20 Occ=0.000000D+00 E= 1.651468D-01 + MO Center= -9.4D-02, 6.6D-01, -2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.989277 11 H s 46 0.802020 10 C px + 52 -0.770399 12 H s 22 0.713403 4 H s + 39 -0.711573 9 H s 35 0.706239 7 H s + 7 0.587459 1 C px 48 -0.567129 10 C pz + 37 -0.424579 8 H s 32 0.411169 6 C py + + Vector 21 Occ=0.000000D+00 E= 1.695998D-01 + MO Center= -4.2D-01, -4.7D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.054851 4 H s 8 0.960197 1 C py + 24 0.935107 5 H s 37 -0.803370 8 H s + 35 0.680228 7 H s 32 0.594950 6 C py + 45 -0.458820 10 C s 47 0.434410 10 C py + 39 0.416562 9 H s 6 0.306974 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.790404D-01 + MO Center= -6.9D-01, -1.1D-01, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.722314 1 C s 20 -1.185218 3 H s + 45 -0.786277 10 C s 50 0.746312 11 H s + 22 -0.726395 4 H s 30 -0.659443 6 C s + 37 0.581651 8 H s 52 0.491930 12 H s + 24 -0.447529 5 H s 35 0.434043 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.004933D-01 + MO Center= 8.7D-01, 5.7D-01, 1.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.479636 10 C s 30 1.457313 6 C s + 52 1.059973 12 H s 35 -0.955931 7 H s + 37 -0.881329 8 H s 50 0.818676 11 H s + 48 -0.546261 10 C pz 17 0.466216 2 C py + 15 0.407901 2 C s 31 0.294193 6 C px + + Vector 24 Occ=0.000000D+00 E= 2.093320D-01 + MO Center= -1.0D+00, -5.8D-01, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.325989 3 H s 9 1.219633 1 C pz + 24 -0.855748 5 H s 30 -0.760713 6 C s + 22 -0.747924 4 H s 39 -0.526246 9 H s + 15 0.509422 2 C s 50 0.465082 11 H s + 35 0.432997 7 H s 18 -0.400722 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.368154D-01 + MO Center= 5.1D-02, -1.5D-01, 3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.042322 7 H s 24 -0.927638 5 H s + 22 0.813221 4 H s 46 -0.769865 10 C px + 50 -0.768546 11 H s 52 0.753402 12 H s + 8 -0.747594 1 C py 45 -0.655043 10 C s + 37 -0.620538 8 H s 32 0.611827 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.562708D-01 + MO Center= -4.7D-01, 7.0D-04, 4.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.816490 2 C s 6 -1.229078 1 C s + 7 -1.096723 1 C px 47 0.951675 10 C py + 45 -0.873327 10 C s 16 -0.728059 2 C px + 30 -0.682772 6 C s 8 -0.511113 1 C py + 52 -0.436262 12 H s 46 0.433357 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.401009D-01 + MO Center= 3.4D-01, 1.1D-01, 2.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.824720 2 C py 32 -1.355922 6 C py + 45 -1.362451 10 C s 47 1.353107 10 C py + 16 1.291939 2 C px 37 1.197418 8 H s + 7 1.162413 1 C px 6 1.036908 1 C s + 35 -1.041461 7 H s 15 0.542698 2 C s + + Vector 28 Occ=0.000000D+00 E= 4.106124D-01 + MO Center= 1.0D+00, -4.7D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.928385 6 C s 16 -2.658726 2 C px + 31 -2.419592 6 C px 15 -2.267936 2 C s + 17 1.405842 2 C py 32 1.225569 6 C py + 8 -0.868407 1 C py 46 0.753052 10 C px + 52 -0.595847 12 H s 6 -0.515862 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.491269D-01 + MO Center= -5.6D-01, 2.6D-01, -9.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.609237 1 C py 47 -0.531609 10 C py + 4 -0.489430 1 C py 46 -0.450893 10 C px + 42 0.413872 10 C px 23 0.356850 5 H s + 27 -0.326833 6 C px 51 0.320763 12 H s + 15 -0.312945 2 C s 9 -0.309400 1 C pz + + + center of mass + -------------- + x = 0.00969524 y = 0.04266917 z = 0.09562237 + + moments of inertia (a.u.) + ------------------ + 194.755337419537 -15.071321112247 -7.269377564163 + -15.071321112247 222.116576239012 44.259149464595 + -7.269377564163 44.259149464595 365.477589499545 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.216587 0.224441 0.224441 -0.665468 + 1 0 1 0 0.009378 -0.767388 -0.767388 1.544154 + 1 0 0 1 -0.054149 -1.264630 -1.264630 2.475112 + + 2 2 0 0 -19.244628 -73.161347 -73.161347 127.078066 + 2 1 1 0 0.459207 -5.202680 -5.202680 10.864567 + 2 1 0 1 -0.298041 -2.067092 -2.067092 3.836143 + 2 0 2 0 -19.535570 -64.650181 -64.650181 109.764793 + 2 0 1 1 0.294592 13.534867 13.534867 -26.775143 + 2 0 0 2 -21.144423 -20.595458 -20.595458 20.046493 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.426578 -1.284995 0.283975 -0.001804 0.003173 -0.006527 + 2 C 0.139126 -0.006653 0.344617 -0.004160 0.010200 -0.025802 + 3 H -3.020197 -1.772764 -1.657175 -0.004781 -0.002546 -0.002509 + 4 H -3.910376 -0.068019 1.066400 -0.001733 0.000744 -0.002370 + 5 H -2.301914 -3.021416 1.371031 0.004879 0.006025 -0.002412 + 6 C 2.357164 -1.175577 0.558410 0.000885 0.001129 -0.021175 + 7 H 2.454766 -3.040834 1.331739 -0.005843 0.013579 0.004511 + 8 H 4.077715 -0.081368 0.281898 -0.001502 0.005831 -0.003624 + 9 H 0.342139 1.246997 -2.491405 0.024041 -0.075380 0.010794 + 10 C 0.134253 2.607642 -0.705508 -0.006748 0.017107 0.016050 + 11 H -1.438243 3.797699 0.086175 -0.004339 0.013852 0.030715 + 12 H 1.906851 3.641359 -0.402517 0.001105 0.006286 0.002348 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.306674 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 536.3 + Time prior to 1st pass: 536.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + Grid integrated density: 31.999962020468 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3551556943 -2.77D+02 8.37D-04 1.15D-03 537.0 + Grid integrated density: 31.999962021740 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3553662816 -2.11D-04 2.49D-04 5.27D-05 537.3 + Grid integrated density: 31.999962030896 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3553654032 8.78D-07 1.22D-04 6.79D-05 537.6 + Grid integrated density: 31.999962024636 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3553739309 -8.53D-06 2.53D-05 2.22D-06 537.9 + Grid integrated density: 31.999962022429 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3553741907 -2.60D-07 7.52D-06 2.04D-07 538.2 + Grid integrated density: 31.999962022652 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3553742189 -2.82D-08 1.44D-06 2.21D-09 538.5 + Grid integrated density: 31.999962022769 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3553742193 -3.71D-10 5.08D-07 1.97D-10 538.8 + + + Total DFT energy = -156.355374219275 + One electron energy = -446.730895316852 + Coulomb energy = 194.643281973948 + Exchange-Corr. energy = -24.606128544758 + Nuclear repulsion energy = 120.338367668387 + + Numeric. integr. density = 31.999962022769 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009605D+01 + MO Center= 1.2D+00, -6.0D-01, 3.5D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985268 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.119564D-01 + MO Center= 4.9D-02, 9.1D-02, 2.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340639 2 C s 45 0.254398 10 C s + 6 0.215237 1 C s 30 0.184887 6 C s + 11 0.168632 2 C s 10 -0.162910 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.925607D-01 + MO Center= -7.5D-01, -1.1D-01, 6.2D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540065 1 C s 45 -0.352741 10 C s + 1 -0.176430 1 C s 2 0.166805 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770147D-01 + MO Center= 5.0D-01, 1.3D-01, 5.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413815 6 C s 45 -0.392112 10 C s + 26 0.170957 6 C s 25 -0.163424 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.161305D-01 + MO Center= 3.3D-01, -5.5D-02, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476779 2 C s 30 -0.276638 6 C s + 45 -0.214780 10 C s 6 -0.186933 1 C s + 27 -0.183915 6 C px 43 -0.160808 10 C py + 3 0.150872 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.550814D-01 + MO Center= 1.0D-01, 1.9D-01, 2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.185670 6 C py 43 -0.177137 10 C py + 49 -0.155951 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.447176D-01 + MO Center= 2.1D-01, -2.8D-02, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.199216 2 C px 4 0.185749 1 C py + 42 -0.185229 10 C px 27 0.176156 6 C px + 28 -0.151458 6 C py 30 0.150980 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.390647D-01 + MO Center= -2.3D-01, 1.9D-01, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.230440 10 C pz 38 -0.164842 9 H s + 48 0.159038 10 C pz 4 0.153447 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.906126D-01 + MO Center= -1.0D+00, -7.7D-02, -2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.320487 1 C pz 9 0.255453 1 C pz + 19 -0.213769 3 H s 20 -0.200356 3 H s + 44 -0.171497 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.723115D-01 + MO Center= -3.4D-01, -4.2D-01, 2.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.215707 1 C py 27 0.211504 6 C px + 3 0.201185 1 C px 23 0.177755 5 H s + 8 -0.175792 1 C py 21 -0.165914 4 H s + 22 -0.163956 4 H s 24 0.163132 5 H s + 7 0.155059 1 C px 36 0.155630 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.547376D-01 + MO Center= -2.1D-03, 7.6D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.280989 10 C px 12 -0.239898 2 C px + 46 0.231767 10 C px 52 0.207508 12 H s + 51 0.198734 12 H s 3 0.185971 1 C px + 27 0.154840 6 C px 50 -0.150204 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.288421D-01 + MO Center= 2.1D-01, 7.7D-02, 5.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.291833 2 C py 43 -0.236406 10 C py + 17 0.205074 2 C py 44 0.179477 10 C pz + 47 -0.179779 10 C py 28 -0.173866 6 C py + 35 0.172927 7 H s 4 -0.156638 1 C py + 34 0.152547 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.369387D-01 + MO Center= 5.6D-01, -2.4D-01, 1.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.359857 6 C pz 29 0.331871 6 C pz + 18 0.319035 2 C pz 14 0.300955 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.618177D-02 + MO Center= 4.2D-01, -2.6D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.601590 2 C pz 33 -0.599759 6 C pz + 20 0.409072 3 H s 14 0.360372 2 C pz + 39 0.328774 9 H s 29 -0.309293 6 C pz + 32 -0.207349 6 C py 17 0.172623 2 C py + 6 -0.160766 1 C s 9 0.158786 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.141928D-01 + MO Center= -3.8D-01, 4.1D-01, -2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.226161 10 C s 6 1.165716 1 C s + 39 -0.741548 9 H s 22 -0.700908 4 H s + 50 -0.689460 11 H s 20 -0.586939 3 H s + 30 0.570617 6 C s 52 -0.550905 12 H s + 24 -0.535173 5 H s 37 -0.505533 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.520157D-01 + MO Center= 1.1D-01, 4.3D-01, -4.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.905139 12 H s 24 0.847688 5 H s + 46 -0.788967 10 C px 39 -0.671841 9 H s + 50 -0.647230 11 H s 37 0.641649 8 H s + 30 -0.506453 6 C s 8 0.476008 1 C py + 31 -0.460469 6 C px 22 -0.389460 4 H s + + Vector 20 Occ=0.000000D+00 E= 1.695004D-01 + MO Center= 4.2D-01, -5.1D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.061369 7 H s 37 -0.858428 8 H s + 24 0.827101 5 H s 32 0.761273 6 C py + 8 0.694140 1 C py 52 -0.478873 12 H s + 50 0.423314 11 H s 46 0.367213 10 C px + 22 -0.331966 4 H s 33 -0.315009 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.809301D-01 + MO Center= -9.0D-01, 4.2D-01, -2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.582538 1 C s 45 -1.404257 10 C s + 22 -1.233483 4 H s 39 1.048003 9 H s + 52 0.705659 12 H s 20 -0.605877 3 H s + 48 0.461704 10 C pz 7 -0.425467 1 C px + 24 -0.301136 5 H s 8 0.269101 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.830366D-01 + MO Center= -3.2D-01, -6.8D-02, -2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.044385 1 C s 20 -1.018812 3 H s + 50 0.924872 11 H s 30 -0.911495 6 C s + 37 0.718316 8 H s 24 -0.652395 5 H s + 39 -0.562168 9 H s 48 -0.557693 10 C pz + 9 -0.530577 1 C pz 35 0.516828 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.016202D-01 + MO Center= 4.8D-01, 6.9D-02, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.532112 6 C s 45 -1.068351 10 C s + 35 -0.956254 7 H s 37 -0.839405 8 H s + 52 0.811224 12 H s 50 0.655087 11 H s + 9 -0.565683 1 C pz 22 0.553430 4 H s + 20 -0.526960 3 H s 48 -0.521719 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.098219D-01 + MO Center= -9.7D-01, 2.7D-01, -3.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.170106 3 H s 9 1.019117 1 C pz + 50 0.912872 11 H s 39 -0.887315 9 H s + 48 -0.770706 10 C pz 22 -0.751867 4 H s + 45 -0.522938 10 C s 24 -0.517114 5 H s + 52 0.425422 12 H s 15 0.419945 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.346936D-01 + MO Center= 5.1D-02, -1.1D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.042880 5 H s 35 -0.920718 7 H s + 52 -0.895912 12 H s 46 0.809299 10 C px + 8 0.758348 1 C py 22 -0.727642 4 H s + 50 0.703505 11 H s 45 0.683335 10 C s + 37 0.620341 8 H s 32 -0.539923 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.594516D-01 + MO Center= -3.9D-01, 7.8D-02, -4.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.851784 2 C s 6 -1.140144 1 C s + 7 -1.049540 1 C px 45 -1.043457 10 C s + 47 1.039155 10 C py 30 -0.726669 6 C s + 16 -0.663163 2 C px 8 -0.510494 1 C py + 52 -0.404580 12 H s 46 0.393345 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.426032D-01 + MO Center= 2.8D-01, 7.3D-02, 4.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.861562 2 C py 32 -1.351380 6 C py + 16 1.304994 2 C px 45 -1.271706 10 C s + 47 1.262020 10 C py 7 1.221475 1 C px + 37 1.193081 8 H s 6 1.088502 1 C s + 35 -1.071270 7 H s 31 -0.550935 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.229846D-01 + MO Center= 1.0D+00, -4.7D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.961071 6 C s 16 2.705407 2 C px + 31 2.498234 6 C px 15 2.322859 2 C s + 17 -1.399035 2 C py 32 -1.253040 6 C py + 8 0.900542 1 C py 46 -0.770405 10 C px + 52 0.615108 12 H s 24 0.539642 5 H s + + Vector 29 Occ=0.000000D+00 E= 6.512929D-01 + MO Center= -5.4D-01, 2.8D-01, -8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614712 1 C py 46 -0.518456 10 C px + 4 -0.489556 1 C py 47 -0.462208 10 C py + 42 0.432514 10 C px 23 0.363177 5 H s + 51 0.345686 12 H s 15 -0.324972 2 C s + 27 -0.324283 6 C px 43 0.292650 10 C py + + + center of mass + -------------- + x = -0.00363613 y = 0.06205091 z = 0.09921355 + + moments of inertia (a.u.) + ------------------ + 200.029048163979 -15.456035115201 -11.278572541778 + -15.456035115201 223.911981611499 49.877117452085 + -11.278572541778 49.877117452085 365.219968104740 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172837 0.521394 0.521394 -1.215625 + 1 0 1 0 0.040012 -1.171785 -1.171785 2.383583 + 1 0 0 1 -0.109388 -1.281820 -1.281820 2.454252 + + 2 2 0 0 -19.119570 -72.520783 -72.520783 125.921997 + 2 1 1 0 0.343959 -5.275970 -5.275970 10.895899 + 2 1 0 1 -0.143338 -3.245081 -3.245081 6.346824 + 2 0 2 0 -19.320255 -65.485577 -65.485577 111.650899 + 2 0 1 1 -0.136901 15.336385 15.336385 -30.809671 + 2 0 0 2 -20.794956 -21.691847 -21.691847 22.588738 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.413784 -1.301593 0.290258 -0.001112 0.001958 -0.004129 + 2 C 0.136514 0.002898 0.325666 -0.001746 0.003324 -0.004499 + 3 H -3.087769 -1.626079 -1.661306 -0.004643 -0.002155 -0.002872 + 4 H -3.857771 -0.147202 1.226637 -0.000526 0.000954 -0.002104 + 5 H -2.266554 -3.127168 1.226275 0.003343 0.004094 -0.001991 + 6 C 2.346842 -1.133027 0.660516 -0.000798 0.002439 -0.011703 + 7 H 2.451475 -3.048151 1.337442 -0.004608 0.007624 0.001898 + 8 H 4.080078 -0.065482 0.375322 -0.001257 0.004480 -0.003684 + 9 H -0.080869 1.902774 -2.714493 0.012738 -0.034732 0.008365 + 10 C 0.101986 2.612555 -0.757595 -0.002242 0.004271 0.003487 + 11 H -1.383880 3.795726 0.106115 0.001715 0.004453 0.016612 + 12 H 1.900324 3.614173 -0.554813 -0.000863 0.003289 0.000620 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.355374 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 539.4 + Time prior to 1st pass: 539.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.918D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3694287445 -2.76D+02 5.05D-04 5.60D-04 540.1 + d= 0,ls=0.0,diis 2 -156.3695444960 -1.16D-04 9.23D-05 5.96D-06 540.4 + d= 0,ls=0.0,diis 3 -156.3695453134 -8.17D-07 3.86D-05 3.99D-06 540.7 + d= 0,ls=0.0,diis 4 -156.3695458521 -5.39D-07 7.67D-06 7.04D-08 541.0 + d= 0,ls=0.0,diis 5 -156.3695458543 -2.22D-09 3.50D-06 6.40D-08 541.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3695458630 -8.69D-09 5.20D-07 3.90D-10 541.5 + d= 0,ls=0.0,diis 7 -156.3695458630 -5.72D-11 2.28D-07 5.04D-11 541.8 + + + Total DFT energy = -156.369545863013 + One electron energy = -445.659347645210 + Coulomb energy = 194.104091962713 + Exchange-Corr. energy = -24.600919280326 + Nuclear repulsion energy = 119.786629099811 + + Numeric. integr. density = 31.999990801034 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009919D+01 + MO Center= 1.2D+00, -5.9D-01, 3.6D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985157 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.064684D-01 + MO Center= 3.6D-02, 5.5D-02, 2.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332634 2 C s 45 0.247237 10 C s + 6 0.229167 1 C s 30 0.195605 6 C s + 11 0.171204 2 C s 10 -0.162483 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.909085D-01 + MO Center= -6.7D-01, 8.0D-02, -7.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508841 1 C s 45 -0.408937 10 C s + 1 -0.166313 1 C s 2 0.157196 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785286D-01 + MO Center= 4.2D-01, 3.7D-02, 6.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414751 6 C s 45 -0.353080 10 C s + 6 -0.214635 1 C s 26 0.172529 6 C s + 25 -0.164046 6 C s 12 0.159993 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.180082D-01 + MO Center= 3.6D-01, -1.3D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470394 2 C s 30 -0.279898 6 C s + 45 -0.198335 10 C s 6 -0.185935 1 C s + 27 -0.185742 6 C px 43 -0.154437 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.517371D-01 + MO Center= 3.8D-01, -1.7D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.245678 6 C py 3 -0.170907 1 C px + 34 -0.158740 7 H s 32 0.155368 6 C py + 13 0.153305 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.439537D-01 + MO Center= 1.1D-01, -7.2D-03, 6.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206932 1 C py 27 0.198884 6 C px + 12 -0.187524 2 C px 42 -0.177804 10 C px + 23 -0.150234 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.356910D-01 + MO Center= -5.5D-01, 5.1D-01, -2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.256807 10 C pz 5 0.190720 1 C pz + 48 0.186031 10 C pz 38 -0.168687 9 H s + 39 -0.150055 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.875527D-01 + MO Center= -9.7D-01, 2.0D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.297010 1 C pz 9 0.237200 1 C pz + 44 -0.219813 10 C pz 19 -0.191840 3 H s + 20 -0.177432 3 H s 48 -0.176758 10 C pz + 21 0.151852 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702844D-01 + MO Center= -3.8D-01, -4.4D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.227344 1 C py 23 -0.196563 5 H s + 27 -0.189838 6 C px 8 0.184882 1 C py + 24 -0.184161 5 H s 3 -0.181182 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.597356D-01 + MO Center= 8.9D-02, 7.4D-01, -1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.279904 10 C px 12 -0.237704 2 C px + 46 0.232917 10 C px 51 0.182469 12 H s + 52 0.181409 12 H s 3 0.175107 1 C px + 27 0.166685 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.333746D-01 + MO Center= 2.1D-01, -5.0D-02, 7.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.269833 2 C py 43 -0.244288 10 C py + 47 -0.187938 10 C py 17 0.186352 2 C py + 3 -0.169321 1 C px 28 -0.168963 6 C py + 4 -0.165870 1 C py 35 0.165354 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.408449D-01 + MO Center= 5.3D-01, -2.4D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.359400 6 C pz 29 0.331766 6 C pz + 18 0.304317 2 C pz 14 0.296631 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.731202D-02 + MO Center= 4.4D-01, -2.3D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.605386 6 C pz 18 0.589606 2 C pz + 14 0.357322 2 C pz 20 0.339244 3 H s + 29 -0.319766 6 C pz 39 0.290746 9 H s + 32 -0.213823 6 C py 22 -0.211959 4 H s + 50 -0.200633 11 H s 17 0.194027 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.180924D-01 + MO Center= -3.4D-01, 2.5D-01, -1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.241160 1 C s 45 1.215940 10 C s + 22 -0.665456 4 H s 39 -0.647371 9 H s + 52 -0.648245 12 H s 24 -0.641812 5 H s + 30 0.642941 6 C s 50 -0.638958 11 H s + 20 -0.627075 3 H s 37 -0.537174 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.554346D-01 + MO Center= -1.5D-01, 3.8D-01, -8.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.861233 12 H s 46 -0.820395 10 C px + 24 0.769348 5 H s 50 -0.678386 11 H s + 39 -0.654246 9 H s 22 -0.603251 4 H s + 37 0.566359 8 H s 8 0.528938 1 C py + 20 -0.486404 3 H s 7 -0.456783 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.681479D-01 + MO Center= 4.6D-01, -4.5D-01, 2.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.028970 7 H s 37 -0.908149 8 H s + 32 0.743669 6 C py 24 0.703627 5 H s + 8 0.657796 1 C py 52 -0.466666 12 H s + 22 -0.409403 4 H s 6 0.397338 1 C s + 50 0.392731 11 H s 45 -0.369030 10 C s + + Vector 21 Occ=0.000000D+00 E= 1.831809D-01 + MO Center= -8.4D-01, 2.9D-01, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.770843 1 C s 45 -1.549485 10 C s + 20 -0.842732 3 H s 22 -0.830032 4 H s + 39 0.795213 9 H s 24 -0.764467 5 H s + 50 0.715569 11 H s 52 0.698070 12 H s + 7 -0.298689 1 C px 47 -0.274617 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.901175D-01 + MO Center= 1.9D-02, 9.9D-02, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.141484 6 C s 39 0.872763 9 H s + 37 -0.744355 8 H s 35 -0.682105 7 H s + 48 0.680882 10 C pz 20 0.668164 3 H s + 50 -0.648781 11 H s 22 -0.631431 4 H s + 45 -0.627048 10 C s 9 0.537721 1 C pz + + Vector 23 Occ=0.000000D+00 E= 1.993286D-01 + MO Center= 8.7D-02, -6.8D-02, 2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.405177 6 C s 35 -0.861233 7 H s + 45 -0.769349 10 C s 37 -0.758136 8 H s + 22 0.748660 4 H s 9 -0.739219 1 C pz + 20 -0.667819 3 H s 50 0.631240 11 H s + 52 0.618843 12 H s 48 -0.559530 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.071886D-01 + MO Center= -9.6D-01, 5.5D-01, -4.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.051191 3 H s 39 -1.028890 9 H s + 50 1.010461 11 H s 48 -0.903806 10 C pz + 9 0.890290 1 C pz 22 -0.843023 4 H s + 47 -0.369053 10 C py 45 -0.266872 10 C s + 52 0.252721 12 H s 5 0.231665 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.351517D-01 + MO Center= 1.3D-01, -5.4D-02, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.065863 5 H s 52 -1.008938 12 H s + 46 0.842637 10 C px 35 -0.821135 7 H s + 8 0.734919 1 C py 37 0.685939 8 H s + 22 -0.602581 4 H s 45 0.573278 10 C s + 50 0.567428 11 H s 32 -0.518462 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.546554D-01 + MO Center= -3.6D-01, 1.4D-01, -8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.856955 2 C s 6 -1.102700 1 C s + 45 -1.073096 10 C s 47 1.033509 10 C py + 7 -0.987073 1 C px 30 -0.736485 6 C s + 16 -0.636970 2 C px 8 -0.549919 1 C py + 46 0.327017 10 C px 31 0.315797 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.449741D-01 + MO Center= 2.1D-01, 2.5D-02, 4.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.925186 2 C py 32 -1.311860 6 C py + 7 1.270601 1 C px 16 1.254592 2 C px + 47 1.241883 10 C py 45 -1.208181 10 C s + 37 1.151286 8 H s 6 1.112223 1 C s + 35 -1.094693 7 H s 31 -0.629261 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.328218D-01 + MO Center= 1.0D+00, -4.7D-01, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.918145 6 C s 16 2.689826 2 C px + 31 2.519106 6 C px 15 2.321924 2 C s + 17 -1.390066 2 C py 32 -1.256881 6 C py + 8 0.913233 1 C py 46 -0.791656 10 C px + 18 0.673334 2 C pz 52 0.642678 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.504019D-01 + MO Center= -5.1D-01, 2.8D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624641 1 C py 46 -0.577508 10 C px + 4 -0.493452 1 C py 42 0.452127 10 C px + 23 0.365646 5 H s 47 -0.363894 10 C py + 51 0.354669 12 H s 27 -0.314526 6 C px + 15 -0.303156 2 C s 43 0.271772 10 C py + + + center of mass + -------------- + x = -0.00852998 y = 0.06564019 z = 0.05126471 + + moments of inertia (a.u.) + ------------------ + 206.945906469274 -14.540820571420 -13.444794932911 + -14.540820571420 224.554001790136 54.756487877725 + -13.444794932911 54.756487877725 367.687253208591 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.169742 0.646805 0.646805 -1.463351 + 1 0 1 0 0.060862 -1.282807 -1.282807 2.626475 + 1 0 0 1 -0.089026 -0.571947 -0.571947 1.054867 + + 2 2 0 0 -19.066908 -71.939906 -71.939906 124.812904 + 2 1 1 0 0.258774 -4.944659 -4.944659 10.148091 + 2 1 0 1 0.015252 -3.932884 -3.932884 7.881020 + 2 0 2 0 -19.216455 -67.035691 -67.035691 114.854928 + 2 0 1 1 -0.410829 16.952174 16.952174 -34.315178 + 2 0 0 2 -20.678943 -22.437954 -22.437954 24.196966 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.388608 -1.335102 0.274077 -0.000620 0.000951 -0.001803 + 2 C 0.148426 -0.006054 0.191738 -0.000802 0.001565 -0.000197 + 3 H -3.188879 -1.532910 -1.639576 -0.002467 -0.001099 -0.001520 + 4 H -3.755939 -0.244266 1.388500 -0.000280 0.000589 -0.000980 + 5 H -2.196333 -3.219600 1.090747 0.001391 0.001705 -0.001038 + 6 C 2.345255 -1.122804 0.681763 -0.000529 0.001424 -0.005096 + 7 H 2.435017 -3.049122 1.356939 -0.002540 0.003401 0.000451 + 8 H 4.104718 -0.089560 0.452337 -0.000770 0.002531 -0.002127 + 9 H -0.468584 2.327441 -2.822325 0.005704 -0.015084 0.002995 + 10 C 0.062335 2.637474 -0.843379 -0.000495 0.000748 0.002330 + 11 H -1.302736 3.817639 0.188189 0.001619 0.001517 0.006874 + 12 H 1.904935 3.575776 -0.785138 -0.000213 0.001753 0.000110 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.369546 + string: sum0,sum0_old= 3.6804209771100452E-002 4.1501802874515298E-002 1 T 0.10000000000000001 3 +@zts 5 0.028059 0.490041 -156.3732432 -156.2193764 -156.3732427 -156.2193764 -156.3250620 + string: Path Energy # 5 + string: 1 -156.37324321769617 + string: 2 -156.36957170779201 + string: 3 -156.35552808087240 + string: 4 -156.30781780968340 + string: 5 -156.22024620545437 + string: 6 -156.21937636190881 + string: 7 -156.30667427630380 + string: 8 -156.35537421927481 + string: 9 -156.36954586301266 + string: 10 -156.37324274697954 + string: iteration # 6 + string: = 3.0929736894725678E-002 + string: = 1.2146098688697040 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 542.5 + Time prior to 1st pass: 542.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.768D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3701796768 -2.76D+02 2.81D-04 1.45D-04 543.2 + d= 0,ls=0.0,diis 2 -156.3702046716 -2.50D-05 5.83D-05 1.78D-06 543.5 + d= 0,ls=0.0,diis 3 -156.3702048330 -1.61D-07 2.34D-05 1.42D-06 543.8 + d= 0,ls=0.0,diis 4 -156.3702050281 -1.95D-07 3.11D-06 2.25D-08 544.1 + d= 0,ls=0.0,diis 5 -156.3702050293 -1.28D-09 1.82D-06 1.35D-08 544.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3702050310 -1.71D-09 4.42D-07 4.49D-10 544.7 + d= 0,ls=0.0,diis 7 -156.3702050311 -6.51D-11 1.64D-07 2.93D-11 545.0 + + + Total DFT energy = -156.370205031107 + One electron energy = -445.638724547956 + Coulomb energy = 194.093628823376 + Exchange-Corr. energy = -24.601652155408 + Nuclear repulsion energy = 119.776542848881 + + Numeric. integr. density = 31.999989900954 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009949D+01 + MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985139 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.062869D-01 + MO Center= 3.2D-02, 5.2D-02, 2.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332545 2 C s 30 0.246300 6 C s + 6 0.230621 1 C s 45 0.195603 10 C s + 11 0.171250 2 C s 10 -0.162424 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.908917D-01 + MO Center= -2.9D-01, -5.8D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507332 1 C s 30 -0.410151 6 C s + 1 -0.165938 1 C s 2 0.156871 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787317D-01 + MO Center= 2.1D-01, 3.9D-01, 8.8D-04, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414802 10 C s 30 -0.353034 6 C s + 6 -0.215846 1 C s 13 0.198143 2 C py + 41 0.172390 10 C s 40 -0.163883 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.183162D-01 + MO Center= 3.1D-02, 4.4D-01, 2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470023 2 C s 45 -0.280649 10 C s + 43 -0.209068 10 C py 30 -0.196387 6 C s + 6 -0.186391 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.521112D-01 + MO Center= 1.9D-03, 4.9D-01, 4.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.274398 10 C px 12 0.203869 2 C px + 46 0.176780 10 C px 28 0.174662 6 C py + 4 -0.161200 1 C py 49 -0.159120 11 H s + 16 0.150955 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.440273D-01 + MO Center= 2.3D-03, 1.5D-01, 4.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228630 2 C py 43 -0.216691 10 C py + 27 0.207156 6 C px 3 -0.184011 1 C px + 17 0.155218 2 C py 21 0.151784 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.347832D-01 + MO Center= 1.4D-01, -7.4D-01, -5.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.269615 6 C pz 5 0.222214 1 C pz + 33 0.196718 6 C pz 38 -0.165716 9 H s + 9 0.162286 1 C pz 14 0.155375 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.867952D-01 + MO Center= -2.9D-01, -9.3D-01, -6.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.301861 1 C pz 29 -0.249737 6 C pz + 9 0.241109 1 C pz 33 -0.201481 6 C pz + 19 -0.190129 3 H s 20 -0.175732 3 H s + 38 0.152554 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703593D-01 + MO Center= -5.9D-01, -1.6D-02, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.280328 1 C py 8 0.222013 1 C py + 21 0.195501 4 H s 42 0.190405 10 C px + 22 0.183052 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.609227D-01 + MO Center= 6.5D-01, -2.5D-01, 1.4D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.280651 6 C py 13 -0.247493 2 C py + 32 0.227424 6 C py 43 0.222028 10 C py + 36 0.178912 8 H s 37 0.176375 8 H s + 17 -0.155447 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.336023D-01 + MO Center= 2.0D-02, 2.6D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293778 2 C px 3 -0.233785 1 C px + 27 -0.226601 6 C px 16 0.203730 2 C px + 7 -0.189089 1 C px 42 -0.181490 10 C px + 31 -0.177254 6 C px 50 0.162761 11 H s + 46 -0.154536 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.409393D-01 + MO Center= 2.4D-02, 6.5D-01, 2.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376251 10 C pz 44 0.348401 10 C pz + 18 0.314070 2 C pz 14 0.309541 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.691564D-02 + MO Center= -7.7D-03, 5.6D-01, 2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.638148 10 C pz 18 0.621929 2 C pz + 14 0.375062 2 C pz 20 0.338760 3 H s + 44 -0.339006 10 C pz 39 0.295416 9 H s + 24 -0.210229 5 H s 35 -0.199696 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.183785D-01 + MO Center= 1.7D-02, -3.7D-01, -4.8D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245790 1 C s 30 1.210691 6 C s + 24 -0.667089 5 H s 37 -0.656384 8 H s + 22 -0.649546 4 H s 45 0.647079 10 C s + 35 -0.636003 7 H s 39 -0.635119 9 H s + 20 -0.623027 3 H s 52 -0.543243 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.562204D-01 + MO Center= 2.3D-01, -3.0D-01, 2.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.860180 8 H s 22 0.749957 4 H s + 32 -0.727408 6 C py 8 -0.709520 1 C py + 35 -0.687397 7 H s 39 -0.644185 9 H s + 24 -0.626287 5 H s 52 0.577298 12 H s + 20 -0.508751 3 H s 47 -0.461626 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.682371D-01 + MO Center= -2.3D-01, 7.2D-01, 9.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.036322 11 H s 52 -0.903372 12 H s + 46 0.839670 10 C px 22 0.702102 4 H s + 7 0.654512 1 C px 31 0.489096 6 C px + 37 -0.453893 8 H s 24 -0.417800 5 H s + 6 0.407266 1 C s 30 -0.387024 6 C s + + Vector 21 Occ=0.000000D+00 E= 1.836008D-01 + MO Center= -1.8D-01, -8.5D-01, -4.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.766957 1 C s 30 -1.562767 6 C s + 20 -0.843774 3 H s 39 0.802771 9 H s + 22 -0.794142 4 H s 24 -0.792884 5 H s + 35 0.728547 7 H s 37 0.691126 8 H s + 16 0.297794 2 C px 7 -0.270753 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.899536D-01 + MO Center= 9.2D-02, 1.8D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.174992 10 C s 39 0.863007 9 H s + 33 0.753565 6 C pz 52 -0.749900 12 H s + 50 -0.717117 11 H s 30 -0.669958 6 C s + 20 0.652409 3 H s 9 0.633336 1 C pz + 24 -0.628444 5 H s 35 -0.606069 7 H s + + Vector 23 Occ=0.000000D+00 E= 1.998920D-01 + MO Center= -1.0D-01, 1.4D-01, 1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.374402 10 C s 50 -0.839403 11 H s + 9 -0.779378 1 C pz 24 0.760752 5 H s + 30 -0.738657 6 C s 52 -0.736234 12 H s + 20 -0.702305 3 H s 35 0.637419 7 H s + 37 0.598075 8 H s 33 -0.592646 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.069448D-01 + MO Center= 3.6D-02, -1.1D+00, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.035299 9 H s 20 1.025446 3 H s + 35 1.025668 7 H s 33 -0.982689 6 C pz + 9 0.905562 1 C pz 24 -0.848124 5 H s + 30 -0.265897 6 C s 37 0.251055 8 H s + 29 -0.247742 6 C pz 5 0.233874 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354596D-01 + MO Center= 3.6D-03, 2.1D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.053114 4 H s 37 -1.021950 8 H s + 32 0.902721 6 C py 8 -0.826076 1 C py + 50 -0.808880 11 H s 52 0.696870 12 H s + 46 -0.634362 10 C px 24 -0.603083 5 H s + 35 0.573908 7 H s 30 0.553546 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.546285D-01 + MO Center= -8.3D-02, -3.4D-01, -1.9D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.860648 2 C s 6 -1.116211 1 C s + 30 -1.068535 6 C s 31 1.068897 6 C px + 7 -0.977288 1 C px 45 -0.732484 10 C s + 17 -0.701952 2 C py 8 -0.569551 1 C py + 47 0.373361 10 C py 37 -0.301594 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.453730D-01 + MO Center= 9.3D-02, 2.2D-01, 1.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.351068 2 C px 46 -1.486561 10 C px + 30 -1.194828 6 C s 52 1.149827 12 H s + 6 1.109598 1 C s 50 -1.091444 11 H s + 32 -0.972099 6 C py 31 0.961327 6 C px + 7 0.945259 1 C px 8 0.929594 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.324163D-01 + MO Center= 5.2D-02, 1.2D+00, 1.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.101337 2 C py 45 -2.917664 10 C s + 47 2.857275 10 C py 15 2.317073 2 C s + 31 -0.885424 6 C px 7 0.862861 1 C px + 37 0.641372 8 H s 22 0.602649 4 H s + 6 0.477594 1 C s 30 0.424376 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.506721D-01 + MO Center= -4.3D-02, -5.4D-01, 2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.600664 6 C px 8 0.503990 1 C py + 7 -0.468098 1 C px 27 -0.465958 6 C px + 3 0.415553 1 C px 21 -0.366803 4 H s + 36 -0.354755 8 H s 43 0.347358 10 C py + 4 -0.318165 1 C py 32 0.313009 6 C py + + + center of mass + -------------- + x = -0.00658750 y = 0.05568875 z = 0.05064269 + + moments of inertia (a.u.) + ------------------ + 199.329217440339 -4.314045899307 17.779520916682 + -4.314045899307 213.677635702879 -0.253078731710 + 17.779520916682 -0.253078731710 386.444151234659 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022989 0.131447 0.131447 -0.285883 + 1 0 1 0 -0.196000 -0.280007 -0.280007 0.364014 + 1 0 0 1 -0.052881 -0.694865 -0.694865 1.336850 + + 2 2 0 0 -18.878444 -75.133104 -75.133104 131.387763 + 2 1 1 0 0.110030 -1.341310 -1.341310 2.792649 + 2 1 0 1 -0.131329 5.585102 5.585102 -11.301533 + 2 0 2 0 -19.295787 -69.534006 -69.534006 119.772225 + 2 0 1 1 -0.123615 -0.082270 -0.082270 0.040925 + 2 0 0 2 -20.794443 -16.683196 -16.683196 12.571949 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.446258 -1.237707 0.259675 0.000851 -0.001335 -0.001241 + 2 C -0.006850 0.258284 0.147972 0.000604 -0.000859 0.001218 + 3 H -2.757574 -2.275969 -1.518740 -0.001661 -0.001751 -0.001097 + 4 H -4.055921 0.014681 0.567661 0.002384 0.000173 -0.000831 + 5 H -2.377354 -2.651908 1.774851 0.000515 -0.000894 -0.000958 + 6 C 2.328811 -1.324137 -0.190628 -0.000264 0.000525 0.002238 + 7 H 2.479846 -2.791533 1.269940 0.001019 0.002094 0.004878 + 8 H 4.061505 -0.197172 -0.163482 0.000823 -0.001048 0.000571 + 9 H 2.088746 -2.139485 -2.079362 -0.008927 0.010792 -0.000838 + 10 C 0.110658 2.766380 0.033585 0.001333 -0.001835 -0.003464 + 11 H -1.566685 3.925251 0.176797 0.001305 -0.003300 0.001015 + 12 H 1.923387 3.703225 -0.194431 0.002018 -0.002562 -0.001491 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.370205 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 545.7 + Time prior to 1st pass: 545.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.792D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3582518547 -2.77D+02 6.09D-04 6.18D-04 546.2 + d= 0,ls=0.0,diis 2 -156.3583576931 -1.06D-04 1.90D-04 2.96D-05 546.5 + d= 0,ls=0.0,diis 3 -156.3583570552 6.38D-07 9.25D-05 3.84D-05 546.8 + d= 0,ls=0.0,diis 4 -156.3583618779 -4.82D-06 2.04D-05 1.49D-06 547.1 + d= 0,ls=0.0,diis 5 -156.3583620556 -1.78D-07 5.54D-06 1.14D-07 547.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3583620711 -1.55D-08 1.06D-06 1.28D-09 547.7 + d= 0,ls=0.0,diis 7 -156.3583620713 -2.06D-10 3.96D-07 1.26D-10 548.0 + + + Total DFT energy = -156.358362071332 + One electron energy = -446.639237572029 + Coulomb energy = 194.598305727634 + Exchange-Corr. energy = -24.607326349546 + Nuclear repulsion energy = 120.289896122609 + + Numeric. integr. density = 31.999968720124 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009682D+01 + MO Center= 5.8D-02, 1.5D+00, 1.0D-02, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985236 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.111380D-01 + MO Center= 6.7D-02, 4.9D-02, 3.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339590 2 C s 30 0.253673 6 C s + 6 0.217602 1 C s 45 0.185703 10 C s + 11 0.168799 2 C s 10 -0.162702 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.922843D-01 + MO Center= -4.9D-01, -5.4D-01, 7.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538003 1 C s 30 -0.355546 6 C s + 1 -0.175911 1 C s 2 0.166359 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.772652D-01 + MO Center= 3.4D-01, 4.1D-01, 8.7D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413400 10 C s 30 0.393325 6 C s + 13 -0.196933 2 C py 41 -0.170568 10 C s + 40 0.162974 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.163754D-01 + MO Center= 6.6D-02, 3.9D-01, 4.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476993 2 C s 45 -0.278880 10 C s + 30 -0.210385 6 C s 43 -0.201932 10 C py + 6 -0.187251 1 C s 27 -0.155024 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.541444D-01 + MO Center= 1.2D-01, 1.8D-01, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.238960 10 C px 12 0.177568 2 C px + 28 0.161629 6 C py 46 0.151867 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.447208D-01 + MO Center= 4.8D-02, 2.1D-01, 5.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222053 10 C py 13 0.219929 2 C py + 27 0.197612 6 C px 3 -0.179090 1 C px + 17 0.151282 2 C py 36 0.150471 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.386928D-01 + MO Center= 7.4D-02, -3.9D-01, -4.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.244079 6 C pz 5 0.174437 1 C pz + 33 0.172647 6 C pz 38 -0.171647 9 H s + 39 -0.152359 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.896480D-01 + MO Center= -5.5D-01, -8.3D-01, -9.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.316394 1 C pz 9 0.252313 1 C pz + 19 -0.212608 3 H s 29 -0.208598 6 C pz + 20 -0.199474 3 H s 33 -0.170690 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.723217D-01 + MO Center= -5.8D-01, 1.3D-02, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.286496 1 C py 8 0.225870 1 C py + 42 0.197161 10 C px 21 0.176500 4 H s + 23 -0.167413 5 H s 24 -0.165223 5 H s + 22 0.162037 4 H s 51 0.155600 12 H s + 52 0.154697 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.563196D-01 + MO Center= 6.6D-01, -3.4D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.256683 6 C py 13 -0.219054 2 C py + 32 0.208425 6 C py 37 0.202417 8 H s + 36 0.196536 8 H s 43 0.189149 10 C py + 3 0.181123 1 C px 35 -0.152909 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.297692D-01 + MO Center= 1.0D-01, 2.1D-01, 3.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.285659 2 C px 27 -0.207381 6 C px + 3 -0.206078 1 C px 16 0.203133 2 C px + 28 0.183740 6 C py 7 -0.171224 1 C px + 50 0.170724 11 H s 42 -0.168302 10 C px + 31 -0.159840 6 C px 49 0.151175 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.375368D-01 + MO Center= 3.3D-02, 6.7D-01, 2.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.373397 10 C pz 44 0.346439 10 C pz + 18 0.318642 2 C pz 14 0.306718 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.548158D-02 + MO Center= -4.4D-02, 5.6D-01, 2.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.627819 2 C pz 48 -0.626521 10 C pz + 20 0.407491 3 H s 14 0.373697 2 C pz + 39 0.333943 9 H s 44 -0.328422 10 C pz + 6 -0.160138 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.154838D-01 + MO Center= 1.0D-01, -4.8D-01, -1.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.207969 6 C s 6 1.199745 1 C s + 24 -0.710572 5 H s 39 -0.698367 9 H s + 35 -0.674183 7 H s 20 -0.587973 3 H s + 45 0.588535 10 C s 37 -0.580476 8 H s + 22 -0.569745 4 H s 52 -0.528980 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.541940D-01 + MO Center= 4.1D-01, -1.3D-01, 5.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.903748 8 H s 22 0.800738 4 H s + 32 -0.698492 6 C py 35 -0.678669 7 H s + 39 -0.658455 9 H s 52 0.653509 12 H s + 8 -0.624121 1 C py 45 -0.505075 10 C s + 24 -0.480924 5 H s 31 -0.469993 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.697404D-01 + MO Center= -3.2D-01, 7.3D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.077208 11 H s 52 -0.846720 12 H s + 46 0.832528 10 C px 22 0.824654 4 H s + 7 0.718201 1 C px 37 -0.449113 8 H s + 31 0.441508 6 C px 35 0.407073 7 H s + 24 -0.362820 5 H s 16 0.327484 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.820160D-01 + MO Center= 7.8D-02, -9.1D-01, -8.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.474884 6 C s 6 1.423810 1 C s + 24 -1.190479 5 H s 39 1.156498 9 H s + 37 0.725261 8 H s 33 0.569781 6 C pz + 20 -0.453111 3 H s 8 -0.423163 1 C py + 9 0.291079 1 C pz 22 -0.274628 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.827625D-01 + MO Center= -3.6D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251220 1 C s 20 -1.076805 3 H s + 45 -0.938709 10 C s 35 0.903205 7 H s + 22 -0.726096 4 H s 52 0.720643 12 H s + 33 -0.595714 6 C pz 9 -0.585823 1 C pz + 50 0.545592 11 H s 32 0.400823 6 C py + + Vector 23 Occ=0.000000D+00 E= 2.022113D-01 + MO Center= 1.7D-01, 3.7D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.487846 10 C s 30 -1.014875 6 C s + 50 -0.931533 11 H s 52 -0.800221 12 H s + 37 0.778438 8 H s 35 0.658086 7 H s + 9 -0.646338 1 C pz 20 -0.594368 3 H s + 24 0.586875 5 H s 33 -0.565722 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.095298D-01 + MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.136095 3 H s 9 0.977496 1 C pz + 35 0.940017 7 H s 39 -0.917643 9 H s + 33 -0.871344 6 C pz 24 -0.743540 5 H s + 30 -0.515788 6 C s 22 -0.493761 4 H s + 37 0.432925 8 H s 15 0.395849 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.346413D-01 + MO Center= -8.6D-02, 1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.026849 4 H s 37 -0.916567 8 H s + 32 0.907960 6 C py 50 -0.901889 11 H s + 8 -0.814007 1 C py 24 -0.733201 5 H s + 35 0.717096 7 H s 30 0.657016 6 C s + 46 -0.645672 10 C px 52 0.632000 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.595220D-01 + MO Center= -1.5D-01, -3.3D-01, 1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.854614 2 C s 6 -1.146663 1 C s + 31 1.103460 6 C px 30 -1.044749 6 C s + 7 -0.956426 1 C px 45 -0.730784 10 C s + 17 -0.697584 2 C py 8 -0.666774 1 C py + 37 -0.410261 8 H s 39 0.385389 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.433195D-01 + MO Center= 1.7D-01, 2.5D-01, 1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.317787 2 C px 46 -1.478024 10 C px + 30 -1.247513 6 C s 52 1.190753 12 H s + 6 1.078507 1 C s 50 -1.066065 11 H s + 31 1.011507 6 C px 8 0.914523 1 C py + 32 -0.917527 6 C py 7 0.890287 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.221664D-01 + MO Center= 5.7D-02, 1.2D+00, 1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086151 2 C py 45 -2.959781 10 C s + 47 2.786364 10 C py 15 2.310780 2 C s + 7 0.860702 1 C px 31 -0.845083 6 C px + 37 0.611501 8 H s 22 0.537592 4 H s + 6 0.521192 1 C s 30 0.382121 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.519093D-01 + MO Center= -6.1D-02, -5.4D-01, 5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.642781 6 C px 8 0.567215 1 C py + 27 -0.465715 6 C px 7 -0.417112 1 C px + 3 0.399848 1 C px 21 -0.364585 4 H s + 43 0.348839 10 C py 36 -0.346090 8 H s + 4 -0.328941 1 C py 15 0.308751 2 C s + + + center of mass + -------------- + x = -0.01403771 y = 0.07227950 z = 0.09862578 + + moments of inertia (a.u.) + ------------------ + 197.199480185293 -8.751076731893 15.879353522428 + -8.751076731893 211.309147371325 3.096202717338 + 15.879353522428 3.096202717338 381.500349874911 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.037928 0.260505 0.260505 -0.558937 + 1 0 1 0 -0.194061 -0.587654 -0.587654 0.981248 + 1 0 0 1 -0.086051 -1.377706 -1.377706 2.669361 + + 2 2 0 0 -18.920036 -74.230951 -74.230951 129.541865 + 2 1 1 0 0.229166 -2.798142 -2.798142 5.825450 + 2 1 0 1 -0.018424 5.004834 5.004834 -10.028091 + 2 0 2 0 -19.535898 -68.745327 -68.745327 117.954755 + 2 0 1 1 -0.335710 0.922428 0.922428 -2.180567 + 2 0 0 2 -20.750890 -16.812053 -16.812053 12.873217 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.435564 -1.270386 0.288515 0.001701 -0.002693 -0.003075 + 2 C -0.024759 0.276678 0.287968 0.001845 -0.003013 -0.000973 + 3 H -2.782418 -2.144316 -1.577983 -0.003519 -0.003604 -0.002593 + 4 H -4.036255 -0.057506 0.734547 0.005344 0.000622 -0.001439 + 5 H -2.327344 -2.828545 1.651618 0.000923 -0.001852 -0.001797 + 6 C 2.313885 -1.259497 -0.118861 0.001171 -0.001674 0.003918 + 7 H 2.423457 -2.886980 1.173165 0.002004 0.003117 0.013391 + 8 H 4.060642 -0.172142 0.074694 0.001607 -0.002257 0.001170 + 9 H 1.933126 -1.600782 -2.135772 -0.021076 0.025789 -0.000430 + 10 C 0.108864 2.767773 0.019271 0.002935 -0.003838 -0.008810 + 11 H -1.552219 3.937914 0.146443 0.003063 -0.006331 0.003313 + 12 H 1.947517 3.646195 -0.258709 0.004002 -0.004267 -0.002676 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.358362 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 548.6 + Time prior to 1st pass: 548.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.946D+05 #integrals = 8.823D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3137989494 -2.77D+02 1.01D-03 1.79D-03 549.2 + d= 0,ls=0.0,diis 2 -156.3141290229 -3.30D-04 4.77D-04 3.00D-04 549.5 + d= 0,ls=0.0,diis 3 -156.3141410362 -1.20D-05 2.27D-04 2.19D-04 549.8 + d= 0,ls=0.0,diis 4 -156.3141682953 -2.73D-05 5.46D-05 1.07D-05 550.1 + d= 0,ls=0.0,diis 5 -156.3141695946 -1.30D-06 1.72D-05 8.95D-07 550.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3141697182 -1.24D-07 3.30D-06 1.63D-08 550.7 + d= 0,ls=0.0,diis 7 -156.3141697207 -2.45D-09 1.32D-06 1.36D-09 551.0 + + + Total DFT energy = -156.314169720682 + One electron energy = -447.256008570018 + Coulomb energy = 194.873980112884 + Exchange-Corr. energy = -24.583443598506 + Nuclear repulsion energy = 120.651302334958 + + Numeric. integr. density = 32.000028843623 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009214D+01 + MO Center= 5.0D-02, 1.5D+00, -4.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985421 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.233880D-01 + MO Center= 1.1D-01, 4.8D-02, 4.2D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.371008 2 C s 30 0.251176 6 C s + 6 0.191578 1 C s 10 -0.164827 2 C s + 11 0.163792 2 C s 45 0.161732 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.964214D-01 + MO Center= -6.7D-01, -4.9D-01, 9.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561515 1 C s 30 -0.291956 6 C s + 1 -0.183535 1 C s 2 0.173550 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.736077D-01 + MO Center= 3.7D-01, 4.8D-01, 1.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.420552 10 C s 30 0.401407 6 C s + 13 -0.199529 2 C py 41 -0.170467 10 C s + 40 0.164035 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.180899D-01 + MO Center= 2.6D-01, 2.2D-01, 7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.473777 2 C s 45 -0.274590 10 C s + 30 -0.258748 6 C s 6 -0.182176 1 C s + 43 -0.178963 10 C py 27 -0.169416 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.678127D-01 + MO Center= 2.2D-01, -2.0D-01, -5.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.183554 6 C pz 42 -0.169268 10 C px + 34 0.150503 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.451872D-01 + MO Center= -4.9D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.229801 10 C py 13 0.223233 2 C py + 3 -0.187033 1 C px 27 0.181302 6 C px + 45 -0.173067 10 C s 17 0.168044 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.327272D-01 + MO Center= -2.5D-01, 1.0D-01, 1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.215224 10 C px 5 0.179209 1 C pz + 23 0.152262 5 H s 29 0.151989 6 C pz + + Vector 12 Occ=2.000000D+00 E=-3.935202D-01 + MO Center= -7.1D-01, -5.5D-01, -9.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295992 1 C pz 9 0.237045 1 C pz + 19 -0.211123 3 H s 20 -0.198168 3 H s + 29 -0.163840 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.738630D-01 + MO Center= -4.0D-01, 1.0D-01, 1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.269375 1 C py 42 0.223241 10 C px + 8 0.212610 1 C py 23 -0.184713 5 H s + 24 -0.181565 5 H s 51 0.171822 12 H s + 52 0.168445 12 H s 46 0.161063 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.525203D-01 + MO Center= 4.8D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.236199 1 C px 37 0.214183 8 H s + 28 0.203028 6 C py 36 0.196616 8 H s + 27 0.187255 6 C px 7 0.182324 1 C px + 13 -0.174671 2 C py 32 0.165020 6 C py + 12 -0.156350 2 C px 35 -0.151145 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.222816D-01 + MO Center= 2.7D-01, 1.7D-02, 8.4D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.253370 2 C px 28 0.214596 6 C py + 16 0.195965 2 C px 27 -0.168766 6 C px + 32 0.168150 6 C py 39 -0.152705 9 H s + 50 0.150948 11 H s 29 0.150162 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.227551D-01 + MO Center= 1.5D-01, 6.4D-01, -5.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377095 10 C pz 44 0.342022 10 C pz + 18 0.311705 2 C pz 14 0.275525 2 C pz + 33 -0.182865 6 C pz 29 -0.174805 6 C pz + 39 0.160748 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.230361D-02 + MO Center= -8.3D-02, 5.4D-01, -1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.669462 2 C pz 48 -0.599341 10 C pz + 20 0.447633 3 H s 14 0.378624 2 C pz + 39 0.358400 9 H s 44 -0.307541 10 C pz + 6 -0.197419 1 C s 9 0.163337 1 C pz + 37 -0.152389 8 H s + + Vector 18 Occ=0.000000D+00 E= 9.657567D-02 + MO Center= 5.6D-01, -7.0D-01, -2.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.204518 6 C s 39 -1.000421 9 H s + 6 0.779887 1 C s 35 -0.724546 7 H s + 24 -0.562449 5 H s 20 -0.440094 3 H s + 45 0.380921 10 C s 15 0.362297 2 C s + 33 -0.359653 6 C pz 32 -0.344853 6 C py + + Vector 19 Occ=0.000000D+00 E= 1.422051D-01 + MO Center= 1.3D-01, 2.2D-01, 5.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.077949 1 C s 22 -0.984923 4 H s + 37 -0.891824 8 H s 52 -0.713968 12 H s + 45 0.604534 10 C s 39 0.592140 9 H s + 31 0.511652 6 C px 47 0.480609 10 C py + 32 0.428379 6 C py 50 -0.425178 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.663677D-01 + MO Center= 3.5D-01, -3.7D-03, 9.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880029 7 H s 50 0.876028 11 H s + 37 -0.725569 8 H s 39 -0.698486 9 H s + 33 -0.680492 6 C pz 46 0.592963 10 C px + 32 0.551758 6 C py 52 -0.519549 12 H s + 24 0.510768 5 H s 7 0.446155 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.702293D-01 + MO Center= -5.5D-01, -2.3D-01, 2.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.126168 5 H s 22 -0.855253 4 H s + 52 0.785332 12 H s 7 -0.652823 1 C px + 39 -0.615174 9 H s 8 0.609617 1 C py + 30 0.575396 6 C s 46 -0.554962 10 C px + 50 -0.470999 11 H s 9 -0.380942 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.790061D-01 + MO Center= -5.2D-01, -5.2D-01, -1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.759420 1 C s 20 -1.181123 3 H s + 24 -0.790684 5 H s 30 -0.788885 6 C s + 35 0.685706 7 H s 45 -0.689059 10 C s + 52 0.566514 12 H s 50 0.487360 11 H s + 37 0.469192 8 H s 22 -0.428998 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.007777D-01 + MO Center= 8.9D-01, 4.8D-01, 1.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.451004 6 C s 45 -1.426592 10 C s + 37 -1.067368 8 H s 50 0.941959 11 H s + 52 0.846351 12 H s 35 -0.836657 7 H s + 33 0.620700 6 C pz 17 0.422356 2 C py + 15 -0.386621 2 C s 47 -0.376364 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.097785D-01 + MO Center= -9.6D-01, -5.9D-01, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.311978 3 H s 9 1.166681 1 C pz + 22 -0.871675 4 H s 24 -0.697931 5 H s + 45 -0.700804 10 C s 39 -0.588395 9 H s + 15 0.526523 2 C s 35 0.509485 7 H s + 33 -0.434077 6 C pz 50 0.408317 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.360313D-01 + MO Center= -1.6D-01, 1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.022143 11 H s 22 -0.914226 4 H s + 32 -0.899977 6 C py 24 0.827977 5 H s + 35 -0.807499 7 H s 8 0.776364 1 C py + 37 0.737862 8 H s 46 0.688227 10 C px + 30 -0.644539 6 C s 52 -0.607610 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.567282D-01 + MO Center= -2.6D-01, -3.5D-01, 9.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.804071 2 C s 6 -1.217949 1 C s + 31 1.072971 6 C px 7 -0.957677 1 C px + 30 -0.898390 6 C s 8 -0.731292 1 C py + 17 -0.703383 2 C py 45 -0.677907 10 C s + 37 -0.449016 8 H s 47 0.384719 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.386732D-01 + MO Center= 2.3D-01, 3.0D-01, -6.2D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.250776 2 C px 46 -1.458059 10 C px + 30 -1.323762 6 C s 52 1.205249 12 H s + 31 1.075630 6 C px 50 -1.043087 11 H s + 6 1.029353 1 C s 8 0.885237 1 C py + 32 -0.886019 6 C py 7 0.810260 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.087453D-01 + MO Center= 5.4D-02, 1.2D+00, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.003031 2 C py 45 -2.941810 10 C s + 47 2.672674 10 C py 15 2.288912 2 C s + 7 0.834377 1 C px 31 -0.780982 6 C px + 37 0.575988 8 H s 6 0.535943 1 C s + 48 -0.461591 10 C pz 22 0.454646 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.494897D-01 + MO Center= -6.7D-02, -5.9D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.694025 6 C px 8 0.604412 1 C py + 27 -0.459593 6 C px 3 0.418918 1 C px + 7 -0.417028 1 C px 21 -0.352849 4 H s + 43 0.331823 10 C py 15 0.326789 2 C s + 36 -0.326071 8 H s 4 -0.315725 1 C py + + + center of mass + -------------- + x = -0.02421631 y = 0.09514000 z = 0.09803147 + + moments of inertia (a.u.) + ------------------ + 195.456097856114 -11.893444259161 13.438805746003 + -11.893444259161 209.806054893931 9.003033773235 + 13.438805746003 9.003033773235 377.858292523943 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.092464 0.463373 0.463373 -1.019210 + 1 0 1 0 -0.197446 -1.074550 -1.074550 1.951655 + 1 0 0 1 -0.040177 -1.373686 -1.373686 2.707196 + + 2 2 0 0 -19.078592 -73.520520 -73.520520 127.962447 + 2 1 1 0 0.442048 -3.932148 -3.932148 8.306344 + 2 1 0 1 0.250194 4.219787 4.219787 -8.189380 + 2 0 2 0 -19.926034 -68.142201 -68.142201 116.358368 + 2 0 1 1 -0.635290 2.693166 2.693166 -6.021621 + 2 0 0 2 -20.839421 -16.889819 -16.889819 12.940218 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429041 -1.289851 0.289999 0.002744 -0.004581 -0.005342 + 2 C -0.038272 0.294407 0.325557 0.008300 -0.012129 -0.018618 + 3 H -2.875967 -2.009322 -1.620864 -0.004571 -0.003978 -0.002983 + 4 H -3.986209 -0.104787 0.910325 0.008180 0.001144 -0.001530 + 5 H -2.266640 -2.952574 1.519056 0.000353 -0.003033 -0.001789 + 6 C 2.318047 -1.213080 -0.073008 0.006938 -0.009240 0.011557 + 7 H 2.394873 -2.938646 1.156007 0.004888 -0.003128 0.031519 + 8 H 4.066521 -0.145168 0.249709 0.005263 -0.001664 0.003538 + 9 H 1.580052 -0.860137 -2.106404 -0.048700 0.055838 -0.002713 + 10 C 0.093757 2.774095 -0.077657 0.004456 -0.004454 -0.019089 + 11 H -1.547489 3.937028 0.144199 0.006748 -0.009838 0.007695 + 12 H 1.948698 3.631838 -0.334178 0.005401 -0.004938 -0.002245 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.314170 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 551.7 + Time prior to 1st pass: 551.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.946D+05 #integrals = 8.818D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2230463602 -2.76D+02 9.73D-04 9.10D-04 552.2 + d= 0,ls=0.0,diis 2 -156.2232686026 -2.22D-04 3.67D-04 4.33D-05 552.5 + d= 0,ls=0.0,diis 3 -156.2232528797 1.57D-05 2.47D-04 1.60D-04 552.8 + d= 0,ls=0.0,diis 4 -156.2232764787 -2.36D-05 4.50D-05 5.32D-06 553.1 + d= 0,ls=0.0,diis 5 -156.2232772615 -7.83D-07 1.39D-05 3.02D-07 553.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2232773023 -4.08D-08 3.86D-06 3.20D-08 553.7 + d= 0,ls=0.0,diis 7 -156.2232773072 -4.91D-09 1.58D-06 1.12D-09 554.0 + + + Total DFT energy = -156.223277307166 + One electron energy = -446.084230709684 + Coulomb energy = 194.206480869648 + Exchange-Corr. energy = -24.522347446396 + Nuclear repulsion energy = 120.176819979267 + + Numeric. integr. density = 31.999996270155 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008963D+01 + MO Center= 4.8D-02, 1.5D+00, -1.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985557 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.395136D-01 + MO Center= 1.1D-01, 5.4D-02, -5.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450815 2 C s 30 0.180193 6 C s + 6 0.178165 1 C s 10 -0.174267 2 C s + 11 0.164770 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.021777D-01 + MO Center= -7.9D-01, -4.5D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.569798 1 C s 30 -0.201870 6 C s + 1 -0.187665 1 C s 2 0.178155 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.656052D-01 + MO Center= 4.4D-01, 4.2D-01, 5.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.406891 10 C s 30 0.401783 6 C s + 13 -0.200794 2 C py 41 -0.161628 10 C s + 40 0.157452 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.318111D-01 + MO Center= 4.7D-01, 1.0D-01, 8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.461356 2 C s 30 -0.330361 6 C s + 45 -0.294592 10 C s 6 -0.165108 1 C s + 27 -0.155740 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.751822D-01 + MO Center= -1.2D-01, -1.2D-01, -6.9D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.176013 2 C px 42 0.171458 10 C px + 15 -0.162334 2 C s 3 -0.153554 1 C px + 16 0.150804 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.482780D-01 + MO Center= -5.7D-02, 1.5D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207268 2 C py 43 -0.203886 10 C py + 45 -0.193337 10 C s 27 0.190882 6 C px + 4 0.181832 1 C py 17 0.172729 2 C py + 3 -0.154398 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.311129D-01 + MO Center= -6.3D-01, -2.4D-01, 3.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.284361 1 C pz 9 0.222653 1 C pz + 19 -0.156608 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.834184D-01 + MO Center= -5.1D-01, 4.0D-02, 5.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.235851 10 C py 13 0.221377 2 C py + 4 -0.191956 1 C py 21 -0.170798 4 H s + 22 -0.168651 4 H s 8 -0.153824 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.752683D-01 + MO Center= 5.6D-02, 1.3D-01, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.241094 10 C px 4 0.193626 1 C py + 46 0.174252 10 C px 28 -0.168043 6 C py + 8 0.155485 1 C py 51 0.153494 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.583598D-01 + MO Center= 2.1D-01, -9.4D-02, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.217807 1 C px 7 0.169981 1 C px + 37 0.168543 8 H s 28 0.162281 6 C py + 12 -0.160352 2 C px 13 -0.156265 2 C py + 36 0.153107 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.392248D-01 + MO Center= 9.6D-02, -8.1D-02, -6.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.228911 2 C px 39 -0.196068 9 H s + 14 0.181681 2 C pz 27 -0.178891 6 C px + 16 0.171028 2 C px 28 0.164717 6 C py + 18 0.158579 2 C pz 5 -0.154009 1 C pz + + Vector 16 Occ=2.000000D+00 E=-1.719945D-01 + MO Center= 5.4D-01, 4.2D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.432394 10 C pz 33 -0.389717 6 C pz + 44 0.339169 10 C pz 29 -0.283841 6 C pz + 18 0.185125 2 C pz 39 0.176508 9 H s + 30 0.161792 6 C s + + Vector 17 Occ=0.000000D+00 E= 2.567206D-03 + MO Center= 6.6D-01, -7.8D-03, -4.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.736410 9 H s 30 -0.623399 6 C s + 33 0.492183 6 C pz 48 0.396264 10 C pz + 45 -0.305272 10 C s 29 0.283678 6 C pz + 35 0.260081 7 H s 44 0.244479 10 C pz + 38 0.217543 9 H s 18 -0.173198 2 C pz + + Vector 18 Occ=0.000000D+00 E= 3.484316D-02 + MO Center= 1.3D-02, 1.2D-01, -4.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.925389 9 H s 18 0.769195 2 C pz + 20 0.529736 3 H s 14 0.381338 2 C pz + 48 -0.369320 10 C pz 15 -0.349639 2 C s + 6 -0.256006 1 C s 9 0.194278 1 C pz + 44 -0.165826 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.279842D-01 + MO Center= -3.2D-01, -1.4D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.394910 1 C s 24 -0.858219 5 H s + 22 -0.847686 4 H s 37 -0.666001 8 H s + 52 -0.657026 12 H s 45 0.602563 10 C s + 30 0.573363 6 C s 47 0.486967 10 C py + 35 -0.477157 7 H s 31 0.471222 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.603984D-01 + MO Center= -1.4D-01, -8.1D-01, 4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.000146 7 H s 24 0.977864 5 H s + 8 0.883322 1 C py 22 -0.886173 4 H s + 32 0.759738 6 C py 37 -0.721851 8 H s + 33 -0.380912 6 C pz 6 0.338928 1 C s + 15 -0.276527 2 C s 9 -0.257350 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.649644D-01 + MO Center= -3.4D-01, 4.0D-01, 2.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.948093 11 H s 52 -0.821768 12 H s + 7 0.815508 1 C px 22 0.761135 4 H s + 46 0.749664 10 C px 24 -0.600137 5 H s + 35 0.525754 7 H s 6 0.456781 1 C s + 15 -0.417254 2 C s 16 0.401323 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.771148D-01 + MO Center= -3.1D-01, -3.3D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.736831 1 C s 20 -1.159959 3 H s + 30 -0.815720 6 C s 37 0.690740 8 H s + 52 0.688804 12 H s 45 -0.673383 10 C s + 24 -0.668467 5 H s 35 0.553761 7 H s + 22 -0.520757 4 H s 15 -0.410766 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.003646D-01 + MO Center= 6.5D-01, -1.1D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.711368 6 C s 45 -1.007793 10 C s + 37 -0.990114 8 H s 35 -0.934916 7 H s + 50 0.703775 11 H s 20 -0.681487 3 H s + 15 -0.669376 2 C s 52 0.645686 12 H s + 9 -0.586255 1 C pz 17 0.393624 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.064484D-01 + MO Center= -8.7D-01, 2.2D-01, -1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.425238 10 C s 20 -1.162727 3 H s + 9 -1.060213 1 C pz 50 -0.854011 11 H s + 22 0.795007 4 H s 52 -0.710594 12 H s + 24 0.632202 5 H s 15 -0.493395 2 C s + 18 0.425841 2 C pz 39 0.380957 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.424035D-01 + MO Center= -3.5D-01, -9.7D-02, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.674472 2 C s 6 -1.054499 1 C s + 7 -1.009572 1 C px 31 0.830821 6 C px + 30 -0.822608 6 C s 45 -0.811404 10 C s + 50 0.761818 11 H s 46 0.536614 10 C px + 17 -0.516403 2 C py 24 0.396967 5 H s + + Vector 26 Occ=0.000000D+00 E= 2.450684D-01 + MO Center= 2.7D-01, 1.2D-01, 2.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.010426 8 H s 35 0.979107 7 H s + 32 0.869213 6 C py 50 -0.850953 11 H s + 8 -0.845119 1 C py 52 0.820546 12 H s + 22 0.789653 4 H s 46 -0.708869 10 C px + 24 -0.697201 5 H s 15 0.668933 2 C s + + Vector 27 Occ=0.000000D+00 E= 3.476833D-01 + MO Center= 3.4D-01, 1.7D-01, 6.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.322515 2 C px 30 -1.372071 6 C s + 46 -1.327295 10 C px 32 -1.198771 6 C py + 15 1.156684 2 C s 31 1.042410 6 C px + 52 1.014945 12 H s 50 -0.985182 11 H s + 6 0.944112 1 C s 7 0.855177 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.015262D-01 + MO Center= 1.5D-01, 9.4D-01, -4.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.831628 2 C py 45 -2.419288 10 C s + 47 2.374207 10 C py 15 1.539677 2 C s + 31 -1.188102 6 C px 37 0.755417 8 H s + 7 0.704537 1 C px 30 0.701455 6 C s + 52 -0.503447 12 H s 22 0.485686 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.466505D-01 + MO Center= -2.1D-01, -4.0D-01, 5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.557541 1 C py 31 0.491146 6 C px + 7 -0.463725 1 C px 27 -0.420776 6 C px + 43 0.406702 10 C py 47 -0.406925 10 C py + 3 0.400721 1 C px 21 -0.376589 4 H s + 4 -0.338933 1 C py 23 0.293587 5 H s + + + center of mass + -------------- + x = -0.00694513 y = 0.08307722 z = 0.08426070 + + moments of inertia (a.u.) + ------------------ + 196.475191632720 -10.989343735443 5.961702391822 + -10.989343735443 213.396311197963 19.790349300527 + 5.961702391822 19.790349300527 381.227953868095 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.258119 0.264254 0.264254 -0.786627 + 1 0 1 0 -0.235252 -1.091257 -1.091257 1.947262 + 1 0 0 1 -0.020372 -1.213178 -1.213178 2.405983 + + 2 2 0 0 -19.409649 -74.198764 -74.198764 128.987879 + 2 1 1 0 0.820280 -3.792388 -3.792388 8.405057 + 2 1 0 1 0.170622 1.973549 1.973549 -3.776477 + 2 0 2 0 -20.637319 -68.435398 -68.435398 116.233477 + 2 0 1 1 -0.589368 5.913904 5.913904 -12.417175 + 2 0 0 2 -20.874581 -17.173471 -17.173471 13.472361 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.433300 -1.290620 0.287184 0.001559 -0.003213 -0.002254 + 2 C 0.027430 0.220272 0.185169 0.010701 -0.019092 -0.008551 + 3 H -2.977474 -1.945143 -1.607179 -0.001282 -0.000849 -0.001942 + 4 H -3.937273 -0.080854 1.005309 0.003186 0.000158 -0.001141 + 5 H -2.259014 -2.966829 1.491731 -0.001200 -0.002669 -0.001087 + 6 C 2.382026 -1.252352 0.145823 0.002898 -0.003496 0.023148 + 7 H 2.410509 -3.009310 1.269141 0.003346 -0.000555 0.022923 + 8 H 4.100940 -0.134911 0.279957 0.001255 0.000262 -0.000080 + 9 H 1.061217 -0.192978 -2.158587 -0.037056 0.048173 -0.018508 + 10 C 0.091611 2.775413 -0.231976 0.004849 -0.006123 -0.022338 + 11 H -1.536009 3.907722 0.164448 0.008221 -0.007188 0.010229 + 12 H 1.943875 3.653285 -0.356033 0.003523 -0.005408 -0.000398 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.223277 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 554.7 + Time prior to 1st pass: 554.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.945D+05 #integrals = 8.833D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2220273318 -2.76D+02 9.26D-04 8.26D-04 555.4 + d= 0,ls=0.0,diis 2 -156.2222246259 -1.97D-04 3.71D-04 4.36D-05 555.7 + d= 0,ls=0.0,diis 3 -156.2222061880 1.84D-05 2.55D-04 1.76D-04 556.0 + d= 0,ls=0.0,diis 4 -156.2222323406 -2.62D-05 4.18D-05 4.54D-06 556.3 + d= 0,ls=0.0,diis 5 -156.2222330197 -6.79D-07 1.22D-05 2.35D-07 556.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2222330504 -3.07D-08 3.51D-06 2.67D-08 556.9 + d= 0,ls=0.0,diis 7 -156.2222330545 -4.09D-09 1.37D-06 9.10D-10 557.2 + + + Total DFT energy = -156.222233054485 + One electron energy = -446.047926157325 + Coulomb energy = 194.187504649831 + Exchange-Corr. energy = -24.522250819574 + Nuclear repulsion energy = 120.160439272583 + + Numeric. integr. density = 31.999991892411 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.008993D+01 + MO Center= 1.3D+00, -6.6D-01, 2.3D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985559 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.397228D-01 + MO Center= 9.0D-02, 9.1D-02, -5.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452265 2 C s 6 0.178199 1 C s + 45 0.178694 10 C s 10 -0.174418 2 C s + 11 0.164812 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.022706D-01 + MO Center= -8.3D-01, -3.9D-01, 9.0D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.569763 1 C s 45 -0.200403 10 C s + 1 -0.187724 1 C s 2 0.178238 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.654672D-01 + MO Center= 5.5D-01, 2.2D-01, 9.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.406612 6 C s 45 -0.401398 10 C s + 13 -0.175530 2 C py 26 0.161470 6 C s + 25 -0.157321 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.321287D-01 + MO Center= 3.0D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460845 2 C s 45 -0.331196 10 C s + 30 -0.295566 6 C s 43 -0.180872 10 C py + 6 -0.164438 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.752981D-01 + MO Center= -1.8D-01, -1.1D-02, -2.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187336 1 C px 15 0.163598 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.483012D-01 + MO Center= 6.0D-02, -5.5D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.218829 1 C py 27 0.201737 6 C px + 30 0.193049 6 C s 42 -0.164064 10 C px + 8 0.154234 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.312323D-01 + MO Center= -5.6D-01, -3.7D-01, 6.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.261938 1 C pz 9 0.205984 1 C pz + 28 0.177414 6 C py 19 -0.156834 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.831902D-01 + MO Center= -2.5D-01, -4.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.192254 1 C pz 28 -0.180891 6 C py + 23 0.171062 5 H s 24 0.169090 5 H s + 27 0.167565 6 C px 43 -0.158950 10 C py + 9 0.157614 1 C pz 12 -0.156592 2 C px + + Vector 13 Occ=2.000000D+00 E=-3.753660D-01 + MO Center= 1.1D-01, 7.0D-02, 1.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.224086 10 C px 4 0.198709 1 C py + 28 -0.195367 6 C py 46 0.165515 10 C px + 8 0.159473 1 C py 36 -0.152284 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.586004D-01 + MO Center= -2.3D-03, 2.8D-01, 4.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.229459 2 C px 3 0.224734 1 C px + 42 0.204278 10 C px 7 0.178019 1 C px + 27 0.173491 6 C px 52 0.165493 12 H s + 46 0.161949 10 C px 16 -0.151780 2 C px + 51 0.150571 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.397518D-01 + MO Center= -3.2D-02, 1.3D-01, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.251810 2 C py 43 -0.205112 10 C py + 39 -0.195597 9 H s 17 0.190339 2 C py + 44 0.160306 10 C pz 29 0.154001 6 C pz + 20 0.150967 3 H s + + Vector 16 Occ=2.000000D+00 E=-1.709862D-01 + MO Center= 6.4D-01, 2.6D-01, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.411877 6 C pz 48 -0.407444 10 C pz + 29 0.316193 6 C pz 44 -0.310100 10 C pz + 18 0.201068 2 C pz 39 0.173236 9 H s + 45 0.160487 10 C s 32 0.153101 6 C py + + Vector 17 Occ=0.000000D+00 E= 1.090737D-03 + MO Center= 3.8D-01, 4.8D-01, -5.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.730815 9 H s 45 -0.614832 10 C s + 48 0.490567 10 C pz 33 0.391090 6 C pz + 30 -0.306377 6 C s 44 0.281937 10 C pz + 50 0.254265 11 H s 29 0.248837 6 C pz + 38 0.218147 9 H s 18 -0.160279 2 C pz + + Vector 18 Occ=0.000000D+00 E= 3.528578D-02 + MO Center= 1.5D-01, -1.3D-01, -4.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.932784 9 H s 18 0.777230 2 C pz + 20 0.531479 3 H s 14 0.380149 2 C pz + 15 -0.359413 2 C s 33 -0.348724 6 C pz + 6 -0.256552 1 C s 9 0.202480 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.279018D-01 + MO Center= -3.5D-01, -1.0D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.394222 1 C s 22 -0.855540 4 H s + 24 -0.852549 5 H s 52 -0.663796 12 H s + 37 -0.655344 8 H s 30 0.602673 6 C s + 45 0.575365 10 C s 47 0.517208 10 C py + 50 -0.479801 11 H s 35 -0.470672 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.606262D-01 + MO Center= -8.6D-01, 3.8D-01, 2.6D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.997245 4 H s 50 0.984205 11 H s + 24 -0.896180 5 H s 46 0.770652 10 C px + 52 -0.718102 12 H s 7 0.696176 1 C px + 8 -0.642163 1 C py 6 0.320938 1 C s + 47 -0.315534 10 C py 15 -0.272327 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.648994D-01 + MO Center= 1.2D-01, -3.7D-01, 3.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.954162 7 H s 37 -0.815556 8 H s + 8 0.793918 1 C py 24 0.735692 5 H s + 32 0.672803 6 C py 22 -0.592975 4 H s + 50 0.544691 11 H s 6 0.492022 1 C s + 15 -0.432150 2 C s 52 -0.411040 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.770934D-01 + MO Center= -4.3D-01, -1.1D-01, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.736996 1 C s 20 -1.161021 3 H s + 45 -0.806279 10 C s 37 0.701778 8 H s + 52 0.687348 12 H s 30 -0.679049 6 C s + 22 -0.653160 4 H s 50 0.550550 11 H s + 24 -0.536924 5 H s 15 -0.416030 2 C s + + Vector 23 Occ=0.000000D+00 E= 2.006790D-01 + MO Center= 2.3D-01, 6.9D-01, 3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.720972 10 C s 30 -1.031766 6 C s + 52 -0.996131 12 H s 50 -0.942635 11 H s + 35 0.714519 7 H s 20 -0.657234 3 H s + 37 0.660041 8 H s 15 -0.650029 2 C s + 9 -0.583730 1 C pz 17 -0.411953 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.062901D-01 + MO Center= -3.1D-01, -8.4D-01, 4.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.408332 6 C s 20 -1.176818 3 H s + 9 -1.086292 1 C pz 35 -0.840233 7 H s + 24 0.801402 5 H s 37 -0.696449 8 H s + 22 0.634921 4 H s 15 -0.513599 2 C s + 39 0.391945 9 H s 18 0.377698 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.421301D-01 + MO Center= -3.0D-01, -1.7D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.667246 2 C s 6 -1.047830 1 C s + 45 -0.828440 10 C s 7 -0.805842 1 C px + 30 -0.809143 6 C s 47 0.808150 10 C py + 35 0.767498 7 H s 8 -0.737282 1 C py + 31 0.588834 6 C px 16 -0.576355 2 C px + + Vector 26 Occ=0.000000D+00 E= 2.453670D-01 + MO Center= 1.8D-01, 2.9D-01, 2.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.016814 12 H s 46 0.995521 10 C px + 50 0.988348 11 H s 35 -0.844662 7 H s + 37 0.819843 8 H s 24 0.783477 5 H s + 7 -0.711847 1 C px 32 -0.712233 6 C py + 22 -0.694719 4 H s 15 0.688477 2 C s + + Vector 27 Occ=0.000000D+00 E= 3.478111D-01 + MO Center= 2.9D-01, 2.6D-01, 5.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.733056 2 C py 16 1.553336 2 C px + 47 1.493035 10 C py 32 -1.421118 6 C py + 45 -1.371145 10 C s 15 1.168365 2 C s + 7 1.139485 1 C px 37 1.009176 8 H s + 35 -0.983104 7 H s 6 0.940185 1 C s + + Vector 28 Occ=0.000000D+00 E= 4.012744D-01 + MO Center= 8.5D-01, -3.0D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.397700 6 C s 16 2.233260 2 C px + 31 2.212476 6 C px 17 -1.771110 2 C py + 15 1.509876 2 C s 32 -0.948859 6 C py + 47 -0.896426 10 C py 8 0.835369 1 C py + 46 -0.800086 10 C px 52 0.758832 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.465885D-01 + MO Center= -4.7D-01, 5.7D-02, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.631742 1 C py 46 -0.493609 10 C px + 4 -0.483072 1 C py 31 0.412746 6 C px + 27 -0.388649 6 C px 42 0.386242 10 C px + 23 0.378526 5 H s 9 -0.316136 1 C pz + 21 -0.290868 4 H s 47 -0.275278 10 C py + + + center of mass + -------------- + x = 0.01649158 y = 0.04223470 z = 0.09087704 + + moments of inertia (a.u.) + ------------------ + 197.077544333367 -12.707991403962 -3.043470261439 + -12.707991403962 218.183017783345 35.123532938754 + -3.043470261439 35.123532938754 376.257752924799 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.331463 -0.004433 -0.004433 -0.322598 + 1 0 1 0 -0.113957 -0.625012 -0.625012 1.136067 + 1 0 0 1 -0.043614 -1.291488 -1.291488 2.539363 + + 2 2 0 0 -19.455436 -73.995433 -73.995433 128.535429 + 2 1 1 0 0.752567 -4.393574 -4.393574 9.539715 + 2 1 0 1 -0.411385 -0.858465 -0.858465 1.305546 + 2 0 2 0 -20.270539 -67.021316 -67.021316 113.772092 + 2 0 1 1 0.377179 10.756713 10.756713 -21.136248 + 2 0 0 2 -21.198241 -18.805193 -18.805193 16.412144 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429547 -1.297956 0.287901 -0.001683 0.002158 -0.002987 + 2 C 0.135436 0.031801 0.211569 -0.009461 0.016051 -0.013757 + 3 H -3.004643 -1.897468 -1.614878 -0.000968 -0.001039 -0.001772 + 4 H -3.918415 -0.057889 1.019364 -0.002658 -0.000099 -0.001560 + 5 H -2.287378 -2.975450 1.474175 0.001781 0.002240 -0.001497 + 6 C 2.383544 -1.241167 0.434816 0.000459 0.001456 -0.023222 + 7 H 2.439152 -3.055338 1.328166 -0.003045 0.012510 0.007087 + 8 H 4.101485 -0.127949 0.271393 -0.002686 0.005487 -0.002255 + 9 H 0.658317 0.511156 -2.273066 0.023571 -0.057007 -0.001058 + 10 C 0.120489 2.712735 -0.508357 -0.004634 0.009595 0.020332 + 11 H -1.506262 3.846944 0.126144 -0.001403 0.008025 0.020889 + 12 H 1.935607 3.659587 -0.347502 0.000727 0.000623 -0.000200 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.222233 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 557.8 + Time prior to 1st pass: 557.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.947D+05 #integrals = 8.862D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3126209681 -2.77D+02 9.94D-04 1.70D-03 558.6 + d= 0,ls=0.0,diis 2 -156.3129330737 -3.12D-04 4.69D-04 2.91D-04 558.9 + d= 0,ls=0.0,diis 3 -156.3129447944 -1.17D-05 2.24D-04 2.12D-04 559.2 + d= 0,ls=0.0,diis 4 -156.3129711794 -2.64D-05 5.35D-05 1.04D-05 559.5 + d= 0,ls=0.0,diis 5 -156.3129724498 -1.27D-06 1.68D-05 8.21D-07 559.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3129725636 -1.14D-07 3.26D-06 1.57D-08 560.1 + d= 0,ls=0.0,diis 7 -156.3129725660 -2.36D-09 1.28D-06 1.30D-09 560.4 + + + Total DFT energy = -156.312972565971 + One electron energy = -447.203781301657 + Coulomb energy = 194.845674237835 + Exchange-Corr. energy = -24.581358447115 + Nuclear repulsion energy = 120.626492944966 + + Numeric. integr. density = 32.000028075654 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009213D+01 + MO Center= 1.2D+00, -6.3D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985424 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.235741D-01 + MO Center= 7.8D-02, 1.1D-01, -7.0D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.371950 2 C s 45 0.250803 10 C s + 6 0.191162 1 C s 10 -0.164922 2 C s + 11 0.163764 2 C s 30 0.161182 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.964832D-01 + MO Center= -8.0D-01, -2.7D-01, 6.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561849 1 C s 45 -0.290788 10 C s + 1 -0.183667 1 C s 2 0.173687 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.734573D-01 + MO Center= 5.7D-01, 1.2D-01, 7.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.420674 6 C s 45 -0.401118 10 C s + 26 0.170518 6 C s 25 -0.164091 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.182773D-01 + MO Center= 2.9D-01, 1.8D-01, 8.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.473250 2 C s 30 -0.274403 6 C s + 45 -0.260361 10 C s 43 -0.185415 10 C py + 6 -0.181630 1 C s 27 -0.163739 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.679670D-01 + MO Center= -7.2D-02, 3.1D-01, -8.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.174664 10 C py 49 0.150095 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.452634D-01 + MO Center= 1.6D-01, -1.0D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210848 1 C py 12 -0.195965 2 C px + 42 -0.191011 10 C px 27 0.184485 6 C px + 30 0.173738 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.324119D-01 + MO Center= -7.7D-02, -2.2D-01, 7.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225083 6 C py 44 0.159750 10 C pz + 21 0.153303 4 H s 32 0.153188 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.933566D-01 + MO Center= -8.3D-01, -3.2D-01, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.315957 1 C pz 9 0.252358 1 C pz + 19 -0.210492 3 H s 20 -0.197631 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.738720D-01 + MO Center= -1.6D-01, -3.0D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.209923 6 C px 3 0.202340 1 C px + 4 -0.196975 1 C py 21 -0.183255 4 H s + 22 -0.179965 4 H s 36 0.171767 8 H s + 37 0.168271 8 H s 8 -0.160473 1 C py + 7 0.157040 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.526937D-01 + MO Center= -8.8D-02, 6.3D-01, -3.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.263628 10 C px 12 -0.235285 2 C px + 46 0.212803 10 C px 52 0.213302 12 H s + 3 0.196020 1 C px 51 0.195700 12 H s + 7 0.154340 1 C px 50 -0.150374 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.224146D-01 + MO Center= 1.3D-01, 2.6D-01, -3.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.297696 2 C py 17 0.221282 2 C py + 44 0.220293 10 C pz 43 -0.207472 10 C py + 48 0.183774 10 C pz 47 -0.154792 10 C py + 39 -0.153855 9 H s + + Vector 16 Occ=2.000000D+00 E=-2.220658D-01 + MO Center= 6.1D-01, -1.5D-01, 7.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.360200 6 C pz 18 0.327843 2 C pz + 29 0.324436 6 C pz 14 0.285698 2 C pz + 48 -0.195726 10 C pz 44 -0.190622 10 C pz + 39 0.162287 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.234149D-02 + MO Center= 4.0D-01, -3.0D-01, 1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.647535 2 C pz 33 -0.577179 6 C pz + 20 0.446545 3 H s 14 0.368836 2 C pz + 39 0.357559 9 H s 29 -0.289343 6 C pz + 6 -0.196295 1 C s 32 -0.196475 6 C py + 9 0.173282 1 C pz 52 -0.152745 12 H s + + Vector 18 Occ=0.000000D+00 E= 9.554107D-02 + MO Center= -2.7D-01, 7.8D-01, -5.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.199624 10 C s 39 -1.012757 9 H s + 6 0.763740 1 C s 50 -0.716559 11 H s + 22 -0.551534 4 H s 48 -0.457512 10 C pz + 20 -0.435810 3 H s 30 0.373349 6 C s + 7 -0.358024 1 C px 15 0.358649 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.417934D-01 + MO Center= 2.2D-01, 2.4D-02, 8.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.092839 1 C s 24 -0.988553 5 H s + 52 -0.887581 12 H s 37 -0.713866 8 H s + 30 0.609306 6 C s 39 0.591775 9 H s + 46 0.557644 10 C px 31 0.491287 6 C px + 35 -0.433092 7 H s 48 0.398273 10 C pz + + Vector 20 Occ=0.000000D+00 E= 1.659819D-01 + MO Center= 1.3D-01, 4.0D-01, 2.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.902539 11 H s 35 0.860079 7 H s + 46 0.749270 10 C px 52 -0.734118 12 H s + 39 -0.689550 9 H s 48 -0.558015 10 C pz + 7 0.534958 1 C px 32 0.524934 6 C py + 22 0.520907 4 H s 37 -0.512137 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.701719D-01 + MO Center= -5.4D-01, -2.8D-01, 2.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.133971 4 H s 8 -0.937380 1 C py + 24 -0.857151 5 H s 37 0.778530 8 H s + 39 -0.594821 9 H s 45 0.570131 10 C s + 32 -0.505251 6 C py 35 -0.498436 7 H s + 47 -0.479853 10 C py 6 -0.312709 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.788950D-01 + MO Center= -7.0D-01, -1.8D-01, -1.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.755558 1 C s 20 -1.182772 3 H s + 45 -0.779236 10 C s 22 -0.774624 4 H s + 30 -0.689548 6 C s 50 0.689867 11 H s + 37 0.584199 8 H s 52 0.470869 12 H s + 35 0.468081 7 H s 24 -0.446946 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.005688D-01 + MO Center= 8.3D-01, 5.8D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.453157 10 C s 30 1.435899 6 C s + 52 1.063641 12 H s 35 -0.947443 7 H s + 37 -0.852351 8 H s 50 0.831905 11 H s + 48 -0.571528 10 C pz 17 0.474729 2 C py + 15 0.380295 2 C s 47 -0.306602 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.096083D-01 + MO Center= -1.0D+00, -5.3D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.314402 3 H s 9 1.206114 1 C pz + 24 -0.873173 5 H s 22 -0.698265 4 H s + 30 -0.692319 6 C s 39 -0.582640 9 H s + 15 0.529415 2 C s 50 0.512287 11 H s + 18 -0.400157 2 C pz 35 0.401714 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.359471D-01 + MO Center= 2.0D-02, -1.3D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.026786 7 H s 24 -0.907803 5 H s + 22 0.829200 4 H s 50 -0.801862 11 H s + 46 -0.776032 10 C px 8 -0.758126 1 C py + 52 0.735204 12 H s 45 -0.652104 10 C s + 32 0.602732 6 C py 37 -0.604374 8 H s + + Vector 26 Occ=0.000000D+00 E= 2.563200D-01 + MO Center= -4.6D-01, 5.5D-03, 3.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.796713 2 C s 6 -1.218781 1 C s + 7 -1.097863 1 C px 47 0.960127 10 C py + 45 -0.888217 10 C s 16 -0.717102 2 C px + 30 -0.672277 6 C s 8 -0.486089 1 C py + 52 -0.457209 12 H s 46 0.447792 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.387047D-01 + MO Center= 3.5D-01, 8.7D-02, 2.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.810712 2 C py 32 -1.339371 6 C py + 45 -1.327079 10 C s 47 1.328509 10 C py + 16 1.264412 2 C px 37 1.204067 8 H s + 7 1.161684 1 C px 35 -1.041400 7 H s + 6 1.027103 1 C s 31 -0.522775 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.088503D-01 + MO Center= 1.0D+00, -4.8D-01, 2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.935315 6 C s 16 2.669784 2 C px + 31 2.402644 6 C px 15 2.283099 2 C s + 17 -1.375135 2 C py 32 -1.250305 6 C py + 8 0.866749 1 C py 46 -0.745943 10 C px + 52 0.577590 12 H s 6 0.533447 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.492549D-01 + MO Center= -5.6D-01, 2.7D-01, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.612645 1 C py 47 -0.549621 10 C py + 4 -0.490406 1 C py 46 -0.450952 10 C px + 42 0.411303 10 C px 23 0.353962 5 H s + 27 -0.324482 6 C px 51 0.325101 12 H s + 15 -0.322362 2 C s 9 -0.316880 1 C pz + + + center of mass + -------------- + x = 0.01628395 y = 0.02604744 z = 0.10973257 + + moments of inertia (a.u.) + ------------------ + 194.786545649724 -14.949913729053 -7.680367705891 + -14.949913729053 222.789214941210 44.685835104960 + -7.680367705891 44.685835104960 365.893536507508 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.211043 0.127879 0.127879 -0.466801 + 1 0 1 0 0.007021 -0.515488 -0.515488 1.037998 + 1 0 0 1 -0.071836 -1.471921 -1.471921 2.872007 + + 2 2 0 0 -19.199713 -73.310030 -73.310030 127.420347 + 2 1 1 0 0.423788 -5.163643 -5.163643 10.751074 + 2 1 0 1 -0.291969 -2.191797 -2.191797 4.091625 + 2 0 2 0 -19.489029 -64.626540 -64.626540 109.764051 + 2 0 1 1 0.252975 13.673295 13.673295 -27.093616 + 2 0 0 2 -21.155589 -20.623050 -20.623050 20.090511 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.427028 -1.293145 0.290702 -0.001887 0.003127 -0.006625 + 2 C 0.145352 -0.025069 0.375879 -0.003545 0.008934 -0.022964 + 3 H -3.005953 -1.783324 -1.656728 -0.005317 -0.002664 -0.003121 + 4 H -3.914394 -0.064798 1.052308 -0.002121 0.001244 -0.002495 + 5 H -2.318413 -3.027677 1.383545 0.005309 0.005880 -0.002299 + 6 C 2.362136 -1.199204 0.580638 0.001483 0.001275 -0.020169 + 7 H 2.461325 -3.083358 1.315057 -0.005726 0.011963 0.004290 + 8 H 4.084166 -0.107917 0.285844 -0.000976 0.006342 -0.004137 + 9 H 0.356617 1.282503 -2.460604 0.022335 -0.069667 0.017177 + 10 C 0.151920 2.586991 -0.700035 -0.005964 0.014162 0.009322 + 11 H -1.438838 3.774733 0.042158 -0.004574 0.013256 0.028755 + 12 H 1.914405 3.630403 -0.372677 0.000983 0.006148 0.002268 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.312973 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 561.0 + Time prior to 1st pass: 561.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.834D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + Grid integrated density: 31.999966489057 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3581249703 -2.77D+02 6.26D-04 6.43D-04 561.7 + Grid integrated density: 31.999966472878 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -156.3582363153 -1.11D-04 1.89D-04 2.88D-05 562.0 + Grid integrated density: 31.999966480796 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -156.3582358524 4.63D-07 9.05D-05 3.66D-05 562.3 + Grid integrated density: 31.999966474962 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -156.3582404652 -4.61D-06 1.97D-05 1.33D-06 562.6 + Grid integrated density: 31.999966473086 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -156.3582406216 -1.56D-07 5.69D-06 1.18D-07 562.9 + Grid integrated density: 31.999966473195 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3582406378 -1.61D-08 1.14D-06 1.65D-09 563.2 + Grid integrated density: 31.999966473292 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -156.3582406380 -2.54D-10 4.79D-07 1.87D-10 563.5 + + + Total DFT energy = -156.358240638013 + One electron energy = -446.486967347154 + Coulomb energy = 194.520323112079 + Exchange-Corr. energy = -24.603563229203 + Nuclear repulsion energy = 120.211966826265 + + Numeric. integr. density = 31.999966473292 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009706D+01 + MO Center= 1.2D+00, -6.1D-01, 3.6D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985238 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.107884D-01 + MO Center= 5.3D-02, 7.9D-02, 3.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339803 2 C s 45 0.253820 10 C s + 6 0.217160 1 C s 30 0.186033 6 C s + 11 0.168766 2 C s 10 -0.162675 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.920588D-01 + MO Center= -7.4D-01, -1.1D-01, 6.5D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538936 1 C s 45 -0.353520 10 C s + 1 -0.176236 1 C s 2 0.166695 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.769986D-01 + MO Center= 5.0D-01, 1.3D-01, 5.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413150 6 C s 45 -0.395089 10 C s + 26 0.170340 6 C s 25 -0.162760 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.162272D-01 + MO Center= 3.4D-01, -8.2D-02, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477041 2 C s 30 -0.279189 6 C s + 45 -0.210719 10 C s 6 -0.186656 1 C s + 27 -0.183914 6 C px 43 -0.159312 10 C py + 3 0.150129 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.539756D-01 + MO Center= 1.8D-01, 6.9D-02, 8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.208954 6 C py 43 -0.165632 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.444594D-01 + MO Center= 1.7D-01, -7.8D-03, 9.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.188600 1 C py 12 -0.189089 2 C px + 27 0.181728 6 C px 42 -0.179645 10 C px + 51 -0.150638 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.384105D-01 + MO Center= -3.0D-01, 2.7D-01, -1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.239644 10 C pz 38 -0.171399 9 H s + 48 0.167078 10 C pz 39 -0.152464 9 H s + 4 0.150012 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.895110D-01 + MO Center= -9.9D-01, -5.0D-02, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.317479 1 C pz 9 0.253204 1 C pz + 19 -0.212336 3 H s 20 -0.199441 3 H s + 44 -0.176889 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.722928D-01 + MO Center= -3.4D-01, -4.2D-01, 2.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.216679 1 C py 27 0.210549 6 C px + 3 0.198774 1 C px 23 0.177524 5 H s + 8 -0.176214 1 C py 21 -0.165838 4 H s + 22 -0.163741 4 H s 24 0.163237 5 H s + 36 0.155246 8 H s 37 0.154427 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.562232D-01 + MO Center= 2.4D-02, 7.7D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.281582 10 C px 12 -0.238771 2 C px + 46 0.232372 10 C px 52 0.202496 12 H s + 51 0.196248 12 H s 3 0.181675 1 C px + 27 0.155951 6 C px 50 -0.152856 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.296302D-01 + MO Center= 2.1D-01, 3.1D-02, 6.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.288977 2 C py 43 -0.237379 10 C py + 17 0.201519 2 C py 47 -0.181200 10 C py + 28 -0.172852 6 C py 44 0.173293 10 C pz + 35 0.171094 7 H s 4 -0.162107 1 C py + 34 0.151382 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.374617D-01 + MO Center= 5.6D-01, -2.5D-01, 1.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.361380 6 C pz 29 0.333569 6 C pz + 18 0.317635 2 C pz 14 0.300135 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.532965D-02 + MO Center= 4.3D-01, -2.6D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.601236 6 C pz 18 0.594493 2 C pz + 20 0.406279 3 H s 14 0.359038 2 C pz + 39 0.334309 9 H s 29 -0.311293 6 C pz + 32 -0.200984 6 C py 17 0.177128 2 C py + 6 -0.161617 1 C s 9 0.157094 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.152294D-01 + MO Center= -3.7D-01, 3.5D-01, -1.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.207811 10 C s 6 1.196706 1 C s + 22 -0.708898 4 H s 39 -0.700117 9 H s + 50 -0.674113 11 H s 20 -0.586636 3 H s + 30 0.587025 6 C s 52 -0.579259 12 H s + 24 -0.567764 5 H s 37 -0.527667 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.538984D-01 + MO Center= 7.8D-02, 4.5D-01, -4.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.901986 12 H s 24 0.802773 5 H s + 46 -0.795232 10 C px 50 -0.668171 11 H s + 39 -0.664765 9 H s 37 0.651438 8 H s + 30 -0.506190 6 C s 8 0.477556 1 C py + 22 -0.478887 4 H s 31 -0.459386 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.693784D-01 + MO Center= 4.1D-01, -5.4D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.079023 7 H s 37 -0.837624 8 H s + 24 0.814528 5 H s 32 0.765212 6 C py + 8 0.689901 1 C py 52 -0.454880 12 H s + 50 0.422539 11 H s 46 0.357313 10 C px + 22 -0.348899 4 H s 33 -0.312767 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.816040D-01 + MO Center= -7.8D-01, 4.8D-01, -3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.509452 1 C s 45 -1.478988 10 C s + 22 -1.179303 4 H s 39 1.120277 9 H s + 52 0.720041 12 H s 20 -0.535704 3 H s + 48 0.502855 10 C pz 7 -0.391709 1 C px + 24 -0.317193 5 H s 8 0.249547 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.825710D-01 + MO Center= -3.0D-01, -1.9D-01, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.143031 1 C s 20 -1.035590 3 H s + 30 -0.955917 6 C s 50 0.885634 11 H s + 37 0.747305 8 H s 24 -0.715512 5 H s + 35 0.536861 7 H s 9 -0.502763 1 C pz + 48 -0.481486 10 C pz 8 -0.464676 1 C py + + Vector 23 Occ=0.000000D+00 E= 2.017250D-01 + MO Center= 3.3D-01, 1.6D-02, 2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.478890 6 C s 45 -1.006224 10 C s + 35 -0.929823 7 H s 37 -0.791887 8 H s + 52 0.766800 12 H s 50 0.648925 11 H s + 9 -0.636147 1 C pz 20 -0.612146 3 H s + 22 0.602988 4 H s 48 -0.528348 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.092690D-01 + MO Center= -9.2D-01, 3.5D-01, -3.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.126048 3 H s 9 0.978618 1 C pz + 50 0.953087 11 H s 39 -0.913294 9 H s + 48 -0.798375 10 C pz 22 -0.736081 4 H s + 45 -0.533907 10 C s 24 -0.492995 5 H s + 52 0.443804 12 H s 15 0.387557 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.341941D-01 + MO Center= 5.6D-02, -7.1D-02, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.024754 5 H s 52 -0.911503 12 H s + 35 -0.904274 7 H s 46 0.819246 10 C px + 8 0.767246 1 C py 22 -0.733247 4 H s + 50 0.711531 11 H s 45 0.662522 10 C s + 37 0.625776 8 H s 32 -0.537688 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.589147D-01 + MO Center= -3.8D-01, 7.5D-02, -5.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.842369 2 C s 6 -1.138550 1 C s + 7 -1.053108 1 C px 45 -1.039164 10 C s + 47 1.028338 10 C py 30 -0.729661 6 C s + 16 -0.655902 2 C px 8 -0.492071 1 C py + 52 -0.417950 12 H s 46 0.409897 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.428770D-01 + MO Center= 2.8D-01, 6.3D-02, 4.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.856072 2 C py 32 -1.339944 6 C py + 16 1.294070 2 C px 47 1.261432 10 C py + 45 -1.247606 10 C s 7 1.220341 1 C px + 37 1.190798 8 H s 6 1.071113 1 C s + 35 -1.063950 7 H s 31 -0.558863 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.219777D-01 + MO Center= 1.0D+00, -4.8D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.953900 6 C s 16 2.704867 2 C px + 31 2.482623 6 C px 15 2.309429 2 C s + 17 -1.391771 2 C py 32 -1.266980 6 C py + 8 0.900867 1 C py 46 -0.770992 10 C px + 52 0.609193 12 H s 18 0.539030 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.518109D-01 + MO Center= -5.1D-01, 2.5D-01, -7.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.606438 1 C py 46 -0.515832 10 C px + 4 -0.484054 1 C py 47 -0.445926 10 C py + 42 0.426213 10 C px 23 0.365165 5 H s + 51 0.344831 12 H s 27 -0.337347 6 C px + 15 -0.305578 2 C s 43 0.291441 10 C py + + + center of mass + -------------- + x = 0.00219386 y = 0.04553536 z = 0.10500747 + + moments of inertia (a.u.) + ------------------ + 200.325372504973 -15.280844117377 -11.349296940172 + -15.280844117377 224.808411884788 50.419225113344 + -11.349296940172 50.419225113344 365.892528462101 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171393 0.435650 0.435650 -1.042693 + 1 0 1 0 0.039407 -0.919349 -0.919349 1.878106 + 1 0 0 1 -0.124318 -1.352793 -1.352793 2.581267 + + 2 2 0 0 -19.095921 -72.714996 -72.714996 126.334071 + 2 1 1 0 0.316810 -5.220185 -5.220185 10.757181 + 2 1 0 1 -0.144931 -3.261228 -3.261228 6.377525 + 2 0 2 0 -19.285283 -65.500565 -65.500565 111.715848 + 2 0 1 1 -0.181620 15.528383 15.528383 -31.238386 + 2 0 0 2 -20.815754 -21.777967 -21.777967 22.740180 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.415482 -1.310100 0.295938 -0.001239 0.001837 -0.003764 + 2 C 0.142420 -0.014558 0.338955 -0.001511 0.003088 -0.001895 + 3 H -3.076896 -1.632448 -1.661898 -0.004729 -0.002039 -0.003351 + 4 H -3.862841 -0.145329 1.217973 -0.001082 0.001350 -0.002072 + 5 H -2.283682 -3.137191 1.234544 0.003357 0.003485 -0.001831 + 6 C 2.351862 -1.157702 0.673987 -0.000175 0.002403 -0.009909 + 7 H 2.459503 -3.087724 1.317968 -0.004221 0.005852 0.001427 + 8 H 4.086174 -0.094300 0.364316 -0.000753 0.004951 -0.004273 + 9 H -0.077582 1.934933 -2.724707 0.010760 -0.030690 0.007926 + 10 C 0.118384 2.593233 -0.756973 -0.001323 0.003198 0.003725 + 11 H -1.384051 3.776766 0.064205 0.001575 0.003464 0.013560 + 12 H 1.913580 3.598165 -0.542571 -0.000659 0.003100 0.000457 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.358241 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 564.1 + Time prior to 1st pass: 564.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.916D+05 #integrals = 8.811D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3701422887 -2.76D+02 3.35D-04 2.28D-04 564.9 + d= 0,ls=0.0,diis 2 -156.3701852012 -4.29D-05 7.59D-05 3.61D-06 565.2 + d= 0,ls=0.0,diis 3 -156.3701854515 -2.50D-07 3.42D-05 3.21D-06 565.5 + d= 0,ls=0.0,diis 4 -156.3701858843 -4.33D-07 6.75D-06 6.11D-08 565.8 + d= 0,ls=0.0,diis 5 -156.3701858868 -2.47D-09 2.85D-06 4.94D-08 566.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3701858934 -6.62D-09 3.80D-07 1.25D-10 566.4 + d= 0,ls=0.0,diis 7 -156.3701858934 -2.11D-11 1.48D-07 2.18D-11 566.7 + + + Total DFT energy = -156.370185893450 + One electron energy = -445.456910254181 + Coulomb energy = 194.000661749168 + Exchange-Corr. energy = -24.597342389787 + Nuclear repulsion energy = 119.683405001350 + + Numeric. integr. density = 31.999988381159 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009979D+01 + MO Center= 1.2D+00, -6.1D-01, 3.6D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985143 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.058459D-01 + MO Center= 4.0D-02, 4.4D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332760 2 C s 45 0.246401 10 C s + 6 0.230188 1 C s 30 0.196109 6 C s + 11 0.171232 2 C s 10 -0.162394 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.906071D-01 + MO Center= -6.7D-01, 7.4D-02, -7.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508661 1 C s 45 -0.408141 10 C s + 1 -0.166382 1 C s 2 0.157320 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784550D-01 + MO Center= 4.2D-01, 3.5D-02, 6.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414558 6 C s 45 -0.355433 10 C s + 6 -0.213770 1 C s 26 0.172155 6 C s + 25 -0.163658 6 C s 12 0.159024 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.181343D-01 + MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470104 2 C s 30 -0.281039 6 C s + 45 -0.196628 10 C s 6 -0.185788 1 C s + 27 -0.184983 6 C px 43 -0.154349 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.518359D-01 + MO Center= 3.9D-01, -1.9D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.247050 6 C py 3 -0.171639 1 C px + 34 -0.159719 7 H s 32 0.156745 6 C py + 13 0.153305 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.436960D-01 + MO Center= 1.0D-01, -2.3D-02, 7.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209988 1 C py 27 0.200553 6 C px + 12 -0.184589 2 C px 42 -0.176756 10 C px + 23 -0.151745 5 H s 8 0.150230 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.345306D-01 + MO Center= -5.7D-01, 4.9D-01, -2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.253274 10 C pz 5 0.198244 1 C pz + 48 0.184146 10 C pz 38 -0.166066 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.867165D-01 + MO Center= -9.5D-01, 2.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293181 1 C pz 9 0.234314 1 C pz + 44 -0.224810 10 C pz 19 -0.189481 3 H s + 48 -0.180483 10 C pz 20 -0.175305 3 H s + 38 0.152636 9 H s 21 0.151144 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702843D-01 + MO Center= -3.7D-01, -4.3D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.227767 1 C py 23 -0.196032 5 H s + 27 -0.187732 6 C px 8 0.184867 1 C py + 24 -0.183866 5 H s 3 -0.177227 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.607068D-01 + MO Center= 1.0D-01, 7.1D-01, -1.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.276686 10 C px 12 -0.237181 2 C px + 46 0.230327 10 C px 51 0.178988 12 H s + 52 0.176885 12 H s 3 0.174790 1 C px + 27 0.168175 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.334923D-01 + MO Center= 2.1D-01, -6.6D-02, 8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.266883 2 C py 43 -0.243560 10 C py + 47 -0.187701 10 C py 17 0.183946 2 C py + 3 -0.173585 1 C px 4 -0.166347 1 C py + 28 -0.166775 6 C py 35 0.163286 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.409189D-01 + MO Center= 5.4D-01, -2.5D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.360331 6 C pz 29 0.332630 6 C pz + 18 0.303497 2 C pz 14 0.295685 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.676729D-02 + MO Center= 4.5D-01, -2.3D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606224 6 C pz 18 0.586209 2 C pz + 14 0.356574 2 C pz 20 0.337245 3 H s + 29 -0.320752 6 C pz 39 0.295675 9 H s + 22 -0.210532 4 H s 32 -0.209426 6 C py + 50 -0.197966 11 H s 17 0.196838 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.181517D-01 + MO Center= -3.2D-01, 2.3D-01, -1.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244297 1 C s 45 1.209638 10 C s + 22 -0.665542 4 H s 52 -0.656048 12 H s + 24 -0.648624 5 H s 30 0.646683 6 C s + 39 -0.634582 9 H s 50 -0.635694 11 H s + 20 -0.622313 3 H s 37 -0.543087 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.559410D-01 + MO Center= -1.6D-01, 3.8D-01, -8.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.860283 12 H s 46 -0.820134 10 C px + 24 0.748570 5 H s 50 -0.679977 11 H s + 39 -0.648499 9 H s 22 -0.627848 4 H s + 37 0.575680 8 H s 8 0.527199 1 C py + 20 -0.504226 3 H s 7 -0.466640 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.678501D-01 + MO Center= 4.6D-01, -4.8D-01, 2.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.035462 7 H s 37 -0.897616 8 H s + 32 0.743801 6 C py 24 0.697123 5 H s + 8 0.652377 1 C py 52 -0.451817 12 H s + 6 0.415386 1 C s 22 -0.409605 4 H s + 50 0.390981 11 H s 45 -0.387383 10 C s + + Vector 21 Occ=0.000000D+00 E= 1.831760D-01 + MO Center= -8.2D-01, 2.8D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.759264 1 C s 45 -1.560965 10 C s + 20 -0.836162 3 H s 39 0.811620 9 H s + 22 -0.797600 4 H s 24 -0.790205 5 H s + 50 0.716877 11 H s 52 0.694837 12 H s + 7 -0.286580 1 C px 47 -0.275239 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.896454D-01 + MO Center= 1.1D-01, 5.1D-02, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.192844 6 C s 39 0.850728 9 H s + 37 -0.773994 8 H s 35 -0.712771 7 H s + 45 -0.664456 10 C s 48 0.647653 10 C pz + 20 0.643433 3 H s 50 -0.609232 11 H s + 22 -0.604614 4 H s 52 0.512648 12 H s + + Vector 23 Occ=0.000000D+00 E= 1.993977D-01 + MO Center= -2.7D-02, -8.5D-02, 1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.349576 6 C s 35 -0.832976 7 H s + 9 -0.781008 1 C pz 22 0.780673 4 H s + 45 -0.727396 10 C s 20 -0.721555 3 H s + 37 -0.715188 8 H s 50 0.635530 11 H s + 52 0.585117 12 H s 48 -0.569602 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.066238D-01 + MO Center= -9.4D-01, 5.9D-01, -4.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.029339 9 H s 50 1.033680 11 H s + 20 1.019817 3 H s 48 -0.910613 10 C pz + 9 0.865905 1 C pz 22 -0.840492 4 H s + 47 -0.381892 10 C py 45 -0.276638 10 C s + 52 0.257128 12 H s 5 0.225830 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.349565D-01 + MO Center= 1.4D-01, -3.6D-02, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.052804 5 H s 52 -1.017329 12 H s + 46 0.847796 10 C px 35 -0.809529 7 H s + 8 0.737669 1 C py 37 0.691703 8 H s + 22 -0.604195 4 H s 50 0.566053 11 H s + 45 0.557760 10 C s 32 -0.516617 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.538796D-01 + MO Center= -3.5D-01, 1.3D-01, -8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.848992 2 C s 6 -1.106073 1 C s + 45 -1.062572 10 C s 47 1.023159 10 C py + 7 -0.990440 1 C px 30 -0.734851 6 C s + 16 -0.635394 2 C px 8 -0.539410 1 C py + 46 0.333267 10 C px 31 0.312569 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.448986D-01 + MO Center= 2.2D-01, 1.3D-02, 4.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.916639 2 C py 32 -1.302875 6 C py + 7 1.269394 1 C px 16 1.251431 2 C px + 47 1.242033 10 C py 45 -1.193697 10 C s + 37 1.149579 8 H s 6 1.101682 1 C s + 35 -1.089962 7 H s 31 -0.637067 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.321766D-01 + MO Center= 1.0D+00, -4.9D-01, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.911260 6 C s 16 2.683269 2 C px + 31 2.505578 6 C px 15 2.314918 2 C s + 17 -1.390010 2 C py 32 -1.270239 6 C py + 8 0.912176 1 C py 46 -0.792928 10 C px + 18 0.673787 2 C pz 52 0.639419 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.505910D-01 + MO Center= -5.0D-01, 2.6D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.621822 1 C py 46 -0.576876 10 C px + 4 -0.490812 1 C py 42 0.449992 10 C px + 23 0.367148 5 H s 47 -0.355313 10 C py + 51 0.353433 12 H s 27 -0.320560 6 C px + 15 -0.292098 2 C s 43 0.271193 10 C py + + + center of mass + -------------- + x = -0.00134476 y = 0.04836661 z = 0.05410449 + + moments of inertia (a.u.) + ------------------ + 207.179332236851 -14.353017747719 -13.265862371076 + -14.353017747719 225.216996781558 55.137727346327 + -13.265862371076 55.137727346327 368.304801940472 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.169708 0.534751 0.534751 -1.239210 + 1 0 1 0 0.060835 -1.014651 -1.014651 2.090136 + 1 0 0 1 -0.095339 -0.607878 -0.607878 1.120416 + + 2 2 0 0 -19.054426 -72.100647 -72.100647 125.146869 + 2 1 1 0 0.242238 -4.897555 -4.897555 10.037349 + 2 1 0 1 0.011354 -3.874601 -3.874601 7.760556 + 2 0 2 0 -19.199270 -67.047078 -67.047078 114.894886 + 2 0 1 1 -0.429611 17.077203 17.077203 -34.584017 + 2 0 0 2 -20.701442 -22.482400 -22.482400 24.263357 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.389672 -1.342036 0.278320 -0.000769 0.000869 -0.001551 + 2 C 0.155776 -0.024710 0.197711 -0.000611 0.001435 0.000909 + 3 H -3.183713 -1.535021 -1.639228 -0.002446 -0.000997 -0.001777 + 4 H -3.756507 -0.242365 1.386899 -0.000686 0.000825 -0.000854 + 5 H -2.210364 -3.228830 1.095312 0.001366 0.001278 -0.000959 + 6 C 2.349661 -1.151307 0.688139 -0.000085 0.001296 -0.003979 + 7 H 2.436568 -3.086133 1.345784 -0.002300 0.002366 0.000181 + 8 H 4.113071 -0.124795 0.445538 -0.000382 0.002838 -0.002430 + 9 H -0.457401 2.339236 -2.827363 0.004374 -0.013120 0.002208 + 10 C 0.081364 2.619692 -0.844325 0.000069 0.000213 0.002663 + 11 H -1.290220 3.804176 0.170630 0.001307 0.001217 0.005386 + 12 H 1.926584 3.554030 -0.776226 0.000163 0.001782 0.000202 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.370186 + string: sum0,sum0_old= 3.3423653055722438E-002 3.6804209771100452E-002 1 T 0.10000000000000001 4 +@zts 6 0.021046 0.367566 -156.3732432 -156.2222331 -156.3732427 -156.2222331 -156.3276132 + string: Path Energy # 6 + string: 1 -156.37324321769617 + string: 2 -156.37020503110739 + string: 3 -156.35836207133207 + string: 4 -156.31416972068246 + string: 5 -156.22327730716560 + string: 6 -156.22223305448500 + string: 7 -156.31297256597134 + string: 8 -156.35824063801292 + string: 9 -156.37018589344964 + string: 10 -156.37324274697954 + string: iteration # 7 + string: = 2.3170770506542551E-002 + string: = 0.67305788980278280 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 567.3 + Time prior to 1st pass: 567.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.916D+05 #integrals = 8.766D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3706259919 -2.76D+02 2.32D-04 1.01D-04 567.9 + d= 0,ls=0.0,diis 2 -156.3706434905 -1.75D-05 4.87D-05 1.27D-06 568.2 + d= 0,ls=0.0,diis 3 -156.3706436074 -1.17D-07 2.01D-05 9.83D-07 568.5 + d= 0,ls=0.0,diis 4 -156.3706437440 -1.37D-07 1.79D-06 8.09D-09 568.8 + d= 0,ls=0.0,diis 5 -156.3706437451 -1.14D-09 4.92D-07 5.47D-10 569.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3706437451 -4.93D-11 2.56D-07 1.90D-10 569.4 + d= 0,ls=0.0,diis 7 -156.3706437452 -2.32D-11 1.63D-07 1.68D-11 569.7 + + + Total DFT energy = -156.370643745166 + One electron energy = -445.520896631999 + Coulomb energy = 194.033358071145 + Exchange-Corr. energy = -24.599765856617 + Nuclear repulsion energy = 119.716660672305 + + Numeric. integr. density = 31.999987884987 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009989D+01 + MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985127 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.059098D-01 + MO Center= 3.0D-02, 5.1D-02, 2.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332625 2 C s 30 0.245528 6 C s + 6 0.231626 1 C s 45 0.195841 10 C s + 11 0.171278 2 C s 10 -0.162363 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.907314D-01 + MO Center= -2.9D-01, -5.9D-01, 3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506870 1 C s 30 -0.409918 6 C s + 1 -0.165891 1 C s 2 0.156869 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787392D-01 + MO Center= 2.1D-01, 3.8D-01, -1.7D-04, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414713 10 C s 30 -0.354429 6 C s + 6 -0.215503 1 C s 13 0.197768 2 C py + 41 0.172141 10 C s 40 -0.163622 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.184745D-01 + MO Center= 2.8D-02, 4.4D-01, 2.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469727 2 C s 45 -0.281446 10 C s + 43 -0.209000 10 C py 30 -0.194917 6 C s + 6 -0.186488 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.522692D-01 + MO Center= 4.3D-03, 4.9D-01, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.274119 10 C px 12 0.204517 2 C px + 28 0.176970 6 C py 46 0.176804 10 C px + 4 -0.160110 1 C py 49 -0.159321 11 H s + 16 0.150793 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.439137D-01 + MO Center= -8.5D-03, 1.4D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228401 2 C py 43 -0.215322 10 C py + 27 0.207093 6 C px 3 -0.184229 1 C px + 17 0.154613 2 C py 21 0.152878 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.338924D-01 + MO Center= 1.1D-01, -7.5D-01, -5.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.266970 6 C pz 5 0.226781 1 C pz + 33 0.195081 6 C pz 9 0.165847 1 C pz + 38 -0.163193 9 H s 14 0.156519 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.861117D-01 + MO Center= -2.5D-01, -9.4D-01, -6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.299002 1 C pz 29 -0.253801 6 C pz + 9 0.239016 1 C pz 33 -0.204438 6 C pz + 19 -0.188046 3 H s 20 -0.173754 3 H s + 38 0.155847 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703611D-01 + MO Center= -5.7D-01, -1.6D-02, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.277707 1 C py 8 0.219860 1 C py + 21 0.194846 4 H s 42 0.191912 10 C px + 22 0.182539 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.617990D-01 + MO Center= 6.3D-01, -2.4D-01, 4.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.280636 6 C py 13 -0.250590 2 C py + 32 0.227181 6 C py 43 0.225605 10 C py + 36 0.175397 8 H s 37 0.171969 8 H s + 17 -0.157650 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.337035D-01 + MO Center= 1.4D-02, 2.6D-01, 2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294208 2 C px 3 -0.236228 1 C px + 27 -0.228444 6 C px 16 0.203686 2 C px + 7 -0.190781 1 C px 42 -0.180914 10 C px + 31 -0.179251 6 C px 50 0.160988 11 H s + 46 -0.154065 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.409848D-01 + MO Center= 2.4D-02, 6.5D-01, 2.6D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376204 10 C pz 44 0.348324 10 C pz + 18 0.313732 2 C pz 14 0.309405 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.650223D-02 + MO Center= -5.0D-03, 5.6D-01, 2.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.637454 10 C pz 18 0.619946 2 C pz + 14 0.374564 2 C pz 44 -0.339243 10 C pz + 20 0.337013 3 H s 39 0.299521 9 H s + 24 -0.209394 5 H s 35 -0.197885 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.184627D-01 + MO Center= 1.4D-02, -3.7D-01, -1.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248010 1 C s 30 1.206478 6 C s + 24 -0.667290 5 H s 37 -0.662310 8 H s + 22 -0.654178 4 H s 45 0.649629 10 C s + 35 -0.634338 7 H s 39 -0.625587 9 H s + 20 -0.619668 3 H s 52 -0.547563 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.566630D-01 + MO Center= 2.3D-01, -3.2D-01, 3.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.859961 8 H s 22 0.733724 4 H s + 32 -0.725733 6 C py 8 -0.715385 1 C py + 35 -0.689069 7 H s 24 -0.645042 5 H s + 39 -0.638823 9 H s 52 0.585875 12 H s + 20 -0.521678 3 H s 47 -0.458983 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.680776D-01 + MO Center= -2.4D-01, 7.2D-01, 8.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.042868 11 H s 52 -0.894084 12 H s + 46 0.836861 10 C px 22 0.696347 4 H s + 7 0.650021 1 C px 31 0.487820 6 C px + 37 -0.441893 8 H s 6 0.422435 1 C s + 24 -0.418455 5 H s 30 -0.402984 6 C s + + Vector 21 Occ=0.000000D+00 E= 1.836737D-01 + MO Center= -1.8D-01, -8.4D-01, -5.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.758383 1 C s 30 -1.570266 6 C s + 20 -0.840856 3 H s 22 -0.816637 4 H s + 39 0.812018 9 H s 24 -0.764469 5 H s + 35 0.731420 7 H s 37 0.687736 8 H s + 16 0.298894 2 C px 7 -0.283410 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.896320D-01 + MO Center= 1.0D-01, 7.5D-02, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.207003 10 C s 39 0.851418 9 H s + 52 -0.768737 12 H s 50 -0.735650 11 H s + 33 0.728094 6 C pz 30 -0.701248 6 C s + 20 0.633119 3 H s 9 0.613946 1 C pz + 24 -0.614489 5 H s 35 -0.575265 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.000791D-01 + MO Center= -1.6D-01, 7.0D-02, 1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.337107 10 C s 50 -0.820738 11 H s + 9 -0.815110 1 C pz 24 0.785931 5 H s + 20 -0.746404 3 H s 30 -0.704670 6 C s + 52 -0.706008 12 H s 35 0.630450 7 H s + 33 -0.592765 6 C pz 37 0.571227 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.065627D-01 + MO Center= 8.1D-02, -1.1D+00, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.046783 7 H s 39 -1.038686 9 H s + 20 0.996549 3 H s 33 -0.994092 6 C pz + 9 0.884533 1 C pz 24 -0.842547 5 H s + 30 -0.275005 6 C s 37 0.257061 8 H s + 29 -0.252121 6 C pz 5 0.228437 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354193D-01 + MO Center= 2.8D-02, 2.0D-01, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.042295 4 H s 37 -1.030620 8 H s + 32 0.909257 6 C py 8 -0.819361 1 C py + 50 -0.798268 11 H s 52 0.703452 12 H s + 46 -0.635130 10 C px 24 -0.605238 5 H s + 35 0.572438 7 H s 30 0.539744 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.541754D-01 + MO Center= -8.5D-02, -3.4D-01, -9.5D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.857620 2 C s 6 -1.122107 1 C s + 30 -1.061404 6 C s 31 1.063972 6 C px + 7 -0.976915 1 C px 45 -0.730606 10 C s + 17 -0.702297 2 C py 8 -0.568338 1 C py + 47 0.373837 10 C py 37 -0.299068 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.454415D-01 + MO Center= 9.1D-02, 2.2D-01, 1.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.346406 2 C px 46 -1.483065 10 C px + 30 -1.183213 6 C s 52 1.148334 12 H s + 6 1.103842 1 C s 50 -1.087677 11 H s + 32 -0.976830 6 C py 31 0.959239 6 C px + 7 0.940529 1 C px 8 0.932396 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.319744D-01 + MO Center= 5.1D-02, 1.2D+00, 2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.098656 2 C py 45 -2.913692 10 C s + 47 2.853421 10 C py 15 2.312190 2 C s + 31 -0.880736 6 C px 7 0.866467 1 C px + 37 0.638732 8 H s 22 0.602883 4 H s + 6 0.482816 1 C s 30 0.421682 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.508384D-01 + MO Center= -4.7D-02, -5.3D-01, 2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.595387 6 C px 8 0.505537 1 C py + 7 -0.463750 1 C px 27 -0.466004 6 C px + 3 0.411184 1 C px 21 -0.368151 4 H s + 36 -0.353803 8 H s 43 0.351605 10 C py + 4 -0.320823 1 C py 32 0.313589 6 C py + + + center of mass + -------------- + x = -0.00779181 y = 0.05247006 z = 0.05098414 + + moments of inertia (a.u.) + ------------------ + 199.712534825453 -4.204759815662 18.032152217269 + -4.204759815662 213.744371270388 -0.393715231479 + 18.032152217269 -0.393715231479 386.895671628880 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022937 0.147231 0.147231 -0.317400 + 1 0 1 0 -0.197323 -0.221930 -0.221930 0.246538 + 1 0 0 1 -0.058075 -0.694604 -0.694604 1.331134 + + 2 2 0 0 -18.874394 -75.162166 -75.162166 131.449938 + 2 1 1 0 0.094316 -1.296555 -1.296555 2.687427 + 2 1 0 1 -0.140464 5.662532 5.662532 -11.465527 + 2 0 2 0 -19.266900 -69.660881 -69.660881 120.054862 + 2 0 1 1 -0.129207 -0.114658 -0.114658 0.100109 + 2 0 0 2 -20.814933 -16.683000 -16.683000 12.551067 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.448624 -1.239764 0.262123 0.000765 -0.001267 -0.001032 + 2 C -0.008577 0.256174 0.150318 0.000429 -0.000461 0.001933 + 3 H -2.756306 -2.273295 -1.519832 -0.001467 -0.001722 -0.001154 + 4 H -4.060062 0.010661 0.571810 0.002193 0.000258 -0.000855 + 5 H -2.378971 -2.659721 1.772738 0.000499 -0.001158 -0.000867 + 6 C 2.326509 -1.329511 -0.194588 -0.000498 0.001146 0.002221 + 7 H 2.472772 -2.808660 1.252759 0.000870 0.001693 0.003612 + 8 H 4.060351 -0.204159 -0.158416 0.000818 -0.000837 0.000583 + 9 H 2.102895 -2.159390 -2.079948 -0.007941 0.009068 -0.000660 + 10 C 0.111047 2.765497 0.036933 0.001247 -0.001334 -0.002633 + 11 H -1.566006 3.929199 0.164764 0.000833 -0.002824 0.000541 + 12 H 1.925795 3.697521 -0.201457 0.002251 -0.002562 -0.001690 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.370644 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 570.4 + Time prior to 1st pass: 570.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.932D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3603325085 -2.77D+02 4.93D-04 4.22D-04 571.1 + d= 0,ls=0.0,diis 2 -156.3604056716 -7.32D-05 1.43D-04 1.52D-05 571.4 + d= 0,ls=0.0,diis 3 -156.3604053113 3.60D-07 6.89D-05 2.06D-05 571.7 + d= 0,ls=0.0,diis 4 -156.3604079157 -2.60D-06 1.57D-05 8.19D-07 572.0 + d= 0,ls=0.0,diis 5 -156.3604080116 -9.59D-08 4.53D-06 8.20D-08 572.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3604080226 -1.10D-08 8.69D-07 8.95D-10 572.6 + d= 0,ls=0.0,diis 7 -156.3604080227 -1.40D-10 3.53D-07 1.02D-10 572.8 + + + Total DFT energy = -156.360408022700 + One electron energy = -446.466268012138 + Coulomb energy = 194.511016675642 + Exchange-Corr. energy = -24.605655417790 + Nuclear repulsion energy = 120.200498731586 + + Numeric. integr. density = 31.999973467625 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009759D+01 + MO Center= 5.9D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985208 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.102981D-01 + MO Center= 6.3D-02, 4.9D-02, 3.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339020 2 C s 30 0.252852 6 C s + 6 0.219409 1 C s 45 0.186559 10 C s + 11 0.168929 2 C s 10 -0.162540 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.919482D-01 + MO Center= -4.9D-01, -5.4D-01, 7.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536925 1 C s 30 -0.356128 6 C s + 1 -0.175710 1 C s 2 0.166230 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.773194D-01 + MO Center= 3.4D-01, 3.9D-01, 7.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412785 10 C s 30 0.395782 6 C s + 13 -0.196085 2 C py 41 -0.170029 10 C s + 40 0.162405 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.165431D-01 + MO Center= 5.7D-02, 4.0D-01, 4.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477026 2 C s 45 -0.280881 10 C s + 30 -0.207025 6 C s 43 -0.202520 10 C py + 6 -0.187193 1 C s 27 -0.153722 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.535407D-01 + MO Center= 7.2D-02, 2.8D-01, 6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.250284 10 C px 12 0.185342 2 C px + 28 0.170046 6 C py 46 0.160277 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.445054D-01 + MO Center= 3.8D-02, 1.7D-01, 6.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.218880 2 C py 43 -0.216111 10 C py + 27 0.203237 6 C px 3 -0.178159 1 C px + 36 0.151697 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.379212D-01 + MO Center= 1.0D-01, -4.8D-01, -5.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.254133 6 C pz 5 0.184720 1 C pz + 33 0.180681 6 C pz 38 -0.176144 9 H s + 39 -0.156324 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.886949D-01 + MO Center= -5.1D-01, -8.3D-01, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.313819 1 C pz 9 0.250441 1 C pz + 29 -0.213918 6 C pz 19 -0.211103 3 H s + 20 -0.198297 3 H s 33 -0.174098 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.722736D-01 + MO Center= -5.7D-01, 7.0D-03, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.285565 1 C py 8 0.225106 1 C py + 42 0.197459 10 C px 21 0.176045 4 H s + 23 -0.167522 5 H s 24 -0.165174 5 H s + 22 0.161821 4 H s 51 0.155373 12 H s + 52 0.154313 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.577423D-01 + MO Center= 6.7D-01, -3.3D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.262958 6 C py 13 -0.224423 2 C py + 32 0.212963 6 C py 37 0.197773 8 H s + 43 0.195543 10 C py 36 0.194057 8 H s + 3 0.170605 1 C px 35 -0.154985 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.303179D-01 + MO Center= 7.3D-02, 2.2D-01, 4.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.288846 2 C px 3 -0.214420 1 C px + 27 -0.213151 6 C px 16 0.204077 2 C px + 7 -0.177367 1 C px 28 0.171658 6 C py + 42 -0.169279 10 C px 50 0.168628 11 H s + 31 -0.165501 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.379257D-01 + MO Center= 3.1D-02, 6.7D-01, 3.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.372888 10 C pz 44 0.346140 10 C pz + 18 0.318385 2 C pz 14 0.307438 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.478917D-02 + MO Center= -3.9D-02, 5.6D-01, 3.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.623496 2 C pz 48 -0.625453 10 C pz + 20 0.404769 3 H s 14 0.372788 2 C pz + 39 0.338072 9 H s 44 -0.329061 10 C pz + 6 -0.159672 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.161750D-01 + MO Center= 7.4D-02, -4.5D-01, -4.5D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.219333 1 C s 30 1.194102 6 C s + 24 -0.715001 5 H s 39 -0.668124 9 H s + 35 -0.664415 7 H s 37 -0.599686 8 H s + 45 0.599249 10 C s 22 -0.590979 4 H s + 20 -0.586663 3 H s 52 -0.544160 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.556310D-01 + MO Center= 4.1D-01, -1.7D-01, 6.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.903990 8 H s 22 0.761726 4 H s + 32 -0.700806 6 C py 35 -0.691578 7 H s + 52 0.665899 12 H s 8 -0.652372 1 C py + 39 -0.643069 9 H s 24 -0.547687 5 H s + 45 -0.507481 10 C s 31 -0.471316 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.696614D-01 + MO Center= -3.5D-01, 7.2D-01, 1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.094458 11 H s 46 0.826658 10 C px + 52 -0.825293 12 H s 22 0.810584 4 H s + 7 0.711440 1 C px 31 0.436860 6 C px + 37 -0.425522 8 H s 35 0.409495 7 H s + 24 -0.379706 5 H s 16 0.337078 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.822677D-01 + MO Center= 3.5D-02, -1.4D-01, -2.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.979491 10 C s 39 0.890564 9 H s + 33 0.759158 6 C pz 52 -0.735240 12 H s + 20 0.712439 3 H s 35 -0.666626 7 H s + 24 -0.659210 5 H s 9 0.637533 1 C pz + 30 -0.580828 6 C s 50 -0.565236 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.827168D-01 + MO Center= -2.9D-01, -8.9D-01, -8.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.839968 1 C s 30 -1.444955 6 C s + 24 -0.928173 5 H s 20 -0.903056 3 H s + 39 0.860723 9 H s 22 -0.650871 4 H s + 37 0.612619 8 H s 35 0.588352 7 H s + 16 0.295536 2 C px 8 -0.270085 1 C py + + Vector 23 Occ=0.000000D+00 E= 2.024613D-01 + MO Center= 5.7D-02, 2.9D-01, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.447042 10 C s 30 -0.950697 6 C s + 50 -0.911034 11 H s 52 -0.762649 12 H s + 37 0.734051 8 H s 9 -0.710186 1 C pz + 20 -0.668266 3 H s 35 0.635925 7 H s + 24 0.631063 5 H s 33 -0.561826 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.091002D-01 + MO Center= -7.8D-02, -1.0D+00, -1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.093567 3 H s 35 0.975257 7 H s + 9 0.940183 1 C pz 39 -0.944190 9 H s + 33 -0.903872 6 C pz 24 -0.725072 5 H s + 30 -0.525904 6 C s 22 -0.468269 4 H s + 37 0.451728 8 H s 15 0.369371 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.343111D-01 + MO Center= -5.1D-02, 1.6D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.011243 4 H s 37 -0.931879 8 H s + 32 0.920188 6 C py 50 -0.885840 11 H s + 8 -0.801237 1 C py 24 -0.738683 5 H s + 35 0.721510 7 H s 46 -0.646793 10 C px + 30 0.637152 6 C s 52 0.637814 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.591296D-01 + MO Center= -1.4D-01, -3.3D-01, 1.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.849178 2 C s 6 -1.148105 1 C s + 31 1.101611 6 C px 30 -1.041039 6 C s + 7 -0.950803 1 C px 45 -0.733542 10 C s + 17 -0.693883 2 C py 8 -0.668190 1 C py + 37 -0.418564 8 H s 47 0.388314 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.436939D-01 + MO Center= 1.6D-01, 2.4D-01, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.311589 2 C px 46 -1.472220 10 C px + 30 -1.226435 6 C s 52 1.188368 12 H s + 6 1.066552 1 C s 50 -1.059949 11 H s + 31 1.007907 6 C px 32 -0.926631 6 C py + 8 0.920436 1 C py 7 0.882153 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.214465D-01 + MO Center= 5.5D-02, 1.2D+00, 2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.085495 2 C py 45 -2.956137 10 C s + 47 2.781182 10 C py 15 2.302032 2 C s + 7 0.867628 1 C px 31 -0.838710 6 C px + 37 0.606029 8 H s 22 0.537432 4 H s + 6 0.531288 1 C s 30 0.379666 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.523446D-01 + MO Center= -7.1D-02, -5.2D-01, 5.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.630109 6 C px 8 0.571199 1 C py + 27 -0.463665 6 C px 7 -0.403920 1 C px + 3 0.389242 1 C px 21 -0.366381 4 H s + 43 0.359107 10 C py 36 -0.344729 8 H s + 4 -0.335396 1 C py 15 0.292135 2 C s + + + center of mass + -------------- + x = -0.01561667 y = 0.06762849 z = 0.10185119 + + moments of inertia (a.u.) + ------------------ + 197.741309911998 -8.654030202886 16.256891081523 + -8.654030202886 211.418939843683 2.723213169391 + 16.256891081523 2.723213169391 382.181774193916 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.036907 0.279543 0.279543 -0.595994 + 1 0 1 0 -0.195875 -0.499573 -0.499573 0.803271 + 1 0 0 1 -0.098341 -1.415189 -1.415189 2.732037 + + 2 2 0 0 -18.906475 -74.285166 -74.285166 129.663857 + 2 1 1 0 0.201348 -2.746202 -2.746202 5.693751 + 2 1 0 1 -0.042408 5.126677 5.126677 -10.295761 + 2 0 2 0 -19.485727 -68.927039 -68.927039 118.368350 + 2 0 1 1 -0.336585 0.826711 0.826711 -1.990007 + 2 0 0 2 -20.780368 -16.810775 -16.810775 12.841182 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.439338 -1.273529 0.293199 0.001566 -0.002582 -0.002767 + 2 C -0.027225 0.273892 0.296405 0.001392 -0.002054 0.000825 + 3 H -2.781235 -2.137050 -1.579859 -0.003326 -0.003677 -0.002807 + 4 H -4.043206 -0.065162 0.744031 0.005004 0.000811 -0.001449 + 5 H -2.329153 -2.842616 1.645318 0.000957 -0.002319 -0.001701 + 6 C 2.309963 -1.266166 -0.122416 0.000663 -0.000563 0.003672 + 7 H 2.411432 -2.916373 1.135485 0.001682 0.002602 0.010785 + 8 H 4.059836 -0.186256 0.083529 0.001500 -0.002042 0.000941 + 9 H 1.961440 -1.634701 -2.135961 -0.018900 0.022791 0.000477 + 10 C 0.110430 2.766701 0.029470 0.002850 -0.003207 -0.007354 + 11 H -1.550534 3.944563 0.127292 0.002144 -0.005482 0.002471 + 12 H 1.952447 3.635476 -0.267745 0.004466 -0.004277 -0.003094 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.360408 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 573.5 + Time prior to 1st pass: 573.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.946D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3188189179 -2.77D+02 8.04D-04 1.10D-03 574.1 + d= 0,ls=0.0,diis 2 -156.3190204585 -2.02D-04 3.69D-04 1.83D-04 574.5 + d= 0,ls=0.0,diis 3 -156.3190281477 -7.69D-06 1.74D-04 1.31D-04 574.7 + d= 0,ls=0.0,diis 4 -156.3190444380 -1.63D-05 4.17D-05 6.41D-06 575.0 + d= 0,ls=0.0,diis 5 -156.3190452204 -7.82D-07 1.26D-05 4.81D-07 575.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3190452870 -6.66D-08 2.42D-06 8.76D-09 575.6 + d= 0,ls=0.0,diis 7 -156.3190452883 -1.30D-09 9.67D-07 7.41D-10 575.9 + + + Total DFT energy = -156.319045288281 + One electron energy = -447.191034590377 + Coulomb energy = 194.845356420656 + Exchange-Corr. energy = -24.587592147808 + Nuclear repulsion energy = 120.614225029248 + + Numeric. integr. density = 32.000027485371 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009303D+01 + MO Center= 5.1D-02, 1.5D+00, -3.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985408 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.223604D-01 + MO Center= 1.1D-01, 4.7D-02, 1.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.368349 2 C s 30 0.253711 6 C s + 6 0.192478 1 C s 10 -0.164232 2 C s + 11 0.163517 2 C s 45 0.162770 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.960755D-01 + MO Center= -6.6D-01, -5.0D-01, 9.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560385 1 C s 30 -0.296712 6 C s + 1 -0.183183 1 C s 2 0.173204 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.739585D-01 + MO Center= 3.6D-01, 4.7D-01, 1.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.421249 10 C s 30 0.401018 6 C s + 13 -0.198867 2 C py 41 -0.170583 10 C s + 40 0.164046 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.175050D-01 + MO Center= 2.4D-01, 2.4D-01, 7.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.475441 2 C s 45 -0.277337 10 C s + 30 -0.252845 6 C s 6 -0.182724 1 C s + 43 -0.181972 10 C py 27 -0.167250 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.670409D-01 + MO Center= 2.4D-01, -2.1D-01, -9.5D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.185249 6 C pz 42 -0.169770 10 C px + 34 0.152289 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.450230D-01 + MO Center= -4.3D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.229107 10 C py 13 0.222256 2 C py + 3 -0.187422 1 C px 27 0.181479 6 C px + 45 -0.168983 10 C s 17 0.164937 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.333055D-01 + MO Center= -2.2D-01, 8.8D-02, 2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.215573 10 C px 5 0.171165 1 C pz + 29 0.159893 6 C pz 23 0.151750 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.936950D-01 + MO Center= -7.3D-01, -5.7D-01, -9.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.300568 1 C pz 9 0.240360 1 C pz + 19 -0.213291 3 H s 20 -0.200595 3 H s + 29 -0.162371 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.738931D-01 + MO Center= -4.0D-01, 9.6D-02, 1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.269964 1 C py 42 0.222904 10 C px + 8 0.212824 1 C py 23 -0.185827 5 H s + 24 -0.182744 5 H s 51 0.171753 12 H s + 52 0.168368 12 H s 46 0.161256 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.531979D-01 + MO Center= 5.0D-01, -3.7D-01, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.229711 1 C px 37 0.212442 8 H s + 28 0.211366 6 C py 36 0.196741 8 H s + 13 -0.181179 2 C py 27 0.180967 6 C px + 7 0.176535 1 C px 32 0.171304 6 C py + 35 -0.154642 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.223177D-01 + MO Center= 2.4D-01, 3.2D-02, 1.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.260241 2 C px 28 0.205642 6 C py + 16 0.199925 2 C px 27 -0.176454 6 C px + 32 0.160665 6 C py 3 -0.154206 1 C px + 29 0.152496 6 C pz 50 0.152974 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.245281D-01 + MO Center= 1.3D-01, 6.5D-01, -3.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376157 10 C pz 44 0.342540 10 C pz + 18 0.314181 2 C pz 14 0.280161 2 C pz + 33 -0.174791 6 C pz 29 -0.170309 6 C pz + 39 0.154364 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.177419D-02 + MO Center= -8.3D-02, 5.5D-01, -1.5D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.663830 2 C pz 48 -0.599896 10 C pz + 20 0.447689 3 H s 14 0.377338 2 C pz + 39 0.357616 9 H s 44 -0.309023 10 C pz + 6 -0.202566 1 C s 9 0.163007 1 C pz + 37 -0.155128 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.016284D-01 + MO Center= 4.6D-01, -6.8D-01, -2.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.211067 6 C s 39 -0.942587 9 H s + 6 0.883164 1 C s 35 -0.734980 7 H s + 24 -0.623212 5 H s 20 -0.469954 3 H s + 45 0.420575 10 C s 15 0.383318 2 C s + 52 -0.382905 12 H s 37 -0.352016 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.448120D-01 + MO Center= 2.1D-01, 1.8D-01, 4.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.976331 4 H s 6 0.963617 1 C s + 37 -0.893481 8 H s 52 -0.700622 12 H s + 39 0.635531 9 H s 45 0.589631 10 C s + 31 0.502635 6 C px 32 0.482533 6 C py + 47 0.464788 10 C py 50 -0.407876 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.668623D-01 + MO Center= 2.1D-01, 2.5D-01, 7.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.976420 11 H s 35 0.797480 7 H s + 37 -0.668421 8 H s 46 0.668574 10 C px + 39 -0.634309 9 H s 33 -0.626548 6 C pz + 52 -0.597185 12 H s 7 0.532503 1 C px + 22 0.530076 4 H s 32 0.468172 6 C py + + Vector 21 Occ=0.000000D+00 E= 1.709319D-01 + MO Center= -3.9D-01, -3.7D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.134953 5 H s 22 -0.765629 4 H s + 52 0.766065 12 H s 39 -0.761261 9 H s + 30 0.659304 6 C s 8 0.598096 1 C py + 7 -0.579388 1 C px 33 -0.485298 6 C pz + 46 -0.464949 10 C px 9 -0.458419 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.789767D-01 + MO Center= -5.7D-01, -5.4D-01, -8.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.798138 1 C s 20 -1.160721 3 H s + 24 -0.859890 5 H s 30 -0.827593 6 C s + 45 -0.686811 10 C s 35 0.633010 7 H s + 52 0.544539 12 H s 50 0.499818 11 H s + 37 0.468910 8 H s 22 -0.429827 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.009835D-01 + MO Center= 8.6D-01, 4.2D-01, 1.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.421842 6 C s 45 -1.403091 10 C s + 37 -1.066059 8 H s 50 0.934096 11 H s + 35 -0.839762 7 H s 52 0.818189 12 H s + 33 0.642869 6 C pz 17 0.417265 2 C py + 15 -0.371569 2 C s 47 -0.363884 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.099388D-01 + MO Center= -9.1D-01, -6.0D-01, -1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.299041 3 H s 9 1.147155 1 C pz + 22 -0.887451 4 H s 24 -0.654545 5 H s + 45 -0.653371 10 C s 39 -0.630145 9 H s + 15 0.540124 2 C s 35 0.537270 7 H s + 33 -0.478157 6 C pz 30 -0.415491 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.354346D-01 + MO Center= -1.4D-01, 1.3D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.007072 11 H s 32 -0.915994 6 C py + 22 -0.895543 4 H s 24 0.841731 5 H s + 35 -0.840449 7 H s 8 0.766219 1 C py + 37 0.727149 8 H s 46 0.682196 10 C px + 30 -0.634863 6 C s 52 -0.596730 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.568720D-01 + MO Center= -2.4D-01, -3.5D-01, 8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.789158 2 C s 6 -1.207561 1 C s + 31 1.083145 6 C px 7 -0.944230 1 C px + 30 -0.914103 6 C s 8 -0.734149 1 C py + 17 -0.700264 2 C py 45 -0.672933 10 C s + 37 -0.466461 8 H s 47 0.390245 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.378244D-01 + MO Center= 2.2D-01, 3.0D-01, -3.5D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.231713 2 C px 46 -1.456567 10 C px + 30 -1.291198 6 C s 52 1.208976 12 H s + 31 1.061932 6 C px 50 -1.041860 11 H s + 6 1.021231 1 C s 8 0.892198 1 C py + 32 -0.874625 6 C py 7 0.802966 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.075896D-01 + MO Center= 5.2D-02, 1.2D+00, -9.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.998722 2 C py 45 -2.948462 10 C s + 47 2.669255 10 C py 15 2.301176 2 C s + 7 0.840985 1 C px 31 -0.757299 6 C px + 37 0.562354 8 H s 6 0.549969 1 C s + 48 -0.473557 10 C pz 22 0.447809 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.496804D-01 + MO Center= -5.9D-02, -6.0D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.701762 6 C px 8 0.603116 1 C py + 27 -0.455203 6 C px 3 0.420340 1 C px + 7 -0.419668 1 C px 21 -0.350861 4 H s + 15 0.332825 2 C s 43 0.331855 10 C py + 36 -0.330101 8 H s 4 -0.313402 1 C py + + + center of mass + -------------- + x = -0.02587228 y = 0.09216244 z = 0.10807193 + + moments of inertia (a.u.) + ------------------ + 195.805669813948 -11.898309843835 13.560942770721 + -11.898309843835 209.780299125810 8.426437157511 + 13.560942770721 8.426437157511 378.457968047597 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.089005 0.483696 0.483696 -1.056397 + 1 0 1 0 -0.197247 -1.011947 -1.011947 1.826648 + 1 0 0 1 -0.057265 -1.519468 -1.519468 2.981670 + + 2 2 0 0 -19.055210 -73.565705 -73.565705 128.076201 + 2 1 1 0 0.411828 -3.915103 -3.915103 8.242034 + 2 1 0 1 0.226009 4.256873 4.256873 -8.287737 + 2 0 2 0 -19.853754 -68.283138 -68.283138 116.712522 + 2 0 1 1 -0.636238 2.530185 2.530185 -5.696607 + 2 0 0 2 -20.861208 -16.844179 -16.844179 12.827150 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.432683 -1.292463 0.294739 0.002668 -0.004581 -0.005347 + 2 C -0.042612 0.295118 0.348547 0.007139 -0.010177 -0.016443 + 3 H -2.876717 -1.996974 -1.624389 -0.004779 -0.004364 -0.003451 + 4 H -3.991609 -0.113486 0.923528 0.008242 0.001464 -0.001524 + 5 H -2.267586 -2.968609 1.507074 0.000563 -0.003500 -0.001773 + 6 C 2.314120 -1.217734 -0.070712 0.006094 -0.008813 0.006142 + 7 H 2.379755 -2.968753 1.111342 0.004520 -0.003343 0.029249 + 8 H 4.065950 -0.163811 0.272541 0.004846 -0.001785 0.003218 + 9 H 1.614698 -0.880436 -2.080306 -0.045547 0.053326 0.003606 + 10 C 0.096368 2.773771 -0.059595 0.004588 -0.004222 -0.018087 + 11 H -1.547440 3.944143 0.125735 0.005662 -0.009120 0.007076 + 12 H 1.955400 3.622417 -0.331730 0.006006 -0.004884 -0.002664 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.319045 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 576.6 + Time prior to 1st pass: 576.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.944D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2255331670 -2.76D+02 8.40D-04 6.69D-04 577.3 + d= 0,ls=0.0,diis 2 -156.2256985043 -1.65D-04 3.05D-04 3.31D-05 577.7 + d= 0,ls=0.0,diis 3 -156.2256885424 9.96D-06 2.05D-04 1.09D-04 577.9 + d= 0,ls=0.0,diis 4 -156.2257042774 -1.57D-05 4.08D-05 4.64D-06 578.2 + d= 0,ls=0.0,diis 5 -156.2257049487 -6.71D-07 1.30D-05 2.72D-07 578.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2257049859 -3.72D-08 3.30D-06 2.17D-08 578.9 + d= 0,ls=0.0,diis 7 -156.2257049893 -3.37D-09 1.21D-06 7.70D-10 579.1 + + + Total DFT energy = -156.225704989288 + One electron energy = -446.073069872573 + Coulomb energy = 194.196878151772 + Exchange-Corr. energy = -24.522563886306 + Nuclear repulsion energy = 120.173050617819 + + Numeric. integr. density = 31.999993338472 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009020D+01 + MO Center= 5.1D-02, 1.5D+00, -1.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985556 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.403358D-01 + MO Center= 1.2D-01, 5.3D-02, -4.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450732 2 C s 30 0.182166 6 C s + 6 0.175260 1 C s 10 -0.174072 2 C s + 11 0.164495 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.023566D-01 + MO Center= -8.0D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.571157 1 C s 30 -0.201452 6 C s + 1 -0.187987 1 C s 2 0.178408 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.658428D-01 + MO Center= 4.4D-01, 4.2D-01, 5.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.408484 10 C s 30 0.402064 6 C s + 13 -0.201054 2 C py 41 -0.161842 10 C s + 40 0.157664 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.316174D-01 + MO Center= 4.8D-01, 9.9D-02, 9.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460052 2 C s 30 -0.331068 6 C s + 45 -0.295457 10 C s 6 -0.164457 1 C s + 27 -0.156211 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.753885D-01 + MO Center= -1.2D-01, -1.2D-01, -2.7D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.176609 2 C px 42 0.171842 10 C px + 15 -0.165085 2 C s 3 -0.152923 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.484070D-01 + MO Center= -5.5D-02, 1.5D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207860 2 C py 43 -0.203899 10 C py + 45 -0.192523 10 C s 27 0.190938 6 C px + 4 0.180396 1 C py 17 0.172487 2 C py + 3 -0.155738 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.310857D-01 + MO Center= -6.3D-01, -2.3D-01, 4.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.282860 1 C pz 9 0.221974 1 C pz + 19 -0.155906 3 H s 42 0.150524 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.838499D-01 + MO Center= -5.2D-01, 2.8D-02, 5.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.235018 10 C py 13 0.220719 2 C py + 4 -0.193496 1 C py 21 -0.171970 4 H s + 22 -0.169348 4 H s 8 -0.154524 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.754436D-01 + MO Center= 5.7D-02, 1.4D-01, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.242837 10 C px 4 0.193921 1 C py + 46 0.176062 10 C px 28 -0.169319 6 C py + 8 0.155392 1 C py 51 0.154435 12 H s + 23 -0.150385 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.586375D-01 + MO Center= 2.1D-01, -1.1D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.218586 1 C px 7 0.170785 1 C px + 37 0.169517 8 H s 28 0.163151 6 C py + 12 -0.160045 2 C px 13 -0.156879 2 C py + 36 0.154265 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.388447D-01 + MO Center= 1.0D-01, -8.1D-02, -5.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230315 2 C px 39 -0.194780 9 H s + 14 0.181182 2 C pz 27 -0.179265 6 C px + 16 0.172419 2 C px 28 0.163682 6 C py + 18 0.157715 2 C pz 5 -0.151867 1 C pz + + Vector 16 Occ=2.000000D+00 E=-1.732883D-01 + MO Center= 5.4D-01, 4.2D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.430997 10 C pz 33 -0.389482 6 C pz + 44 0.339333 10 C pz 29 -0.285808 6 C pz + 18 0.187817 2 C pz 39 0.176104 9 H s + 30 0.165437 6 C s + + Vector 17 Occ=0.000000D+00 E= 7.736584D-03 + MO Center= 6.3D-01, 4.2D-02, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.676367 9 H s 30 0.630464 6 C s + 33 -0.491789 6 C pz 48 -0.427909 10 C pz + 45 0.314284 10 C s 29 -0.280163 6 C pz + 35 -0.265799 7 H s 44 -0.257727 10 C pz + 18 0.236937 2 C pz 38 -0.204522 9 H s + + Vector 18 Occ=0.000000D+00 E= 3.505516D-02 + MO Center= 4.6D-02, 6.9D-02, -5.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.988818 9 H s 18 0.749891 2 C pz + 20 0.532941 3 H s 14 0.368450 2 C pz + 15 -0.343648 2 C s 48 -0.335832 10 C pz + 6 -0.277117 1 C s 9 0.194997 1 C pz + 30 -0.156300 6 C s + + Vector 19 Occ=0.000000D+00 E= 1.279371D-01 + MO Center= -3.2D-01, -1.4D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.385379 1 C s 24 -0.856331 5 H s + 22 -0.847060 4 H s 37 -0.661309 8 H s + 52 -0.658850 12 H s 45 0.603905 10 C s + 30 0.562667 6 C s 47 0.490912 10 C py + 35 -0.477198 7 H s 50 -0.473955 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.602277D-01 + MO Center= -7.2D-02, -8.1D-01, 4.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.022996 7 H s 24 0.940109 5 H s + 8 0.864363 1 C py 22 -0.853285 4 H s + 32 0.777492 6 C py 37 -0.740736 8 H s + 6 0.386522 1 C s 33 -0.380156 6 C pz + 15 -0.303633 2 C s 9 -0.266023 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.646483D-01 + MO Center= -4.2D-01, 3.8D-01, 2.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.946166 11 H s 7 0.815251 1 C px + 52 -0.812234 12 H s 22 0.795025 4 H s + 46 0.746140 10 C px 24 -0.653679 5 H s + 35 0.481499 7 H s 6 0.465510 1 C s + 15 -0.404790 2 C s 16 0.395631 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.768657D-01 + MO Center= -3.1D-01, -3.1D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.721993 1 C s 20 -1.155843 3 H s + 30 -0.802780 6 C s 52 0.708977 12 H s + 37 0.696075 8 H s 45 -0.684027 10 C s + 24 -0.675217 5 H s 22 -0.524268 4 H s + 35 0.524464 7 H s 31 -0.391226 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.997838D-01 + MO Center= 6.9D-01, -8.5D-02, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.714770 6 C s 45 -1.030654 10 C s + 37 -1.000693 8 H s 35 -0.939343 7 H s + 50 0.716422 11 H s 15 -0.657875 2 C s + 52 0.660982 12 H s 20 -0.639623 3 H s + 9 -0.549469 1 C pz 17 0.394602 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.062239D-01 + MO Center= -9.0D-01, 1.7D-01, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.393257 10 C s 20 -1.181194 3 H s + 9 -1.074952 1 C pz 50 -0.843084 11 H s + 22 0.797568 4 H s 52 -0.680918 12 H s + 24 0.637303 5 H s 15 -0.516856 2 C s + 18 0.434189 2 C pz 39 0.395661 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.415095D-01 + MO Center= -3.4D-01, -6.9D-02, 1.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.625089 2 C s 6 -1.025833 1 C s + 7 -1.005288 1 C px 30 -0.822308 6 C s + 31 0.806938 6 C px 50 0.802823 11 H s + 45 -0.790736 10 C s 46 0.576285 10 C px + 17 -0.517925 2 C py 24 0.449554 5 H s + + Vector 26 Occ=0.000000D+00 E= 2.444927D-01 + MO Center= 2.6D-01, 6.1D-02, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.010743 8 H s 35 0.987652 7 H s + 8 -0.872686 1 C py 32 0.852948 6 C py + 15 0.840879 2 C s 50 -0.801570 11 H s + 22 0.792575 4 H s 52 0.789148 12 H s + 24 -0.673803 5 H s 46 -0.666690 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.463888D-01 + MO Center= 3.3D-01, 1.7D-01, 7.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.314125 2 C px 30 -1.359794 6 C s + 46 -1.331308 10 C px 32 -1.192909 6 C py + 15 1.126533 2 C s 31 1.037328 6 C px + 52 1.021157 12 H s 50 -0.988918 11 H s + 6 0.941731 1 C s 7 0.853185 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.999484D-01 + MO Center= 1.4D-01, 9.4D-01, -3.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.831638 2 C py 45 -2.431215 10 C s + 47 2.371655 10 C py 15 1.559510 2 C s + 31 -1.172521 6 C px 37 0.748552 8 H s + 7 0.705803 1 C px 30 0.688621 6 C s + 52 -0.495440 12 H s 22 0.475597 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.463680D-01 + MO Center= -2.0D-01, -4.0D-01, 4.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.548948 1 C py 31 0.482578 6 C px + 7 -0.466329 1 C px 27 -0.414046 6 C px + 47 -0.414811 10 C py 43 0.409285 10 C py + 3 0.406158 1 C px 21 -0.374721 4 H s + 4 -0.330818 1 C py 23 0.287819 5 H s + + + center of mass + -------------- + x = -0.00814262 y = 0.07723325 z = 0.09384773 + + moments of inertia (a.u.) + ------------------ + 196.545986466290 -10.888406583172 6.122770519915 + -10.888406583172 213.248098444755 19.498113433819 + 6.122770519915 19.498113433819 381.643757061781 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.259277 0.280533 0.280533 -0.820343 + 1 0 1 0 -0.232325 -0.990693 -0.990693 1.749060 + 1 0 0 1 -0.024300 -1.355329 -1.355329 2.686357 + + 2 2 0 0 -19.382492 -74.235699 -74.235699 129.088905 + 2 1 1 0 0.804921 -3.749103 -3.749103 8.303128 + 2 1 0 1 0.180564 2.022031 2.022031 -3.863498 + 2 0 2 0 -20.578808 -68.520245 -68.520245 116.461682 + 2 0 1 1 -0.616903 5.829439 5.829439 -12.275782 + 2 0 0 2 -20.938496 -17.105786 -17.105786 13.273076 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437073 -1.293123 0.292735 0.001571 -0.003419 -0.002592 + 2 C 0.025166 0.218320 0.210794 0.010976 -0.019070 -0.008791 + 3 H -2.983398 -1.939109 -1.605850 -0.001888 -0.001297 -0.002307 + 4 H -3.938521 -0.082860 1.015907 0.003366 0.000464 -0.001168 + 5 H -2.264071 -2.976061 1.488925 -0.000956 -0.002847 -0.001070 + 6 C 2.377925 -1.264094 0.146223 0.003623 -0.004197 0.022989 + 7 H 2.399901 -3.044258 1.236844 0.003448 -0.001988 0.023012 + 8 H 4.104117 -0.157528 0.295666 0.001716 0.000371 -0.000208 + 9 H 1.075266 -0.191879 -2.118098 -0.038695 0.050360 -0.016099 + 10 C 0.096180 2.770129 -0.220733 0.005313 -0.006308 -0.023292 + 11 H -1.537400 3.906469 0.144571 0.007505 -0.006912 0.009887 + 12 H 1.950577 3.646890 -0.345720 0.004021 -0.005155 -0.000362 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.225705 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 579.8 + Time prior to 1st pass: 579.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.944D+05 #integrals = 8.831D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2242836128 -2.76D+02 8.16D-04 6.29D-04 580.5 + d= 0,ls=0.0,diis 2 -156.2244359002 -1.52D-04 2.70D-04 2.68D-05 580.9 + d= 0,ls=0.0,diis 3 -156.2244280343 7.87D-06 1.87D-04 8.72D-05 581.2 + d= 0,ls=0.0,diis 4 -156.2244404795 -1.24D-05 3.96D-05 4.42D-06 581.5 + d= 0,ls=0.0,diis 5 -156.2244411185 -6.39D-07 1.18D-05 2.42D-07 581.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2244411510 -3.26D-08 3.01D-06 1.72D-08 582.0 + d= 0,ls=0.0,diis 7 -156.2244411537 -2.63D-09 1.02D-06 6.73D-10 582.3 + + + Total DFT energy = -156.224441153666 + One electron energy = -446.036554013236 + Coulomb energy = 194.177591634472 + Exchange-Corr. energy = -24.522467177734 + Nuclear repulsion energy = 120.156988402832 + + Numeric. integr. density = 31.999987898652 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009051D+01 + MO Center= 1.3D+00, -6.6D-01, 2.3D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985559 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.406215D-01 + MO Center= 9.4D-02, 8.9D-02, -5.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452432 2 C s 45 0.180474 10 C s + 6 0.175225 1 C s 10 -0.174256 2 C s + 11 0.164557 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.024827D-01 + MO Center= -8.3D-01, -4.0D-01, 9.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.571138 1 C s 45 -0.199931 10 C s + 1 -0.188058 1 C s 2 0.178505 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.656816D-01 + MO Center= 5.5D-01, 2.1D-01, 9.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.408178 6 C s 45 -0.401561 10 C s + 13 -0.175633 2 C py 26 0.161682 6 C s + 25 -0.157540 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.319866D-01 + MO Center= 3.1D-01, 4.0D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459427 2 C s 45 -0.332011 10 C s + 30 -0.296618 6 C s 43 -0.181548 10 C py + 6 -0.163687 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.755337D-01 + MO Center= -1.9D-01, -1.8D-02, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187728 1 C px 15 0.166501 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.484544D-01 + MO Center= 6.0D-02, -5.7D-02, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.219419 1 C py 27 0.200993 6 C px + 30 0.192267 6 C s 42 -0.165307 10 C px + 8 0.154756 1 C py 12 -0.150120 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.312215D-01 + MO Center= -5.5D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260489 1 C pz 9 0.205352 1 C pz + 28 0.178745 6 C py 19 -0.156235 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.835706D-01 + MO Center= -2.6D-01, -4.1D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.194143 1 C pz 28 -0.179072 6 C py + 23 0.172314 5 H s 24 0.169907 5 H s + 27 0.169001 6 C px 9 0.158788 1 C pz + 43 -0.158305 10 C py 12 -0.157139 2 C px + + Vector 13 Occ=2.000000D+00 E=-3.755498D-01 + MO Center= 1.2D-01, 6.4D-02, 1.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.224122 10 C px 28 -0.197884 6 C py + 4 0.196836 1 C py 46 0.166087 10 C px + 8 0.157614 1 C py 36 -0.152796 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.589232D-01 + MO Center= -1.4D-02, 2.8D-01, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.229519 2 C px 3 0.224072 1 C px + 42 0.205098 10 C px 7 0.177759 1 C px + 27 0.173299 6 C px 52 0.165905 12 H s + 46 0.162474 10 C px 16 -0.150984 2 C px + 51 0.151196 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.394818D-01 + MO Center= -2.6D-02, 1.3D-01, -8.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253410 2 C py 43 -0.204530 10 C py + 39 -0.194368 9 H s 17 0.191367 2 C py + 44 0.163403 10 C pz 29 0.153528 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.720962D-01 + MO Center= 6.4D-01, 2.5D-01, -1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.413499 6 C pz 48 -0.405320 10 C pz + 29 0.318624 6 C pz 44 -0.310305 10 C pz + 18 0.204059 2 C pz 39 0.172498 9 H s + 45 0.164057 10 C s + + Vector 17 Occ=0.000000D+00 E= 6.028525D-03 + MO Center= 4.0D-01, 4.5D-01, -4.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.677267 9 H s 45 -0.621633 10 C s + 48 0.490460 10 C pz 33 0.420168 6 C pz + 30 -0.315172 6 C s 44 0.279278 10 C pz + 29 0.260032 6 C pz 50 0.259164 11 H s + 18 -0.218059 2 C pz 38 0.206496 9 H s + + Vector 18 Occ=0.000000D+00 E= 3.548207D-02 + MO Center= 1.3D-01, -9.2D-02, -4.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.991012 9 H s 18 0.760770 2 C pz + 20 0.534876 3 H s 14 0.369184 2 C pz + 15 -0.353862 2 C s 33 -0.319754 6 C pz + 6 -0.276147 1 C s 9 0.204352 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.278330D-01 + MO Center= -3.4D-01, -1.1D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.384882 1 C s 22 -0.854292 4 H s + 24 -0.851836 5 H s 37 -0.656660 8 H s + 52 -0.658658 12 H s 30 0.603517 6 C s + 45 0.565818 10 C s 47 0.521751 10 C py + 50 -0.480971 11 H s 35 -0.475289 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.604827D-01 + MO Center= -8.2D-01, 4.3D-01, 2.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.007070 11 H s 22 0.960425 4 H s + 24 -0.866402 5 H s 46 0.792515 10 C px + 52 -0.737338 12 H s 7 0.698057 1 C px + 8 -0.610129 1 C py 6 0.371603 1 C s + 47 -0.311965 10 C py 15 -0.301184 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.645687D-01 + MO Center= 6.3D-02, -4.4D-01, 3.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.953402 7 H s 8 0.817205 1 C py + 37 -0.805724 8 H s 24 0.768510 5 H s + 32 0.679405 6 C py 22 -0.647041 4 H s + 6 0.503943 1 C s 50 0.501725 11 H s + 15 -0.421492 2 C s 52 -0.361649 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.768517D-01 + MO Center= -4.1D-01, -1.2D-01, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.721742 1 C s 20 -1.156716 3 H s + 45 -0.792227 10 C s 37 0.722752 8 H s + 30 -0.690597 6 C s 52 0.693108 12 H s + 22 -0.659526 4 H s 24 -0.540388 5 H s + 50 0.519755 11 H s 31 -0.423977 6 C px + + Vector 23 Occ=0.000000D+00 E= 2.001272D-01 + MO Center= 2.9D-01, 7.1D-01, 4.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.725140 10 C s 30 -1.056793 6 C s + 52 -1.006937 12 H s 50 -0.947586 11 H s + 35 0.727887 7 H s 37 0.676315 8 H s + 15 -0.635150 2 C s 20 -0.611841 3 H s + 9 -0.546570 1 C pz 17 -0.415171 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.060586D-01 + MO Center= -3.6D-01, -8.5D-01, 2.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.374006 6 C s 20 -1.196035 3 H s + 9 -1.101197 1 C pz 35 -0.828048 7 H s + 24 0.804683 5 H s 37 -0.664570 8 H s + 22 0.639335 4 H s 15 -0.539162 2 C s + 39 0.407663 9 H s 18 0.392022 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.412045D-01 + MO Center= -2.8D-01, -1.9D-01, 2.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.624545 2 C s 6 -1.024169 1 C s + 45 -0.826501 10 C s 47 0.821438 10 C py + 35 0.800648 7 H s 30 -0.789569 6 C s + 7 -0.761413 1 C px 8 -0.758389 1 C py + 31 0.594295 6 C px 16 -0.561202 2 C px + + Vector 26 Occ=0.000000D+00 E= 2.448471D-01 + MO Center= 1.4D-01, 3.0D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.016765 12 H s 46 1.007675 10 C px + 50 0.998553 11 H s 15 0.836166 2 C s + 35 -0.801675 7 H s 37 0.791285 8 H s + 24 0.784683 5 H s 7 -0.756191 1 C px + 32 -0.696362 6 C py 22 -0.675537 4 H s + + Vector 27 Occ=0.000000D+00 E= 3.465824D-01 + MO Center= 2.9D-01, 2.5D-01, 5.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.728187 2 C py 16 1.544225 2 C px + 47 1.484731 10 C py 32 -1.421920 6 C py + 45 -1.359679 10 C s 7 1.138526 1 C px + 15 1.142710 2 C s 37 1.013747 8 H s + 35 -0.986116 7 H s 6 0.937888 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.996930D-01 + MO Center= 8.5D-01, -3.0D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.406107 6 C s 16 2.238732 2 C px + 31 2.208021 6 C px 17 -1.762420 2 C py + 15 1.523861 2 C s 32 -0.960772 6 C py + 47 -0.880892 10 C py 8 0.833009 1 C py + 46 -0.799803 10 C px 52 0.753269 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.463006D-01 + MO Center= -4.6D-01, 5.9D-02, -2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.628928 1 C py 46 -0.500129 10 C px + 4 -0.482921 1 C py 31 0.413158 6 C px + 42 0.390018 10 C px 27 -0.386640 6 C px + 23 0.376853 5 H s 9 -0.324529 1 C pz + 21 -0.284890 4 H s 51 0.263838 12 H s + + + center of mass + -------------- + x = 0.01723257 y = 0.03355414 z = 0.10065838 + + moments of inertia (a.u.) + ------------------ + 197.034520143334 -12.500096828208 -2.850661416492 + -12.500096828208 218.083302283763 34.895491713658 + -2.850661416492 34.895491713658 376.757685956456 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.330209 -0.013526 -0.013526 -0.303158 + 1 0 1 0 -0.116077 -0.489925 -0.489925 0.863772 + 1 0 0 1 -0.046739 -1.435961 -1.435961 2.825183 + + 2 2 0 0 -19.418270 -74.059328 -74.059328 128.700387 + 2 1 1 0 0.733740 -4.322750 -4.322750 9.379241 + 2 1 0 1 -0.409130 -0.801045 -0.801045 1.192959 + 2 0 2 0 -20.227778 -67.110331 -67.110331 113.992884 + 2 0 1 1 0.368293 10.696835 10.696835 -21.025377 + 2 0 0 2 -21.261529 -18.714494 -18.714494 16.167458 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.431277 -1.303261 0.294423 -0.001789 0.002204 -0.003347 + 2 C 0.136741 0.023728 0.236948 -0.009323 0.016412 -0.013864 + 3 H -3.005333 -1.900616 -1.611112 -0.001600 -0.001389 -0.002120 + 4 H -3.919647 -0.060625 1.023784 -0.002675 0.000187 -0.001617 + 5 H -2.291977 -2.982621 1.478912 0.002108 0.002200 -0.001455 + 6 C 2.383492 -1.255128 0.435776 0.000584 0.001846 -0.024262 + 7 H 2.439002 -3.087400 1.295018 -0.003029 0.011554 0.007037 + 8 H 4.105567 -0.145343 0.272766 -0.002181 0.005814 -0.002193 + 9 H 0.666802 0.524229 -2.232777 0.023959 -0.058667 0.001685 + 10 C 0.124655 2.704423 -0.497492 -0.004682 0.010377 0.019934 + 11 H -1.515266 3.838804 0.107434 -0.002389 0.008599 0.020587 + 12 H 1.936033 3.658774 -0.326773 0.001017 0.000864 -0.000386 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.224441 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 583.0 + Time prior to 1st pass: 583.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.946D+05 #integrals = 8.859D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3175846183 -2.77D+02 8.04D-04 1.01D-03 583.8 + d= 0,ls=0.0,diis 2 -156.3177720552 -1.87D-04 3.55D-04 1.72D-04 584.1 + d= 0,ls=0.0,diis 3 -156.3177796693 -7.61D-06 1.66D-04 1.21D-04 584.4 + d= 0,ls=0.0,diis 4 -156.3177947472 -1.51D-05 3.93D-05 5.63D-06 584.7 + d= 0,ls=0.0,diis 5 -156.3177954307 -6.84D-07 1.21D-05 4.40D-07 585.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3177954920 -6.12D-08 2.45D-06 9.04D-09 585.3 + d= 0,ls=0.0,diis 7 -156.3177954933 -1.34D-09 9.90D-07 7.81D-10 585.6 + + + Total DFT energy = -156.317795493299 + One electron energy = -447.128888892443 + Coulomb energy = 194.811807756605 + Exchange-Corr. energy = -24.585286825838 + Nuclear repulsion energy = 120.584572468376 + + Numeric. integr. density = 32.000026662455 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009303D+01 + MO Center= 1.3D+00, -6.4D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985412 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.225711D-01 + MO Center= 8.1D-02, 1.1D-01, -7.2D-04, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.369394 2 C s 45 0.253481 10 C s + 6 0.191896 1 C s 10 -0.164327 2 C s + 11 0.163469 2 C s 30 0.162096 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.961414D-01 + MO Center= -8.0D-01, -2.7D-01, 5.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.560801 1 C s 45 -0.295567 10 C s + 1 -0.183341 1 C s 2 0.173365 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.738047D-01 + MO Center= 5.7D-01, 1.1D-01, 7.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.421494 6 C s 45 -0.400459 10 C s + 26 0.170698 6 C s 25 -0.164160 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.177183D-01 + MO Center= 3.0D-01, 1.4D-01, 9.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.474755 2 C s 30 -0.277089 6 C s + 45 -0.254745 10 C s 6 -0.182020 1 C s + 43 -0.182777 10 C py 27 -0.166708 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.672400D-01 + MO Center= -6.6D-02, 3.3D-01, -8.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.179076 10 C py 49 0.151864 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451134D-01 + MO Center= 1.7D-01, -1.0D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207823 1 C py 12 -0.196807 2 C px + 42 -0.192012 10 C px 27 0.180594 6 C px + 30 0.169751 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.329235D-01 + MO Center= -7.1D-02, -2.0D-01, 7.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.221195 6 C py 44 0.166050 10 C pz + 21 0.152831 4 H s 32 0.151409 6 C py + + Vector 12 Occ=2.000000D+00 E=-3.935502D-01 + MO Center= -8.6D-01, -3.4D-01, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.319344 1 C pz 9 0.254744 1 C pz + 19 -0.212683 3 H s 20 -0.200074 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.739033D-01 + MO Center= -1.6D-01, -3.1D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.210027 6 C px 3 0.202830 1 C px + 4 -0.196796 1 C py 21 -0.184285 4 H s + 22 -0.181046 4 H s 36 0.171677 8 H s + 37 0.168164 8 H s 8 -0.159917 1 C py + 7 0.157371 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.533681D-01 + MO Center= -8.6D-02, 6.5D-01, -3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.266186 10 C px 12 -0.235694 2 C px + 46 0.215240 10 C px 52 0.211468 12 H s + 51 0.195683 12 H s 3 0.193729 1 C px + 50 -0.153644 11 H s 7 0.152523 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.224285D-01 + MO Center= 1.3D-01, 2.2D-01, -1.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299985 2 C py 17 0.221933 2 C py + 44 0.220808 10 C pz 43 -0.209820 10 C py + 48 0.183354 10 C pz 47 -0.157994 10 C py + 35 0.151862 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.238009D-01 + MO Center= 6.1D-01, -1.7D-01, 9.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.361663 6 C pz 18 0.329307 2 C pz + 29 0.327179 6 C pz 14 0.288674 2 C pz + 48 -0.186790 10 C pz 44 -0.184618 10 C pz + 39 0.156017 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.183689D-02 + MO Center= 4.0D-01, -3.0D-01, 1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.641219 2 C pz 33 -0.580279 6 C pz + 20 0.446560 3 H s 14 0.367793 2 C pz + 39 0.356551 9 H s 29 -0.291997 6 C pz + 6 -0.201243 1 C s 32 -0.190001 6 C py + 9 0.173256 1 C pz 52 -0.155458 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.006887D-01 + MO Center= -3.1D-01, 7.0D-01, -4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.208789 10 C s 39 -0.958645 9 H s + 6 0.866149 1 C s 50 -0.728702 11 H s + 22 -0.611965 4 H s 20 -0.466506 3 H s + 48 -0.426172 10 C pz 30 0.412119 6 C s + 7 -0.384168 1 C px 15 0.380140 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.443227D-01 + MO Center= 2.4D-01, 9.5D-02, 6.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.984308 1 C s 24 -0.981980 5 H s + 52 -0.888497 12 H s 37 -0.700940 8 H s + 39 0.639746 9 H s 30 0.595735 6 C s + 46 0.596896 10 C px 31 0.479640 6 C px + 48 0.421232 10 C pz 35 -0.418558 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.664446D-01 + MO Center= 2.7D-01, 1.7D-01, 8.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.957963 7 H s 50 0.829566 11 H s + 46 0.693457 10 C px 52 -0.683699 12 H s + 39 -0.637436 9 H s 32 0.603133 6 C py + 37 -0.579731 8 H s 48 -0.537671 10 C pz + 24 0.489431 5 H s 7 0.482844 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.707983D-01 + MO Center= -5.6D-01, -1.2D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.145432 4 H s 8 -0.896454 1 C py + 24 -0.779106 5 H s 37 0.765748 8 H s + 39 -0.730500 9 H s 45 0.650331 10 C s + 47 -0.506523 10 C py 32 -0.416029 6 C py + 30 -0.394477 6 C s 50 0.367028 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.788586D-01 + MO Center= -7.4D-01, -2.1D-01, -1.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.793623 1 C s 20 -1.165386 3 H s + 22 -0.839441 4 H s 45 -0.809907 10 C s + 30 -0.693043 6 C s 50 0.637843 11 H s + 37 0.566538 8 H s 35 0.484539 7 H s + 52 0.468049 12 H s 24 -0.448196 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.007157D-01 + MO Center= 7.8D-01, 5.8D-01, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.427038 10 C s 30 1.412124 6 C s + 52 1.062606 12 H s 35 -0.939575 7 H s + 50 0.837214 11 H s 37 -0.823816 8 H s + 48 -0.586858 10 C pz 17 0.477912 2 C py + 15 0.364059 2 C s 47 -0.327540 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.097643D-01 + MO Center= -9.8D-01, -5.0D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.301603 3 H s 9 1.193226 1 C pz + 24 -0.889695 5 H s 22 -0.654407 4 H s + 30 -0.646276 6 C s 39 -0.622006 9 H s + 15 0.543838 2 C s 50 0.538798 11 H s + 48 -0.439163 10 C pz 45 -0.429947 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.353245D-01 + MO Center= -7.5D-03, -1.0D-01, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.011260 7 H s 24 -0.887380 5 H s + 22 0.843517 4 H s 50 -0.834748 11 H s + 46 -0.785269 10 C px 8 -0.764727 1 C py + 52 0.723326 12 H s 45 -0.643076 10 C s + 32 0.596260 6 C py 37 -0.593214 8 H s + + Vector 26 Occ=0.000000D+00 E= 2.563835D-01 + MO Center= -4.5D-01, 1.2D-02, 3.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.779681 2 C s 6 -1.207232 1 C s + 7 -1.096322 1 C px 47 0.967798 10 C py + 45 -0.902090 10 C s 16 -0.707240 2 C px + 30 -0.665985 6 C s 52 -0.475897 12 H s + 8 -0.467203 1 C py 46 0.459908 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.378260D-01 + MO Center= 3.5D-01, 6.7D-02, 3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.802905 2 C py 32 -1.326481 6 C py + 47 1.311136 10 C py 45 -1.295815 10 C s + 16 1.241280 2 C px 37 1.207458 8 H s + 7 1.162353 1 C px 35 -1.040055 7 H s + 6 1.018251 1 C s 31 -0.545069 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.077112D-01 + MO Center= 9.9D-01, -4.9D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.941001 6 C s 16 2.680175 2 C px + 31 2.391443 6 C px 15 2.295103 2 C s + 17 -1.352769 2 C py 32 -1.269938 6 C py + 8 0.865771 1 C py 46 -0.740675 10 C px + 52 0.564549 12 H s 6 0.546345 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.493789D-01 + MO Center= -5.5D-01, 2.7D-01, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614707 1 C py 47 -0.560779 10 C py + 4 -0.491029 1 C py 46 -0.451752 10 C px + 42 0.408105 10 C px 23 0.351977 5 H s + 15 -0.328185 2 C s 51 0.329017 12 H s + 27 -0.323876 6 C px 9 -0.319985 1 C pz + + + center of mass + -------------- + x = 0.01880206 y = 0.01408058 z = 0.11985470 + + moments of inertia (a.u.) + ------------------ + 194.872540642053 -14.768325868279 -7.772966094359 + -14.768325868279 223.098494131886 44.710435322879 + -7.772966094359 44.710435322879 366.515050805192 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.207095 0.095054 0.095054 -0.397203 + 1 0 1 0 0.006668 -0.334361 -0.334361 0.675390 + 1 0 0 1 -0.087799 -1.616768 -1.616768 3.145737 + + 2 2 0 0 -19.165405 -73.431839 -73.431839 127.698274 + 2 1 1 0 0.395736 -5.102034 -5.102034 10.599803 + 2 1 0 1 -0.290284 -2.216806 -2.216806 4.143329 + 2 0 2 0 -19.447524 -64.699399 -64.699399 109.951273 + 2 0 1 1 0.216508 13.695230 13.695230 -27.173951 + 2 0 0 2 -21.161663 -20.581551 -20.581551 20.001439 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429035 -1.300285 0.296126 -0.001979 0.003087 -0.006639 + 2 C 0.148200 -0.039048 0.398950 -0.002850 0.007806 -0.020427 + 3 H -2.998044 -1.789312 -1.656351 -0.005709 -0.002724 -0.003583 + 4 H -3.918827 -0.064818 1.044477 -0.002427 0.001627 -0.002623 + 5 H -2.331721 -3.035168 1.390442 0.005599 0.005728 -0.002197 + 6 C 2.364557 -1.216840 0.590547 0.001595 0.001578 -0.019217 + 7 H 2.468580 -3.118121 1.287129 -0.005506 0.010499 0.004114 + 8 H 4.086931 -0.126917 0.279314 -0.000510 0.006727 -0.004571 + 9 H 0.360880 1.318739 -2.439876 0.020809 -0.064661 0.021818 + 10 C 0.160590 2.574437 -0.689455 -0.005263 0.012168 0.004655 + 11 H -1.445341 3.756136 0.010282 -0.004487 0.012378 0.026658 + 12 H 1.914465 3.625274 -0.346684 0.000728 0.005787 0.002011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.317795 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 586.2 + Time prior to 1st pass: 586.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.828D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3602172307 -2.76D+02 5.22D-04 4.32D-04 587.0 + d= 0,ls=0.0,diis 2 -156.3602953883 -7.82D-05 1.39D-04 1.40D-05 587.3 + d= 0,ls=0.0,diis 3 -156.3602953408 4.75D-08 6.38D-05 1.78D-05 587.6 + d= 0,ls=0.0,diis 4 -156.3602975867 -2.25D-06 1.45D-05 5.98D-07 587.9 + d= 0,ls=0.0,diis 5 -156.3602976507 -6.41D-08 5.04D-06 1.04D-07 588.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3602976648 -1.41D-08 9.63D-07 1.18D-09 588.5 + d= 0,ls=0.0,diis 7 -156.3602976650 -1.81D-10 4.17D-07 1.44D-10 588.8 + + + Total DFT energy = -156.360297665028 + One electron energy = -446.274699273236 + Coulomb energy = 194.413043931473 + Exchange-Corr. energy = -24.601167894116 + Nuclear repulsion energy = 120.102525570850 + + Numeric. integr. density = 31.999971470160 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009789D+01 + MO Center= 1.2D+00, -6.2D-01, 3.6D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985211 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.098408D-01 + MO Center= 5.5D-02, 6.9D-02, 3.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339259 2 C s 45 0.253123 10 C s + 6 0.218828 1 C s 30 0.186998 6 C s + 11 0.168881 2 C s 10 -0.162496 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916686D-01 + MO Center= -7.4D-01, -1.1D-01, 6.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537989 1 C s 45 -0.353908 10 C s + 1 -0.176083 1 C s 2 0.166619 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770128D-01 + MO Center= 4.9D-01, 1.4D-01, 4.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412506 6 C s 45 -0.397678 10 C s + 26 0.169776 6 C s 25 -0.162163 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.163818D-01 + MO Center= 3.5D-01, -1.0D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477037 2 C s 30 -0.281285 6 C s + 45 -0.207387 10 C s 6 -0.186370 1 C s + 27 -0.183864 6 C px 43 -0.158146 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.533008D-01 + MO Center= 2.5D-01, -2.5D-02, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226116 6 C py 3 -0.152918 1 C px + 43 -0.153158 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.442009D-01 + MO Center= 1.4D-01, -6.9D-04, 8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.193580 1 C py 27 0.187768 6 C px + 12 -0.180096 2 C px 42 -0.174602 10 C px + 51 -0.151916 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.375888D-01 + MO Center= -3.6D-01, 3.3D-01, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.245724 10 C pz 38 -0.175779 9 H s + 48 0.172803 10 C pz 39 -0.156341 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.885449D-01 + MO Center= -9.7D-01, -2.4D-02, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.314763 1 C pz 9 0.251191 1 C pz + 19 -0.210916 3 H s 20 -0.198383 3 H s + 44 -0.182333 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.722406D-01 + MO Center= -3.4D-01, -4.1D-01, 2.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217683 1 C py 27 -0.209431 6 C px + 3 -0.196645 1 C px 8 0.176727 1 C py + 23 -0.177208 5 H s 21 0.165904 4 H s + 22 0.163662 4 H s 24 -0.163218 5 H s + 36 -0.154901 8 H s 37 -0.153938 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.576175D-01 + MO Center= 4.5D-02, 7.6D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.281506 10 C px 12 -0.237564 2 C px + 46 0.232356 10 C px 52 0.197865 12 H s + 51 0.193718 12 H s 3 0.177959 1 C px + 27 0.156809 6 C px 50 -0.154933 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.301446D-01 + MO Center= 2.0D-01, -1.5D-03, 7.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.285908 2 C py 43 -0.237862 10 C py + 17 0.198279 2 C py 47 -0.182162 10 C py + 28 -0.171557 6 C py 35 0.169178 7 H s + 44 0.167302 10 C pz 4 -0.165804 1 C py + 34 0.150015 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.378616D-01 + MO Center= 5.6D-01, -2.6D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.362681 6 C pz 29 0.334999 6 C pz + 18 0.316503 2 C pz 14 0.299453 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.461070D-02 + MO Center= 4.3D-01, -2.6D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.602685 6 C pz 18 0.589351 2 C pz + 20 0.403325 3 H s 14 0.358212 2 C pz + 39 0.338078 9 H s 29 -0.313108 6 C pz + 32 -0.194249 6 C py 17 0.179835 2 C py + 6 -0.161214 1 C s 9 0.155368 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.159156D-01 + MO Center= -3.5D-01, 3.1D-01, -1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.216909 1 C s 45 1.193829 10 C s + 22 -0.713202 4 H s 39 -0.669668 9 H s + 50 -0.663977 11 H s 30 0.597666 6 C s + 52 -0.598739 12 H s 24 -0.589536 5 H s + 20 -0.585572 3 H s 37 -0.543033 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.553314D-01 + MO Center= 5.1D-02, 4.7D-01, -4.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.902363 12 H s 46 -0.799889 10 C px + 24 0.763209 5 H s 50 -0.680591 11 H s + 37 0.663665 8 H s 39 -0.650371 9 H s + 22 -0.545875 4 H s 30 -0.508196 6 C s + 8 0.476714 1 C py 31 -0.460299 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.692268D-01 + MO Center= 3.9D-01, -5.7D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.095154 7 H s 37 -0.816343 8 H s + 24 0.800398 5 H s 32 0.768253 6 C py + 8 0.685722 1 C py 52 -0.429633 12 H s + 50 0.423747 11 H s 22 -0.367021 4 H s + 46 0.346656 10 C px 33 -0.308946 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.819735D-01 + MO Center= -1.1D-01, 3.4D-01, -3.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.096841 9 H s 45 -0.981384 10 C s + 22 -0.902833 4 H s 30 0.873130 6 C s + 48 0.671038 10 C pz 37 -0.657591 8 H s + 52 0.581818 12 H s 8 0.499895 1 C py + 35 -0.491211 7 H s 50 -0.462875 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.822696D-01 + MO Center= -8.6D-01, -7.9D-02, -2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.877545 1 C s 45 -1.195518 10 C s + 20 -1.073650 3 H s 24 -0.777016 5 H s + 50 0.750435 11 H s 22 -0.690752 4 H s + 39 0.559702 9 H s 30 -0.511263 6 C s + 52 0.459594 12 H s 37 0.423246 8 H s + + Vector 23 Occ=0.000000D+00 E= 2.018872D-01 + MO Center= 2.1D-01, -5.0D-02, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.434444 6 C s 45 -0.942789 10 C s + 35 -0.907681 7 H s 37 -0.752101 8 H s + 52 0.721445 12 H s 9 -0.699230 1 C pz + 20 -0.686347 3 H s 22 0.647438 4 H s + 50 0.628289 11 H s 48 -0.523521 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.088151D-01 + MO Center= -8.7D-01, 4.3D-01, -3.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.082191 3 H s 50 0.988543 11 H s + 9 0.937881 1 C pz 39 -0.938261 9 H s + 48 -0.825071 10 C pz 22 -0.716668 4 H s + 45 -0.544988 10 C s 24 -0.468609 5 H s + 52 0.462239 12 H s 47 -0.401385 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.337587D-01 + MO Center= 5.8D-02, -4.0D-02, 2.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.008471 5 H s 52 -0.925315 12 H s + 35 -0.888158 7 H s 46 0.827345 10 C px + 8 0.774845 1 C py 22 -0.738648 4 H s + 50 0.716202 11 H s 45 0.642976 10 C s + 37 0.630348 8 H s 15 -0.554792 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.583567D-01 + MO Center= -3.7D-01, 7.5D-02, -5.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.833057 2 C s 6 -1.136207 1 C s + 7 -1.055065 1 C px 45 -1.034596 10 C s + 47 1.019069 10 C py 30 -0.732506 6 C s + 16 -0.650150 2 C px 8 -0.477266 1 C py + 52 -0.428451 12 H s 46 0.422685 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.431272D-01 + MO Center= 2.8D-01, 5.4D-02, 4.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.853206 2 C py 32 -1.329838 6 C py + 16 1.281894 2 C px 47 1.261139 10 C py + 7 1.220231 1 C px 45 -1.226238 10 C s + 37 1.188257 8 H s 6 1.056871 1 C s + 35 -1.057732 7 H s 31 -0.566261 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.212361D-01 + MO Center= 1.0D+00, -4.9D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.948659 6 C s 16 2.706789 2 C px + 31 2.470962 6 C px 15 2.300749 2 C s + 17 -1.384973 2 C py 32 -1.280324 6 C py + 8 0.901678 1 C py 46 -0.770959 10 C px + 52 0.603692 12 H s 18 0.535943 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.521871D-01 + MO Center= -4.9D-01, 2.3D-01, -6.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598930 1 C py 46 -0.512004 10 C px + 4 -0.479120 1 C py 47 -0.431907 10 C py + 42 0.420475 10 C px 23 0.366852 5 H s + 27 -0.348954 6 C px 51 0.343298 12 H s + 43 0.290348 10 C py 15 -0.288434 2 C s + + + center of mass + -------------- + x = 0.00494496 y = 0.03281937 z = 0.10702011 + + moments of inertia (a.u.) + ------------------ + 200.588281323149 -15.008450426694 -11.130832104139 + -15.008450426694 225.370836864975 50.674117857332 + -11.130832104139 50.674117857332 366.701347512789 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170784 0.398129 0.398129 -0.967042 + 1 0 1 0 0.038973 -0.726467 -0.726467 1.491906 + 1 0 0 1 -0.136177 -1.368540 -1.368540 2.600903 + + 2 2 0 0 -19.076974 -72.887258 -72.887258 126.697542 + 2 1 1 0 0.293842 -5.130752 -5.130752 10.555347 + 2 1 0 1 -0.148059 -3.188741 -3.188741 6.229423 + 2 0 2 0 -19.256160 -65.590288 -65.590288 111.924417 + 2 0 1 1 -0.216110 15.629483 15.629483 -31.475076 + 2 0 0 2 -20.833151 -21.779051 -21.779051 22.724951 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.418276 -1.316909 0.300340 -0.001355 0.001733 -0.003438 + 2 C 0.145817 -0.028696 0.346280 -0.001172 0.002776 0.000166 + 3 H -3.071951 -1.634305 -1.661850 -0.004717 -0.001892 -0.003640 + 4 H -3.867108 -0.145292 1.214429 -0.001556 0.001639 -0.002059 + 5 H -2.298183 -3.146635 1.237957 0.003307 0.002994 -0.001702 + 6 C 2.355041 -1.178010 0.676167 0.000122 0.002421 -0.008331 + 7 H 2.467454 -3.121091 1.288698 -0.003816 0.004398 0.000992 + 8 H 4.089559 -0.117640 0.345162 -0.000334 0.005288 -0.004738 + 9 H -0.081534 1.968345 -2.732398 0.009096 -0.027304 0.007546 + 10 C 0.127703 2.580117 -0.755252 -0.000558 0.002314 0.003850 + 11 H -1.387561 3.762014 0.035097 0.001405 0.002701 0.011002 + 12 H 1.920572 3.587499 -0.531408 -0.000422 0.002931 0.000353 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.10 | + ---------------------------------------- + | WALL | 0.01 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.360298 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 589.4 + Time prior to 1st pass: 589.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.916D+05 #integrals = 8.805D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3705932202 -2.76D+02 2.95D-04 1.56D-04 590.1 + d= 0,ls=0.0,diis 2 -156.3706252283 -3.20D-05 6.40D-05 2.63D-06 590.4 + d= 0,ls=0.0,diis 3 -156.3706254285 -2.00D-07 3.04D-05 2.51D-06 590.7 + d= 0,ls=0.0,diis 4 -156.3706257562 -3.28D-07 7.28D-06 1.15D-07 591.0 + d= 0,ls=0.0,diis 5 -156.3706257675 -1.13D-08 2.47D-06 3.79D-08 591.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3706257726 -5.10D-09 3.51D-07 9.31D-11 591.6 + d= 0,ls=0.0,diis 7 -156.3706257727 -1.91D-11 1.17D-07 1.06D-11 591.9 + + + Total DFT energy = -156.370625772663 + One electron energy = -445.284899467664 + Coulomb energy = 193.912807932552 + Exchange-Corr. energy = -24.594411946525 + Nuclear repulsion energy = 119.595877708974 + + Numeric. integr. density = 31.999986464946 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010027D+01 + MO Center= 1.2D+00, -6.2D-01, 3.6D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985132 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.053218D-01 + MO Center= 4.3D-02, 3.4D-02, 2.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332885 2 C s 45 0.245701 10 C s + 6 0.231076 1 C s 30 0.196519 6 C s + 11 0.171244 2 C s 10 -0.162313 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903750D-01 + MO Center= -6.7D-01, 7.0D-02, -7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508396 1 C s 45 -0.407601 10 C s + 1 -0.166404 1 C s 2 0.157391 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784038D-01 + MO Center= 4.2D-01, 3.3D-02, 5.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414406 6 C s 45 -0.357182 10 C s + 6 -0.213260 1 C s 26 0.171852 6 C s + 25 -0.163341 6 C s 12 0.158380 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.182694D-01 + MO Center= 3.7D-01, -1.6D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469788 2 C s 30 -0.281964 6 C s + 45 -0.195146 10 C s 6 -0.185654 1 C s + 27 -0.184492 6 C px 43 -0.154319 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.519126D-01 + MO Center= 4.0D-01, -1.9D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.247815 6 C py 3 -0.172195 1 C px + 34 -0.160140 7 H s 32 0.157635 6 C py + 13 0.153264 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.435024D-01 + MO Center= 9.5D-02, -3.6D-02, 7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.212156 1 C py 27 0.201742 6 C px + 12 -0.182423 2 C px 42 -0.175677 10 C px + 8 0.152097 1 C py 23 -0.152792 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.335581D-01 + MO Center= -5.8D-01, 4.7D-01, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.250238 10 C pz 5 0.204222 1 C pz + 48 0.182463 10 C pz 38 -0.163585 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.860186D-01 + MO Center= -9.3D-01, 2.5D-01, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290076 1 C pz 9 0.231968 1 C pz + 44 -0.229357 10 C pz 19 -0.187424 3 H s + 48 -0.183911 10 C pz 20 -0.173396 3 H s + 38 0.155863 9 H s 21 0.150499 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.702772D-01 + MO Center= -3.5D-01, -4.2D-01, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.228278 1 C py 23 -0.195458 5 H s + 8 0.184928 1 C py 27 -0.185051 6 C px + 24 -0.183509 5 H s 3 -0.173331 1 C px + 42 0.151936 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.615444D-01 + MO Center= 1.0D-01, 6.8D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273318 10 C px 12 -0.237289 2 C px + 46 0.227619 10 C px 3 0.175360 1 C px + 51 0.175509 12 H s 52 0.172583 12 H s + 27 0.170381 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.335536D-01 + MO Center= 2.1D-01, -7.6D-02, 8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.264503 2 C py 43 -0.243061 10 C py + 47 -0.187598 10 C py 17 0.182048 2 C py + 3 -0.176787 1 C px 4 -0.166592 1 C py + 28 -0.165170 6 C py 35 0.161641 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.409698D-01 + MO Center= 5.4D-01, -2.5D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.361292 6 C pz 29 0.333516 6 C pz + 18 0.302993 2 C pz 14 0.295092 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.630878D-02 + MO Center= 4.5D-01, -2.4D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.607263 6 C pz 18 0.583947 2 C pz + 14 0.356225 2 C pz 20 0.335255 3 H s + 29 -0.321777 6 C pz 39 0.299425 9 H s + 22 -0.209527 4 H s 32 -0.204588 6 C py + 17 0.198141 2 C py 50 -0.195862 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.182081D-01 + MO Center= -3.1D-01, 2.2D-01, -9.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.246682 1 C s 45 1.205130 10 C s + 22 -0.665576 4 H s 52 -0.662145 12 H s + 24 -0.653480 5 H s 30 0.649198 6 C s + 50 -0.633608 11 H s 39 -0.624808 9 H s + 20 -0.618789 3 H s 37 -0.547636 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.563599D-01 + MO Center= -1.6D-01, 3.9D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860405 12 H s 46 0.820600 10 C px + 24 -0.731298 5 H s 50 0.681463 11 H s + 22 0.646544 4 H s 39 0.643193 9 H s + 37 -0.584457 8 H s 8 -0.525442 1 C py + 20 0.517327 3 H s 7 0.474847 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.675958D-01 + MO Center= 4.5D-01, -5.0D-01, 2.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.040890 7 H s 37 -0.887868 8 H s + 32 0.744193 6 C py 24 0.691201 5 H s + 8 0.648230 1 C py 52 -0.437113 12 H s + 6 0.432245 1 C s 22 -0.411430 4 H s + 45 -0.405243 10 C s 50 0.389891 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.831701D-01 + MO Center= -8.0D-01, 2.7D-01, -2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.748785 1 C s 45 -1.568524 10 C s + 20 -0.830385 3 H s 39 0.823594 9 H s + 24 -0.812425 5 H s 22 -0.770213 4 H s + 50 0.716963 11 H s 52 0.692737 12 H s + 7 -0.277324 1 C px 47 -0.276714 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.892200D-01 + MO Center= 1.7D-01, 1.7D-02, -1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.228186 6 C s 39 0.834963 9 H s + 37 -0.793906 8 H s 35 -0.734397 7 H s + 45 -0.691998 10 C s 20 0.623601 3 H s + 48 0.623745 10 C pz 22 -0.584922 4 H s + 50 -0.579076 11 H s 52 0.532554 12 H s + + Vector 23 Occ=0.000000D+00 E= 1.994923D-01 + MO Center= -1.2D-01, -1.1D-01, 1.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.306424 6 C s 9 -0.815546 1 C pz + 35 -0.811680 7 H s 22 0.806129 4 H s + 20 -0.766091 3 H s 45 -0.692797 10 C s + 37 -0.681251 8 H s 50 0.631688 11 H s + 48 -0.570914 10 C pz 52 0.556787 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.061742D-01 + MO Center= -9.1D-01, 6.3D-01, -3.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.054330 11 H s 39 -1.031117 9 H s + 20 0.990764 3 H s 48 -0.918451 10 C pz + 9 0.843140 1 C pz 22 -0.835072 4 H s + 47 -0.391603 10 C py 45 -0.286056 10 C s + 52 0.262438 12 H s 44 -0.229966 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.347899D-01 + MO Center= 1.5D-01, -2.0D-02, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.041631 5 H s 52 -1.024806 12 H s + 46 0.852711 10 C px 35 -0.798644 7 H s + 8 0.739910 1 C py 37 0.696718 8 H s + 22 -0.606144 4 H s 50 0.564546 11 H s + 45 0.544387 10 C s 32 -0.514969 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.531819D-01 + MO Center= -3.5D-01, 1.2D-01, -7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.841821 2 C s 6 -1.108159 1 C s + 45 -1.053700 10 C s 47 1.014880 10 C py + 7 -0.992230 1 C px 30 -0.733633 6 C s + 16 -0.634228 2 C px 8 -0.531677 1 C py + 46 0.336917 10 C px 31 0.309841 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.448134D-01 + MO Center= 2.2D-01, 2.4D-03, 4.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.911042 2 C py 32 -1.295790 6 C py + 7 1.268606 1 C px 16 1.246258 2 C px + 47 1.242282 10 C py 45 -1.180895 10 C s + 37 1.147964 8 H s 6 1.093226 1 C s + 35 -1.086100 7 H s 31 -0.642900 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.316782D-01 + MO Center= 1.0D+00, -5.0D-01, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.905203 6 C s 16 2.679954 2 C px + 31 2.495946 6 C px 15 2.309805 2 C s + 17 -1.389184 2 C py 32 -1.281516 6 C py + 8 0.911870 1 C py 46 -0.793391 10 C px + 18 0.667178 2 C pz 52 0.636623 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.506956D-01 + MO Center= -4.9D-01, 2.5D-01, -1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.619836 1 C py 46 -0.576158 10 C px + 4 -0.488830 1 C py 42 0.448066 10 C px + 23 0.368403 5 H s 51 0.352311 12 H s + 47 -0.348642 10 C py 27 -0.325680 6 C px + 15 -0.282997 2 C s 43 0.270930 10 C py + + + center of mass + -------------- + x = 0.00289064 y = 0.03487326 z = 0.05365984 + + moments of inertia (a.u.) + ------------------ + 207.373885047019 -14.081353203211 -12.888201463713 + -14.081353203211 225.562639943257 55.237571595252 + -12.888201463713 55.237571595252 369.077441236134 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170005 0.469734 0.469734 -1.109473 + 1 0 1 0 0.060936 -0.805775 -0.805775 1.672486 + 1 0 0 1 -0.100162 -0.594505 -0.594505 1.088849 + + 2 2 0 0 -19.043535 -72.244809 -72.244809 125.446083 + 2 1 1 0 0.227271 -4.818039 -4.818039 9.863349 + 2 1 0 1 0.006466 -3.757216 -3.757216 7.520898 + 2 0 2 0 -19.182587 -67.136576 -67.136576 115.090565 + 2 0 1 1 -0.443102 17.116378 17.116378 -34.675859 + 2 0 0 2 -20.721174 -22.444317 -22.444317 24.167460 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.391119 -1.348583 0.280935 -0.000896 0.000781 -0.001331 + 2 C 0.160452 -0.039615 0.199216 -0.000448 0.001309 0.001753 + 3 H -3.182743 -1.534734 -1.638718 -0.002382 -0.000890 -0.001922 + 4 H -3.756391 -0.244136 1.388480 -0.001027 0.000996 -0.000761 + 5 H -2.220779 -3.238438 1.094831 0.001305 0.000942 -0.000898 + 6 C 2.353202 -1.174137 0.684610 0.000235 0.001168 -0.003018 + 7 H 2.440334 -3.116879 1.324115 -0.002057 0.001540 -0.000060 + 8 H 4.119027 -0.152221 0.430113 -0.000070 0.003050 -0.002660 + 9 H -0.455193 2.355021 -2.829393 0.003311 -0.011468 0.001649 + 10 C 0.092516 2.607608 -0.843759 0.000518 -0.000172 0.002822 + 11 H -1.283545 3.793029 0.161684 0.001056 0.000970 0.004137 + 12 H 1.939509 3.539206 -0.768276 0.000455 0.001774 0.000290 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.370626 + string: sum0,sum0_old= 3.1108281642206973E-002 3.3423653055722438E-002 1 T 0.10000000000000001 5 +@zts 7 0.016917 0.282324 -156.3732432 -156.2244412 -156.3732427 -156.2244412 -156.3295448 + string: Path Energy # 7 + string: 1 -156.37324321769617 + string: 2 -156.37064374516649 + string: 3 -156.36040802270008 + string: 4 -156.31904528828056 + string: 5 -156.22570498928832 + string: 6 -156.22444115366596 + string: 7 -156.31779549329934 + string: 8 -156.36029766502841 + string: 9 -156.37062577266266 + string: 10 -156.37324274697954 + string: iteration # 8 + string: = 1.9868274453616597E-002 + string: = 0.51744659561274053 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 592.6 + Time prior to 1st pass: 592.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.916D+05 #integrals = 8.762D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709607324 -2.76D+02 2.13D-04 8.39D-05 593.5 + d= 0,ls=0.0,diis 2 -156.3709754826 -1.48D-05 4.50D-05 1.10D-06 593.8 + d= 0,ls=0.0,diis 3 -156.3709755805 -9.79D-08 1.92D-05 8.77D-07 594.1 + d= 0,ls=0.0,diis 4 -156.3709757009 -1.20D-07 3.21D-06 1.28D-08 594.4 + d= 0,ls=0.0,diis 5 -156.3709757014 -4.37D-10 1.47D-06 1.10D-08 594.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709757029 -1.50D-09 2.02D-07 7.91D-11 595.0 + d= 0,ls=0.0,diis 7 -156.3709757029 -1.10D-11 6.53D-08 5.76D-12 595.3 + + + Total DFT energy = -156.370975702870 + One electron energy = -445.408721240885 + Coulomb energy = 193.976005473566 + Exchange-Corr. energy = -24.598010229371 + Nuclear repulsion energy = 119.659750293820 + + Numeric. integr. density = 31.999986278127 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010025D+01 + MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985116 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.055563D-01 + MO Center= 2.7D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332712 2 C s 30 0.244799 6 C s + 6 0.232594 1 C s 45 0.196057 10 C s + 11 0.171295 2 C s 10 -0.162303 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.905924D-01 + MO Center= -2.8D-01, -5.9D-01, 3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506355 1 C s 30 -0.409812 6 C s + 1 -0.165818 1 C s 2 0.156837 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787500D-01 + MO Center= 2.2D-01, 3.8D-01, -1.5D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414639 10 C s 30 -0.355555 6 C s + 6 -0.215338 1 C s 13 0.197416 2 C py + 41 0.171919 10 C s 40 -0.163389 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.186335D-01 + MO Center= 2.5D-02, 4.4D-01, 2.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469407 2 C s 45 -0.282162 10 C s + 43 -0.208977 10 C py 30 -0.193515 6 C s + 6 -0.186585 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.524001D-01 + MO Center= 7.3D-03, 4.9D-01, 3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273627 10 C px 12 0.205018 2 C px + 28 0.179000 6 C py 46 0.176646 10 C px + 4 -0.159114 1 C py 49 -0.159258 11 H s + 16 0.150568 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.438165D-01 + MO Center= -1.9D-02, 1.4D-01, 4.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228188 2 C py 43 -0.214103 10 C py + 27 0.206930 6 C px 3 -0.184404 1 C px + 17 0.154061 2 C py 21 0.153780 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.330840D-01 + MO Center= 8.7D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.264238 6 C pz 5 0.230877 1 C pz + 33 0.193345 6 C pz 9 0.169038 1 C pz + 38 -0.160700 9 H s 14 0.157389 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.854913D-01 + MO Center= -2.2D-01, -9.4D-01, -7.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.296278 1 C pz 29 -0.257563 6 C pz + 9 0.237011 1 C pz 33 -0.207184 6 C pz + 19 -0.186033 3 H s 20 -0.171794 3 H s + 38 0.159044 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703502D-01 + MO Center= -5.5D-01, -1.6D-02, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.274468 1 C py 8 0.217218 1 C py + 21 0.194040 4 H s 42 0.193552 10 C px + 22 0.181894 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.626137D-01 + MO Center= 6.0D-01, -2.3D-01, 7.4D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.279870 6 C py 13 -0.253807 2 C py + 43 0.229173 10 C py 32 0.226381 6 C py + 36 0.171482 8 H s 37 0.167301 8 H s + 17 -0.159864 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.337629D-01 + MO Center= 9.5D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294465 2 C px 3 -0.238206 1 C px + 27 -0.229978 6 C px 16 0.203589 2 C px + 7 -0.192143 1 C px 31 -0.180963 6 C px + 42 -0.180424 10 C px 50 0.159416 11 H s + 46 -0.153656 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.410187D-01 + MO Center= 2.4D-02, 6.4D-01, 2.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376149 10 C pz 44 0.348238 10 C pz + 18 0.313411 2 C pz 14 0.309256 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.611879D-02 + MO Center= -2.8D-03, 5.6D-01, 2.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.636758 10 C pz 18 0.618190 2 C pz + 14 0.374124 2 C pz 44 -0.339429 10 C pz + 20 0.335133 3 H s 39 0.303039 9 H s + 24 -0.208745 5 H s 35 -0.196301 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.185389D-01 + MO Center= 1.2D-02, -3.6D-01, 1.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.249746 1 C s 30 1.203227 6 C s + 24 -0.667328 5 H s 37 -0.667549 8 H s + 22 -0.657801 4 H s 45 0.651528 10 C s + 35 -0.633336 7 H s 20 -0.616889 3 H s + 39 -0.617400 9 H s 52 -0.551222 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.570550D-01 + MO Center= 2.4D-01, -3.3D-01, 3.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.860460 8 H s 32 -0.724339 6 C py + 8 -0.719975 1 C py 22 0.718785 4 H s + 35 -0.691123 7 H s 24 -0.660848 5 H s + 39 -0.633516 9 H s 52 0.594329 12 H s + 20 -0.531956 3 H s 47 -0.456367 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.679188D-01 + MO Center= -2.5D-01, 7.1D-01, 8.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.049205 11 H s 52 -0.884374 12 H s + 46 0.833712 10 C px 22 0.690629 4 H s + 7 0.645307 1 C px 31 0.486314 6 C px + 6 0.437655 1 C s 37 -0.429368 8 H s + 24 -0.420138 5 H s 30 -0.418978 6 C s + + Vector 21 Occ=0.000000D+00 E= 1.837310D-01 + MO Center= -1.8D-01, -8.3D-01, -6.4D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750279 1 C s 30 -1.574818 6 C s + 20 -0.838859 3 H s 22 -0.838087 4 H s + 39 0.818158 9 H s 24 -0.737564 5 H s + 35 0.733802 7 H s 37 0.684523 8 H s + 16 0.299086 2 C px 7 -0.296035 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.893122D-01 + MO Center= 1.1D-01, 1.2D-01, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.232090 10 C s 39 0.843605 9 H s + 52 -0.783488 12 H s 50 -0.750325 11 H s + 30 -0.730004 6 C s 33 0.706566 6 C pz + 20 0.615168 3 H s 24 -0.603968 5 H s + 9 0.597335 1 C pz 37 0.551255 8 H s + + Vector 23 Occ=0.000000D+00 E= 2.002689D-01 + MO Center= -2.2D-01, 1.1D-02, 1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.304321 10 C s 9 -0.848681 1 C pz + 24 0.809772 5 H s 50 -0.804577 11 H s + 20 -0.788149 3 H s 52 -0.679166 12 H s + 30 -0.672354 6 C s 35 0.617670 7 H s + 33 -0.586338 6 C pz 37 0.545390 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.062319D-01 + MO Center= 1.3D-01, -1.1D+00, -9.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.067667 7 H s 39 -1.043651 9 H s + 33 -1.006380 6 C pz 20 0.966326 3 H s + 9 0.861416 1 C pz 24 -0.833904 5 H s + 30 -0.284303 6 C s 37 0.264099 8 H s + 29 -0.256693 6 C pz 5 0.222340 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.353701D-01 + MO Center= 5.1D-02, 1.9D-01, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.038933 8 H s 22 1.032114 4 H s + 32 0.914835 6 C py 8 -0.813546 1 C py + 50 -0.787222 11 H s 52 0.710066 12 H s + 46 -0.635443 10 C px 24 -0.607952 5 H s + 35 0.570711 7 H s 30 0.526087 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.537174D-01 + MO Center= -8.6D-02, -3.5D-01, -5.8D-05, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.854563 2 C s 6 -1.127127 1 C s + 30 -1.054961 6 C s 31 1.058850 6 C px + 7 -0.976963 1 C px 45 -0.728830 10 C s + 17 -0.702598 2 C py 8 -0.566005 1 C py + 47 0.374244 10 C py 37 -0.295259 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.454796D-01 + MO Center= 8.7D-02, 2.2D-01, 9.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.341687 2 C px 46 -1.479720 10 C px + 30 -1.171990 6 C s 52 1.146781 12 H s + 6 1.098884 1 C s 50 -1.084204 11 H s + 32 -0.980916 6 C py 31 0.956711 6 C px + 7 0.936277 1 C px 8 0.935094 1 C py + + Vector 28 Occ=0.000000D+00 E= 4.315933D-01 + MO Center= 5.0D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.096038 2 C py 45 -2.909813 10 C s + 47 2.850190 10 C py 15 2.308247 2 C s + 31 -0.875980 6 C px 7 0.869935 1 C px + 37 0.636038 8 H s 22 0.603328 4 H s + 6 0.487635 1 C s 30 0.418811 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.509689D-01 + MO Center= -5.2D-02, -5.2D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.590523 6 C px 8 0.506881 1 C py + 27 -0.466000 6 C px 7 -0.459947 1 C px + 3 0.407106 1 C px 21 -0.369411 4 H s + 43 0.355395 10 C py 36 -0.352789 8 H s + 4 -0.323273 1 C py 32 0.314258 6 C py + + + center of mass + -------------- + x = -0.00941388 y = 0.04924290 z = 0.05084367 + + moments of inertia (a.u.) + ------------------ + 200.076517911493 -4.077491891565 18.276059892922 + -4.077491891565 213.817241588929 -0.455468900802 + 18.276059892922 -0.455468900802 387.330366601525 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022907 0.169977 0.169977 -0.362860 + 1 0 1 0 -0.198646 -0.164539 -0.164539 0.130431 + 1 0 0 1 -0.062720 -0.687621 -0.687621 1.312523 + + 2 2 0 0 -18.871097 -75.191796 -75.191796 131.512494 + 2 1 1 0 0.079749 -1.247857 -1.247857 2.575463 + 2 1 0 1 -0.148970 5.737318 5.737318 -11.623606 + 2 0 2 0 -19.240270 -69.780917 -69.780917 120.321565 + 2 0 1 1 -0.134762 -0.123284 -0.123284 0.111806 + 2 0 0 2 -20.833356 -16.682637 -16.682637 12.531919 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451381 -1.241628 0.264612 0.000678 -0.001208 -0.000832 + 2 C -0.010671 0.254006 0.151720 0.000273 -0.000105 0.002530 + 3 H -2.755608 -2.271066 -1.520268 -0.001255 -0.001655 -0.001168 + 4 H -4.064582 0.006841 0.575742 0.002002 0.000317 -0.000868 + 5 H -2.380999 -2.666476 1.771302 0.000470 -0.001385 -0.000796 + 6 C 2.323977 -1.335157 -0.198239 -0.000698 0.001606 0.002102 + 7 H 2.465464 -2.824590 1.237505 0.000738 0.001310 0.002468 + 8 H 4.058684 -0.210957 -0.153551 0.000818 -0.000613 0.000593 + 9 H 2.115895 -2.178376 -2.080107 -0.007029 0.007533 -0.000406 + 10 C 0.110851 2.764440 0.038522 0.001154 -0.000894 -0.001854 + 11 H -1.565620 3.932939 0.151772 0.000422 -0.002354 0.000094 + 12 H 1.927252 3.692147 -0.209554 0.002427 -0.002552 -0.001863 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.370976 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 595.9 + Time prior to 1st pass: 595.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.930D+05 #integrals = 8.785D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3619580701 -2.76D+02 4.43D-04 3.47D-04 596.5 + d= 0,ls=0.0,diis 2 -156.3620186532 -6.06D-05 1.20D-04 9.84D-06 596.8 + d= 0,ls=0.0,diis 3 -156.3620185303 1.23D-07 5.60D-05 1.30D-05 597.1 + d= 0,ls=0.0,diis 4 -156.3620201833 -1.65D-06 1.33D-05 5.31D-07 597.4 + d= 0,ls=0.0,diis 5 -156.3620202432 -6.00D-08 4.16D-06 7.30D-08 597.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3620202530 -9.72D-09 7.79D-07 7.89D-10 598.0 + d= 0,ls=0.0,diis 7 -156.3620202531 -1.19D-10 3.39D-07 9.95D-11 598.3 + + + Total DFT energy = -156.362020253088 + One electron energy = -446.294203944461 + Coulomb energy = 194.423916735579 + Exchange-Corr. energy = -24.603771856763 + Nuclear repulsion energy = 120.112038812556 + + Numeric. integr. density = 31.999978190204 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009828D+01 + MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985180 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.095307D-01 + MO Center= 5.9D-02, 4.7D-02, 4.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338594 2 C s 30 0.252026 6 C s + 6 0.221188 1 C s 45 0.187254 10 C s + 11 0.169035 2 C s 10 -0.162390 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916661D-01 + MO Center= -4.9D-01, -5.4D-01, 7.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535828 1 C s 30 -0.356758 6 C s + 1 -0.175495 1 C s 2 0.166083 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.773627D-01 + MO Center= 3.5D-01, 3.8D-01, 5.5D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412319 10 C s 30 0.397770 6 C s + 13 -0.195295 2 C py 41 -0.169564 10 C s + 40 0.161912 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.167547D-01 + MO Center= 4.9D-02, 4.1D-01, 4.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476920 2 C s 45 -0.282584 10 C s + 30 -0.204047 6 C s 43 -0.202926 10 C py + 6 -0.187155 1 C s 27 -0.152483 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.531781D-01 + MO Center= 4.3D-02, 3.5D-01, 6.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.257412 10 C px 12 0.190684 2 C px + 28 0.176459 6 C py 46 0.165746 10 C px + 49 -0.156390 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.442905D-01 + MO Center= 1.8D-02, 1.4D-01, 7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.217959 2 C py 43 -0.210563 10 C py + 27 0.206844 6 C px 3 -0.177515 1 C px + 36 0.151559 8 H s 21 0.150429 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.369852D-01 + MO Center= 1.2D-01, -5.5D-01, -6.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.260653 6 C pz 5 0.194413 1 C pz + 33 0.186192 6 C pz 38 -0.178422 9 H s + 39 -0.158678 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.877805D-01 + MO Center= -4.8D-01, -8.4D-01, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310998 1 C pz 9 0.248388 1 C pz + 29 -0.219315 6 C pz 19 -0.209462 3 H s + 20 -0.196888 3 H s 33 -0.177687 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721913D-01 + MO Center= -5.6D-01, 2.4D-04, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.284300 1 C py 8 0.224110 1 C py + 42 0.197865 10 C px 21 0.175621 4 H s + 23 -0.167564 5 H s 24 -0.165015 5 H s + 22 0.161648 4 H s 51 0.155080 12 H s + 52 0.153835 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.591435D-01 + MO Center= 6.7D-01, -3.1D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.267675 6 C py 13 -0.229206 2 C py + 32 0.216321 6 C py 43 0.201363 10 C py + 37 0.193046 8 H s 36 0.191255 8 H s + 3 0.160840 1 C px 35 -0.156727 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.307587D-01 + MO Center= 5.1D-02, 2.2D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.291089 2 C px 3 -0.221128 1 C px + 27 -0.217734 6 C px 16 0.204593 2 C px + 7 -0.182249 1 C px 31 -0.170110 6 C px + 42 -0.169929 10 C px 50 0.166477 11 H s + 28 0.160982 6 C py + + Vector 16 Occ=2.000000D+00 E=-2.382018D-01 + MO Center= 2.9D-02, 6.6D-01, 4.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.372401 10 C pz 44 0.345780 10 C pz + 18 0.318088 2 C pz 14 0.307907 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.410511D-02 + MO Center= -3.5D-02, 5.6D-01, 4.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.624186 10 C pz 18 0.619651 2 C pz + 20 0.401652 3 H s 14 0.372025 2 C pz + 39 0.341413 9 H s 44 -0.329544 10 C pz + 6 -0.158231 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.166864D-01 + MO Center= 5.5D-02, -4.3D-01, 6.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.233400 1 C s 30 1.183221 6 C s + 24 -0.717628 5 H s 35 -0.657851 7 H s + 39 -0.643956 9 H s 37 -0.614496 8 H s + 22 -0.606525 4 H s 45 0.606863 10 C s + 20 -0.585101 3 H s 52 -0.555648 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.568113D-01 + MO Center= 4.1D-01, -2.0D-01, 7.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.906351 8 H s 22 0.725523 4 H s + 32 -0.700989 6 C py 35 -0.700124 7 H s + 52 0.679309 12 H s 8 -0.673734 1 C py + 39 -0.624385 9 H s 24 -0.601251 5 H s + 45 -0.510163 10 C s 31 -0.474278 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.695730D-01 + MO Center= -3.7D-01, 7.1D-01, 1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.111749 11 H s 46 0.819557 10 C px + 52 -0.801590 12 H s 22 0.793980 4 H s + 7 0.703162 1 C px 31 0.431675 6 C px + 35 0.413856 7 H s 37 -0.401679 8 H s + 24 -0.396837 5 H s 16 0.346826 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.818333D-01 + MO Center= -1.6D-01, -3.6D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.036227 10 C s 20 0.865285 3 H s + 52 -0.787223 12 H s 6 -0.775209 1 C s + 35 -0.728634 7 H s 39 0.684759 9 H s + 22 0.665258 4 H s 33 0.663216 6 C pz + 9 0.618829 1 C pz 50 -0.585210 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.832173D-01 + MO Center= -6.6D-02, -9.1D-01, -1.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.702702 1 C s 30 -1.582159 6 C s + 39 1.049256 9 H s 24 -0.981357 5 H s + 20 -0.730409 3 H s 37 0.689486 8 H s + 22 -0.582613 4 H s 35 0.474226 7 H s + 33 0.378009 6 C pz 16 0.306864 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.027321D-01 + MO Center= -7.1D-02, 2.1D-01, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.409093 10 C s 50 -0.891263 11 H s + 30 -0.882416 6 C s 9 -0.772751 1 C pz + 20 -0.740602 3 H s 52 -0.728434 12 H s + 37 0.685043 8 H s 24 0.674501 5 H s + 35 0.601368 7 H s 33 -0.545279 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.086928D-01 + MO Center= 2.5D-02, -1.0D+00, -1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.045775 3 H s 35 1.010017 7 H s + 39 -0.970686 9 H s 33 -0.936288 6 C pz + 9 0.897427 1 C pz 24 -0.701615 5 H s + 30 -0.538707 6 C s 37 0.472576 8 H s + 22 -0.440094 4 H s 15 0.344865 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.340124D-01 + MO Center= -1.8D-02, 1.4D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.995626 4 H s 37 -0.946658 8 H s + 32 0.930481 6 C py 50 -0.869113 11 H s + 8 -0.788953 1 C py 24 -0.744434 5 H s + 35 0.723806 7 H s 46 -0.647549 10 C px + 52 0.644397 12 H s 30 0.616954 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.586736D-01 + MO Center= -1.4D-01, -3.4D-01, 1.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.843837 2 C s 6 -1.149085 1 C s + 31 1.099054 6 C px 30 -1.036508 6 C s + 7 -0.946302 1 C px 45 -0.736803 10 C s + 17 -0.690114 2 C py 8 -0.667967 1 C py + 37 -0.424782 8 H s 47 0.391634 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.440513D-01 + MO Center= 1.6D-01, 2.4D-01, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.305398 2 C px 46 -1.466257 10 C px + 30 -1.207053 6 C s 52 1.185469 12 H s + 6 1.055746 1 C s 50 -1.053940 11 H s + 31 1.004208 6 C px 32 -0.935540 6 C py + 8 0.926294 1 C py 7 0.874457 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.207821D-01 + MO Center= 5.2D-02, 1.2D+00, 2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084061 2 C py 45 -2.950803 10 C s + 47 2.776057 10 C py 15 2.292657 2 C s + 7 0.874601 1 C px 31 -0.832271 6 C px + 37 0.600716 8 H s 6 0.540796 1 C s + 22 0.537930 4 H s 32 -0.380900 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.526950D-01 + MO Center= -8.1D-02, -5.0D-01, 5.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.618103 6 C px 8 0.575195 1 C py + 27 -0.461627 6 C px 7 -0.391444 1 C px + 3 0.378817 1 C px 21 -0.368089 4 H s + 43 0.368534 10 C py 4 -0.341645 1 C py + 36 -0.342753 8 H s 23 0.280818 5 H s + + + center of mass + -------------- + x = -0.01787870 y = 0.06187848 z = 0.10422571 + + moments of inertia (a.u.) + ------------------ + 198.282306299120 -8.525221444115 16.682759079994 + -8.525221444115 211.545669891672 2.448082122734 + 16.682759079994 2.448082122734 382.840553778504 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.036191 0.309993 0.309993 -0.656178 + 1 0 1 0 -0.197881 -0.395469 -0.395469 0.593057 + 1 0 0 1 -0.109376 -1.440720 -1.440720 2.772064 + + 2 2 0 0 -18.894802 -74.337347 -74.337347 129.779893 + 2 1 1 0 0.175862 -2.687351 -2.687351 5.550564 + 2 1 0 1 -0.064933 5.264316 5.264316 -10.593565 + 2 0 2 0 -19.440593 -69.101920 -69.101920 118.763246 + 2 0 1 1 -0.337377 0.762179 0.762179 -1.861734 + 2 0 0 2 -20.807631 -16.814680 -16.814680 12.821728 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.443650 -1.277545 0.298589 0.001413 -0.002469 -0.002460 + 2 C -0.030164 0.269737 0.302919 0.001034 -0.001411 0.002340 + 3 H -2.781410 -2.131281 -1.580100 -0.003080 -0.003669 -0.002927 + 4 H -4.050518 -0.073802 0.754568 0.004662 0.000939 -0.001449 + 5 H -2.331040 -2.856467 1.640499 0.000963 -0.002721 -0.001634 + 6 C 2.305693 -1.274311 -0.126576 0.000193 0.000437 0.003502 + 7 H 2.399547 -2.945126 1.100024 0.001406 0.002054 0.008403 + 8 H 4.058216 -0.200739 0.090811 0.001444 -0.001770 0.000731 + 9 H 1.986680 -1.667533 -2.137066 -0.016941 0.020005 0.001269 + 10 C 0.110837 2.764455 0.037311 0.002737 -0.002440 -0.005962 + 11 H -1.549386 3.949615 0.108078 0.001364 -0.004664 0.001655 + 12 H 1.955437 3.624372 -0.278209 0.004805 -0.004291 -0.003468 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.362020 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 598.9 + Time prior to 1st pass: 598.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3231714070 -2.77D+02 7.29D-04 8.62D-04 599.5 + d= 0,ls=0.0,diis 2 -156.3233302372 -1.59D-04 3.19D-04 1.36D-04 599.8 + d= 0,ls=0.0,diis 3 -156.3233355314 -5.29D-06 1.51D-04 1.01D-04 600.1 + d= 0,ls=0.0,diis 4 -156.3233480796 -1.25D-05 3.55D-05 4.80D-06 600.4 + d= 0,ls=0.0,diis 5 -156.3233486699 -5.90D-07 1.01D-05 3.12D-07 600.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3233487134 -4.35D-08 1.94D-06 5.50D-09 600.9 + d= 0,ls=0.0,diis 7 -156.3233487142 -8.22D-10 7.52D-07 4.55D-10 601.2 + + + Total DFT energy = -156.323348714176 + One electron energy = -447.106738094315 + Coulomb energy = 194.806656974865 + Exchange-Corr. energy = -24.590717332289 + Nuclear repulsion energy = 120.567449737563 + + Numeric. integr. density = 32.000025891175 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009380D+01 + MO Center= 5.1D-02, 1.5D+00, -2.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985396 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.212429D-01 + MO Center= 1.1D-01, 4.5D-02, 1.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.365882 2 C s 30 0.255798 6 C s + 6 0.193801 1 C s 10 -0.163704 2 C s + 11 0.163329 2 C s 45 0.163760 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.957130D-01 + MO Center= -6.5D-01, -5.1D-01, 9.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558990 1 C s 30 -0.301657 6 C s + 1 -0.182753 1 C s 2 0.172789 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.741831D-01 + MO Center= 3.6D-01, 4.7D-01, 1.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.421801 10 C s 30 0.400601 6 C s + 13 -0.198135 2 C py 41 -0.170667 10 C s + 40 0.164043 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.170596D-01 + MO Center= 2.2D-01, 2.6D-01, 7.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477135 2 C s 45 -0.279822 10 C s + 30 -0.247070 6 C s 43 -0.184614 10 C py + 6 -0.183326 1 C s 27 -0.165250 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.660548D-01 + MO Center= 2.5D-01, -2.1D-01, 4.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.185143 6 C pz 42 -0.171567 10 C px + 34 0.154003 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.449547D-01 + MO Center= -3.5D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.227706 10 C py 13 0.220827 2 C py + 3 -0.187058 1 C px 27 0.182397 6 C px + 45 -0.164829 10 C s 17 0.161523 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.337351D-01 + MO Center= -2.0D-01, 6.6D-02, 2.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.214277 10 C px 29 0.167159 6 C pz + 5 0.165534 1 C pz 23 0.151430 5 H s + 4 -0.150295 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.936554D-01 + MO Center= -7.4D-01, -5.8D-01, -9.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.303416 1 C pz 9 0.242375 1 C pz + 19 -0.214600 3 H s 20 -0.202210 3 H s + 29 -0.161629 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.738530D-01 + MO Center= -4.0D-01, 8.5D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.269859 1 C py 42 0.222506 10 C px + 8 0.212538 1 C py 23 -0.186472 5 H s + 24 -0.183339 5 H s 51 0.171225 12 H s + 52 0.167720 12 H s 46 0.161259 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.540585D-01 + MO Center= 5.1D-01, -3.8D-01, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.222961 1 C px 28 0.217788 6 C py + 37 0.209713 8 H s 36 0.195878 8 H s + 13 -0.188236 2 C py 32 0.175965 6 C py + 27 0.173871 6 C px 7 0.170463 1 C px + 35 -0.156736 7 H s 43 0.152462 10 C py + + Vector 15 Occ=2.000000D+00 E=-3.225825D-01 + MO Center= 2.2D-01, 4.5D-02, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.266076 2 C px 16 0.202857 2 C px + 28 0.196561 6 C py 27 -0.183493 6 C px + 3 -0.164065 1 C px 29 0.153891 6 C pz + 50 0.154416 11 H s 32 0.152888 6 C py + + Vector 16 Occ=2.000000D+00 E=-2.258820D-01 + MO Center= 1.2D-01, 6.6D-01, -1.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375445 10 C pz 44 0.342936 10 C pz + 18 0.316204 2 C pz 14 0.284078 2 C pz + 33 -0.167431 6 C pz 29 -0.165805 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.121982D-02 + MO Center= -8.3D-02, 5.5D-01, 1.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.658297 2 C pz 48 -0.599836 10 C pz + 20 0.447418 3 H s 14 0.376165 2 C pz + 39 0.358883 9 H s 44 -0.310159 10 C pz + 6 -0.206998 1 C s 9 0.162458 1 C pz + 37 -0.156928 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.053197D-01 + MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.205155 6 C s 6 0.967764 1 C s + 39 -0.885606 9 H s 35 -0.732627 7 H s + 24 -0.669762 5 H s 20 -0.489976 3 H s + 45 0.454006 10 C s 52 -0.429014 12 H s + 15 0.397713 2 C s 37 -0.397242 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.474235D-01 + MO Center= 2.7D-01, 1.3D-01, 5.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.961084 4 H s 37 0.896381 8 H s + 6 -0.845280 1 C s 52 0.687155 12 H s + 39 -0.662049 9 H s 45 -0.576055 10 C s + 32 -0.528070 6 C py 31 -0.493444 6 C px + 35 -0.483666 7 H s 47 -0.447832 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.671620D-01 + MO Center= 1.0D-01, 3.8D-01, 7.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.031002 11 H s 35 0.744483 7 H s + 46 0.704533 10 C px 52 -0.630940 12 H s + 37 -0.616028 8 H s 22 0.595544 4 H s + 33 -0.589993 6 C pz 39 -0.588257 9 H s + 7 0.573267 1 C px 32 0.410861 6 C py + + Vector 21 Occ=0.000000D+00 E= 1.715962D-01 + MO Center= -2.7D-01, -3.6D-01, 3.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.074102 5 H s 39 -0.840213 9 H s + 52 0.784606 12 H s 22 -0.711277 4 H s + 30 0.697615 6 C s 8 0.554023 1 C py + 33 -0.545740 6 C pz 7 -0.534662 1 C px + 45 -0.534927 10 C s 9 -0.512192 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.790945D-01 + MO Center= -5.9D-01, -6.0D-01, -6.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.835297 1 C s 20 -1.121750 3 H s + 24 -0.941048 5 H s 30 -0.902359 6 C s + 45 -0.655203 10 C s 35 0.581989 7 H s + 52 0.499676 12 H s 50 0.492831 11 H s + 37 0.483177 8 H s 22 -0.431020 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.012142D-01 + MO Center= 8.4D-01, 3.7D-01, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.393593 6 C s 45 -1.377130 10 C s + 37 -1.061770 8 H s 50 0.926531 11 H s + 35 -0.841283 7 H s 52 0.790755 12 H s + 33 0.660200 6 C pz 17 0.413301 2 C py + 15 -0.365909 2 C s 39 0.359200 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.099622D-01 + MO Center= -8.8D-01, -6.0D-01, -1.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288239 3 H s 9 1.131839 1 C pz + 22 -0.901605 4 H s 39 -0.658161 9 H s + 24 -0.619402 5 H s 45 -0.622495 10 C s + 35 0.549973 7 H s 15 0.546065 2 C s + 33 -0.506299 6 C pz 30 -0.427716 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.349859D-01 + MO Center= -1.2D-01, 8.9D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.993893 11 H s 32 -0.931289 6 C py + 22 -0.876850 4 H s 35 -0.871452 7 H s + 24 0.853763 5 H s 8 0.756925 1 C py + 37 0.721265 8 H s 46 0.679169 10 C px + 30 -0.620737 6 C s 52 -0.590481 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.570726D-01 + MO Center= -2.3D-01, -3.5D-01, 8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.777782 2 C s 6 -1.196809 1 C s + 31 1.092370 6 C px 7 -0.933027 1 C px + 30 -0.929565 6 C s 8 -0.734084 1 C py + 17 -0.696005 2 C py 45 -0.671738 10 C s + 37 -0.482445 8 H s 47 0.395815 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.373543D-01 + MO Center= 2.1D-01, 3.0D-01, 2.0D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.217196 2 C px 46 -1.453284 10 C px + 30 -1.262185 6 C s 52 1.210039 12 H s + 31 1.050851 6 C px 50 -1.039072 11 H s + 6 1.012965 1 C s 8 0.899316 1 C py + 32 -0.869305 6 C py 7 0.796318 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.066120D-01 + MO Center= 5.0D-02, 1.2D+00, 2.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.994872 2 C py 45 -2.949208 10 C s + 47 2.664657 10 C py 15 2.304370 2 C s + 7 0.847128 1 C px 31 -0.739840 6 C px + 6 0.561807 1 C s 37 0.551951 8 H s + 48 -0.483597 10 C pz 22 0.442386 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.499628D-01 + MO Center= -5.5D-02, -6.0D-01, 4.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.706258 6 C px 8 0.601268 1 C py + 27 -0.451716 6 C px 3 0.420419 1 C px + 7 -0.421701 1 C px 21 -0.349765 4 H s + 15 0.334944 2 C s 36 -0.333826 8 H s + 43 0.333564 10 C py 4 -0.312280 1 C py + + + center of mass + -------------- + x = -0.02891124 y = 0.08800252 z = 0.11813703 + + moments of inertia (a.u.) + ------------------ + 196.154305075836 -11.880817998324 13.607669730608 + -11.880817998324 209.793972525737 7.914944539541 + 13.607669730608 7.914944539541 379.048518261981 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.084669 0.527022 0.527022 -1.138713 + 1 0 1 0 -0.198478 -0.931871 -0.931871 1.665265 + 1 0 0 1 -0.074175 -1.664118 -1.664118 3.254060 + + 2 2 0 0 -19.030533 -73.615428 -73.615428 128.200324 + 2 1 1 0 0.381486 -3.892367 -3.892367 8.166220 + 2 1 0 1 0.200573 4.279462 4.279462 -8.358351 + 2 0 2 0 -19.789065 -68.418149 -68.418149 117.047233 + 2 0 1 1 -0.635125 2.385648 2.385648 -5.406421 + 2 0 0 2 -20.882363 -16.815401 -16.815401 12.748440 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437714 -1.295987 0.299479 0.002561 -0.004512 -0.005308 + 2 C -0.047841 0.293693 0.369803 0.006172 -0.008888 -0.014289 + 3 H -2.878614 -1.985803 -1.627336 -0.004914 -0.004665 -0.003835 + 4 H -3.998743 -0.123516 0.936349 0.008241 0.001714 -0.001516 + 5 H -2.269985 -2.984788 1.495467 0.000759 -0.003892 -0.001791 + 6 C 2.309133 -1.223245 -0.065454 0.005495 -0.008314 0.002426 + 7 H 2.363934 -2.998851 1.067695 0.004121 -0.003416 0.026716 + 8 H 4.064098 -0.182738 0.293966 0.004364 -0.001890 0.002743 + 9 H 1.646680 -0.902189 -2.060499 -0.042636 0.050671 0.008567 + 10 C 0.096930 2.772378 -0.042175 0.004618 -0.003556 -0.017055 + 11 H -1.548525 3.949634 0.107703 0.004743 -0.008402 0.006417 + 12 H 1.959391 3.612487 -0.329199 0.006477 -0.004850 -0.003074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.323349 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 601.9 + Time prior to 1st pass: 601.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2278277529 -2.76D+02 8.16D-04 6.27D-04 602.6 + d= 0,ls=0.0,diis 2 -156.2279845432 -1.57D-04 3.00D-04 3.47D-05 602.9 + d= 0,ls=0.0,diis 3 -156.2279753870 9.16D-06 2.00D-04 1.06D-04 603.2 + d= 0,ls=0.0,diis 4 -156.2279903829 -1.50D-05 4.11D-05 4.85D-06 603.4 + d= 0,ls=0.0,diis 5 -156.2279910759 -6.93D-07 1.36D-05 2.89D-07 603.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2279911162 -4.03D-08 3.20D-06 1.90D-08 604.0 + d= 0,ls=0.0,diis 7 -156.2279911192 -3.02D-09 1.07D-06 6.98D-10 604.3 + + + Total DFT energy = -156.227991119221 + One electron energy = -446.070010220637 + Coulomb energy = 194.191995053887 + Exchange-Corr. energy = -24.523012741060 + Nuclear repulsion energy = 120.173036788590 + + Numeric. integr. density = 31.999990068006 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009065D+01 + MO Center= 5.2D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985555 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.410659D-01 + MO Center= 1.2D-01, 5.1D-02, -4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450427 2 C s 30 0.184325 6 C s + 10 -0.173845 2 C s 6 0.172628 1 C s + 11 0.164216 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.025351D-01 + MO Center= -8.0D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572348 1 C s 30 -0.201708 6 C s + 1 -0.188254 1 C s 2 0.178607 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.660453D-01 + MO Center= 4.3D-01, 4.2D-01, 6.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.410217 10 C s 30 0.402121 6 C s + 13 -0.201260 2 C py 41 -0.162138 10 C s + 40 0.157965 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.313930D-01 + MO Center= 4.8D-01, 9.6D-02, 9.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459081 2 C s 30 -0.331468 6 C s + 45 -0.296198 10 C s 6 -0.163963 1 C s + 27 -0.156869 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.755630D-01 + MO Center= -1.3D-01, -1.3D-01, 1.2D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177111 2 C px 42 0.172063 10 C px + 15 -0.167307 2 C s 3 -0.152331 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.485434D-01 + MO Center= -5.5D-02, 1.4D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.208263 2 C py 43 -0.203744 10 C py + 27 0.191056 6 C px 45 -0.191468 10 C s + 4 0.179323 1 C py 17 0.171949 2 C py + 3 -0.156793 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.310768D-01 + MO Center= -6.3D-01, -2.2D-01, 4.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.281442 1 C pz 9 0.221289 1 C pz + 19 -0.155267 3 H s 42 0.152742 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.842304D-01 + MO Center= -5.3D-01, 1.7D-02, 5.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.234109 10 C py 13 0.220056 2 C py + 4 -0.194492 1 C py 21 -0.172859 4 H s + 22 -0.169803 4 H s 8 -0.154823 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.756093D-01 + MO Center= 5.6D-02, 1.4D-01, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244146 10 C px 4 0.194186 1 C py + 46 0.177431 10 C px 28 -0.170574 6 C py + 8 0.155289 1 C py 51 0.155154 12 H s + 23 -0.150914 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.588604D-01 + MO Center= 2.1D-01, -1.3D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.219059 1 C px 7 0.171319 1 C px + 37 0.170226 8 H s 28 0.163671 6 C py + 12 -0.159651 2 C px 13 -0.157764 2 C py + 36 0.155145 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.385263D-01 + MO Center= 1.1D-01, -8.1D-02, -4.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231558 2 C px 39 -0.193839 9 H s + 14 0.180520 2 C pz 27 -0.179320 6 C px + 16 0.173511 2 C px 28 0.162495 6 C py + 18 0.156790 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.745059D-01 + MO Center= 5.4D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.429692 10 C pz 33 -0.388893 6 C pz + 44 0.339538 10 C pz 29 -0.287410 6 C pz + 18 0.190734 2 C pz 39 0.175623 9 H s + 30 0.168662 6 C s + + Vector 17 Occ=0.000000D+00 E= 1.237688D-02 + MO Center= 5.7D-01, 1.1D-01, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.623395 6 C s 39 -0.583948 9 H s + 33 -0.483172 6 C pz 48 -0.463867 10 C pz + 45 0.320329 10 C s 18 0.316873 2 C pz + 29 -0.273158 6 C pz 44 -0.272495 10 C pz + 35 -0.266018 7 H s 14 0.196117 2 C pz + + Vector 18 Occ=0.000000D+00 E= 3.547934D-02 + MO Center= 1.0D-01, -3.1D-03, -5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.062044 9 H s 18 0.717082 2 C pz + 20 0.530708 3 H s 14 0.347908 2 C pz + 15 -0.337496 2 C s 6 -0.299741 1 C s + 48 -0.287995 10 C pz 30 -0.244892 6 C s + 9 0.193168 1 C pz 38 0.167894 9 H s + + Vector 19 Occ=0.000000D+00 E= 1.279631D-01 + MO Center= -3.2D-01, -1.3D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.376717 1 C s 24 -0.854115 5 H s + 22 -0.846716 4 H s 37 -0.657603 8 H s + 52 -0.660230 12 H s 45 0.604736 10 C s + 30 0.552398 6 C s 47 0.494568 10 C py + 35 -0.476992 7 H s 50 -0.478321 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.600756D-01 + MO Center= 3.2D-03, -8.0D-01, 4.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.046028 7 H s 24 0.895728 5 H s + 8 0.840967 1 C py 22 -0.814245 4 H s + 32 0.793733 6 C py 37 -0.758615 8 H s + 6 0.436169 1 C s 33 -0.379452 6 C pz + 15 -0.331106 2 C s 9 -0.274191 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.644487D-01 + MO Center= -5.1D-01, 3.5D-01, 2.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.939528 11 H s 22 0.832528 4 H s + 7 0.814270 1 C px 52 -0.800340 12 H s + 46 0.739541 10 C px 24 -0.710931 5 H s + 6 0.467005 1 C s 35 0.431359 7 H s + 15 -0.387454 2 C s 16 0.388367 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.766566D-01 + MO Center= -3.1D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.706586 1 C s 20 -1.151475 3 H s + 30 -0.793090 6 C s 52 0.727303 12 H s + 37 0.702464 8 H s 45 -0.693239 10 C s + 24 -0.680918 5 H s 22 -0.527241 4 H s + 35 0.497516 7 H s 31 -0.391097 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.992340D-01 + MO Center= 7.2D-01, -7.0D-02, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.714790 6 C s 45 -1.041830 10 C s + 37 -1.007742 8 H s 35 -0.941831 7 H s + 50 0.723572 11 H s 52 0.669868 12 H s + 15 -0.651906 2 C s 20 -0.609504 3 H s + 9 -0.522996 1 C pz 17 0.393638 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.060518D-01 + MO Center= -9.2D-01, 1.4D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.370691 10 C s 20 -1.192609 3 H s + 9 -1.084071 1 C pz 50 -0.837683 11 H s + 22 0.797243 4 H s 52 -0.658726 12 H s + 24 0.640338 5 H s 15 -0.531365 2 C s + 18 0.440301 2 C pz 39 0.405959 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.407646D-01 + MO Center= -3.4D-01, -4.8D-02, 1.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.578149 2 C s 6 -1.000751 1 C s + 7 -0.998266 1 C px 50 0.833510 11 H s + 30 -0.817487 6 C s 31 0.786131 6 C px + 45 -0.773883 10 C s 46 0.606255 10 C px + 17 -0.517028 2 C py 24 0.491808 5 H s + + Vector 26 Occ=0.000000D+00 E= 2.439999D-01 + MO Center= 2.4D-01, 1.1D-02, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.007640 8 H s 35 0.990196 7 H s + 15 0.978629 2 C s 8 -0.892895 1 C py + 32 0.836694 6 C py 22 0.794069 4 H s + 50 -0.761360 11 H s 52 0.760093 12 H s + 24 -0.651841 5 H s 46 -0.630657 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.452395D-01 + MO Center= 3.3D-01, 1.7D-01, 7.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.306418 2 C px 30 -1.349829 6 C s + 46 -1.334561 10 C px 32 -1.188009 6 C py + 15 1.100337 2 C s 31 1.033771 6 C px + 52 1.026118 12 H s 50 -0.992595 11 H s + 6 0.939131 1 C s 7 0.851093 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.983761D-01 + MO Center= 1.4D-01, 9.4D-01, -3.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.830364 2 C py 45 -2.439086 10 C s + 47 2.367243 10 C py 15 1.573672 2 C s + 31 -1.158660 6 C px 37 0.742106 8 H s + 7 0.706870 1 C px 30 0.677987 6 C s + 52 -0.488106 12 H s 22 0.466077 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.460634D-01 + MO Center= -1.9D-01, -4.1D-01, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.539067 1 C py 31 0.475098 6 C px + 7 -0.470283 1 C px 47 -0.422136 10 C py + 3 0.411964 1 C px 43 0.410803 10 C py + 27 -0.407711 6 C px 21 -0.372731 4 H s + 4 -0.321958 1 C py 32 0.297800 6 C py + + + center of mass + -------------- + x = -0.01024094 y = 0.07078459 z = 0.10270771 + + moments of inertia (a.u.) + ------------------ + 196.607537966981 -10.799866004667 6.287928065357 + -10.799866004667 213.082614351324 19.204843789729 + 6.287928065357 19.204843789729 381.978008066547 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.259293 0.311290 0.311290 -0.881874 + 1 0 1 0 -0.230813 -0.881288 -0.881288 1.531762 + 1 0 0 1 -0.028804 -1.485046 -1.485046 2.941288 + + 2 2 0 0 -19.353813 -74.258962 -74.258962 129.164111 + 2 1 1 0 0.788549 -3.710262 -3.710262 8.209072 + 2 1 0 1 0.188774 2.074109 2.074109 -3.959444 + 2 0 2 0 -20.522947 -68.594995 -68.594995 116.667042 + 2 0 1 1 -0.641754 5.747726 5.747726 -12.137206 + 2 0 0 2 -20.998006 -17.047294 -17.047294 13.096583 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.441115 -1.296831 0.297809 0.001555 -0.003576 -0.002900 + 2 C 0.022154 0.215186 0.235574 0.011419 -0.019452 -0.008848 + 3 H -2.988952 -1.934273 -1.604894 -0.002447 -0.001694 -0.002611 + 4 H -3.940516 -0.086828 1.025651 0.003583 0.000705 -0.001219 + 5 H -2.269189 -2.986306 1.485465 -0.000721 -0.002968 -0.001092 + 6 C 2.372988 -1.275213 0.146101 0.004098 -0.004770 0.023006 + 7 H 2.389883 -3.077752 1.203199 0.003558 -0.003326 0.022985 + 8 H 4.106184 -0.179531 0.309413 0.002126 0.000437 -0.000372 + 9 H 1.088927 -0.191228 -2.081397 -0.040255 0.052468 -0.013910 + 10 C 0.098827 2.764149 -0.210185 0.005679 -0.006177 -0.024199 + 11 H -1.540111 3.903521 0.124230 0.006981 -0.006722 0.009482 + 12 H 1.954777 3.640416 -0.336171 0.004425 -0.004926 -0.000322 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.227991 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 605.0 + Time prior to 1st pass: 605.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2263076401 -2.76D+02 8.05D-04 6.18D-04 605.7 + d= 0,ls=0.0,diis 2 -156.2264599377 -1.52D-04 2.54D-04 2.64D-05 606.0 + d= 0,ls=0.0,diis 3 -156.2264537028 6.23D-06 1.75D-04 7.66D-05 606.3 + d= 0,ls=0.0,diis 4 -156.2264643475 -1.06D-05 4.06D-05 4.65D-06 606.6 + d= 0,ls=0.0,diis 5 -156.2264650143 -6.67D-07 1.22D-05 2.62D-07 606.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2264650501 -3.58D-08 2.93D-06 1.53D-08 607.2 + d= 0,ls=0.0,diis 7 -156.2264650525 -2.37D-09 8.89D-07 6.15D-10 607.5 + + + Total DFT energy = -156.226465052515 + One electron energy = -446.031892644378 + Coulomb energy = 194.171634722933 + Exchange-Corr. energy = -24.522898455763 + Nuclear repulsion energy = 120.156691324693 + + Numeric. integr. density = 31.999983532240 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009097D+01 + MO Center= 1.3D+00, -6.7D-01, 2.3D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.414380D-01 + MO Center= 9.7D-02, 9.0D-02, -5.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452407 2 C s 45 0.182406 10 C s + 10 -0.174065 2 C s 6 0.172531 1 C s + 11 0.164298 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.027023D-01 + MO Center= -8.4D-01, -4.0D-01, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572348 1 C s 45 -0.200107 10 C s + 1 -0.188337 1 C s 2 0.178717 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.658565D-01 + MO Center= 5.5D-01, 2.0D-01, 9.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.409878 6 C s 45 -0.401494 10 C s + 13 -0.175639 2 C py 26 0.161971 6 C s + 25 -0.157845 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.318232D-01 + MO Center= 3.1D-01, 4.0D-01, 4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458325 2 C s 45 -0.332550 10 C s + 30 -0.297567 6 C s 43 -0.182300 10 C py + 6 -0.163075 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.757446D-01 + MO Center= -1.9D-01, -2.2D-02, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187966 1 C px 15 0.168935 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.486193D-01 + MO Center= 5.8D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.219994 1 C py 27 0.200269 6 C px + 30 0.191235 6 C s 42 -0.166218 10 C px + 8 0.155328 1 C py 12 -0.150661 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.312333D-01 + MO Center= -5.4D-01, -3.8D-01, 6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.259437 1 C pz 9 0.204958 1 C pz + 28 0.179671 6 C py 19 -0.155738 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.838911D-01 + MO Center= -2.8D-01, -4.2D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.195359 1 C pz 28 -0.177840 6 C py + 23 0.173263 5 H s 24 0.170473 5 H s + 27 0.170006 6 C px 9 0.159439 1 C pz + 12 -0.157617 2 C px 43 -0.157936 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.757313D-01 + MO Center= 1.2D-01, 5.9D-02, 1.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.224372 10 C px 28 -0.200027 6 C py + 4 0.195433 1 C py 46 0.166809 10 C px + 8 0.156112 1 C py 36 -0.153101 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.591973D-01 + MO Center= -2.5D-02, 2.8D-01, 5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.229705 2 C px 3 0.223651 1 C px + 42 0.205407 10 C px 7 0.177679 1 C px + 27 0.173572 6 C px 52 0.166035 12 H s + 46 0.162694 10 C px 51 0.151526 12 H s + 16 -0.150370 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.392899D-01 + MO Center= -2.2D-02, 1.3D-01, -7.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254498 2 C py 43 -0.203734 10 C py + 39 -0.193524 9 H s 17 0.191828 2 C py + 44 0.166362 10 C pz 29 0.152674 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.730998D-01 + MO Center= 6.4D-01, 2.4D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.415331 6 C pz 48 -0.403099 10 C pz + 29 0.321195 6 C pz 44 -0.310206 10 C pz + 18 0.206958 2 C pz 39 0.171613 9 H s + 45 0.167241 10 C s 14 0.150779 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.047661D-02 + MO Center= 4.2D-01, 3.9D-01, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.617311 10 C s 39 0.599060 9 H s + 48 0.484987 10 C pz 33 0.452185 6 C pz + 30 -0.321506 6 C s 18 -0.288228 2 C pz + 44 0.274514 10 C pz 29 0.271985 6 C pz + 50 0.259656 11 H s 38 0.190627 9 H s + + Vector 18 Occ=0.000000D+00 E= 3.579629D-02 + MO Center= 1.1D-01, -3.7D-02, -5.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.056219 9 H s 18 0.734389 2 C pz + 20 0.533906 3 H s 14 0.352649 2 C pz + 15 -0.348071 2 C s 6 -0.296561 1 C s + 33 -0.279892 6 C pz 45 -0.221057 10 C s + 9 0.204198 1 C pz 38 0.164466 9 H s + + Vector 19 Occ=0.000000D+00 E= 1.278312D-01 + MO Center= -3.4D-01, -1.1D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.376562 1 C s 22 -0.852889 4 H s + 24 -0.851383 5 H s 37 -0.657495 8 H s + 52 -0.654557 12 H s 30 0.603719 6 C s + 45 0.556991 10 C s 47 0.526086 10 C py + 50 -0.482032 11 H s 35 -0.479309 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.603663D-01 + MO Center= -7.6D-01, 4.8D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.030338 11 H s 22 0.916894 4 H s + 24 -0.830099 5 H s 46 0.814040 10 C px + 52 -0.756254 12 H s 7 0.699161 1 C px + 8 -0.571372 1 C py 6 0.424791 1 C s + 15 -0.331102 2 C s 47 -0.306270 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.643607D-01 + MO Center= -6.2D-03, -5.0D-01, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.948280 7 H s 8 0.843804 1 C py + 24 0.806007 5 H s 37 -0.793268 8 H s + 22 -0.705555 4 H s 32 0.683678 6 C py + 6 0.508265 1 C s 50 0.452263 11 H s + 15 -0.405901 2 C s 33 -0.316163 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.766512D-01 + MO Center= -3.9D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.705861 1 C s 20 -1.152437 3 H s + 45 -0.781323 10 C s 37 0.741764 8 H s + 30 -0.700633 6 C s 52 0.699819 12 H s + 22 -0.664283 4 H s 24 -0.543369 5 H s + 50 0.491422 11 H s 31 -0.429885 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.996138D-01 + MO Center= 3.2D-01, 7.2D-01, 5.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.726381 10 C s 30 -1.068912 6 C s + 52 -1.014058 12 H s 50 -0.951018 11 H s + 35 0.734663 7 H s 37 0.685958 8 H s + 15 -0.626197 2 C s 20 -0.579285 3 H s + 9 -0.521034 1 C pz 17 -0.416482 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.058758D-01 + MO Center= -4.0D-01, -8.6D-01, 1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.350561 6 C s 20 -1.207453 3 H s + 9 -1.109772 1 C pz 35 -0.822390 7 H s + 24 0.805079 5 H s 22 0.641379 4 H s + 37 -0.641068 8 H s 15 -0.555384 2 C s + 39 0.418740 9 H s 18 0.402504 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.404150D-01 + MO Center= -2.6D-01, -2.0D-01, 2.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.587170 2 C s 6 -1.005563 1 C s + 47 0.832234 10 C py 35 0.823859 7 H s + 45 -0.820604 10 C s 8 -0.772573 1 C py + 30 -0.774316 6 C s 7 -0.724891 1 C px + 31 0.597890 6 C px 16 -0.547091 2 C px + + Vector 26 Occ=0.000000D+00 E= 2.444198D-01 + MO Center= 9.6D-02, 3.0D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.015036 10 C px 52 -1.013904 12 H s + 50 1.004403 11 H s 15 0.949662 2 C s + 7 -0.789343 1 C px 24 0.784935 5 H s + 35 -0.768878 7 H s 37 0.766000 8 H s + 32 -0.683847 6 C py 22 -0.658801 4 H s + + Vector 27 Occ=0.000000D+00 E= 3.454979D-01 + MO Center= 2.9D-01, 2.4D-01, 6.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.724231 2 C py 16 1.536025 2 C px + 47 1.478418 10 C py 32 -1.423025 6 C py + 45 -1.350330 10 C s 7 1.137131 1 C px + 15 1.121447 2 C s 37 1.016849 8 H s + 35 -0.989015 7 H s 6 0.935417 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.980846D-01 + MO Center= 8.5D-01, -3.1D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.409434 6 C s 16 2.241852 2 C px + 31 2.201650 6 C px 17 -1.755410 2 C py + 15 1.530752 2 C s 32 -0.970215 6 C py + 47 -0.868431 10 C py 8 0.830848 1 C py + 46 -0.799231 10 C px 52 0.748231 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.459917D-01 + MO Center= -4.6D-01, 6.2D-02, -3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.627187 1 C py 46 -0.506854 10 C px + 4 -0.482990 1 C py 31 0.413031 6 C px + 42 0.393460 10 C px 27 -0.383707 6 C px + 23 0.375093 5 H s 9 -0.331578 1 C pz + 21 -0.278670 4 H s 51 0.264153 12 H s + + + center of mass + -------------- + x = 0.01588043 y = 0.02624284 z = 0.10890733 + + moments of inertia (a.u.) + ------------------ + 196.981456500373 -12.279985207104 -2.600996062893 + -12.279985207104 217.881912542837 34.461948110750 + -2.600996062893 34.461948110750 377.275053888825 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.329590 0.009999 0.009999 -0.349588 + 1 0 1 0 -0.116881 -0.376186 -0.376186 0.635491 + 1 0 0 1 -0.050929 -1.555493 -1.555493 3.060057 + + 2 2 0 0 -19.384593 -74.112589 -74.112589 128.840585 + 2 1 1 0 0.717533 -4.247806 -4.247806 9.213146 + 2 1 0 1 -0.407391 -0.723444 -0.723444 1.039496 + 2 0 2 0 -20.185148 -67.218437 -67.218437 114.251727 + 2 0 1 1 0.359227 10.575424 10.575424 -20.791621 + 2 0 0 2 -21.317919 -18.602456 -18.602456 15.886993 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.434438 -1.307976 0.298934 -0.001879 0.002212 -0.003643 + 2 C 0.135662 0.017235 0.260433 -0.009520 0.017183 -0.013860 + 3 H -3.007586 -1.900789 -1.609822 -0.002174 -0.001704 -0.002409 + 4 H -3.922445 -0.064433 1.028128 -0.002634 0.000424 -0.001696 + 5 H -2.297271 -2.990576 1.479147 0.002400 0.002226 -0.001464 + 6 C 2.381701 -1.267565 0.432710 0.000947 0.002017 -0.025155 + 7 H 2.437830 -3.117550 1.255560 -0.002981 0.010782 0.006881 + 8 H 4.107312 -0.160730 0.270960 -0.001764 0.006065 -0.002108 + 9 H 0.673124 0.540738 -2.196412 0.024383 -0.060251 0.004074 + 10 C 0.125812 2.697861 -0.484500 -0.004820 0.010910 0.019782 + 11 H -1.526186 3.831556 0.092025 -0.003227 0.009057 0.020206 + 12 H 1.933212 3.659946 -0.304985 0.001267 0.001079 -0.000607 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.226465 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 608.2 + Time prior to 1st pass: 608.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.947D+05 #integrals = 8.856D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3218378476 -2.77D+02 7.49D-04 8.31D-04 608.9 + d= 0,ls=0.0,diis 2 -156.3219975675 -1.60D-04 3.06D-04 1.23D-04 609.3 + d= 0,ls=0.0,diis 3 -156.3220021819 -4.61D-06 1.45D-04 9.54D-05 609.5 + d= 0,ls=0.0,diis 4 -156.3220140638 -1.19D-05 3.26D-05 3.90D-06 609.8 + d= 0,ls=0.0,diis 5 -156.3220145363 -4.73D-07 9.86D-06 2.99D-07 610.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3220145782 -4.19D-08 2.05D-06 6.22D-09 610.4 + d= 0,ls=0.0,diis 7 -156.3220145792 -9.35D-10 8.32D-07 5.59D-10 610.7 + + + Total DFT energy = -156.322014579150 + One electron energy = -447.039589084326 + Coulomb energy = 194.770379625100 + Exchange-Corr. energy = -24.588310171023 + Nuclear repulsion energy = 120.535505051098 + + Numeric. integr. density = 32.000025398914 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009379D+01 + MO Center= 1.3D+00, -6.5D-01, 3.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985400 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.214951D-01 + MO Center= 8.1D-02, 1.0D-01, 6.0D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.367049 2 C s 45 0.255712 10 C s + 6 0.193041 1 C s 10 -0.163798 2 C s + 11 0.163255 2 C s 30 0.162938 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.957948D-01 + MO Center= -8.0D-01, -2.6D-01, 5.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559493 1 C s 45 -0.300504 10 C s + 1 -0.182938 1 C s 2 0.172975 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.740298D-01 + MO Center= 5.7D-01, 1.0D-01, 7.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422166 6 C s 45 -0.399763 10 C s + 26 0.170845 6 C s 25 -0.164214 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.173000D-01 + MO Center= 3.1D-01, 1.1D-01, 9.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476294 2 C s 30 -0.279535 6 C s + 45 -0.249260 10 C s 6 -0.182466 1 C s + 43 -0.180201 10 C py 27 -0.169193 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.663242D-01 + MO Center= -6.1D-02, 3.4D-01, -8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.182233 10 C py 49 0.153578 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.450627D-01 + MO Center= 1.7D-01, -1.0D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.204919 1 C py 12 -0.196553 2 C px + 42 -0.192855 10 C px 27 0.177183 6 C px + 30 0.165723 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.332940D-01 + MO Center= -7.4D-02, -1.8D-01, 6.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216190 6 C py 44 0.171728 10 C pz + 21 0.152542 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.935374D-01 + MO Center= -8.7D-01, -3.4D-01, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.321201 1 C pz 9 0.255998 1 C pz + 19 -0.214025 3 H s 20 -0.201711 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.738727D-01 + MO Center= -1.7D-01, -3.0D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.208886 6 C px 3 0.201656 1 C px + 4 -0.197803 1 C py 21 -0.184842 4 H s + 22 -0.181535 4 H s 36 0.171137 8 H s + 37 0.167488 8 H s 8 -0.160252 1 C py + 7 0.156459 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.542153D-01 + MO Center= -8.2D-02, 6.6D-01, -3.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.266679 10 C px 12 -0.236785 2 C px + 46 0.215905 10 C px 52 0.208690 12 H s + 51 0.194707 12 H s 3 0.192768 1 C px + 50 -0.155514 11 H s 7 0.151647 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.226608D-01 + MO Center= 1.3D-01, 2.0D-01, 7.8D-04, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.301177 2 C py 17 0.221601 2 C py + 44 0.220013 10 C pz 43 -0.212078 10 C py + 48 0.182000 10 C pz 47 -0.160812 10 C py + 35 0.153329 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.251177D-01 + MO Center= 6.0D-01, -1.9D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.363452 6 C pz 18 0.330304 2 C pz + 29 0.329913 6 C pz 14 0.290999 2 C pz + 44 -0.178778 10 C pz 48 -0.178742 10 C pz + 39 0.151189 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.130867D-02 + MO Center= 4.0D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.635616 2 C pz 33 -0.583004 6 C pz + 20 0.446340 3 H s 14 0.367103 2 C pz + 39 0.357693 9 H s 29 -0.294472 6 C pz + 6 -0.205576 1 C s 32 -0.182307 6 C py + 9 0.172946 1 C pz 52 -0.157258 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.044757D-01 + MO Center= -3.4D-01, 6.3D-01, -3.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.205416 10 C s 6 0.951001 1 C s + 39 -0.904499 9 H s 50 -0.728202 11 H s + 22 -0.658944 4 H s 20 -0.487598 3 H s + 30 0.445051 6 C s 37 -0.418241 8 H s + 7 -0.402555 1 C px 48 -0.397687 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.468703D-01 + MO Center= 2.4D-01, 1.7D-01, 4.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.969206 5 H s 52 0.890353 12 H s + 6 -0.871581 1 C s 37 0.687281 8 H s + 39 -0.672321 9 H s 46 -0.629271 10 C px + 30 -0.583377 6 C s 31 -0.466972 6 C px + 50 -0.444786 11 H s 48 -0.440178 10 C pz + + Vector 20 Occ=0.000000D+00 E= 1.667232D-01 + MO Center= 3.3D-01, 1.6D-02, 1.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.014404 7 H s 50 0.782019 11 H s + 46 0.651330 10 C px 32 0.647647 6 C py + 52 -0.636985 12 H s 37 -0.610472 8 H s + 39 -0.597566 9 H s 24 0.550074 5 H s + 48 -0.522405 10 C pz 7 0.442915 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.714032D-01 + MO Center= -4.9D-01, -4.9D-02, 1.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.096070 4 H s 8 -0.856354 1 C py + 39 -0.808881 9 H s 37 0.785465 8 H s + 24 -0.730380 5 H s 45 0.691933 10 C s + 47 -0.519749 10 C py 30 -0.498886 6 C s + 50 0.411274 11 H s 20 -0.375578 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.789599D-01 + MO Center= -8.0D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.831375 1 C s 20 -1.132056 3 H s + 22 -0.915605 4 H s 45 -0.873466 10 C s + 30 -0.670431 6 C s 50 0.587431 11 H s + 37 0.528196 8 H s 35 0.484145 7 H s + 52 0.478829 12 H s 24 -0.449780 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.008921D-01 + MO Center= 7.3D-01, 5.8D-01, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.402311 10 C s 30 1.386098 6 C s + 52 1.058726 12 H s 35 -0.931733 7 H s + 50 0.841151 11 H s 37 -0.796463 8 H s + 48 -0.599017 10 C pz 17 0.477955 2 C py + 15 0.356846 2 C s 47 -0.342324 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.097971D-01 + MO Center= -9.6D-01, -4.7D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.290775 3 H s 9 1.182700 1 C pz + 24 -0.905164 5 H s 39 -0.647936 9 H s + 22 -0.618319 4 H s 30 -0.616573 6 C s + 15 0.551139 2 C s 50 0.550494 11 H s + 48 -0.464789 10 C pz 45 -0.444199 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.348612D-01 + MO Center= -3.0D-02, -6.8D-02, 2.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.997515 7 H s 24 -0.866784 5 H s + 50 -0.866078 11 H s 22 0.856314 4 H s + 46 -0.795782 10 C px 8 -0.769123 1 C py + 52 0.715611 12 H s 45 -0.629502 10 C s + 32 0.592697 6 C py 37 -0.586521 8 H s + + Vector 26 Occ=0.000000D+00 E= 2.565232D-01 + MO Center= -4.4D-01, 2.1D-02, 2.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.766338 2 C s 6 -1.195295 1 C s + 7 -1.093523 1 C px 47 0.974881 10 C py + 45 -0.916115 10 C s 16 -0.696961 2 C px + 30 -0.663401 6 C s 52 -0.493201 12 H s + 46 0.471490 10 C px 8 -0.451368 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.373170D-01 + MO Center= 3.5D-01, 5.3D-02, 3.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799126 2 C py 32 -1.314759 6 C py + 47 1.299692 10 C py 45 -1.268038 10 C s + 16 1.221829 2 C px 37 1.208334 8 H s + 7 1.163935 1 C px 35 -1.037160 7 H s + 6 1.009518 1 C s 31 -0.562748 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.067442D-01 + MO Center= 9.9D-01, -5.0D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.941052 6 C s 16 2.687829 2 C px + 31 2.380003 6 C px 15 2.298348 2 C s + 17 -1.336345 2 C py 32 -1.287043 6 C py + 8 0.865621 1 C py 46 -0.737244 10 C px + 6 0.557150 1 C s 52 0.554625 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.495855D-01 + MO Center= -5.5D-01, 2.7D-01, -9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616905 1 C py 47 -0.567078 10 C py + 4 -0.491549 1 C py 46 -0.453544 10 C px + 42 0.404394 10 C px 23 0.350865 5 H s + 51 0.332606 12 H s 15 -0.330291 2 C s + 27 -0.324998 6 C px 9 -0.320320 1 C pz + + + center of mass + -------------- + x = 0.01965422 y = 0.00512598 z = 0.12967184 + + moments of inertia (a.u.) + ------------------ + 194.992091020113 -14.545744314198 -7.810051761273 + -14.545744314198 223.174060053651 44.394202219352 + -7.810051761273 44.394202219352 367.334624985772 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.204034 0.088003 0.088003 -0.380039 + 1 0 1 0 0.007975 -0.200207 -0.200207 0.408389 + 1 0 0 1 -0.103918 -1.756255 -1.756255 3.408591 + + 2 2 0 0 -19.136897 -73.546099 -73.546099 127.955301 + 2 1 1 0 0.371435 -5.026810 -5.026810 10.425054 + 2 1 0 1 -0.290276 -2.223749 -2.223749 4.157222 + 2 0 2 0 -19.407082 -64.844089 -64.844089 110.281096 + 2 0 1 1 0.182736 13.614290 13.614290 -27.045843 + 2 0 0 2 -21.165916 -20.490322 -20.490322 19.814728 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.432077 -1.305322 0.299894 -0.002033 0.003018 -0.006571 + 2 C 0.149218 -0.050141 0.419664 -0.002612 0.007141 -0.018083 + 3 H -2.992003 -1.789488 -1.657868 -0.006007 -0.002734 -0.003952 + 4 H -3.923753 -0.064658 1.038283 -0.002658 0.001946 -0.002765 + 5 H -2.345738 -3.042539 1.392171 0.005794 0.005587 -0.002109 + 6 C 2.365582 -1.232544 0.596425 0.001997 0.001653 -0.018140 + 7 H 2.474806 -3.150634 1.252476 -0.005205 0.009158 0.003888 + 8 H 4.087906 -0.143596 0.271079 -0.000145 0.007007 -0.004962 + 9 H 0.362677 1.359672 -2.422511 0.019305 -0.060149 0.025157 + 10 C 0.166709 2.567143 -0.671862 -0.004656 0.010729 0.001525 + 11 H -1.453409 3.741036 -0.013442 -0.004247 0.011304 0.024379 + 12 H 1.912884 3.623786 -0.316316 0.000468 0.005340 0.001632 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.322015 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 611.4 + Time prior to 1st pass: 611.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.927D+05 #integrals = 8.823D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3618378339 -2.76D+02 4.88D-04 3.78D-04 612.0 + d= 0,ls=0.0,diis 2 -156.3619105780 -7.27D-05 1.16D-04 8.96D-06 612.3 + d= 0,ls=0.0,diis 3 -156.3619108116 -2.34D-07 5.08D-05 1.06D-05 612.6 + d= 0,ls=0.0,diis 4 -156.3619121614 -1.35D-06 1.20D-05 3.29D-07 612.9 + d= 0,ls=0.0,diis 5 -156.3619121901 -2.88D-08 4.99D-06 1.11D-07 613.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3619122050 -1.49D-08 9.02D-07 1.10D-09 613.5 + d= 0,ls=0.0,diis 7 -156.3619122052 -1.67D-10 4.06D-07 1.43D-10 613.8 + + + Total DFT energy = -156.361912205178 + One electron energy = -446.072793820483 + Coulomb energy = 194.310788528589 + Exchange-Corr. energy = -24.598784496057 + Nuclear repulsion energy = 119.998877582772 + + Numeric. integr. density = 31.999976417760 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009863D+01 + MO Center= 1.2D+00, -6.3D-01, 3.6D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985184 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.089901D-01 + MO Center= 5.5D-02, 6.1D-02, 3.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338861 2 C s 45 0.252427 10 C s + 6 0.220481 1 C s 30 0.187763 6 C s + 11 0.168972 2 C s 10 -0.162329 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.913511D-01 + MO Center= -7.4D-01, -1.1D-01, 6.0D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537019 1 C s 45 -0.354353 10 C s + 1 -0.175915 1 C s 2 0.166522 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770266D-01 + MO Center= 4.9D-01, 1.4D-01, 4.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412014 6 C s 45 -0.399775 10 C s + 26 0.169295 6 C s 25 -0.161652 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.165938D-01 + MO Center= 3.5D-01, -1.2D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476882 2 C s 30 -0.283062 6 C s + 45 -0.204434 10 C s 6 -0.186129 1 C s + 27 -0.183716 6 C px 43 -0.157231 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.528779D-01 + MO Center= 3.0D-01, -9.2D-02, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.238488 6 C py 3 -0.157600 1 C px + 34 -0.156827 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439533D-01 + MO Center= 1.1D-01, -5.2D-03, 9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199243 1 C py 27 0.193243 6 C px + 12 -0.172192 2 C px 42 -0.170056 10 C px + 51 -0.151864 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.366244D-01 + MO Center= -4.0D-01, 3.7D-01, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.249169 10 C pz 38 -0.178129 9 H s + 48 0.176580 10 C pz 39 -0.158755 9 H s + 5 0.156373 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.876269D-01 + MO Center= -9.6D-01, 3.0D-03, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312050 1 C pz 9 0.249188 1 C pz + 19 -0.209386 3 H s 20 -0.197107 3 H s + 44 -0.188094 10 C pz 48 -0.150617 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.721627D-01 + MO Center= -3.4D-01, -4.1D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.218846 1 C py 27 -0.207907 6 C px + 3 -0.194285 1 C px 8 0.177378 1 C py + 23 -0.176889 5 H s 21 0.165944 4 H s + 22 0.163511 4 H s 24 -0.163187 5 H s + 36 -0.154527 8 H s 37 -0.153389 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.589914D-01 + MO Center= 6.3D-02, 7.5D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.280777 10 C px 12 -0.236677 2 C px + 46 0.231793 10 C px 52 0.193199 12 H s + 51 0.190923 12 H s 3 0.175015 1 C px + 27 0.158014 6 C px 50 -0.156698 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.305586D-01 + MO Center= 1.9D-01, -2.6D-02, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.282701 2 C py 43 -0.238037 10 C py + 17 0.195148 2 C py 47 -0.182812 10 C py + 28 -0.170204 6 C py 4 -0.168512 1 C py + 35 0.167231 7 H s 44 0.161479 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.381436D-01 + MO Center= 5.6D-01, -2.6D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.363920 6 C pz 29 0.336290 6 C pz + 18 0.315555 2 C pz 14 0.298832 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.390635D-02 + MO Center= 4.3D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.603996 6 C pz 18 0.585184 2 C pz + 20 0.400062 3 H s 14 0.357694 2 C pz + 39 0.341127 9 H s 29 -0.314834 6 C pz + 32 -0.186941 6 C py 17 0.181546 2 C py + 6 -0.159861 1 C s 9 0.153463 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.164358D-01 + MO Center= -3.4D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231647 1 C s 45 1.182963 10 C s + 22 -0.715808 4 H s 50 -0.657074 11 H s + 39 -0.645464 9 H s 52 -0.613770 12 H s + 24 -0.605586 5 H s 30 0.605108 6 C s + 20 -0.584293 3 H s 37 -0.554620 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.565237D-01 + MO Center= 2.8D-02, 4.8D-01, -4.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.905093 12 H s 46 -0.803796 10 C px + 24 0.726648 5 H s 50 -0.688443 11 H s + 37 0.676804 8 H s 39 -0.632420 9 H s + 22 -0.599853 4 H s 30 -0.510520 6 C s + 8 0.474300 1 C py 31 -0.462048 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.690844D-01 + MO Center= 3.7D-01, -6.0D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.111481 7 H s 37 -0.792912 8 H s + 24 0.783490 5 H s 32 0.770757 6 C py + 8 0.680232 1 C py 50 0.427215 11 H s + 52 -0.404650 12 H s 22 -0.384993 4 H s + 46 0.336585 10 C px 17 0.304495 2 C py + + Vector 21 Occ=0.000000D+00 E= 1.815314D-01 + MO Center= -5.3D-02, -8.9D-02, -2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.040324 6 C s 20 0.805380 3 H s + 37 -0.800407 8 H s 39 0.740766 9 H s + 50 -0.693726 11 H s 6 -0.662159 1 C s + 24 0.638374 5 H s 35 -0.573024 7 H s + 48 0.544889 10 C pz 8 0.535209 1 C py + + Vector 22 Occ=0.000000D+00 E= 1.826792D-01 + MO Center= -8.3D-01, 3.2D-01, -3.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.748233 1 C s 45 -1.544202 10 C s + 39 1.002387 9 H s 22 -0.947991 4 H s + 20 -0.788632 3 H s 52 0.666570 12 H s + 24 -0.621182 5 H s 50 0.509385 11 H s + 48 0.370525 10 C pz 7 -0.306533 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.020889D-01 + MO Center= 7.7D-02, -1.3D-01, 1.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.393435 6 C s 35 -0.886415 7 H s + 45 -0.876262 10 C s 9 -0.760902 1 C pz + 20 -0.757700 3 H s 37 -0.716285 8 H s + 22 0.690073 4 H s 52 0.672030 12 H s + 50 0.596263 11 H s 48 -0.508635 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.084055D-01 + MO Center= -8.2D-01, 5.1D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.033855 3 H s 50 1.023054 11 H s + 39 -0.962710 9 H s 9 0.893103 1 C pz + 48 -0.852167 10 C pz 22 -0.692825 4 H s + 45 -0.558405 10 C s 52 0.482340 12 H s + 24 -0.442532 5 H s 47 -0.420677 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.333735D-01 + MO Center= 5.9D-02, -9.0D-03, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.992168 5 H s 52 -0.938376 12 H s + 35 -0.871427 7 H s 46 0.834580 10 C px + 8 0.781722 1 C py 22 -0.744554 4 H s + 50 0.718976 11 H s 37 0.635735 8 H s + 45 0.623283 10 C s 15 -0.589571 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.577763D-01 + MO Center= -3.7D-01, 7.5D-02, -5.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.824333 2 C s 6 -1.133673 1 C s + 7 -1.056145 1 C px 45 -1.029604 10 C s + 47 1.010191 10 C py 30 -0.735725 6 C s + 16 -0.644960 2 C px 8 -0.464609 1 C py + 52 -0.437053 12 H s 46 0.433393 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.433848D-01 + MO Center= 2.8D-01, 4.7D-02, 4.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.852172 2 C py 32 -1.319730 6 C py + 16 1.268578 2 C px 47 1.261674 10 C py + 7 1.220861 1 C px 45 -1.206616 10 C s + 37 1.185308 8 H s 35 -1.051545 7 H s + 6 1.044265 1 C s 31 -0.573503 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.205600D-01 + MO Center= 1.0D+00, -5.0D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.941938 6 C s 16 2.709452 2 C px + 31 2.460003 6 C px 15 2.291381 2 C s + 17 -1.378153 2 C py 32 -1.293138 6 C py + 8 0.903050 1 C py 46 -0.770796 10 C px + 52 0.598430 12 H s 6 0.536514 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.524735D-01 + MO Center= -4.8D-01, 2.0D-01, -5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.592154 1 C py 46 -0.507639 10 C px + 4 -0.474407 1 C py 47 -0.419009 10 C py + 42 0.414882 10 C px 23 0.368436 5 H s + 27 -0.359956 6 C px 51 0.341165 12 H s + 43 0.289309 10 C py 21 -0.279466 4 H s + + + center of mass + -------------- + x = 0.00487775 y = 0.02234975 z = 0.10710187 + + moments of inertia (a.u.) + ------------------ + 200.848498185023 -14.660531845947 -10.742606953077 + -14.660531845947 225.745983109486 50.757077663696 + -10.742606953077 50.757077663696 367.630597871027 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170861 0.405139 0.405139 -0.981138 + 1 0 1 0 0.038858 -0.569005 -0.569005 1.176867 + 1 0 0 1 -0.146677 -1.356056 -1.356056 2.565435 + + 2 2 0 0 -19.060205 -73.051722 -73.051722 127.043239 + 2 1 1 0 0.272547 -5.015988 -5.015988 10.304523 + 2 1 0 1 -0.152417 -3.062234 -3.062234 5.972051 + 2 0 2 0 -19.228690 -65.731127 -65.731127 112.233565 + 2 0 1 1 -0.245480 15.674860 15.674860 -31.595200 + 2 0 0 2 -20.849633 -21.728611 -21.728611 22.607589 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.422816 -1.322575 0.304263 -0.001467 0.001631 -0.003093 + 2 C 0.146590 -0.040794 0.350378 -0.001026 0.002604 0.001852 + 3 H -3.070882 -1.633269 -1.661349 -0.004620 -0.001709 -0.003801 + 4 H -3.872163 -0.145964 1.213514 -0.001962 0.001845 -0.002074 + 5 H -2.312920 -3.155545 1.238921 0.003198 0.002572 -0.001595 + 6 C 2.356284 -1.196145 0.672052 0.000533 0.002370 -0.006791 + 7 H 2.474545 -3.151490 1.252747 -0.003372 0.003085 0.000552 + 8 H 4.090168 -0.138218 0.321128 -0.000032 0.005507 -0.005131 + 9 H -0.090281 2.004121 -2.738421 0.007561 -0.024224 0.007157 + 10 C 0.131981 2.570753 -0.752381 0.000099 0.001520 0.004020 + 11 H -1.394693 3.749577 0.012586 0.001232 0.002028 0.008630 + 12 H 1.922858 3.580219 -0.519555 -0.000145 0.002772 0.000274 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.361912 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 614.5 + Time prior to 1st pass: 614.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.800D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709207007 -2.76D+02 2.98D-04 1.56D-04 615.2 + d= 0,ls=0.0,diis 2 -156.3709559686 -3.53D-05 6.08D-05 2.43D-06 615.5 + d= 0,ls=0.0,diis 3 -156.3709562176 -2.49D-07 2.94D-05 2.32D-06 615.8 + d= 0,ls=0.0,diis 4 -156.3709565152 -2.98D-07 7.69D-06 1.46D-07 616.1 + d= 0,ls=0.0,diis 5 -156.3709565312 -1.60D-08 2.49D-06 3.60D-08 616.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709565360 -4.89D-09 3.48D-07 9.06D-11 616.7 + d= 0,ls=0.0,diis 7 -156.3709565361 -2.09D-11 9.11D-08 3.72D-12 617.0 + + + Total DFT energy = -156.370956536064 + One electron energy = -445.128553214067 + Coulomb energy = 193.832984857625 + Exchange-Corr. energy = -24.591855244078 + Nuclear repulsion energy = 119.516467064457 + + Numeric. integr. density = 31.999984828813 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010069D+01 + MO Center= 1.2D+00, -6.3D-01, 3.6D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985121 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.048466D-01 + MO Center= 4.3D-02, 2.7D-02, 2.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333016 2 C s 45 0.245047 10 C s + 6 0.231937 1 C s 30 0.196873 6 C s + 11 0.171247 2 C s 10 -0.162234 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.901828D-01 + MO Center= -6.7D-01, 6.7D-02, -7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508067 1 C s 45 -0.407199 10 C s + 1 -0.166397 1 C s 2 0.157430 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783701D-01 + MO Center= 4.2D-01, 3.2D-02, 5.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414267 6 C s 45 -0.358639 10 C s + 6 -0.212906 1 C s 26 0.171582 6 C s + 25 -0.163059 6 C s 12 0.157888 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.184220D-01 + MO Center= 3.7D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469430 2 C s 30 -0.282789 6 C s + 45 -0.193717 10 C s 6 -0.185550 1 C s + 27 -0.184158 6 C px 43 -0.154321 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.519747D-01 + MO Center= 4.0D-01, -2.0D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.248273 6 C py 3 -0.172676 1 C px + 34 -0.160245 7 H s 32 0.158286 6 C py + 13 0.153302 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.433438D-01 + MO Center= 8.8D-02, -4.7D-02, 7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.213970 1 C py 27 0.202694 6 C px + 12 -0.180694 2 C px 42 -0.174554 10 C px + 8 0.153672 1 C py 23 -0.153638 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.326819D-01 + MO Center= -6.0D-01, 4.5D-01, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.247476 10 C pz 5 0.209548 1 C pz + 48 0.180900 10 C pz 38 -0.161163 9 H s + 9 0.153646 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.853883D-01 + MO Center= -9.2D-01, 2.7D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.287288 1 C pz 44 -0.233826 10 C pz + 9 0.229853 1 C pz 48 -0.187297 10 C pz + 19 -0.185448 3 H s 20 -0.171511 3 H s + 38 0.158994 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702632D-01 + MO Center= -3.4D-01, -4.0D-01, 1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.228833 1 C py 23 -0.194750 5 H s + 8 0.185003 1 C py 24 -0.183017 5 H s + 27 -0.181732 6 C px 3 -0.169113 1 C px + 42 0.158046 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.623280D-01 + MO Center= 1.0D-01, 6.4D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.269522 10 C px 12 -0.237798 2 C px + 46 0.224578 10 C px 3 0.176621 1 C px + 27 0.173210 6 C px 51 0.171744 12 H s + 52 0.168114 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.335828D-01 + MO Center= 2.0D-01, -8.5D-02, 8.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.262394 2 C py 43 -0.242710 10 C py + 47 -0.187599 10 C py 17 0.180391 2 C py + 3 -0.179473 1 C px 4 -0.166720 1 C py + 28 -0.163884 6 C py 35 0.160216 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.410092D-01 + MO Center= 5.4D-01, -2.6D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.362314 6 C pz 29 0.334456 6 C pz + 18 0.302677 2 C pz 14 0.294705 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.588766D-02 + MO Center= 4.5D-01, -2.4D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.608469 6 C pz 18 0.582311 2 C pz + 14 0.356113 2 C pz 20 0.333207 3 H s + 29 -0.322861 6 C pz 39 0.302652 9 H s + 22 -0.208724 4 H s 17 0.198476 2 C py + 32 -0.199134 6 C py 50 -0.193985 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.182744D-01 + MO Center= -3.1D-01, 2.1D-01, -9.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248702 1 C s 45 1.201760 10 C s + 22 -0.665554 4 H s 52 -0.667558 12 H s + 24 -0.657358 5 H s 30 0.651015 6 C s + 50 -0.632271 11 H s 20 -0.615937 3 H s + 39 -0.616511 9 H s 37 -0.551453 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.567458D-01 + MO Center= -1.7D-01, 3.9D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.861323 12 H s 46 0.821565 10 C px + 24 -0.715631 5 H s 50 0.683231 11 H s + 22 0.662371 4 H s 39 0.637896 9 H s + 37 -0.592948 8 H s 20 0.527847 3 H s + 8 -0.523717 1 C py 7 0.482170 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.673628D-01 + MO Center= 4.4D-01, -5.1D-01, 2.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.046299 7 H s 37 -0.877780 8 H s + 32 0.744827 6 C py 24 0.684920 5 H s + 8 0.644441 1 C py 6 0.449335 1 C s + 45 -0.423103 10 C s 52 -0.422332 12 H s + 22 -0.414220 4 H s 50 0.389179 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.831717D-01 + MO Center= -7.9D-01, 2.6D-01, -2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.738800 1 C s 45 -1.573648 10 C s + 24 -0.833563 5 H s 39 0.832910 9 H s + 20 -0.825496 3 H s 22 -0.744375 4 H s + 50 0.716414 11 H s 52 0.691070 12 H s + 47 -0.278907 10 C py 7 -0.269418 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.888144D-01 + MO Center= 2.2D-01, -1.1D-02, -1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.255888 6 C s 39 0.823076 9 H s + 37 -0.809569 8 H s 35 -0.751474 7 H s + 45 -0.716021 10 C s 20 0.605700 3 H s + 48 0.604414 10 C pz 22 -0.569327 4 H s + 50 -0.552617 11 H s 52 0.548184 12 H s + + Vector 23 Occ=0.000000D+00 E= 1.996133D-01 + MO Center= -2.0D-01, -1.4D-01, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.268824 6 C s 9 -0.848259 1 C pz + 22 0.829753 4 H s 20 -0.807905 3 H s + 35 -0.793300 7 H s 45 -0.660435 10 C s + 37 -0.651478 8 H s 50 0.621888 11 H s + 48 -0.566302 10 C pz 52 0.529647 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.057943D-01 + MO Center= -8.8D-01, 6.7D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.074962 11 H s 39 -1.034459 9 H s + 20 0.960456 3 H s 48 -0.928024 10 C pz + 22 -0.826750 4 H s 9 0.819172 1 C pz + 47 -0.399943 10 C py 45 -0.295975 10 C s + 52 0.269037 12 H s 44 -0.233785 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.346367D-01 + MO Center= 1.5D-01, -3.3D-03, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.031092 5 H s 52 -1.032009 12 H s + 46 0.857654 10 C px 35 -0.787255 7 H s + 8 0.742055 1 C py 37 0.701935 8 H s + 22 -0.608878 4 H s 50 0.562892 11 H s + 45 0.531431 10 C s 32 -0.513305 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.525199D-01 + MO Center= -3.5D-01, 1.2D-01, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.835220 2 C s 6 -1.109813 1 C s + 45 -1.045745 10 C s 47 1.007634 10 C py + 7 -0.993113 1 C px 30 -0.732466 6 C s + 16 -0.633263 2 C px 8 -0.525608 1 C py + 46 0.338834 10 C px 31 0.307250 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.447272D-01 + MO Center= 2.2D-01, -6.9D-03, 4.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.907257 2 C py 32 -1.289573 6 C py + 7 1.268259 1 C px 16 1.239997 2 C px + 47 1.242679 10 C py 45 -1.168611 10 C s + 37 1.146413 8 H s 6 1.085992 1 C s + 35 -1.082494 7 H s 31 -0.648091 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.312587D-01 + MO Center= 1.0D+00, -5.1D-01, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.899579 6 C s 16 2.678407 2 C px + 31 2.488273 6 C px 15 2.305744 2 C s + 17 -1.388192 2 C py 32 -1.292186 6 C py + 8 0.912183 1 C py 46 -0.793427 10 C px + 18 0.656768 2 C pz 52 0.633876 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.507591D-01 + MO Center= -4.8D-01, 2.3D-01, -9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.618300 1 C py 46 -0.575312 10 C px + 4 -0.487187 1 C py 42 0.446226 10 C px + 23 0.369580 5 H s 51 0.351165 12 H s + 47 -0.342706 10 C py 27 -0.330413 6 C px + 15 -0.274785 2 C s 43 0.270806 10 C py + + + center of mass + -------------- + x = 0.00416887 y = 0.02384615 z = 0.05231994 + + moments of inertia (a.u.) + ------------------ + 207.560509781693 -13.759664155127 -12.434690017003 + -13.759664155127 225.693208723973 55.129846446376 + -12.434690017003 55.129846446376 369.975862562492 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170491 0.451869 0.451869 -1.074228 + 1 0 1 0 0.061205 -0.635945 -0.635945 1.333095 + 1 0 0 1 -0.104319 -0.568491 -0.568491 1.032663 + + 2 2 0 0 -19.032753 -72.378712 -72.378712 125.724670 + 2 1 1 0 0.212427 -4.719226 -4.719226 9.650880 + 2 1 0 1 0.001219 -3.616214 -3.616214 7.233647 + 2 0 2 0 -19.165184 -67.284565 -67.284565 115.403946 + 2 0 1 1 -0.453264 17.089623 17.089623 -34.632509 + 2 0 0 2 -20.740141 -22.351093 -22.351093 23.962045 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.394206 -1.354427 0.282635 -0.001013 0.000710 -0.001107 + 2 C 0.162309 -0.052172 0.199212 -0.000291 0.001177 0.002466 + 3 H -3.184773 -1.531843 -1.638467 -0.002279 -0.000771 -0.001996 + 4 H -3.757609 -0.247734 1.391604 -0.001319 0.001112 -0.000701 + 5 H -2.231234 -3.248051 1.090983 0.001215 0.000656 -0.000847 + 6 C 2.354732 -1.193914 0.676590 0.000506 0.001087 -0.002134 + 7 H 2.443746 -3.144661 1.296436 -0.001789 0.000784 -0.000290 + 8 H 4.122147 -0.175548 0.411477 0.000168 0.003184 -0.002845 + 9 H -0.458257 2.375294 -2.828086 0.002384 -0.009935 0.001244 + 10 C 0.098288 2.599396 -0.840542 0.000856 -0.000493 0.002850 + 11 H -1.281618 3.783474 0.159047 0.000841 0.000741 0.002982 + 12 H 1.946636 3.528866 -0.757704 0.000720 0.001747 0.000378 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 9 energy= -156.370957 + string: sum0,sum0_old= 2.9440336534437023E-002 3.1108281642206973E-002 1 T 0.10000000000000001 6 +@zts 8 0.016006 0.268142 -156.3732432 -156.2264651 -156.3732427 -156.2264651 -156.3312170 + string: Path Energy # 8 + string: 1 -156.37324321769617 + string: 2 -156.37097570286963 + string: 3 -156.36202025308847 + string: 4 -156.32334871417629 + string: 5 -156.22799111922140 + string: 6 -156.22646505251475 + string: 7 -156.32201457915005 + string: 8 -156.36191220517838 + string: 9 -156.37095653606355 + string: 10 -156.37324274697954 + string: iteration # 9 + string: = 1.8236679509072252E-002 + string: = 0.51841200049062885 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 617.7 + Time prior to 1st pass: 617.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215007 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.761D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146615 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712116158 -2.76D+02 2.03D-04 7.56D-05 618.3 + d= 0,ls=0.0,diis 2 -156.3712254097 -1.38D-05 4.32D-05 1.05D-06 618.6 + d= 0,ls=0.0,diis 3 -156.3712254984 -8.86D-08 1.91D-05 8.72D-07 618.9 + d= 0,ls=0.0,diis 4 -156.3712256160 -1.18D-07 3.91D-06 2.23D-08 619.2 + d= 0,ls=0.0,diis 5 -156.3712256169 -9.69D-10 1.72D-06 1.69D-08 619.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3712256192 -2.28D-09 1.98D-07 4.55D-11 619.8 + d= 0,ls=0.0,diis 7 -156.3712256192 -7.16D-12 5.95D-08 5.42D-12 620.1 + + + Total DFT energy = -156.371225619213 + One electron energy = -445.299258822018 + Coulomb energy = 193.920061074595 + Exchange-Corr. energy = -24.596344893508 + Nuclear repulsion energy = 119.604317021718 + + Numeric. integr. density = 31.999985084997 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010059D+01 + MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985106 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.052160D-01 + MO Center= 2.4D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332807 2 C s 30 0.244101 6 C s + 6 0.233558 1 C s 45 0.196242 10 C s + 11 0.171301 2 C s 10 -0.162240 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.904723D-01 + MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505779 1 C s 30 -0.409822 6 C s + 1 -0.165720 1 C s 2 0.156780 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787620D-01 + MO Center= 2.2D-01, 3.7D-01, -3.5D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414585 10 C s 30 -0.356466 6 C s + 6 -0.215317 1 C s 13 0.197070 2 C py + 41 0.171719 10 C s 40 -0.163178 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.187988D-01 + MO Center= 2.3D-02, 4.5D-01, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469059 2 C s 45 -0.282820 10 C s + 43 -0.208986 10 C py 30 -0.192136 6 C s + 6 -0.186694 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.525069D-01 + MO Center= 1.2D-02, 4.8D-01, 3.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.272996 10 C px 12 0.205432 2 C px + 28 0.180892 6 C py 46 0.176367 10 C px + 49 -0.159036 11 H s 4 -0.158174 1 C py + 16 0.150305 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.437342D-01 + MO Center= -2.7D-02, 1.3D-01, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227988 2 C py 43 -0.212979 10 C py + 27 0.206681 6 C px 3 -0.184600 1 C px + 21 0.154576 4 H s 17 0.153540 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.323335D-01 + MO Center= 6.3D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.261457 6 C pz 5 0.234702 1 C pz + 33 0.191552 6 C pz 9 0.172010 1 C pz + 14 0.158088 2 C pz 38 -0.158239 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.849149D-01 + MO Center= -1.9D-01, -9.5D-01, -7.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293610 1 C pz 29 -0.261138 6 C pz + 9 0.235039 1 C pz 33 -0.209802 6 C pz + 19 -0.184040 3 H s 20 -0.169808 3 H s + 38 0.162241 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703332D-01 + MO Center= -5.1D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.270215 1 C py 8 0.213758 1 C py + 42 0.195369 10 C px 21 0.192964 4 H s + 22 0.181008 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.633876D-01 + MO Center= 5.6D-01, -2.2D-01, 1.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.278180 6 C py 13 0.257362 2 C py + 43 -0.232894 10 C py 32 -0.224885 6 C py + 36 -0.166841 8 H s 17 0.162239 2 C py + 37 -0.162024 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.337939D-01 + MO Center= 6.8D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294607 2 C px 3 -0.239805 1 C px + 27 -0.231347 6 C px 16 0.203455 2 C px + 7 -0.193235 1 C px 31 -0.182512 6 C px + 42 -0.180055 10 C px 50 0.158006 11 H s + 46 -0.153334 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.410390D-01 + MO Center= 2.4D-02, 6.4D-01, 3.0D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376100 10 C pz 44 0.348156 10 C pz + 18 0.313114 2 C pz 14 0.309105 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.575105D-02 + MO Center= -1.3D-04, 5.6D-01, 2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.636064 10 C pz 18 0.616606 2 C pz + 14 0.373737 2 C pz 44 -0.339584 10 C pz + 20 0.333145 3 H s 39 0.306201 9 H s + 24 -0.208191 5 H s 35 -0.194797 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.186134D-01 + MO Center= 1.2D-02, -3.5D-01, 3.7D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251198 1 C s 30 1.200758 6 C s + 37 -0.672297 8 H s 24 -0.667334 5 H s + 22 -0.660638 4 H s 45 0.652885 10 C s + 35 -0.632900 7 H s 20 -0.614583 3 H s + 39 -0.610223 9 H s 52 -0.554389 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.574188D-01 + MO Center= 2.4D-01, -3.3D-01, 3.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.861657 8 H s 8 -0.723531 1 C py + 32 -0.723332 6 C py 22 0.704778 4 H s + 35 -0.693539 7 H s 24 -0.674516 5 H s + 39 -0.628253 9 H s 52 0.602921 12 H s + 20 -0.539967 3 H s 45 -0.453844 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.677625D-01 + MO Center= -2.6D-01, 7.1D-01, 7.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.055484 11 H s 52 -0.874051 12 H s + 46 0.830272 10 C px 22 0.684849 4 H s + 7 0.640415 1 C px 31 0.484572 6 C px + 6 0.453208 1 C s 30 -0.435380 6 C s + 24 -0.422860 5 H s 37 -0.416038 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.837774D-01 + MO Center= -1.9D-01, -8.2D-01, -7.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.742698 1 C s 30 -1.576425 6 C s + 22 -0.859262 4 H s 20 -0.837894 3 H s + 39 0.821852 9 H s 35 0.735523 7 H s + 24 -0.711250 5 H s 37 0.681059 8 H s + 7 -0.308840 1 C px 16 0.298429 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.889832D-01 + MO Center= 1.2D-01, 1.6D-01, -2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.251988 10 C s 39 0.839278 9 H s + 52 -0.795143 12 H s 50 -0.762284 11 H s + 30 -0.757852 6 C s 33 0.688098 6 C pz + 20 0.597823 3 H s 24 -0.596246 5 H s + 9 0.582790 1 C pz 37 0.565950 8 H s + + Vector 23 Occ=0.000000D+00 E= 2.004643D-01 + MO Center= -2.9D-01, -4.0D-02, 1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.274348 10 C s 9 -0.881680 1 C pz + 20 -0.829461 3 H s 24 0.833410 5 H s + 50 -0.789983 11 H s 52 -0.654455 12 H s + 30 -0.641005 6 C s 35 0.599206 7 H s + 33 -0.573629 6 C pz 37 0.519756 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.059377D-01 + MO Center= 1.8D-01, -1.1D+00, -8.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.089096 7 H s 39 -1.049907 9 H s + 33 -1.019853 6 C pz 20 0.933482 3 H s + 9 0.835251 1 C pz 24 -0.821773 5 H s + 30 -0.294766 6 C s 37 0.272738 8 H s + 29 -0.261595 6 C pz 45 0.240717 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.353152D-01 + MO Center= 7.4D-02, 1.8D-01, 1.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.047217 8 H s 22 1.022163 4 H s + 32 0.919837 6 C py 8 -0.808203 1 C py + 50 -0.775489 11 H s 52 0.716937 12 H s + 46 -0.635402 10 C px 24 -0.611432 5 H s + 35 0.569008 7 H s 30 0.512351 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.532479D-01 + MO Center= -8.6D-02, -3.5D-01, 4.7D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.851496 2 C s 6 -1.131523 1 C s + 30 -1.048886 6 C s 31 1.053567 6 C px + 7 -0.977236 1 C px 45 -0.727152 10 C s + 17 -0.702871 2 C py 8 -0.562965 1 C py + 47 0.374671 10 C py 37 -0.290299 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.454930D-01 + MO Center= 8.4D-02, 2.2D-01, 7.9D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.336943 2 C px 46 -1.476519 10 C px + 30 -1.160858 6 C s 52 1.145161 12 H s + 6 1.094561 1 C s 50 -1.080863 11 H s + 32 -0.984157 6 C py 31 0.954227 6 C px + 8 0.938146 1 C py 7 0.932010 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.312495D-01 + MO Center= 4.9D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093455 2 C py 45 -2.905784 10 C s + 47 2.847379 10 C py 15 2.304809 2 C s + 7 0.873593 1 C px 31 -0.870988 6 C px + 37 0.633299 8 H s 22 0.603977 4 H s + 6 0.492267 1 C s 30 0.415688 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.510648D-01 + MO Center= -5.6D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.585865 6 C px 8 0.507860 1 C py + 27 -0.465884 6 C px 7 -0.456819 1 C px + 3 0.403344 1 C px 21 -0.370633 4 H s + 43 0.358892 10 C py 36 -0.351720 8 H s + 4 -0.325423 1 C py 32 0.315261 6 C py + + + center of mass + -------------- + x = -0.00959250 y = 0.04802835 z = 0.04964414 + + moments of inertia (a.u.) + ------------------ + 200.420046931804 -3.937292447731 18.446455826496 + -3.937292447731 213.893929480786 -0.432961296182 + 18.446455826496 -0.432961296182 387.773847957250 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022787 0.169510 0.169510 -0.361807 + 1 0 1 0 -0.200001 -0.139912 -0.139912 0.079822 + 1 0 0 1 -0.067027 -0.664379 -0.664379 1.261730 + + 2 2 0 0 -18.868197 -75.225249 -75.225249 131.582302 + 2 1 1 0 0.065617 -1.196765 -1.196765 2.459148 + 2 1 0 1 -0.156440 5.787818 5.787818 -11.732076 + 2 0 2 0 -19.215752 -69.899017 -69.899017 120.582281 + 2 0 1 1 -0.140687 -0.107628 -0.107628 0.074569 + 2 0 0 2 -20.850383 -16.676811 -16.676811 12.503239 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.452288 -1.242206 0.265691 0.000587 -0.001150 -0.000634 + 2 C -0.011420 0.253816 0.151729 0.000126 0.000199 0.003034 + 3 H -2.752082 -2.268027 -1.521817 -0.001020 -0.001554 -0.001145 + 4 H -4.067895 0.003582 0.577573 0.001810 0.000351 -0.000872 + 5 H -2.381151 -2.671377 1.768849 0.000428 -0.001585 -0.000742 + 6 C 2.323667 -1.338167 -0.201349 -0.000852 0.001947 0.001924 + 7 H 2.460183 -2.836949 1.223785 0.000616 0.000944 0.001394 + 8 H 4.058533 -0.214153 -0.147597 0.000806 -0.000385 0.000598 + 9 H 2.131756 -2.193851 -2.079778 -0.006170 0.006123 -0.000098 + 10 C 0.110957 2.765348 0.037845 0.001056 -0.000479 -0.001105 + 11 H -1.565118 3.938125 0.136138 0.000057 -0.001877 -0.000338 + 12 H 1.928474 3.689725 -0.218921 0.002555 -0.002533 -0.002017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.371226 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + Time after variat. SCF: 620.8 + Time prior to 1st pass: 620.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215351 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.774D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1148429 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3632390302 -2.76D+02 4.14D-04 2.97D-04 621.4 + d= 0,ls=0.0,diis 2 -156.3632926313 -5.36D-05 9.93D-05 6.07D-06 621.7 + d= 0,ls=0.0,diis 3 -156.3632927282 -9.69D-08 4.38D-05 7.37D-06 622.0 + d= 0,ls=0.0,diis 4 -156.3632936717 -9.43D-07 1.09D-05 3.06D-07 622.3 + d= 0,ls=0.0,diis 5 -156.3632937026 -3.09D-08 4.00D-06 7.11D-08 622.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3632937121 -9.43D-09 6.93D-07 6.87D-10 622.9 + d= 0,ls=0.0,diis 7 -156.3632937122 -1.01D-10 3.10D-07 8.80D-11 623.2 + + + Total DFT energy = -156.363293712174 + One electron energy = -446.123603340363 + Coulomb energy = 194.337387142074 + Exchange-Corr. energy = -24.601769898222 + Nuclear repulsion energy = 120.024692384337 + + Numeric. integr. density = 31.999982469805 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009892D+01 + MO Center= 5.9D-02, 1.5D+00, 1.9D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985154 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.088211D-01 + MO Center= 5.5D-02, 4.8D-02, 4.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338296 2 C s 30 0.251129 6 C s + 6 0.222915 1 C s 45 0.187889 10 C s + 11 0.169131 2 C s 10 -0.162256 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.914215D-01 + MO Center= -4.8D-01, -5.5D-01, 7.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.534762 1 C s 30 -0.357266 6 C s + 1 -0.175286 1 C s 2 0.165941 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.774140D-01 + MO Center= 3.5D-01, 3.7D-01, 7.9D-04, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.411857 10 C s 30 0.399607 6 C s + 13 -0.194550 2 C py 41 -0.169107 10 C s + 40 0.161434 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.169948D-01 + MO Center= 4.1D-02, 4.1D-01, 3.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476663 2 C s 45 -0.284172 10 C s + 43 -0.203249 10 C py 30 -0.201238 6 C s + 6 -0.187098 1 C s 27 -0.151256 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.529711D-01 + MO Center= 2.6D-02, 4.0D-01, 6.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.261362 10 C px 12 0.194251 2 C px + 28 0.181265 6 C py 46 0.168956 10 C px + 49 -0.161550 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.440931D-01 + MO Center= -4.5D-03, 1.2D-01, 8.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.217078 2 C py 27 0.208628 6 C px + 43 -0.205563 10 C py 3 -0.177033 1 C px + 21 0.153289 4 H s 36 0.150415 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.359286D-01 + MO Center= 1.2D-01, -6.1D-01, -7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.263887 6 C pz 5 0.203359 1 C pz + 33 0.189314 6 C pz 38 -0.178614 9 H s + 39 -0.159431 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.868949D-01 + MO Center= -4.4D-01, -8.4D-01, -1.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.307859 1 C pz 9 0.246091 1 C pz + 29 -0.224888 6 C pz 19 -0.207702 3 H s + 20 -0.195273 3 H s 33 -0.181509 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.720748D-01 + MO Center= -5.5D-01, -5.0D-03, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.282654 1 C py 8 0.222844 1 C py + 42 0.198370 10 C px 21 0.175136 4 H s + 23 -0.167655 5 H s 24 -0.164867 5 H s + 22 0.161435 4 H s 51 0.154712 12 H s + 52 0.153269 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.605537D-01 + MO Center= 6.7D-01, -3.0D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.271381 6 C py 13 -0.233576 2 C py + 32 0.218917 6 C py 43 0.206705 10 C py + 36 0.188170 8 H s 37 0.188201 8 H s + 35 -0.158372 7 H s 3 0.151630 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.310759D-01 + MO Center= 3.5D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.292650 2 C px 3 -0.226558 1 C px + 27 -0.221574 6 C px 16 0.204856 2 C px + 7 -0.186161 1 C px 31 -0.174072 6 C px + 42 -0.170493 10 C px 50 0.164368 11 H s + 28 0.151402 6 C py + + Vector 16 Occ=2.000000D+00 E=-2.384258D-01 + MO Center= 2.8D-02, 6.6D-01, 4.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371868 10 C pz 44 0.345371 10 C pz + 18 0.317697 2 C pz 14 0.308197 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.346239D-02 + MO Center= -3.0D-02, 5.6D-01, 4.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.622813 10 C pz 18 0.616305 2 C pz + 20 0.398318 3 H s 14 0.371364 2 C pz + 39 0.344274 9 H s 44 -0.329894 10 C pz + 6 -0.156042 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.170858D-01 + MO Center= 4.2D-02, -4.1D-01, 1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.243947 1 C s 30 1.174755 6 C s + 24 -0.719264 5 H s 35 -0.653759 7 H s + 37 -0.626359 8 H s 39 -0.624168 9 H s + 22 -0.618063 4 H s 45 0.612202 10 C s + 20 -0.583578 3 H s 52 -0.564693 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.578171D-01 + MO Center= 4.2D-01, -2.2D-01, 8.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.910259 8 H s 35 -0.706761 7 H s + 32 -0.700387 6 C py 52 0.693786 12 H s + 8 -0.689893 1 C py 22 0.691339 4 H s + 24 -0.644513 5 H s 39 -0.603901 9 H s + 45 -0.512587 10 C s 31 -0.478239 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694406D-01 + MO Center= -4.0D-01, 7.1D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.129278 11 H s 46 0.811171 10 C px + 22 0.774446 4 H s 52 -0.775033 12 H s + 7 0.693253 1 C px 31 0.425835 6 C px + 35 0.419599 7 H s 24 -0.414522 5 H s + 37 -0.375965 8 H s 16 0.356893 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.813351D-01 + MO Center= -2.0D-01, 1.0D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.058862 10 C s 20 0.869101 3 H s + 6 -0.818469 1 C s 52 -0.810959 12 H s + 22 0.706732 4 H s 35 -0.702752 7 H s + 39 0.644350 9 H s 33 0.621951 6 C pz + 9 0.603963 1 C pz 50 -0.585161 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.836594D-01 + MO Center= -7.7D-04, -8.9D-01, -1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.661692 1 C s 30 -1.633560 6 C s + 39 1.087829 9 H s 24 -0.934824 5 H s + 37 0.704693 8 H s 20 -0.697581 3 H s + 22 -0.609664 4 H s 35 0.482253 7 H s + 33 0.397434 6 C pz 16 0.312633 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.030112D-01 + MO Center= -2.1D-01, 1.4D-01, 9.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.370555 10 C s 50 -0.869899 11 H s + 9 -0.836765 1 C pz 20 -0.815288 3 H s + 30 -0.809311 6 C s 24 0.718479 5 H s + 52 -0.695258 12 H s 37 0.630237 8 H s + 35 0.553746 7 H s 33 -0.515082 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.083182D-01 + MO Center= 1.4D-01, -1.0D+00, -1.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.044953 7 H s 39 -0.998207 9 H s + 20 0.989458 3 H s 33 -0.970146 6 C pz + 9 0.845800 1 C pz 24 -0.670423 5 H s + 30 -0.554570 6 C s 37 0.496560 8 H s + 22 -0.407845 4 H s 15 0.322042 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.337196D-01 + MO Center= 1.5D-02, 1.1D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.979688 4 H s 37 -0.961186 8 H s + 32 0.939375 6 C py 50 -0.850638 11 H s + 8 -0.776833 1 C py 24 -0.751359 5 H s + 35 0.724939 7 H s 52 0.651195 12 H s + 46 -0.647397 10 C px 15 -0.593307 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.581411D-01 + MO Center= -1.3D-01, -3.3D-01, 1.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.838004 2 C s 6 -1.149602 1 C s + 31 1.095972 6 C px 30 -1.031183 6 C s + 7 -0.942412 1 C px 45 -0.740012 10 C s + 17 -0.687053 2 C py 8 -0.666592 1 C py + 37 -0.429437 8 H s 47 0.394584 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.443835D-01 + MO Center= 1.6D-01, 2.3D-01, 1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.299110 2 C px 46 -1.460601 10 C px + 30 -1.188345 6 C s 52 1.182241 12 H s + 6 1.045737 1 C s 50 -1.047996 11 H s + 31 1.000503 6 C px 32 -0.943855 6 C py + 8 0.932642 1 C py 7 0.866493 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.202172D-01 + MO Center= 5.0D-02, 1.2D+00, 3.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082525 2 C py 45 -2.946234 10 C s + 47 2.771860 10 C py 15 2.285619 2 C s + 7 0.881700 1 C px 31 -0.825181 6 C px + 37 0.595161 8 H s 6 0.549906 1 C s + 22 0.538775 4 H s 32 -0.384462 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.529690D-01 + MO Center= -9.2D-02, -4.7D-01, 5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.606015 6 C px 8 0.579133 1 C py + 27 -0.459281 6 C px 7 -0.379230 1 C px + 43 0.377348 10 C py 3 0.368447 1 C px + 21 -0.369677 4 H s 4 -0.347755 1 C py + 36 -0.340211 8 H s 23 0.282795 5 H s + + + center of mass + -------------- + x = -0.01925886 y = 0.06022614 z = 0.10153861 + + moments of inertia (a.u.) + ------------------ + 198.789080868924 -8.351833200538 16.963617772181 + -8.351833200538 211.689640684073 2.464167999985 + 16.963617772181 2.464167999985 383.513801580875 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.035516 0.326208 0.326208 -0.687933 + 1 0 1 0 -0.200199 -0.357839 -0.357839 0.515479 + 1 0 0 1 -0.119373 -1.387178 -1.387178 2.654983 + + 2 2 0 0 -18.884826 -74.397962 -74.397962 129.911098 + 2 1 1 0 0.151952 -2.616582 -2.616582 5.385116 + 2 1 0 1 -0.084406 5.353601 5.353601 -10.791609 + 2 0 2 0 -19.401277 -69.275087 -69.275087 119.148898 + 2 0 1 1 -0.339686 0.782335 0.782335 -1.904356 + 2 0 0 2 -20.831423 -16.800298 -16.800298 12.769173 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.446736 -1.277857 0.299297 0.001244 -0.002382 -0.002148 + 2 C -0.032383 0.269940 0.303305 0.000739 -0.000732 0.003604 + 3 H -2.778720 -2.124194 -1.583785 -0.002778 -0.003592 -0.002957 + 4 H -4.057451 -0.079053 0.757930 0.004310 0.001020 -0.001433 + 5 H -2.332086 -2.864416 1.633228 0.000941 -0.003075 -0.001591 + 6 C 2.303328 -1.278238 -0.131480 -0.000211 0.001309 0.003348 + 7 H 2.388891 -2.967020 1.067449 0.001161 0.001474 0.006174 + 8 H 4.057473 -0.209357 0.097831 0.001414 -0.001449 0.000538 + 9 H 2.014342 -1.696107 -2.138942 -0.015151 0.017381 0.001994 + 10 C 0.110885 2.766064 0.035638 0.002597 -0.001849 -0.004577 + 11 H -1.548481 3.958076 0.077439 0.000659 -0.003820 0.000853 + 12 H 1.957532 3.618098 -0.296718 0.005076 -0.004285 -0.003805 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.363294 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 623.9 + Time prior to 1st pass: 623.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215214 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1147669 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3271818161 -2.77D+02 6.93D-04 7.27D-04 624.7 + d= 0,ls=0.0,diis 2 -156.3273163464 -1.35D-04 2.84D-04 1.02D-04 625.0 + d= 0,ls=0.0,diis 3 -156.3273194180 -3.07D-06 1.36D-04 8.35D-05 625.3 + d= 0,ls=0.0,diis 4 -156.3273297725 -1.04D-05 3.13D-05 3.86D-06 625.6 + d= 0,ls=0.0,diis 5 -156.3273302510 -4.78D-07 8.34D-06 2.13D-07 625.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3273302808 -2.98D-08 1.61D-06 3.78D-09 626.2 + d= 0,ls=0.0,diis 7 -156.3273302813 -5.70D-10 6.18D-07 3.01D-10 626.5 + + + Total DFT energy = -156.327330281338 + One electron energy = -447.011393924580 + Coulomb energy = 194.762121673900 + Exchange-Corr. energy = -24.593020816424 + Nuclear repulsion energy = 120.514962785766 + + Numeric. integr. density = 32.000023740309 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009449D+01 + MO Center= 5.2D-02, 1.5D+00, -2.0D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985382 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.200726D-01 + MO Center= 1.1D-01, 4.6D-02, 1.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363600 2 C s 30 0.257387 6 C s + 6 0.195352 1 C s 45 0.164876 10 C s + 10 -0.163256 2 C s 11 0.163255 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.953158D-01 + MO Center= -6.4D-01, -5.1D-01, 9.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557518 1 C s 30 -0.306184 6 C s + 1 -0.182318 1 C s 2 0.172377 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.743438D-01 + MO Center= 3.6D-01, 4.6D-01, 1.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.421978 10 C s 30 0.400786 6 C s + 13 -0.197349 2 C py 41 -0.170602 10 C s + 40 0.163909 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.167117D-01 + MO Center= 1.9D-01, 2.8D-01, 6.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478754 2 C s 45 -0.282290 10 C s + 30 -0.241256 6 C s 43 -0.187122 10 C py + 6 -0.183865 1 C s 27 -0.163350 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.648403D-01 + MO Center= 2.6D-01, -2.1D-01, 4.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.183026 6 C pz 42 -0.174777 10 C px + 34 0.155537 7 H s 28 -0.152446 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.449513D-01 + MO Center= -2.1D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.225648 10 C py 13 0.219207 2 C py + 3 -0.186342 1 C px 27 0.183985 6 C px + 45 -0.160489 10 C s 17 0.157934 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.340265D-01 + MO Center= -1.8D-01, 3.6D-02, 1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.211383 10 C px 29 0.174309 6 C pz + 5 0.162128 1 C pz 4 -0.152999 1 C py + 23 0.151290 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.934393D-01 + MO Center= -7.4D-01, -5.9D-01, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304804 1 C pz 9 0.243300 1 C pz + 19 -0.215253 3 H s 20 -0.203201 3 H s + 29 -0.161546 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.737418D-01 + MO Center= -3.9D-01, 7.3D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.269027 1 C py 42 0.222054 10 C px + 8 0.211727 1 C py 23 -0.186871 5 H s + 24 -0.183601 5 H s 51 0.170334 12 H s + 52 0.166651 12 H s 46 0.161166 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.550730D-01 + MO Center= 5.2D-01, -3.8D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.223212 6 C py 3 0.215471 1 C px + 37 0.206217 8 H s 13 -0.195715 2 C py + 36 0.194274 8 H s 32 0.179759 6 C py + 27 0.165809 6 C px 7 0.163755 1 C px + 43 0.159655 10 C py 35 -0.157980 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.229842D-01 + MO Center= 1.9D-01, 6.0D-02, 3.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.271427 2 C px 16 0.205283 2 C px + 27 -0.190141 6 C px 28 0.187012 6 C py + 3 -0.173741 1 C px 50 0.155514 11 H s + 29 0.154284 6 C pz + + Vector 16 Occ=2.000000D+00 E=-2.270272D-01 + MO Center= 1.0D-01, 6.7D-01, -1.6D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374616 10 C pz 44 0.343096 10 C pz + 18 0.317804 2 C pz 14 0.287512 2 C pz + 29 -0.161287 6 C pz 33 -0.160508 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.070300D-02 + MO Center= -8.1D-02, 5.5D-01, 2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.652881 2 C pz 48 -0.599331 10 C pz + 20 0.446891 3 H s 14 0.375009 2 C pz + 39 0.361594 9 H s 44 -0.310983 10 C pz + 6 -0.210879 1 C s 9 0.161831 1 C pz + 37 -0.158270 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.081214D-01 + MO Center= 2.9D-01, -6.1D-01, -9.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.192646 6 C s 6 1.035822 1 C s + 39 -0.832285 9 H s 35 -0.723395 7 H s + 24 -0.704769 5 H s 20 -0.502521 3 H s + 45 0.481344 10 C s 52 -0.467624 12 H s + 37 -0.436677 8 H s 22 -0.423062 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.500064D-01 + MO Center= 3.3D-01, 7.3D-02, 6.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.939736 4 H s 37 0.902004 8 H s + 6 -0.725365 1 C s 52 0.676608 12 H s + 39 -0.672438 9 H s 32 -0.566583 6 C py + 45 -0.565191 10 C s 35 -0.549882 7 H s + 31 -0.485508 6 C px 8 -0.450709 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.672953D-01 + MO Center= 3.5D-02, 4.5D-01, 6.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.067991 11 H s 35 0.716240 7 H s + 46 0.718485 10 C px 52 -0.634160 12 H s + 22 0.618990 4 H s 7 0.587246 1 C px + 33 -0.572904 6 C pz 37 -0.569584 8 H s + 39 -0.564675 9 H s 31 0.381379 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.720853D-01 + MO Center= -2.1D-01, -2.7D-01, -5.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.972951 5 H s 39 -0.865126 9 H s + 52 0.828839 12 H s 30 0.698640 6 C s + 22 -0.692842 4 H s 45 -0.640379 10 C s + 33 -0.568294 6 C pz 9 -0.545945 1 C pz + 20 -0.536114 3 H s 7 -0.515290 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.793922D-01 + MO Center= -5.8D-01, -6.8D-01, -3.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.860790 1 C s 20 -1.063623 3 H s + 24 -1.018608 5 H s 30 -1.002666 6 C s + 45 -0.595830 10 C s 35 0.533663 7 H s + 37 0.506416 8 H s 50 0.464406 11 H s + 39 0.448545 9 H s 22 -0.435826 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.014355D-01 + MO Center= 8.2D-01, 3.2D-01, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.365878 6 C s 45 -1.348549 10 C s + 37 -1.056227 8 H s 50 0.919458 11 H s + 35 -0.843823 7 H s 52 0.763149 12 H s + 33 0.676406 6 C pz 17 0.409933 2 C py + 39 0.383661 9 H s 15 -0.367916 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.098443D-01 + MO Center= -8.7D-01, -6.0D-01, -1.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.281885 3 H s 9 1.122480 1 C pz + 22 -0.915292 4 H s 39 -0.673110 9 H s + 45 -0.604808 10 C s 24 -0.592761 5 H s + 35 0.549151 7 H s 15 0.544765 2 C s + 33 -0.519579 6 C pz 30 -0.424453 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.345887D-01 + MO Center= -9.9D-02, 5.1D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.980483 11 H s 32 0.945606 6 C py + 35 0.900285 7 H s 24 -0.866001 5 H s + 22 0.858411 4 H s 8 -0.748182 1 C py + 37 -0.719992 8 H s 46 -0.677586 10 C px + 30 0.602524 6 C s 52 0.587438 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.573032D-01 + MO Center= -2.1D-01, -3.5D-01, 7.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.768822 2 C s 6 -1.185984 1 C s + 31 1.101093 6 C px 30 -0.944716 6 C s + 7 -0.923320 1 C px 8 -0.732371 1 C py + 17 -0.692174 2 C py 45 -0.672603 10 C s + 37 -0.497420 8 H s 47 0.401136 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.372105D-01 + MO Center= 2.0D-01, 3.0D-01, -1.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.206052 2 C px 46 -1.448983 10 C px + 30 -1.235950 6 C s 52 1.209142 12 H s + 31 1.042164 6 C px 50 -1.034860 11 H s + 6 1.003723 1 C s 8 0.907003 1 C py + 32 -0.868514 6 C py 7 0.789030 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.059145D-01 + MO Center= 4.8D-02, 1.2D+00, 6.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.993221 2 C py 45 -2.950248 10 C s + 47 2.661720 10 C py 15 2.306688 2 C s + 7 0.852824 1 C px 31 -0.726178 6 C px + 6 0.571727 1 C s 37 0.543418 8 H s + 48 -0.495083 10 C pz 22 0.437769 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.503703D-01 + MO Center= -5.3D-02, -5.9D-01, 4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.706395 6 C px 8 0.600451 1 C py + 27 -0.448704 6 C px 7 -0.420562 1 C px + 3 0.417968 1 C px 21 -0.349535 4 H s + 36 -0.336933 8 H s 43 0.337685 10 C py + 15 0.333109 2 C s 4 -0.313226 1 C py + + + center of mass + -------------- + x = -0.02845965 y = 0.08746240 z = 0.11803723 + + moments of inertia (a.u.) + ------------------ + 196.522939188284 -11.834041470672 13.784991764558 + -11.834041470672 209.834330731457 7.590759353372 + 13.784991764558 7.590759353372 379.574796605372 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.079699 0.514837 0.514837 -1.109374 + 1 0 1 0 -0.200492 -0.910152 -0.910152 1.619811 + 1 0 0 1 -0.090995 -1.645083 -1.645083 3.199171 + + 2 2 0 0 -19.006644 -73.652773 -73.652773 128.298903 + 2 1 1 0 0.349806 -3.862855 -3.862855 8.075515 + 2 1 0 1 0.172795 4.336902 4.336902 -8.501008 + 2 0 2 0 -19.731021 -68.554244 -68.554244 117.377467 + 2 0 1 1 -0.631762 2.299930 2.299930 -5.231622 + 2 0 0 2 -20.900669 -16.776408 -16.776408 12.652146 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.438333 -1.296875 0.297439 0.002418 -0.004460 -0.005225 + 2 C -0.049051 0.295798 0.379512 0.005395 -0.007514 -0.012200 + 3 H -2.877224 -1.973425 -1.635820 -0.004987 -0.004901 -0.004137 + 4 H -4.001931 -0.131874 0.942901 0.008174 0.001922 -0.001512 + 5 H -2.265872 -2.996948 1.478054 0.000930 -0.004226 -0.001845 + 6 C 2.308305 -1.223710 -0.069532 0.005078 -0.007725 0.000186 + 7 H 2.354484 -3.023055 1.013591 0.003742 -0.003468 0.023988 + 8 H 4.066296 -0.195187 0.301007 0.003881 -0.001943 0.002157 + 9 H 1.680814 -0.921673 -2.056586 -0.039963 0.047874 0.012266 + 10 C 0.098873 2.774234 -0.037414 0.004618 -0.003224 -0.015903 + 11 H -1.548144 3.957802 0.077476 0.003833 -0.007552 0.005713 + 12 H 1.963436 3.607491 -0.341483 0.006880 -0.004785 -0.003490 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.13 | + ---------------------------------------- +string: finished bead 4 energy= -156.327330 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 627.5 + Time prior to 1st pass: 627.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215102 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1147122 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2301430918 -2.76D+02 8.38D-04 6.34D-04 628.3 + d= 0,ls=0.0,diis 2 -156.2303048661 -1.62D-04 3.14D-04 4.02D-05 628.8 + d= 0,ls=0.0,diis 3 -156.2302956150 9.25D-06 2.05D-04 1.13D-04 629.1 + d= 0,ls=0.0,diis 4 -156.2303115064 -1.59D-05 4.30D-05 5.39D-06 629.4 + d= 0,ls=0.0,diis 5 -156.2303122671 -7.61D-07 1.47D-05 3.28D-07 629.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2303123138 -4.67D-08 3.35D-06 1.98D-08 630.0 + d= 0,ls=0.0,diis 7 -156.2303123170 -3.16D-09 1.11D-06 7.99D-10 630.3 + + + Total DFT energy = -156.230312316968 + One electron energy = -446.078909165823 + Coulomb energy = 194.193717043432 + Exchange-Corr. energy = -24.523728592858 + Nuclear repulsion energy = 120.178608398281 + + Numeric. integr. density = 31.999987501121 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009103D+01 + MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985554 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.417151D-01 + MO Center= 1.2D-01, 5.0D-02, -4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449851 2 C s 30 0.186670 6 C s + 10 -0.173585 2 C s 6 0.170138 1 C s + 11 0.163935 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.027003D-01 + MO Center= -8.1D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573439 1 C s 30 -0.202287 6 C s + 1 -0.188491 1 C s 2 0.178776 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.662428D-01 + MO Center= 4.3D-01, 4.2D-01, 5.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.411919 10 C s 30 0.402302 6 C s + 13 -0.201336 2 C py 41 -0.162425 10 C s + 40 0.158260 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.311085D-01 + MO Center= 4.9D-01, 9.6D-02, 8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458445 2 C s 30 -0.331381 6 C s + 45 -0.296979 10 C s 6 -0.163625 1 C s + 27 -0.157849 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.757019D-01 + MO Center= -1.3D-01, -1.4D-01, -2.8D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177421 2 C px 42 0.172173 10 C px + 15 -0.168967 2 C s 3 -0.151491 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.486853D-01 + MO Center= -5.3D-02, 1.4D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.208618 2 C py 43 -0.203605 10 C py + 27 0.191182 6 C px 45 -0.190168 10 C s + 4 0.178030 1 C py 17 0.171197 2 C py + 3 -0.158035 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.310735D-01 + MO Center= -6.2D-01, -2.1D-01, 4.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280065 1 C pz 9 0.220564 1 C pz + 19 -0.154627 3 H s 42 0.154907 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.846104D-01 + MO Center= -5.4D-01, 7.1D-03, 5.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233087 10 C py 13 0.219488 2 C py + 4 -0.195522 1 C py 21 -0.173536 4 H s + 22 -0.170012 4 H s 8 -0.155126 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.757501D-01 + MO Center= 5.7D-02, 1.4D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245143 10 C px 4 0.194176 1 C py + 46 0.178532 10 C px 28 -0.171953 6 C py + 8 0.154968 1 C py 51 0.155658 12 H s + 23 -0.151364 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.590379D-01 + MO Center= 2.1D-01, -1.5D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.219047 1 C px 7 0.171462 1 C px + 37 0.170736 8 H s 28 0.164056 6 C py + 12 -0.158705 2 C px 13 -0.158625 2 C py + 36 0.155808 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.381913D-01 + MO Center= 1.1D-01, -7.9D-02, -3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233165 2 C px 39 -0.192872 9 H s + 14 0.179296 2 C pz 27 -0.179305 6 C px + 16 0.174796 2 C px 28 0.160903 6 C py + 18 0.155461 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.757791D-01 + MO Center= 5.3D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.428119 10 C pz 33 -0.387700 6 C pz + 44 0.339632 10 C pz 29 -0.288655 6 C pz + 18 0.194166 2 C pz 39 0.175401 9 H s + 30 0.171528 6 C s + + Vector 17 Occ=0.000000D+00 E= 1.650301D-02 + MO Center= 4.7D-01, 2.0D-01, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.591335 6 C s 48 -0.503230 10 C pz + 33 -0.458538 6 C pz 39 -0.439682 9 H s + 18 0.418755 2 C pz 45 0.319765 10 C s + 44 -0.287752 10 C pz 29 -0.258800 6 C pz + 35 -0.256203 7 H s 14 0.247257 2 C pz + + Vector 18 Occ=0.000000D+00 E= 3.642534D-02 + MO Center= 2.0D-01, -9.8D-02, -6.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.143503 9 H s 18 0.659274 2 C pz + 20 0.517434 3 H s 30 -0.357301 6 C s + 15 -0.329524 2 C s 6 -0.323530 1 C s + 14 0.313365 2 C pz 33 0.238787 6 C pz + 48 -0.217057 10 C pz 38 0.192282 9 H s + + Vector 19 Occ=0.000000D+00 E= 1.280680D-01 + MO Center= -3.1D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.368331 1 C s 24 -0.851051 5 H s + 22 -0.846651 4 H s 52 -0.661556 12 H s + 37 -0.654534 8 H s 45 0.605541 10 C s + 30 0.541746 6 C s 47 0.498490 10 C py + 50 -0.482818 11 H s 35 -0.476263 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.599479D-01 + MO Center= 8.6D-02, -7.7D-01, 3.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.069303 7 H s 24 0.842441 5 H s + 8 0.811297 1 C py 32 0.808118 6 C py + 37 -0.774443 8 H s 22 -0.767282 4 H s + 6 0.488913 1 C s 33 -0.379354 6 C pz + 15 -0.358985 2 C s 9 -0.282372 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.642960D-01 + MO Center= -5.9D-01, 3.1D-01, 2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.927111 11 H s 22 0.872609 4 H s + 7 0.811603 1 C px 52 -0.785506 12 H s + 24 -0.772413 5 H s 46 0.729153 10 C px + 6 0.461171 1 C s 8 -0.405194 1 C py + 16 0.379391 2 C px 35 0.373173 7 H s + + Vector 22 Occ=0.000000D+00 E= 1.764809D-01 + MO Center= -3.0D-01, -2.8D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.690222 1 C s 20 -1.146553 3 H s + 30 -0.785001 6 C s 52 0.745256 12 H s + 37 0.709453 8 H s 45 -0.702453 10 C s + 24 -0.685964 5 H s 22 -0.530264 4 H s + 35 0.471114 7 H s 31 -0.391120 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.986926D-01 + MO Center= 7.5D-01, -5.8D-02, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.712868 6 C s 45 -1.047350 10 C s + 37 -1.013518 8 H s 35 -0.942917 7 H s + 50 0.729073 11 H s 52 0.675040 12 H s + 15 -0.648978 2 C s 20 -0.584689 3 H s + 9 -0.501358 1 C pz 17 0.391593 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.059008D-01 + MO Center= -9.4D-01, 1.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.351916 10 C s 20 -1.201176 3 H s + 9 -1.090889 1 C pz 50 -0.834528 11 H s + 22 0.796262 4 H s 24 0.642187 5 H s + 52 -0.639649 12 H s 15 -0.541571 2 C s + 18 0.445536 2 C pz 39 0.413172 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.401239D-01 + MO Center= -3.3D-01, -2.5D-02, 1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.521019 2 C s 7 -0.988581 1 C px + 6 -0.971400 1 C s 50 0.864623 11 H s + 30 -0.810488 6 C s 31 0.762513 6 C px + 45 -0.755348 10 C s 46 0.635514 10 C px + 24 0.534973 5 H s 17 -0.514743 2 C py + + Vector 26 Occ=0.000000D+00 E= 2.435383D-01 + MO Center= 2.2D-01, -3.8D-02, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.122834 2 C s 37 -1.002880 8 H s + 35 0.988057 7 H s 8 -0.911511 1 C py + 32 0.816149 6 C py 22 0.793832 4 H s + 52 0.728006 12 H s 50 -0.716527 11 H s + 6 -0.660180 1 C s 24 -0.625765 5 H s + + Vector 27 Occ=0.000000D+00 E= 3.441572D-01 + MO Center= 3.2D-01, 1.8D-01, 7.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.298552 2 C px 30 -1.340975 6 C s + 46 -1.338794 10 C px 32 -1.181665 6 C py + 15 1.073962 2 C s 31 1.033298 6 C px + 52 1.031186 12 H s 50 -0.996315 11 H s + 6 0.936077 1 C s 7 0.847171 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.969033D-01 + MO Center= 1.4D-01, 9.4D-01, -3.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.829315 2 C py 45 -2.448774 10 C s + 47 2.364511 10 C py 15 1.590889 2 C s + 31 -1.143076 6 C px 37 0.735324 8 H s + 7 0.708911 1 C px 30 0.666096 6 C s + 52 -0.480402 12 H s 22 0.456566 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.457120D-01 + MO Center= -1.8D-01, -4.1D-01, 3.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.527662 1 C py 7 -0.474483 1 C px + 31 0.467728 6 C px 47 -0.428075 10 C py + 3 0.418004 1 C px 43 0.411474 10 C py + 27 -0.401299 6 C px 21 -0.370392 4 H s + 4 -0.312035 1 C py 32 0.307691 6 C py + + + center of mass + -------------- + x = -0.00980432 y = 0.06727706 z = 0.10073289 + + moments of inertia (a.u.) + ------------------ + 196.674802704434 -10.709776268722 6.668321128059 + -10.709776268722 212.897528486836 18.999403451914 + 6.668321128059 18.999403451914 382.191632510826 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.258024 0.301343 0.301343 -0.860710 + 1 0 1 0 -0.230184 -0.818855 -0.818855 1.407526 + 1 0 0 1 -0.033472 -1.440439 -1.440439 2.847406 + + 2 2 0 0 -19.326506 -74.257729 -74.257729 129.188952 + 2 1 1 0 0.769647 -3.673245 -3.673245 8.116137 + 2 1 0 1 0.197437 2.187187 2.187187 -4.176936 + 2 0 2 0 -20.466243 -68.663240 -68.663240 116.860238 + 2 0 1 1 -0.664780 5.699205 5.699205 -12.063191 + 2 0 0 2 -21.054537 -16.974312 -16.974312 12.894087 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.440526 -1.300337 0.295670 0.001540 -0.003757 -0.003193 + 2 C 0.021629 0.215149 0.249875 0.011979 -0.019798 -0.008855 + 3 H -2.990781 -1.930538 -1.610248 -0.002987 -0.002060 -0.002863 + 4 H -3.938713 -0.092311 1.028918 0.003831 0.000918 -0.001291 + 5 H -2.266629 -2.995524 1.475115 -0.000498 -0.003039 -0.001151 + 6 C 2.371947 -1.280102 0.132853 0.004503 -0.005326 0.023269 + 7 H 2.387763 -3.104305 1.155600 0.003722 -0.004610 0.022857 + 8 H 4.111211 -0.193910 0.306868 0.002486 0.000459 -0.000582 + 9 H 1.104467 -0.187893 -2.058549 -0.041942 0.054615 -0.011836 + 10 C 0.100333 2.760582 -0.211803 0.006075 -0.006225 -0.025105 + 11 H -1.544598 3.901193 0.091773 0.006504 -0.006505 0.009032 + 12 H 1.956276 3.639069 -0.341637 0.004787 -0.004673 -0.000281 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 0.08 | + ---------------------------------------- + | WALL | 0.02 | 0.13 | + ---------------------------------------- +string: finished bead 5 energy= -156.230312 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 631.2 + Time prior to 1st pass: 631.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214971 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 1 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146392 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2282266395 -2.76D+02 8.24D-04 6.31D-04 632.0 + d= 0,ls=0.0,diis 2 -156.2283841602 -1.58D-04 2.52D-04 2.84D-05 632.3 + d= 0,ls=0.0,diis 3 -156.2283786979 5.46D-06 1.71D-04 7.43D-05 632.7 + d= 0,ls=0.0,diis 4 -156.2283887986 -1.01D-05 4.23D-05 4.98D-06 633.0 + d= 0,ls=0.0,diis 5 -156.2283895092 -7.11D-07 1.27D-05 2.89D-07 633.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2283895491 -3.99D-08 2.94D-06 1.50D-08 633.6 + d= 0,ls=0.0,diis 7 -156.2283895514 -2.33D-09 8.86D-07 6.50D-10 634.0 + + + Total DFT energy = -156.228389551444 + One electron energy = -446.037564535624 + Coulomb energy = 194.171312184970 + Exchange-Corr. energy = -24.523524834620 + Nuclear repulsion energy = 120.161387633830 + + Numeric. integr. density = 31.999979834887 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009135D+01 + MO Center= 1.3D+00, -6.8D-01, 2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.422143D-01 + MO Center= 1.0D-01, 9.1D-02, -5.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452250 2 C s 45 0.184394 10 C s + 10 -0.173858 2 C s 6 0.169947 1 C s + 11 0.164042 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.029283D-01 + MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573472 1 C s 45 -0.200502 10 C s + 1 -0.188588 1 C s 2 0.178901 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.660065D-01 + MO Center= 5.6D-01, 1.9D-01, 9.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.411532 6 C s 45 -0.401537 10 C s + 13 -0.175522 2 C py 26 0.162231 6 C s + 25 -0.158133 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.316178D-01 + MO Center= 3.2D-01, 4.0D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457541 2 C s 45 -0.332669 10 C s + 30 -0.298641 6 C s 43 -0.183132 10 C py + 6 -0.162600 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.759338D-01 + MO Center= -2.0D-01, -2.4D-02, -1.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.188091 1 C px 15 0.170879 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.487991D-01 + MO Center= 5.7D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.220500 1 C py 27 0.199640 6 C px + 30 0.189955 6 C s 42 -0.166859 10 C px + 8 0.155891 1 C py 12 -0.151129 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.312610D-01 + MO Center= -5.4D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.258633 1 C pz 9 0.204698 1 C pz + 28 0.180241 6 C py 19 -0.155296 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.841771D-01 + MO Center= -2.8D-01, -4.3D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.196035 1 C pz 28 -0.176321 6 C py + 23 0.174119 5 H s 24 0.170925 5 H s + 27 0.171325 6 C px 9 0.159673 1 C pz + 12 -0.158609 2 C px 43 -0.157682 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.758881D-01 + MO Center= 1.3D-01, 5.7D-02, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.224945 10 C px 28 -0.202301 6 C py + 4 0.194166 1 C py 46 0.167815 10 C px + 8 0.154668 1 C py 36 -0.153084 8 H s + 32 -0.151268 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.594388D-01 + MO Center= -3.4D-02, 2.8D-01, 5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.229492 2 C px 3 0.223078 1 C px + 42 0.205161 10 C px 7 0.177497 1 C px + 27 0.173855 6 C px 52 0.165830 12 H s + 46 0.162519 10 C px 51 0.151516 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.391463D-01 + MO Center= -1.6D-02, 1.4D-01, -7.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.255468 2 C py 43 -0.202624 10 C py + 17 0.192094 2 C py 39 -0.192680 9 H s + 44 0.169332 10 C pz 29 0.151626 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.740639D-01 + MO Center= 6.4D-01, 2.4D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.417091 6 C pz 48 -0.400684 10 C pz + 29 0.323729 6 C pz 44 -0.309895 10 C pz + 18 0.209866 2 C pz 39 0.170779 9 H s + 45 0.170123 10 C s 14 0.152760 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.447801D-02 + MO Center= 4.4D-01, 3.0D-01, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.594923 10 C s 33 -0.486748 6 C pz + 39 -0.482887 9 H s 48 -0.469293 10 C pz + 18 0.375309 2 C pz 30 0.323240 6 C s + 29 -0.284014 6 C pz 44 -0.265226 10 C pz + 50 -0.252853 11 H s 14 0.227556 2 C pz + + Vector 18 Occ=0.000000D+00 E= 3.640341D-02 + MO Center= 9.7D-02, 4.9D-02, -6.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.128309 9 H s 18 0.690718 2 C pz + 20 0.524992 3 H s 15 -0.341046 2 C s + 14 0.326398 2 C pz 6 -0.317674 1 C s + 45 -0.314693 10 C s 33 -0.222961 6 C pz + 9 0.200458 1 C pz 48 0.200533 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.278925D-01 + MO Center= -3.3D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.368857 1 C s 22 -0.851063 4 H s + 24 -0.851219 5 H s 37 -0.657993 8 H s + 52 -0.650879 12 H s 30 0.603592 6 C s + 45 0.548347 10 C s 47 0.530507 10 C py + 35 -0.483312 7 H s 50 -0.483024 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.602820D-01 + MO Center= -6.9D-01, 5.2D-01, 1.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.053891 11 H s 22 0.864020 4 H s + 46 0.834677 10 C px 24 -0.786103 5 H s + 52 -0.773448 12 H s 7 0.698675 1 C px + 8 -0.524308 1 C py 6 0.482686 1 C s + 15 -0.362573 2 C s 47 -0.298050 10 C py + + Vector 21 Occ=0.000000D+00 E= 1.641947D-01 + MO Center= -8.6D-02, -5.6D-01, 3.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.937750 7 H s 8 0.872434 1 C py + 24 0.846717 5 H s 37 -0.777252 8 H s + 22 -0.769303 4 H s 32 0.684520 6 C py + 6 0.505821 1 C s 50 0.394266 11 H s + 15 -0.383991 2 C s 45 -0.335064 10 C s + + Vector 22 Occ=0.000000D+00 E= 1.764841D-01 + MO Center= -3.6D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.688324 1 C s 20 -1.147746 3 H s + 45 -0.771744 10 C s 37 0.760827 8 H s + 30 -0.710807 6 C s 52 0.707576 12 H s + 22 -0.667608 4 H s 24 -0.546369 5 H s + 50 0.463074 11 H s 31 -0.435441 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.991206D-01 + MO Center= 3.5D-01, 7.3D-01, 5.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.726350 10 C s 30 -1.074491 6 C s + 52 -1.019620 12 H s 50 -0.953764 11 H s + 35 0.738750 7 H s 37 0.691832 8 H s + 15 -0.620143 2 C s 20 -0.552730 3 H s + 9 -0.501264 1 C pz 17 -0.416148 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.056962D-01 + MO Center= -4.2D-01, -8.6D-01, -3.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.332010 6 C s 20 -1.215488 3 H s + 9 -1.115634 1 C pz 35 -0.819798 7 H s + 24 0.804785 5 H s 22 0.641948 4 H s + 37 -0.621280 8 H s 15 -0.567305 2 C s + 39 0.426589 9 H s 18 0.411160 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.397171D-01 + MO Center= -2.4D-01, -2.0D-01, 2.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.547377 2 C s 6 -0.987338 1 C s + 35 0.844709 7 H s 47 0.842102 10 C py + 45 -0.812637 10 C s 8 -0.785833 1 C py + 30 -0.758841 6 C s 7 -0.688082 1 C px + 31 0.600458 6 C px 16 -0.532811 2 C px + + Vector 26 Occ=0.000000D+00 E= 2.440370D-01 + MO Center= 5.8D-02, 3.1D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.058531 2 C s 46 1.020525 10 C px + 50 1.007916 11 H s 52 -1.010357 12 H s + 7 -0.820423 1 C px 24 0.784018 5 H s + 37 0.740276 8 H s 35 -0.735904 7 H s + 32 -0.670639 6 C py 22 -0.641101 4 H s + + Vector 27 Occ=0.000000D+00 E= 3.444952D-01 + MO Center= 2.9D-01, 2.3D-01, 6.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.722134 2 C py 16 1.526104 2 C px + 47 1.473225 10 C py 32 -1.423751 6 C py + 45 -1.342457 10 C s 7 1.135165 1 C px + 15 1.102527 2 C s 37 1.019219 8 H s + 35 -0.991472 7 H s 6 0.932505 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.965282D-01 + MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.412330 6 C s 16 2.246345 2 C px + 31 2.195949 6 C px 17 -1.747332 2 C py + 15 1.537191 2 C s 32 -0.978066 6 C py + 47 -0.856738 10 C py 8 0.828495 1 C py + 46 -0.798002 10 C px 52 0.743403 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.456401D-01 + MO Center= -4.5D-01, 6.7D-02, -3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625010 1 C py 46 -0.513115 10 C px + 4 -0.482771 1 C py 31 0.412035 6 C px + 42 0.396433 10 C px 27 -0.380092 6 C px + 23 0.373054 5 H s 9 -0.337936 1 C pz + 21 -0.272267 4 H s 39 0.266235 9 H s + + + center of mass + -------------- + x = 0.01699959 y = 0.02113048 z = 0.10854963 + + moments of inertia (a.u.) + ------------------ + 196.924452056447 -12.052417285529 -2.189396035592 + -12.052417285529 217.646291001335 34.046108414239 + -2.189396035592 34.046108414239 377.707320272585 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.329125 -0.006551 -0.006551 -0.316024 + 1 0 1 0 -0.117138 -0.296868 -0.296868 0.476597 + 1 0 0 1 -0.055726 -1.536623 -1.536623 3.017520 + + 2 2 0 0 -19.355756 -74.148657 -74.148657 128.941558 + 2 1 1 0 0.701654 -4.171438 -4.171438 9.044530 + 2 1 0 1 -0.406073 -0.599620 -0.599620 0.793166 + 2 0 2 0 -20.140917 -67.322176 -67.322176 114.503435 + 2 0 1 1 0.349245 10.461518 10.461518 -20.573791 + 2 0 0 2 -21.369810 -18.472169 -18.472169 15.574529 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.433797 -1.312094 0.297409 -0.001989 0.002236 -0.003922 + 2 C 0.137137 0.013181 0.275560 -0.009738 0.018083 -0.013698 + 3 H -3.006765 -1.900932 -1.613985 -0.002715 -0.002005 -0.002648 + 4 H -3.921847 -0.069000 1.027337 -0.002547 0.000610 -0.001796 + 5 H -2.296668 -2.997749 1.473151 0.002676 0.002282 -0.001503 + 6 C 2.383159 -1.275912 0.418757 0.001177 0.002346 -0.026115 + 7 H 2.442210 -3.143115 1.204484 -0.002887 0.009967 0.006699 + 8 H 4.111622 -0.171366 0.256945 -0.001370 0.006257 -0.001998 + 9 H 0.680920 0.559119 -2.170936 0.024916 -0.061839 0.006277 + 10 C 0.127095 2.693135 -0.480317 -0.005014 0.011345 0.019859 + 11 H -1.536740 3.825270 0.067090 -0.003960 0.009462 0.019728 + 12 H 1.929678 3.664512 -0.295019 0.001452 0.001255 -0.000883 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 6 energy= -156.228390 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 634.7 + Time prior to 1st pass: 634.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214898 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.851D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146048 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3257012263 -2.77D+02 7.23D-04 7.39D-04 635.2 + d= 0,ls=0.0,diis 2 -156.3258476821 -1.46D-04 2.70D-04 8.92D-05 635.5 + d= 0,ls=0.0,diis 3 -156.3258500132 -2.33D-06 1.31D-04 7.92D-05 635.8 + d= 0,ls=0.0,diis 4 -156.3258598981 -9.88D-06 2.80D-05 2.86D-06 636.1 + d= 0,ls=0.0,diis 5 -156.3258602425 -3.44D-07 8.48D-06 2.31D-07 636.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3258602750 -3.25D-08 1.75D-06 4.49D-09 636.8 + d= 0,ls=0.0,diis 7 -156.3258602757 -6.81D-10 7.39D-07 4.28D-10 637.1 + + + Total DFT energy = -156.325860275719 + One electron energy = -446.940476638362 + Coulomb energy = 194.723732788849 + Exchange-Corr. energy = -24.590547438130 + Nuclear repulsion energy = 120.481431011924 + + Numeric. integr. density = 32.000023903429 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009448D+01 + MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985388 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.203762D-01 + MO Center= 8.3D-02, 9.8D-02, 9.5D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.364918 2 C s 45 0.257462 10 C s + 6 0.194410 1 C s 10 -0.163346 2 C s + 11 0.163140 2 C s 30 0.163860 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.954233D-01 + MO Center= -7.9D-01, -2.5D-01, 5.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558101 1 C s 45 -0.305063 10 C s + 1 -0.182526 1 C s 2 0.172582 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.741876D-01 + MO Center= 5.7D-01, 1.0D-01, 7.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422488 6 C s 45 -0.399581 10 C s + 26 0.170857 6 C s 25 -0.164150 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.169825D-01 + MO Center= 3.2D-01, 7.5D-02, 1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477758 2 C s 30 -0.281979 6 C s + 45 -0.243763 10 C s 6 -0.182848 1 C s + 43 -0.177653 10 C py 27 -0.171570 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.652092D-01 + MO Center= -5.2D-02, 3.4D-01, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.184328 10 C py 49 0.155149 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.450804D-01 + MO Center= 1.8D-01, -9.1D-02, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202201 1 C py 12 -0.195716 2 C px + 42 -0.193375 10 C px 27 0.174541 6 C px + 30 0.161566 6 C s 28 -0.152547 6 C py + + Vector 11 Occ=2.000000D+00 E=-4.335243D-01 + MO Center= -8.4D-02, -1.6D-01, 5.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.210215 6 C py 44 0.177160 10 C pz + 4 0.152643 1 C py 21 0.152444 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.933588D-01 + MO Center= -8.8D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.321888 1 C pz 9 0.256395 1 C pz + 19 -0.214702 3 H s 20 -0.202710 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.737761D-01 + MO Center= -1.7D-01, -3.0D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.206361 6 C px 3 0.199425 1 C px + 4 -0.199369 1 C py 21 -0.185097 4 H s + 22 -0.181624 4 H s 36 0.170221 8 H s + 37 0.166364 8 H s 8 -0.160979 1 C py + 7 0.154802 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.552078D-01 + MO Center= -7.6D-02, 6.6D-01, -3.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.265646 10 C px 12 -0.238148 2 C px + 46 0.215255 10 C px 52 0.205144 12 H s + 3 0.192310 1 C px 51 0.192965 12 H s + 50 -0.156454 11 H s 7 0.151111 1 C px + 27 0.151030 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.230244D-01 + MO Center= 1.4D-01, 1.7D-01, 1.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.301489 2 C py 17 0.220568 2 C py + 44 0.218107 10 C pz 43 -0.213932 10 C py + 48 0.179795 10 C pz 47 -0.163105 10 C py + 4 -0.153888 1 C py 35 0.154464 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.262043D-01 + MO Center= 6.1D-01, -2.1D-01, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.365132 6 C pz 18 0.330922 2 C pz + 29 0.332411 6 C pz 14 0.292909 2 C pz + 44 -0.173124 10 C pz 48 -0.171318 10 C pz + + Vector 17 Occ=0.000000D+00 E= 3.081460D-02 + MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.630547 2 C pz 33 -0.585336 6 C pz + 20 0.445924 3 H s 14 0.366582 2 C pz + 39 0.360345 9 H s 29 -0.296693 6 C pz + 6 -0.209422 1 C s 32 -0.174287 6 C py + 9 0.172519 1 C pz 52 -0.158595 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.073556D-01 + MO Center= -3.5D-01, 5.5D-01, -2.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.195148 10 C s 6 1.019714 1 C s + 39 -0.853636 9 H s 50 -0.720539 11 H s + 22 -0.694639 4 H s 20 -0.501192 3 H s + 30 0.471980 6 C s 37 -0.456521 8 H s + 52 -0.425949 12 H s 7 -0.414964 1 C px + + Vector 19 Occ=0.000000D+00 E= 1.493939D-01 + MO Center= 2.3D-01, 2.3D-01, 2.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.951188 5 H s 52 0.894193 12 H s + 6 -0.757557 1 C s 39 -0.690727 9 H s + 37 0.675513 8 H s 46 -0.655778 10 C px + 30 -0.574001 6 C s 50 -0.506662 11 H s + 31 -0.454959 6 C px 48 -0.454009 10 C pz + + Vector 20 Occ=0.000000D+00 E= 1.668319D-01 + MO Center= 3.6D-01, -7.7D-02, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.052344 7 H s 50 0.757421 11 H s + 32 0.673093 6 C py 46 0.622420 10 C px + 37 -0.614454 8 H s 52 -0.596374 12 H s + 39 -0.575150 9 H s 24 0.569959 5 H s + 48 -0.516555 10 C pz 7 0.412727 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.718538D-01 + MO Center= -3.8D-01, -4.5D-02, -5.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.010199 4 H s 39 -0.839096 9 H s + 37 0.828114 8 H s 8 -0.822743 1 C py + 24 -0.712779 5 H s 45 0.701201 10 C s + 30 -0.597893 6 C s 47 -0.524280 10 C py + 20 -0.485192 3 H s 50 0.428736 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.792231D-01 + MO Center= -8.5D-01, -1.7D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.860409 1 C s 20 -1.082596 3 H s + 22 -0.989740 4 H s 45 -0.959919 10 C s + 30 -0.624066 6 C s 50 0.539056 11 H s + 52 0.497967 12 H s 37 0.472896 8 H s + 35 0.465844 7 H s 24 -0.454582 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.010531D-01 + MO Center= 6.8D-01, 5.8D-01, 1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.379409 10 C s 30 1.357636 6 C s + 52 1.053847 12 H s 35 -0.924079 7 H s + 50 0.846433 11 H s 37 -0.769412 8 H s + 48 -0.610118 10 C pz 17 0.475224 2 C py + 39 -0.361208 9 H s 15 0.356734 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.097002D-01 + MO Center= -9.5D-01, -4.7D-01, -2.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.284228 3 H s 9 1.176479 1 C pz + 24 -0.920834 5 H s 39 -0.660611 9 H s + 30 -0.599875 6 C s 22 -0.590011 4 H s + 15 0.552032 2 C s 50 0.548654 11 H s + 48 -0.476742 10 C pz 45 -0.444286 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.344607D-01 + MO Center= -4.8D-02, -3.3D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.983377 7 H s 50 -0.895820 11 H s + 22 0.869618 4 H s 24 -0.845862 5 H s + 46 -0.807981 10 C px 8 -0.772457 1 C py + 52 0.711634 12 H s 45 -0.611738 10 C s + 32 0.590603 6 C py 37 -0.582879 8 H s + + Vector 26 Occ=0.000000D+00 E= 2.566972D-01 + MO Center= -4.3D-01, 3.1D-02, 1.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.755231 2 C s 6 -1.183107 1 C s + 7 -1.089478 1 C px 47 0.981791 10 C py + 45 -0.929891 10 C s 16 -0.687612 2 C px + 30 -0.662723 6 C s 52 -0.509855 12 H s + 46 0.481488 10 C px 8 -0.439414 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.371189D-01 + MO Center= 3.5D-01, 4.3D-02, 4.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799792 2 C py 32 -1.304418 6 C py + 47 1.292177 10 C py 45 -1.242860 10 C s + 16 1.201588 2 C px 37 1.207287 8 H s + 7 1.165710 1 C px 35 -1.032834 7 H s + 6 1.000048 1 C s 31 -0.574892 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.060383D-01 + MO Center= 9.9D-01, -5.0D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.941070 6 C s 16 2.697246 2 C px + 31 2.372646 6 C px 15 2.300389 2 C s + 17 -1.320946 2 C py 32 -1.299993 6 C py + 8 0.865891 1 C py 46 -0.734388 10 C px + 6 0.566005 1 C s 52 0.546563 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.498970D-01 + MO Center= -5.4D-01, 2.7D-01, -9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.617146 1 C py 47 -0.568994 10 C py + 4 -0.491235 1 C py 46 -0.453849 10 C px + 42 0.399407 10 C px 23 0.350571 5 H s + 51 0.335606 12 H s 15 -0.328695 2 C s + 27 -0.328912 6 C px 9 -0.318092 1 C pz + + + center of mass + -------------- + x = 0.02378112 y = -0.00026258 z = 0.13252492 + + moments of inertia (a.u.) + ------------------ + 195.161713471726 -14.290052100119 -7.627395087160 + -14.290052100119 223.123039123788 43.991333237301 + -7.627395087160 43.991333237301 368.208356358966 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.201543 0.028643 0.028643 -0.258829 + 1 0 1 0 0.009953 -0.121550 -0.121550 0.253053 + 1 0 0 1 -0.120007 -1.783993 -1.783993 3.447980 + + 2 2 0 0 -19.115574 -73.642371 -73.642371 128.169168 + 2 1 1 0 0.349191 -4.940760 -4.940760 10.230712 + 2 1 0 1 -0.293776 -2.169408 -2.169408 4.045039 + 2 0 2 0 -19.366116 -65.027311 -65.027311 110.688507 + 2 0 1 1 0.148132 13.507860 13.507860 -26.867588 + 2 0 0 2 -21.167534 -20.363712 -20.363712 19.559890 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429331 -1.310721 0.300328 -0.002135 0.002942 -0.006457 + 2 C 0.154218 -0.057431 0.431911 -0.002267 0.006575 -0.015829 + 3 H -2.982168 -1.790379 -1.661634 -0.006229 -0.002711 -0.004222 + 4 H -3.923384 -0.067499 1.031315 -0.002838 0.002188 -0.002925 + 5 H -2.350198 -3.050375 1.389983 0.005904 0.005437 -0.002037 + 6 C 2.372079 -1.241503 0.590896 0.002106 0.001895 -0.017048 + 7 H 2.490873 -3.175701 1.205625 -0.004803 0.007726 0.003652 + 8 H 4.092478 -0.151454 0.249704 0.000182 0.007213 -0.005331 + 9 H 0.362295 1.403798 -2.416344 0.017936 -0.056078 0.027341 + 10 C 0.170809 2.564342 -0.658815 -0.004159 0.009796 -0.000229 + 11 H -1.464159 3.727651 -0.041180 -0.003941 0.010166 0.021926 + 12 H 1.908777 3.628894 -0.295410 0.000244 0.004851 0.001157 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- +string: finished bead 7 energy= -156.325860 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 637.8 + Time prior to 1st pass: 637.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214900 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.924D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146048 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3631131148 -2.76D+02 4.76D-04 3.70D-04 638.3 + d= 0,ls=0.0,diis 2 -156.3631899400 -7.68D-05 9.95D-05 6.12D-06 638.6 + d= 0,ls=0.0,diis 3 -156.3631904444 -5.04D-07 4.10D-05 6.12D-06 638.9 + d= 0,ls=0.0,diis 4 -156.3631912351 -7.91D-07 9.77D-06 1.77D-07 639.2 + d= 0,ls=0.0,diis 5 -156.3631912449 -9.83D-09 4.83D-06 1.07D-07 639.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3631912591 -1.42D-08 8.54D-07 1.13D-09 639.8 + d= 0,ls=0.0,diis 7 -156.3631912593 -1.69D-10 3.86D-07 1.37D-10 640.1 + + + Total DFT energy = -156.363191259305 + One electron energy = -445.877827835539 + Coulomb energy = 194.211903986052 + Exchange-Corr. energy = -24.596419796219 + Nuclear repulsion energy = 119.899152386401 + + Numeric. integr. density = 31.999980888240 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009931D+01 + MO Center= 1.2D+00, -6.4D-01, 3.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985157 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.082092D-01 + MO Center= 5.8D-02, 5.4D-02, 3.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338591 2 C s 45 0.251664 10 C s + 6 0.222105 1 C s 30 0.188440 6 C s + 11 0.169052 2 C s 10 -0.162179 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.910815D-01 + MO Center= -7.4D-01, -1.1D-01, 3.0D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536062 1 C s 45 -0.354713 10 C s + 1 -0.175747 1 C s 2 0.166424 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770557D-01 + MO Center= 4.9D-01, 1.4D-01, 3.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.411527 6 C s 45 -0.401685 10 C s + 26 0.168832 6 C s 25 -0.161163 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.168471D-01 + MO Center= 3.6D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476560 2 C s 30 -0.284713 6 C s + 45 -0.201644 10 C s 6 -0.185881 1 C s + 27 -0.183610 6 C px 43 -0.156514 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.526144D-01 + MO Center= 3.4D-01, -1.4D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.247021 6 C py 34 -0.162151 7 H s + 3 -0.160965 1 C px 32 0.155097 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.437301D-01 + MO Center= 8.2D-02, -1.5D-02, 9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.204498 1 C py 27 0.197679 6 C px + 12 -0.165530 2 C px 42 -0.165711 10 C px + 23 -0.152663 5 H s 43 -0.150439 10 C py + 51 -0.150798 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.355501D-01 + MO Center= -4.4D-01, 4.0D-01, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.250288 10 C pz 38 -0.178531 9 H s + 48 0.178583 10 C pz 5 0.168842 1 C pz + 39 -0.159680 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.867417D-01 + MO Center= -9.4D-01, 3.3D-02, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.309335 1 C pz 9 0.247180 1 C pz + 19 -0.207749 3 H s 20 -0.195627 3 H s + 44 -0.194209 10 C pz 48 -0.155070 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.720532D-01 + MO Center= -3.3D-01, -4.0D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.220085 1 C py 27 -0.205951 6 C px + 3 -0.191817 1 C px 8 0.178094 1 C py + 23 -0.176497 5 H s 21 0.166062 4 H s + 22 0.163400 4 H s 24 -0.163092 5 H s + 36 -0.154100 8 H s 37 -0.152778 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.603772D-01 + MO Center= 8.1D-02, 7.4D-01, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.279611 10 C px 12 -0.236083 2 C px + 46 0.230841 10 C px 51 0.187879 12 H s + 52 0.188437 12 H s 3 0.172625 1 C px + 27 0.159537 6 C px 50 -0.158390 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.308586D-01 + MO Center= 1.9D-01, -4.4D-02, 8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.279474 2 C py 43 -0.238067 10 C py + 17 0.192205 2 C py 47 -0.183321 10 C py + 4 -0.170574 1 C py 28 -0.168922 6 C py + 35 0.165330 7 H s 44 0.155657 10 C pz + 3 -0.154842 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.383711D-01 + MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.365150 6 C pz 29 0.337555 6 C pz + 18 0.314783 2 C pz 14 0.298333 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.324330D-02 + MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.605381 6 C pz 18 0.581896 2 C pz + 20 0.396610 3 H s 14 0.357454 2 C pz + 39 0.343763 9 H s 29 -0.316536 6 C pz + 17 0.182039 2 C py 32 -0.178664 6 C py + 6 -0.157768 1 C s 9 0.151438 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.168563D-01 + MO Center= -3.3D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242925 1 C s 45 1.174624 10 C s + 22 -0.717509 4 H s 50 -0.652667 11 H s + 39 -0.625764 9 H s 52 -0.625845 12 H s + 24 -0.617642 5 H s 30 0.610217 6 C s + 20 -0.583062 3 H s 37 -0.563727 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.575539D-01 + MO Center= 1.3D-02, 4.9D-01, -4.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.909433 12 H s 46 -0.807285 10 C px + 24 0.692242 5 H s 37 0.690988 8 H s + 50 -0.694202 11 H s 22 -0.643684 4 H s + 39 -0.612591 9 H s 30 -0.512688 6 C s + 7 -0.481469 1 C px 8 0.470161 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.689105D-01 + MO Center= 3.6D-01, -6.2D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.128069 7 H s 32 0.772967 6 C py + 24 0.763576 5 H s 37 -0.766954 8 H s + 8 0.673582 1 C py 50 0.432142 11 H s + 22 -0.403317 4 H s 52 -0.378009 12 H s + 6 0.333589 1 C s 46 0.325899 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.809951D-01 + MO Center= -3.0D-02, -1.6D-01, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.067510 6 C s 37 -0.825984 8 H s + 20 0.818863 3 H s 6 -0.728738 1 C s + 39 0.688970 9 H s 24 0.685173 5 H s + 50 -0.673830 11 H s 35 -0.577986 7 H s + 8 0.544598 1 C py 48 0.504847 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.830896D-01 + MO Center= -7.7D-01, 3.6D-01, -3.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.701898 1 C s 45 -1.598654 10 C s + 39 1.053488 9 H s 22 -0.907989 4 H s + 20 -0.746249 3 H s 52 0.685236 12 H s + 24 -0.643462 5 H s 50 0.505283 11 H s + 48 0.400934 10 C pz 7 -0.288686 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.023105D-01 + MO Center= -5.1D-02, -2.1D-01, 1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.352491 6 C s 35 -0.864003 7 H s + 20 -0.829620 3 H s 9 -0.823452 1 C pz + 45 -0.806251 10 C s 22 0.731800 4 H s + 37 -0.681932 8 H s 52 0.617890 12 H s + 50 0.553262 11 H s 48 -0.483507 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.080424D-01 + MO Center= -7.5D-01, 6.0D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.057073 11 H s 39 -0.987187 9 H s + 20 0.978617 3 H s 48 -0.880468 10 C pz + 9 0.841900 1 C pz 22 -0.662723 4 H s + 45 -0.574256 10 C s 52 0.504780 12 H s + 47 -0.437671 10 C py 24 -0.413813 5 H s + + Vector 25 Occ=0.000000D+00 E= 2.330037D-01 + MO Center= 6.2D-02, 2.4D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.975471 5 H s 52 -0.951012 12 H s + 35 -0.852990 7 H s 46 0.841603 10 C px + 8 0.788353 1 C py 22 -0.751749 4 H s + 50 0.720733 11 H s 37 0.641177 8 H s + 15 -0.621166 2 C s 45 0.603201 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.571487D-01 + MO Center= -3.6D-01, 7.9D-02, -5.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.815374 2 C s 6 -1.130833 1 C s + 7 -1.056106 1 C px 45 -1.024090 10 C s + 47 1.001945 10 C py 30 -0.738658 6 C s + 16 -0.640328 2 C px 8 -0.454224 1 C py + 52 -0.444363 12 H s 46 0.442032 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.436364D-01 + MO Center= 2.8D-01, 4.0D-02, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.853722 2 C py 32 -1.310125 6 C py + 47 1.262671 10 C py 16 1.252818 2 C px + 7 1.221816 1 C px 37 1.182001 8 H s + 45 -1.187686 10 C s 35 -1.045366 7 H s + 6 1.032758 1 C s 31 -0.580471 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.199923D-01 + MO Center= 1.0D+00, -5.0D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.936028 6 C s 16 2.714258 2 C px + 31 2.451219 6 C px 15 2.284182 2 C s + 17 -1.369791 2 C py 32 -1.305069 6 C py + 8 0.905002 1 C py 46 -0.770134 10 C px + 52 0.592987 12 H s 6 0.544752 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.526798D-01 + MO Center= -4.6D-01, 1.8D-01, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.585420 1 C py 46 -0.502252 10 C px + 4 -0.469760 1 C py 42 0.409102 10 C px + 47 -0.406910 10 C py 23 0.369882 5 H s + 27 -0.370675 6 C px 51 0.338490 12 H s + 43 0.288372 10 C py 31 0.283079 6 C px + + + center of mass + -------------- + x = 0.00996546 y = 0.01599629 z = 0.10182761 + + moments of inertia (a.u.) + ------------------ + 201.147277717276 -14.283731999549 -10.334990837278 + -14.283731999549 225.875861670259 50.585732371385 + -10.334990837278 50.585732371385 368.727442890820 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171415 0.329228 0.329228 -0.829870 + 1 0 1 0 0.039015 -0.477034 -0.477034 0.993084 + 1 0 0 1 -0.156305 -1.259801 -1.259801 2.363297 + + 2 2 0 0 -19.047460 -73.194557 -73.194557 127.341654 + 2 1 1 0 0.252057 -4.893882 -4.893882 10.039821 + 2 1 0 1 -0.157048 -2.939835 -2.939835 5.722621 + 2 0 2 0 -19.201048 -65.946913 -65.946913 112.692778 + 2 0 1 1 -0.270143 15.637281 15.637281 -31.544705 + 2 0 0 2 -20.864870 -21.607147 -21.607147 22.349424 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.420575 -1.326750 0.301927 -0.001598 0.001544 -0.002749 + 2 C 0.152779 -0.049161 0.348209 -0.000803 0.002401 0.003290 + 3 H -3.063168 -1.628549 -1.666912 -0.004441 -0.001492 -0.003844 + 4 H -3.871052 -0.148077 1.208547 -0.002322 0.001979 -0.002111 + 5 H -2.319223 -3.163974 1.231080 0.003039 0.002193 -0.001493 + 6 C 2.363785 -1.209082 0.659240 0.000784 0.002376 -0.005299 + 7 H 2.490242 -3.176519 1.205945 -0.002869 0.001825 0.000107 + 8 H 4.096023 -0.151748 0.290937 0.000226 0.005652 -0.005468 + 9 H -0.094992 2.046528 -2.745374 0.006124 -0.021355 0.006787 + 10 C 0.138354 2.567512 -0.750514 0.000659 0.000843 0.004191 + 11 H -1.400267 3.740392 -0.007207 0.001048 0.001428 0.006374 + 12 H 1.926511 3.579912 -0.506888 0.000153 0.002607 0.000217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.363191 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 640.8 + Time prior to 1st pass: 640.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214898 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.913D+05 #integrals = 8.795D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146027 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3711650083 -2.76D+02 3.08D-04 1.67D-04 642.5 + d= 0,ls=0.0,diis 2 -156.3712053041 -4.03D-05 6.10D-05 2.50D-06 642.9 + d= 0,ls=0.0,diis 3 -156.3712056087 -3.05D-07 2.96D-05 2.39D-06 643.7 + d= 0,ls=0.0,diis 4 -156.3712059105 -3.02D-07 8.03D-06 1.72D-07 644.8 + d= 0,ls=0.0,diis 5 -156.3712059300 -1.95D-08 2.57D-06 3.54D-08 645.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3712059349 -4.85D-09 3.48D-07 9.96D-11 645.7 + d= 0,ls=0.0,diis 7 -156.3712059349 -2.27D-11 8.89D-08 4.76D-12 646.0 + + + Total DFT energy = -156.371205934875 + One electron energy = -444.980316531756 + Coulomb energy = 193.757333623407 + Exchange-Corr. energy = -24.589528880341 + Nuclear repulsion energy = 119.441305853814 + + Numeric. integr. density = 31.999983463493 + + Total iterative time = 5.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010108D+01 + MO Center= 1.2D+00, -6.4D-01, 3.5D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985112 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.043967D-01 + MO Center= 4.7D-02, 2.1D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333155 2 C s 45 0.244423 10 C s + 6 0.232817 1 C s 30 0.197174 6 C s + 11 0.171239 2 C s 10 -0.162154 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.900199D-01 + MO Center= -6.7D-01, 6.7D-02, -7.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507649 1 C s 45 -0.406957 10 C s + 1 -0.166356 1 C s 2 0.157434 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783453D-01 + MO Center= 4.2D-01, 3.3D-02, 4.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414157 6 C s 45 -0.359825 10 C s + 6 -0.212716 1 C s 26 0.171345 6 C s + 25 -0.162809 6 C s 12 0.157549 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.185954D-01 + MO Center= 3.8D-01, -1.7D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469031 2 C s 30 -0.283532 6 C s + 45 -0.192301 10 C s 6 -0.185480 1 C s + 27 -0.183968 6 C px 43 -0.154367 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520178D-01 + MO Center= 4.0D-01, -2.0D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.248631 6 C py 3 -0.173115 1 C px + 34 -0.160164 7 H s 32 0.158845 6 C py + 13 0.153433 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.432127D-01 + MO Center= 8.4D-02, -5.5D-02, 7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215587 1 C py 27 0.203580 6 C px + 12 -0.179246 2 C px 42 -0.173243 10 C px + 8 0.155082 1 C py 23 -0.154372 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.318693D-01 + MO Center= -6.1D-01, 4.3D-01, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.244913 10 C pz 5 0.214502 1 C pz + 48 0.179431 10 C pz 38 -0.158780 9 H s + 9 0.157421 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.848033D-01 + MO Center= -9.0D-01, 3.0D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.284689 1 C pz 44 -0.238308 10 C pz + 9 0.227874 1 C pz 48 -0.190706 10 C pz + 19 -0.183494 3 H s 20 -0.169594 3 H s + 38 0.162134 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702429D-01 + MO Center= -3.2D-01, -3.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229339 1 C py 23 -0.193808 5 H s + 8 0.184989 1 C py 24 -0.182304 5 H s + 27 -0.177371 6 C px 42 0.165281 10 C px + 3 -0.164220 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.630773D-01 + MO Center= 9.7D-02, 6.1D-01, -1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.264894 10 C px 12 -0.238803 2 C px + 46 0.220881 10 C px 3 0.178782 1 C px + 27 0.176997 6 C px 51 0.167357 12 H s + 52 0.163121 12 H s 16 -0.150067 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.335917D-01 + MO Center= 2.0D-01, -9.0D-02, 7.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.260550 2 C py 43 -0.242494 10 C py + 47 -0.187705 10 C py 3 -0.181713 1 C px + 17 0.178958 2 C py 4 -0.166864 1 C py + 28 -0.162890 6 C py 35 0.158949 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.410329D-01 + MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.363409 6 C pz 29 0.335456 6 C pz + 18 0.302523 2 C pz 14 0.294485 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.548155D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.609805 6 C pz 18 0.581135 2 C pz + 14 0.356193 2 C pz 20 0.331068 3 H s + 29 -0.324008 6 C pz 39 0.305553 9 H s + 22 -0.208043 4 H s 17 0.197915 2 C py + 32 -0.192972 6 C py 50 -0.192205 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.183525D-01 + MO Center= -3.0D-01, 2.0D-01, -9.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.250515 1 C s 45 1.199315 10 C s + 52 -0.672481 12 H s 22 -0.665571 4 H s + 24 -0.660484 5 H s 30 0.652266 6 C s + 50 -0.631567 11 H s 20 -0.613613 3 H s + 39 -0.609332 9 H s 37 -0.554737 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.571156D-01 + MO Center= -1.7D-01, 4.0D-01, -8.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.862910 12 H s 46 0.822850 10 C px + 24 -0.701219 5 H s 50 0.685333 11 H s + 22 0.676084 4 H s 39 0.632641 9 H s + 37 -0.601418 8 H s 20 0.536109 3 H s + 8 -0.521814 1 C py 7 0.489041 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.671462D-01 + MO Center= 4.3D-01, -5.3D-01, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.051666 7 H s 37 -0.867249 8 H s + 32 0.745792 6 C py 24 0.678252 5 H s + 8 0.640981 1 C py 6 0.466896 1 C s + 45 -0.441621 10 C s 22 -0.418019 4 H s + 52 -0.406952 12 H s 50 0.388824 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.831774D-01 + MO Center= -7.8D-01, 2.5D-01, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729244 1 C s 45 -1.576292 10 C s + 24 -0.854306 5 H s 39 0.840247 9 H s + 20 -0.821430 3 H s 22 -0.719372 4 H s + 50 0.714866 11 H s 52 0.689558 12 H s + 47 -0.281678 10 C py 7 -0.262428 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.884124D-01 + MO Center= 2.6D-01, -3.1D-02, -1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.278248 6 C s 37 -0.822146 8 H s + 39 0.814541 9 H s 35 -0.765610 7 H s + 45 -0.738078 10 C s 20 0.588919 3 H s + 48 0.588509 10 C pz 52 0.560851 12 H s + 22 -0.556635 4 H s 24 0.531976 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.997547D-01 + MO Center= -2.8D-01, -1.7D-01, 1.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.234635 6 C s 9 -0.880627 1 C pz + 20 -0.848994 3 H s 22 0.852740 4 H s + 35 -0.776768 7 H s 45 -0.629428 10 C s + 37 -0.624225 8 H s 50 0.606643 11 H s + 48 -0.556268 10 C pz 52 0.502926 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.054619D-01 + MO Center= -8.5D-01, 7.1D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.096209 11 H s 39 1.038892 9 H s + 48 0.939217 10 C pz 20 -0.927761 3 H s + 22 0.815296 4 H s 9 -0.793052 1 C pz + 47 0.407217 10 C py 45 0.307163 10 C s + 52 -0.277266 12 H s 30 -0.261155 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.344908D-01 + MO Center= 1.6D-01, 1.6D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.039246 12 H s 24 1.020734 5 H s + 46 0.862842 10 C px 35 -0.775155 7 H s + 8 0.743964 1 C py 37 0.707407 8 H s + 22 -0.612448 4 H s 50 0.561229 11 H s + 45 0.518698 10 C s 32 -0.511748 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.518717D-01 + MO Center= -3.4D-01, 1.2D-01, -7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.828967 2 C s 6 -1.111186 1 C s + 45 -1.038252 10 C s 47 1.001252 10 C py + 7 -0.992997 1 C px 30 -0.731262 6 C s + 16 -0.632363 2 C px 8 -0.521382 1 C py + 46 0.338967 10 C px 31 0.304748 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.446351D-01 + MO Center= 2.3D-01, -1.4D-02, 4.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.905569 2 C py 32 -1.284174 6 C py + 7 1.268143 1 C px 47 1.243080 10 C py + 16 1.231910 2 C px 45 -1.156435 10 C s + 37 1.144796 8 H s 6 1.079723 1 C s + 35 -1.078996 7 H s 31 -0.652420 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.308856D-01 + MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.893820 6 C s 16 2.678655 2 C px + 31 2.482283 6 C px 15 2.302045 2 C s + 17 -1.385612 2 C py 32 -1.301381 6 C py + 8 0.913163 1 C py 46 -0.792930 10 C px + 18 0.643903 2 C pz 52 0.631142 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.507849D-01 + MO Center= -4.7D-01, 2.2D-01, -9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.617090 1 C py 46 -0.574336 10 C px + 4 -0.485781 1 C py 42 0.444317 10 C px + 23 0.370705 5 H s 51 0.350008 12 H s + 47 -0.337533 10 C py 27 -0.334950 6 C px + 43 0.271004 10 C py 15 -0.267069 2 C s + + + center of mass + -------------- + x = 0.01041293 y = 0.01740221 z = 0.04666617 + + moments of inertia (a.u.) + ------------------ + 207.774732566889 -13.419937265989 -12.004267616029 + -13.419937265989 225.624412447379 54.816487554200 + -12.004267616029 54.816487554200 371.002918522484 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171133 0.354473 0.354473 -0.880080 + 1 0 1 0 0.061572 -0.539002 -0.539002 1.139577 + 1 0 0 1 -0.108081 -0.474567 -0.474567 0.841053 + + 2 2 0 0 -19.024608 -72.492849 -72.492849 125.961090 + 2 1 1 0 0.197590 -4.615428 -4.615428 9.428446 + 2 1 0 1 -0.003743 -3.487515 -3.487515 6.971288 + 2 0 2 0 -19.145996 -67.495075 -67.495075 115.844154 + 2 0 1 1 -0.461023 16.997946 16.997946 -34.456914 + 2 0 0 2 -20.758272 -22.206833 -22.206833 23.655393 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.390712 -1.358309 0.278924 -0.001117 0.000653 -0.000882 + 2 C 0.169208 -0.060205 0.194469 -0.000181 0.001051 0.003073 + 3 H -3.180322 -1.525506 -1.643457 -0.002134 -0.000639 -0.002011 + 4 H -3.753053 -0.252182 1.390821 -0.001579 0.001185 -0.000665 + 5 H -2.233389 -3.256334 1.079565 0.001099 0.000402 -0.000799 + 6 C 2.362394 -1.207702 0.661946 0.000766 0.001002 -0.001286 + 7 H 2.455524 -3.166609 1.260242 -0.001486 0.000080 -0.000522 + 8 H 4.130352 -0.191103 0.387905 0.000357 0.003258 -0.002994 + 9 H -0.458171 2.402517 -2.827449 0.001547 -0.008475 0.000943 + 10 C 0.106168 2.597175 -0.838249 0.001124 -0.000738 0.002797 + 11 H -1.278326 3.777121 0.157786 0.000652 0.000526 0.001880 + 12 H 1.954964 3.525917 -0.746900 0.000950 0.001696 0.000466 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.12 | + ---------------------------------------- + | WALL | 0.00 | 0.16 | + ---------------------------------------- +string: finished bead 9 energy= -156.371206 + string: sum0,sum0_old= 2.8227213777698289E-002 2.9440336534437023E-002 1 T 0.10000000000000001 7 +@zts 9 0.015003 0.252715 -156.3732432 -156.2283896 -156.3732427 -156.2283896 -156.3327295 + string: Path Energy # 9 + string: 1 -156.37324321769617 + string: 2 -156.37122561921296 + string: 3 -156.36329371217352 + string: 4 -156.32733028133839 + string: 5 -156.23031231696820 + string: 6 -156.22838955144385 + string: 7 -156.32586027571918 + string: 8 -156.36319125930476 + string: 9 -156.37120593487512 + string: 10 -156.37324274697954 + string: iteration # 10 + string: = 1.6820536769948588E-002 + string: = 0.50876860267857649 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 646.9 + Time prior to 1st pass: 646.9 + + #quartets = 1.915D+05 #integrals = 8.760D+05 #direct = 0.0% #cached =100.0% + + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214900 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 2 moved= 5 time= 0.1 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146007 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713926233 -2.76D+02 2.02D-04 7.05D-05 647.5 + d= 0,ls=0.0,diis 2 -156.3714061268 -1.35D-05 4.21D-05 1.04D-06 647.8 + d= 0,ls=0.0,diis 3 -156.3714062132 -8.65D-08 1.94D-05 9.41D-07 648.1 + d= 0,ls=0.0,diis 4 -156.3714063362 -1.23D-07 4.68D-06 4.39D-08 648.4 + d= 0,ls=0.0,diis 5 -156.3714063400 -3.80D-09 1.78D-06 1.83D-08 648.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3714063424 -2.47D-09 2.19D-07 4.69D-11 649.0 + d= 0,ls=0.0,diis 7 -156.3714063425 -8.01D-12 7.78D-08 8.30D-12 649.3 + + + Total DFT energy = -156.371406342457 + One electron energy = -445.192370360857 + Coulomb energy = 193.865448986899 + Exchange-Corr. energy = -24.594750050236 + Nuclear repulsion energy = 119.550265081737 + + Numeric. integr. density = 31.999984399081 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010089D+01 + MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985097 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.048882D-01 + MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332913 2 C s 30 0.243422 6 C s + 6 0.234514 1 C s 45 0.196406 10 C s + 11 0.171301 2 C s 10 -0.162178 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903668D-01 + MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505166 1 C s 30 -0.409905 6 C s + 1 -0.165606 1 C s 2 0.156705 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787740D-01 + MO Center= 2.3D-01, 3.7D-01, -5.8D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414540 10 C s 30 -0.357227 6 C s + 6 -0.215382 1 C s 13 0.196732 2 C py + 41 0.171536 10 C s 40 -0.162984 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.189716D-01 + MO Center= 2.2D-02, 4.5D-01, 1.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468681 2 C s 45 -0.283422 10 C s + 43 -0.209023 10 C py 30 -0.190781 6 C s + 6 -0.186816 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.525896D-01 + MO Center= 1.7D-02, 4.8D-01, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.272242 10 C px 12 0.205779 2 C px + 28 0.182700 6 C py 46 0.175980 10 C px + 49 -0.158709 11 H s 4 -0.157255 1 C py + 16 0.150017 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.436669D-01 + MO Center= -3.5D-02, 1.3D-01, 4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227827 2 C py 43 -0.211929 10 C py + 27 0.206390 6 C px 3 -0.184780 1 C px + 21 0.155288 4 H s 17 0.153061 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.316328D-01 + MO Center= 4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.258650 6 C pz 5 0.238317 1 C pz + 33 0.189723 6 C pz 9 0.174811 1 C pz + 14 0.158657 2 C pz 38 -0.155820 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.843748D-01 + MO Center= -1.6D-01, -9.5D-01, -8.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290962 1 C pz 29 -0.264529 6 C pz + 9 0.233073 1 C pz 33 -0.212298 6 C pz + 19 -0.182049 3 H s 20 -0.167783 3 H s + 38 0.165447 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703139D-01 + MO Center= -4.6D-01, -1.4D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264621 1 C py 8 0.209220 1 C py + 42 0.197353 10 C px 21 0.191472 4 H s + 22 0.179744 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641159D-01 + MO Center= 5.2D-01, -2.1D-01, 1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.275296 6 C py 13 0.261285 2 C py + 43 -0.236782 10 C py 32 -0.222477 6 C py + 17 0.164798 2 C py 36 -0.161184 8 H s + 37 -0.155860 8 H s 4 -0.153769 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.338034D-01 + MO Center= 6.0D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294634 2 C px 3 -0.241084 1 C px + 27 -0.232515 6 C px 16 0.203281 2 C px + 7 -0.194098 1 C px 31 -0.183872 6 C px + 42 -0.179799 10 C px 50 0.156756 11 H s + 46 -0.153095 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.410483D-01 + MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376015 10 C pz 44 0.348042 10 C pz + 18 0.312812 2 C pz 14 0.308943 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.539948D-02 + MO Center= 3.3D-03, 5.6D-01, 2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635320 10 C pz 18 0.615159 2 C pz + 14 0.373376 2 C pz 44 -0.339686 10 C pz + 20 0.331064 3 H s 39 0.309109 9 H s + 24 -0.207720 5 H s 35 -0.193363 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.186879D-01 + MO Center= 1.4D-02, -3.5D-01, 5.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252413 1 C s 30 1.199039 6 C s + 37 -0.676577 8 H s 24 -0.667353 5 H s + 22 -0.662773 4 H s 45 0.653735 10 C s + 35 -0.632994 7 H s 20 -0.612711 3 H s + 39 -0.604013 9 H s 52 -0.557066 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.577590D-01 + MO Center= 2.5D-01, -3.4D-01, 3.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.863486 8 H s 8 -0.726222 1 C py + 32 -0.722657 6 C py 35 -0.696284 7 H s + 22 0.691778 4 H s 24 -0.686170 5 H s + 39 -0.623207 9 H s 52 0.611660 12 H s + 20 -0.545689 3 H s 45 -0.455163 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.676079D-01 + MO Center= -2.8D-01, 7.0D-01, 7.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.061655 11 H s 52 -0.863138 12 H s + 46 0.826439 10 C px 22 0.678932 4 H s + 7 0.635248 1 C px 31 0.482501 6 C px + 6 0.469277 1 C s 30 -0.452204 6 C s + 24 -0.426723 5 H s 37 -0.401862 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.838095D-01 + MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.735624 1 C s 30 -1.574987 6 C s + 22 -0.880107 4 H s 20 -0.838006 3 H s + 39 0.823605 9 H s 35 0.736023 7 H s + 24 -0.685502 5 H s 37 0.677342 8 H s + 7 -0.321857 1 C px 16 0.296902 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.886465D-01 + MO Center= 1.3D-01, 1.9D-01, -2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.267612 10 C s 39 0.838136 9 H s + 52 -0.804200 12 H s 30 -0.784853 6 C s + 50 -0.772123 11 H s 33 0.672659 6 C pz + 24 -0.590622 5 H s 20 0.580890 3 H s + 37 0.578589 8 H s 9 0.569881 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.006592D-01 + MO Center= -3.6D-01, -8.5D-02, 1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.246280 10 C s 9 -0.914386 1 C pz + 20 -0.870729 3 H s 24 0.857178 5 H s + 50 -0.776315 11 H s 52 -0.631420 12 H s + 30 -0.610538 6 C s 35 0.575378 7 H s + 33 -0.554842 6 C pz 37 0.494069 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.056679D-01 + MO Center= 2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.111084 7 H s 39 1.056701 9 H s + 33 1.034119 6 C pz 20 -0.897548 3 H s + 9 -0.805830 1 C pz 24 0.806148 5 H s + 30 0.307078 6 C s 37 -0.283230 8 H s + 45 -0.278973 10 C s 29 0.266753 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352554D-01 + MO Center= 9.8D-02, 1.6D-01, 9.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.055539 8 H s 22 1.012385 4 H s + 32 0.924270 6 C py 8 -0.803430 1 C py + 50 -0.763084 11 H s 52 0.724139 12 H s + 46 -0.635021 10 C px 24 -0.615709 5 H s + 35 0.567522 7 H s 30 0.498509 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.527731D-01 + MO Center= -8.5D-02, -3.4D-01, 1.3D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.848553 2 C s 6 -1.135371 1 C s + 30 -1.043166 6 C s 31 1.048046 6 C px + 7 -0.977894 1 C px 45 -0.725521 10 C s + 17 -0.703198 2 C py 8 -0.558951 1 C py + 47 0.375178 10 C py 52 0.291429 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.454882D-01 + MO Center= 8.1D-02, 2.2D-01, 6.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.332140 2 C px 46 -1.473348 10 C px + 30 -1.149939 6 C s 52 1.143474 12 H s + 6 1.090842 1 C s 50 -1.077629 11 H s + 32 -0.986905 6 C py 31 0.951612 6 C px + 8 0.941346 1 C py 7 0.927890 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.309463D-01 + MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.090962 2 C py 45 -2.901719 10 C s + 47 2.844945 10 C py 15 2.301901 2 C s + 7 0.877314 1 C px 31 -0.865873 6 C px + 37 0.630558 8 H s 22 0.604811 4 H s + 6 0.496707 1 C s 30 0.412386 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.511304D-01 + MO Center= -5.9D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.581416 6 C px 8 0.508552 1 C py + 27 -0.465702 6 C px 7 -0.454195 1 C px + 3 0.399796 1 C px 21 -0.371825 4 H s + 43 0.362103 10 C py 36 -0.350608 8 H s + 4 -0.327390 1 C py 32 0.316451 6 C py + + + center of mass + -------------- + x = -0.00793956 y = 0.04747956 z = 0.04824463 + + moments of inertia (a.u.) + ------------------ + 200.761985642807 -3.773686267203 18.653500067425 + -3.773686267203 213.975659134774 -0.252894404101 + 18.653500067425 -0.252894404101 388.203881937125 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022633 0.139814 0.139814 -0.302262 + 1 0 1 0 -0.201405 -0.126370 -0.126370 0.051335 + 1 0 0 1 -0.070884 -0.638862 -0.638862 1.206840 + + 2 2 0 0 -18.865760 -75.256291 -75.256291 131.646823 + 2 1 1 0 0.051583 -1.139738 -1.139738 2.331059 + 2 1 0 1 -0.164171 5.848565 5.848565 -11.861300 + 2 0 2 0 -19.192893 -70.014011 -70.014011 120.835128 + 2 0 1 1 -0.147808 -0.044589 -0.044589 -0.058631 + 2 0 0 2 -20.865919 -16.673583 -16.673583 12.481248 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451088 -1.242262 0.268189 0.000497 -0.001088 -0.000434 + 2 C -0.010332 0.254309 0.151110 -0.000009 0.000465 0.003451 + 3 H -2.746724 -2.265662 -1.521061 -0.000765 -0.001422 -0.001093 + 4 H -4.069329 0.000570 0.580551 0.001610 0.000361 -0.000865 + 5 H -2.378573 -2.674574 1.768794 0.000374 -0.001762 -0.000700 + 6 C 2.325534 -1.340434 -0.203798 -0.000958 0.002209 0.001741 + 7 H 2.457403 -2.847137 1.212210 0.000506 0.000591 0.000382 + 8 H 4.060121 -0.216021 -0.141948 0.000778 -0.000158 0.000596 + 9 H 2.149305 -2.208664 -2.078459 -0.005358 0.004811 0.000217 + 10 C 0.112287 2.766833 0.034528 0.000957 -0.000107 -0.000388 + 11 H -1.563295 3.943738 0.117949 -0.000265 -0.001393 -0.000756 + 12 H 1.930424 3.688408 -0.231371 0.002633 -0.002506 -0.002151 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 2 energy= -156.371406 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 650.1 + Time prior to 1st pass: 650.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214961 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.927D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146301 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3642370129 -2.76D+02 3.86D-04 2.65D-04 650.8 + d= 0,ls=0.0,diis 2 -156.3642854652 -4.85D-05 8.79D-05 4.41D-06 651.1 + d= 0,ls=0.0,diis 3 -156.3642856767 -2.11D-07 3.71D-05 4.68D-06 651.4 + d= 0,ls=0.0,diis 4 -156.3642862846 -6.08D-07 9.12D-06 1.87D-07 651.7 + d= 0,ls=0.0,diis 5 -156.3642863006 -1.59D-08 3.87D-06 6.70D-08 652.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3642863094 -8.88D-09 6.16D-07 6.33D-10 652.3 + d= 0,ls=0.0,diis 7 -156.3642863095 -9.15D-11 2.77D-07 7.95D-11 652.6 + + + Total DFT energy = -156.364286309523 + One electron energy = -445.952555208264 + Coulomb energy = 194.250498086072 + Exchange-Corr. energy = -24.599659583501 + Nuclear repulsion energy = 119.937430396170 + + Numeric. integr. density = 31.999986088507 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009950D+01 + MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985128 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.081504D-01 + MO Center= 5.2D-02, 4.7D-02, 4.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338092 2 C s 30 0.250205 6 C s + 6 0.224669 1 C s 45 0.188421 10 C s + 11 0.169208 2 C s 10 -0.162127 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.912148D-01 + MO Center= -4.8D-01, -5.5D-01, 7.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.533654 1 C s 30 -0.357838 6 C s + 1 -0.175058 1 C s 2 0.165777 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.774588D-01 + MO Center= 3.6D-01, 3.6D-01, -3.8D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.411476 10 C s 30 0.401141 6 C s + 13 -0.193830 2 C py 41 -0.168693 10 C s + 40 0.161001 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.172670D-01 + MO Center= 3.6D-02, 4.2D-01, 3.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476292 2 C s 45 -0.285587 10 C s + 43 -0.203490 10 C py 30 -0.198577 6 C s + 6 -0.187082 1 C s 27 -0.150034 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528578D-01 + MO Center= 2.0D-02, 4.3D-01, 6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.263029 10 C px 12 0.196514 2 C px + 28 0.185064 6 C py 46 0.170505 10 C px + 49 -0.164607 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.439250D-01 + MO Center= -2.6D-02, 1.1D-01, 8.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.216214 2 C py 27 0.209172 6 C px + 43 -0.201256 10 C py 3 -0.176558 1 C px + 21 0.155324 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.348085D-01 + MO Center= 1.2D-01, -6.5D-01, -7.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.264504 6 C pz 5 0.211402 1 C pz + 33 0.190493 6 C pz 38 -0.177214 9 H s + 39 -0.158933 9 H s 9 0.154263 1 C pz + 14 0.150816 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.860375D-01 + MO Center= -4.0D-01, -8.5D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304513 1 C pz 9 0.243642 1 C pz + 29 -0.230471 6 C pz 19 -0.205789 3 H s + 20 -0.193415 3 H s 33 -0.185413 6 C pz + 38 0.153011 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719274D-01 + MO Center= -5.4D-01, -1.1D-02, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.280514 1 C py 8 0.221207 1 C py + 42 0.199032 10 C px 21 0.174601 4 H s + 23 -0.167660 5 H s 24 -0.164571 5 H s + 22 0.161199 4 H s 51 0.154251 12 H s + 52 0.152539 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.619475D-01 + MO Center= 6.7D-01, -2.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.273964 6 C py 13 -0.237905 2 C py + 32 0.220673 6 C py 43 0.211897 10 C py + 36 0.184664 8 H s 37 0.183114 8 H s + 35 -0.159934 7 H s 34 -0.151740 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.313185D-01 + MO Center= 2.4D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293659 2 C px 3 -0.230890 1 C px + 27 -0.224654 6 C px 16 0.204892 2 C px + 7 -0.189244 1 C px 31 -0.177356 6 C px + 42 -0.170998 10 C px 50 0.162394 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.385798D-01 + MO Center= 2.9D-02, 6.6D-01, 5.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371342 10 C pz 44 0.344928 10 C pz + 18 0.317306 2 C pz 14 0.308354 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.282906D-02 + MO Center= -2.5D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.621279 10 C pz 18 0.613266 2 C pz + 20 0.394772 3 H s 14 0.370793 2 C pz + 39 0.346784 9 H s 44 -0.330106 10 C pz + 6 -0.153164 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.174089D-01 + MO Center= 3.5D-02, -4.0D-01, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251971 1 C s 30 1.168586 6 C s + 24 -0.720362 5 H s 35 -0.651766 7 H s + 37 -0.636003 8 H s 22 -0.626492 4 H s + 45 0.615705 10 C s 39 -0.608065 9 H s + 20 -0.582292 3 H s 52 -0.571690 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.586848D-01 + MO Center= 4.2D-01, -2.4D-01, 8.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.915444 8 H s 35 -0.712430 7 H s + 52 0.708050 12 H s 8 -0.701914 1 C py + 32 -0.699287 6 C py 24 -0.679134 5 H s + 22 0.660195 4 H s 39 -0.582765 9 H s + 45 -0.513731 10 C s 31 -0.483163 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.692913D-01 + MO Center= -4.2D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.146547 11 H s 46 0.801534 10 C px + 22 0.752250 4 H s 52 -0.746282 12 H s + 7 0.681524 1 C px 24 -0.432015 5 H s + 35 0.426718 7 H s 31 0.419495 6 C px + 6 0.373137 1 C s 16 0.366951 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.808099D-01 + MO Center= -2.1D-01, 4.9D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.076001 10 C s 20 0.856463 3 H s + 52 -0.832515 12 H s 6 -0.821502 1 C s + 22 0.733926 4 H s 35 -0.669432 7 H s + 39 0.630348 9 H s 9 0.591180 1 C pz + 33 0.592583 6 C pz 50 -0.580625 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.840170D-01 + MO Center= 3.7D-02, -8.6D-01, -1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.670506 6 C s 6 1.636495 1 C s + 39 1.106682 9 H s 24 -0.880873 5 H s + 37 0.713334 8 H s 20 -0.685936 3 H s + 22 -0.647418 4 H s 35 0.501093 7 H s + 33 0.401347 6 C pz 16 0.316174 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.032802D-01 + MO Center= -3.7D-01, 6.8D-02, 7.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.328412 10 C s 9 -0.903714 1 C pz + 20 -0.894398 3 H s 50 -0.844384 11 H s + 24 0.764185 5 H s 30 -0.730946 6 C s + 52 -0.661969 12 H s 37 0.567847 8 H s + 22 0.523566 4 H s 35 0.490687 7 H s + + Vector 24 Occ=0.000000D+00 E= 2.079772D-01 + MO Center= 2.7D-01, -9.7D-01, -1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.080979 7 H s 39 -1.025921 9 H s + 33 -1.005378 6 C pz 20 0.919990 3 H s + 9 0.781659 1 C pz 24 -0.628930 5 H s + 30 -0.575210 6 C s 37 0.524390 8 H s + 22 -0.369387 4 H s 15 0.300355 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.334456D-01 + MO Center= 5.0D-02, 9.2D-02, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.975369 8 H s 22 0.963319 4 H s + 32 0.947076 6 C py 50 -0.830758 11 H s + 8 -0.764990 1 C py 24 -0.759329 5 H s + 35 0.725050 7 H s 52 0.658623 12 H s + 46 -0.646595 10 C px 15 -0.615737 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.575551D-01 + MO Center= -1.2D-01, -3.3D-01, 1.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.832308 2 C s 6 -1.149796 1 C s + 31 1.092400 6 C px 30 -1.025188 6 C s + 7 -0.939373 1 C px 45 -0.743437 10 C s + 17 -0.683993 2 C py 8 -0.663856 1 C py + 37 -0.432506 8 H s 47 0.397413 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.446882D-01 + MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.292591 2 C px 46 -1.454826 10 C px + 52 1.178688 12 H s 30 -1.170292 6 C s + 6 1.036903 1 C s 50 -1.041963 11 H s + 31 0.996451 6 C px 32 -0.951502 6 C py + 8 0.939368 1 C py 7 0.858810 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.196934D-01 + MO Center= 4.8D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.080660 2 C py 45 -2.940784 10 C s + 47 2.768039 10 C py 15 2.278617 2 C s + 7 0.889090 1 C px 31 -0.817640 6 C px + 37 0.589521 8 H s 6 0.558878 1 C s + 22 0.540062 4 H s 32 -0.388420 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.531734D-01 + MO Center= -1.0D-01, -4.5D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.594333 6 C px 8 0.582746 1 C py + 27 -0.456759 6 C px 43 0.385530 10 C py + 21 -0.371151 4 H s 7 -0.367755 1 C px + 3 0.358324 1 C px 4 -0.353562 1 C py + 36 -0.337235 8 H s 23 0.284764 5 H s + + + center of mass + -------------- + x = -0.01839122 y = 0.05801998 z = 0.09923440 + + moments of inertia (a.u.) + ------------------ + 199.307448875878 -8.152385837213 17.314266525199 + -8.152385837213 211.845440176780 2.516774801783 + 17.314266525199 2.516774801783 384.175503356389 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.034982 0.306725 0.306725 -0.648433 + 1 0 1 0 -0.202703 -0.312513 -0.312513 0.422323 + 1 0 0 1 -0.128631 -1.340702 -1.340702 2.552774 + + 2 2 0 0 -18.876069 -74.453967 -74.453967 130.031866 + 2 1 1 0 0.128918 -2.540922 -2.540922 5.210763 + 2 1 0 1 -0.103558 5.461507 5.461507 -11.026572 + 2 0 2 0 -19.364800 -69.445952 -69.445952 119.527105 + 2 0 1 1 -0.342172 0.813399 0.813399 -1.968969 + 2 0 0 2 -20.853833 -16.793609 -16.793609 12.733385 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.447249 -1.278889 0.301675 0.001083 -0.002291 -0.001834 + 2 C -0.032266 0.269408 0.303429 0.000476 -0.000229 0.004668 + 3 H -2.774296 -2.117317 -1.585502 -0.002429 -0.003447 -0.002911 + 4 H -4.061900 -0.085761 0.764259 0.003942 0.001054 -0.001406 + 5 H -2.329646 -2.873001 1.627305 0.000895 -0.003375 -0.001575 + 6 C 2.303660 -1.282715 -0.136586 -0.000539 0.002058 0.003263 + 7 H 2.381334 -2.988727 1.035486 0.000945 0.000886 0.004069 + 8 H 4.058898 -0.217691 0.104678 0.001398 -0.001096 0.000353 + 9 H 2.043052 -1.722405 -2.141362 -0.013505 0.014896 0.002661 + 10 C 0.112433 2.767099 0.033845 0.002454 -0.001211 -0.003238 + 11 H -1.545684 3.965613 0.048550 0.000041 -0.002973 0.000058 + 12 H 1.960340 3.612192 -0.314815 0.005240 -0.004272 -0.004108 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 3 energy= -156.364286 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 653.2 + Time prior to 1st pass: 653.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 171833 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 916303 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3308225503 -2.77D+02 6.55D-04 6.37D-04 653.9 + d= 0,ls=0.0,diis 2 -156.3309416179 -1.19D-04 2.50D-04 7.21D-05 654.3 + d= 0,ls=0.0,diis 3 -156.3309426772 -1.06D-06 1.23D-04 6.88D-05 654.5 + d= 0,ls=0.0,diis 4 -156.3309512314 -8.55D-06 2.74D-05 2.98D-06 654.8 + d= 0,ls=0.0,diis 5 -156.3309516016 -3.70D-07 6.95D-06 1.51D-07 655.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3309516228 -2.12D-08 1.31D-06 2.41D-09 655.5 + d= 0,ls=0.0,diis 7 -156.3309516231 -3.80D-10 4.43D-07 1.55D-10 655.8 + + + Total DFT energy = -156.330951623147 + One electron energy = -446.902063766452 + Coulomb energy = 194.710048888155 + Exchange-Corr. energy = -24.594407947606 + Nuclear repulsion energy = 120.455471202755 + + Numeric. integr. density = 32.000021408499 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009512D+01 + MO Center= 5.4D-02, 1.5D+00, -1.7D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985368 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.188943D-01 + MO Center= 1.1D-01, 4.6D-02, 2.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.361560 2 C s 30 0.258587 6 C s + 6 0.197142 1 C s 45 0.165924 10 C s + 10 -0.162872 2 C s 11 0.163255 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.949182D-01 + MO Center= -6.3D-01, -5.1D-01, 9.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.555963 1 C s 30 -0.310470 6 C s + 1 -0.181868 1 C s 2 0.171955 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.744210D-01 + MO Center= 3.6D-01, 4.5D-01, 1.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422042 10 C s 30 0.401195 6 C s + 13 -0.196523 2 C py 41 -0.170487 10 C s + 40 0.163739 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.164863D-01 + MO Center= 1.7D-01, 3.0D-01, 6.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.480214 2 C s 45 -0.284486 10 C s + 30 -0.235762 6 C s 43 -0.189303 10 C py + 6 -0.184375 1 C s 27 -0.161567 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.634602D-01 + MO Center= 2.6D-01, -1.9D-01, 6.6D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.178653 6 C pz 42 -0.179414 10 C px + 28 -0.157385 6 C py 34 0.156743 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.450035D-01 + MO Center= -5.7D-03, 2.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222918 10 C py 13 0.217486 2 C py + 27 0.186305 6 C px 3 -0.185339 1 C px + 45 -0.156029 10 C s 17 0.154334 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.341731D-01 + MO Center= -1.6D-01, 7.4D-04, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.207093 10 C px 29 0.181358 6 C pz + 5 0.160988 1 C pz 4 -0.154098 1 C py + 23 0.151193 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.930737D-01 + MO Center= -7.3D-01, -6.0D-01, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304947 1 C pz 9 0.243309 1 C pz + 19 -0.215271 3 H s 20 -0.203557 3 H s + 29 -0.162221 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735706D-01 + MO Center= -3.8D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.267529 1 C py 42 0.221709 10 C px + 8 0.210431 1 C py 23 -0.186904 5 H s + 24 -0.183410 5 H s 51 0.169187 12 H s + 52 0.165245 12 H s 46 0.161072 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.562066D-01 + MO Center= 5.3D-01, -3.8D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227249 6 C py 3 0.207510 1 C px + 13 -0.203322 2 C py 37 0.202062 8 H s + 36 0.191962 8 H s 32 0.182444 6 C py + 43 0.166991 10 C py 35 -0.158416 7 H s + 7 0.156656 1 C px 27 0.157233 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.235119D-01 + MO Center= 1.7D-01, 7.4D-02, 3.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.276029 2 C px 16 0.207092 2 C px + 27 -0.196066 6 C px 3 -0.182809 1 C px + 28 0.177442 6 C py 50 0.156202 11 H s + 7 -0.155005 1 C px 29 0.153985 6 C pz + 31 -0.153540 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.279184D-01 + MO Center= 9.4D-02, 6.7D-01, 9.6D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.373800 10 C pz 44 0.343074 10 C pz + 18 0.319092 2 C pz 14 0.290442 2 C pz + 29 -0.156930 6 C pz 33 -0.154230 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.015129D-02 + MO Center= -7.7D-02, 5.5D-01, 3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.647595 2 C pz 48 -0.598353 10 C pz + 20 0.445902 3 H s 14 0.373939 2 C pz + 39 0.365098 9 H s 44 -0.311563 10 C pz + 6 -0.213799 1 C s 9 0.161010 1 C pz + 37 -0.159382 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.102329D-01 + MO Center= 2.3D-01, -5.7D-01, -6.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.178072 6 C s 6 1.087913 1 C s + 39 -0.786025 9 H s 24 -0.729931 5 H s + 35 -0.711815 7 H s 20 -0.509360 3 H s + 45 0.502321 10 C s 52 -0.498097 12 H s + 37 -0.469334 8 H s 22 -0.464660 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.524247D-01 + MO Center= 3.7D-01, 1.6D-02, 7.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.914479 4 H s 37 0.911480 8 H s + 39 -0.667673 9 H s 52 0.669889 12 H s + 6 -0.611046 1 C s 32 -0.597449 6 C py + 35 -0.599679 7 H s 45 -0.556700 10 C s + 8 -0.509077 1 C py 31 -0.480117 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.673253D-01 + MO Center= -4.3D-03, 4.7D-01, 5.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.098178 11 H s 46 0.715730 10 C px + 35 0.709734 7 H s 22 0.610688 4 H s + 52 -0.608418 12 H s 7 0.580444 1 C px + 33 -0.575864 6 C pz 39 -0.567888 9 H s + 37 -0.530513 8 H s 31 0.375918 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.723375D-01 + MO Center= -1.9D-01, -1.5D-01, -1.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.886894 12 H s 24 0.861314 5 H s + 39 -0.844719 9 H s 45 -0.725469 10 C s + 22 -0.706045 4 H s 30 0.676501 6 C s + 20 -0.636301 3 H s 9 -0.558384 1 C pz + 33 -0.555955 6 C pz 7 -0.518704 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.798536D-01 + MO Center= -5.3D-01, -7.6D-01, -2.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.867875 1 C s 30 -1.109482 6 C s + 24 -1.072080 5 H s 20 -0.996239 3 H s + 39 0.596549 9 H s 37 0.530116 8 H s + 45 -0.519431 10 C s 35 0.495868 7 H s + 22 -0.446498 4 H s 50 0.420165 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.016344D-01 + MO Center= 8.0D-01, 2.8D-01, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.339882 6 C s 45 -1.317436 10 C s + 37 -1.050733 8 H s 50 0.913528 11 H s + 35 -0.849589 7 H s 52 0.735625 12 H s + 33 0.694050 6 C pz 39 0.413776 9 H s + 17 0.407310 2 C py 15 -0.378629 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.095994D-01 + MO Center= -8.8D-01, -5.9D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.281800 3 H s 9 1.120904 1 C pz + 22 -0.928102 4 H s 39 -0.674435 9 H s + 45 -0.602600 10 C s 24 -0.576850 5 H s + 15 0.534470 2 C s 35 0.534632 7 H s + 33 -0.516888 6 C pz 30 -0.403878 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.342452D-01 + MO Center= -7.3D-02, 1.8D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.968391 11 H s 32 0.958357 6 C py + 35 0.924897 7 H s 24 -0.877827 5 H s + 22 0.840513 4 H s 8 -0.739977 1 C py + 37 -0.722875 8 H s 46 -0.678232 10 C px + 52 0.588068 12 H s 30 0.581994 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.575475D-01 + MO Center= -1.9D-01, -3.5D-01, 6.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.763195 2 C s 6 -1.175846 1 C s + 31 1.109012 6 C px 30 -0.958475 6 C s + 7 -0.915639 1 C px 8 -0.728743 1 C py + 17 -0.687912 2 C py 45 -0.676043 10 C s + 37 -0.511265 8 H s 47 0.406748 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.373569D-01 + MO Center= 1.9D-01, 3.0D-01, -7.9D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.198115 2 C px 46 -1.443303 10 C px + 30 -1.213035 6 C s 52 1.206370 12 H s + 31 1.035496 6 C px 50 -1.029379 11 H s + 6 0.994221 1 C s 8 0.914936 1 C py + 32 -0.872297 6 C py 7 0.781923 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.053204D-01 + MO Center= 4.7D-02, 1.2D+00, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.992215 2 C py 45 -2.948010 10 C s + 47 2.658262 10 C py 15 2.303854 2 C s + 7 0.858576 1 C px 31 -0.716199 6 C px + 6 0.580554 1 C s 37 0.536663 8 H s + 48 -0.506537 10 C pz 22 0.434151 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.508879D-01 + MO Center= -5.4D-02, -5.7D-01, 4.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.702910 6 C px 8 0.601212 1 C py + 27 -0.446286 6 C px 7 -0.416431 1 C px + 3 0.413009 1 C px 21 -0.350114 4 H s + 43 0.344079 10 C py 36 -0.339198 8 H s + 15 0.326719 2 C s 4 -0.316369 1 C py + + + center of mass + -------------- + x = -0.02625036 y = 0.08662717 z = 0.12009975 + + moments of inertia (a.u.) + ------------------ + 196.905282237074 -11.754652985824 14.037263629187 + -11.754652985824 209.902562650664 7.380414871278 + 14.037263629187 7.380414871278 380.069684130820 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.074607 0.474960 0.474960 -1.024527 + 1 0 1 0 -0.203113 -0.884441 -0.884441 1.565770 + 1 0 0 1 -0.107517 -1.659973 -1.659973 3.212430 + + 2 2 0 0 -18.983104 -73.686058 -73.686058 128.389012 + 2 1 1 0 0.317993 -3.825279 -3.825279 7.968552 + 2 1 0 1 0.143042 4.419600 4.419600 -8.696158 + 2 0 2 0 -19.679171 -68.686140 -68.686140 117.693109 + 2 0 1 1 -0.628555 2.245158 2.245158 -5.118871 + 2 0 0 2 -20.918733 -16.760647 -16.760647 12.602561 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437127 -1.297630 0.299668 0.002274 -0.004378 -0.005105 + 2 C -0.047965 0.297106 0.390149 0.004797 -0.006558 -0.010202 + 3 H -2.874977 -1.961224 -1.639233 -0.004992 -0.005059 -0.004353 + 4 H -4.003247 -0.140402 0.954279 0.008033 0.002080 -0.001505 + 5 H -2.259326 -3.008255 1.465248 0.001079 -0.004501 -0.001923 + 6 C 2.309198 -1.224505 -0.070655 0.004794 -0.007013 -0.000668 + 7 H 2.347443 -3.047275 0.961452 0.003382 -0.003603 0.021190 + 8 H 4.070654 -0.207667 0.307907 0.003445 -0.001939 0.001501 + 9 H 1.715135 -0.941794 -2.054984 -0.037570 0.045064 0.014715 + 10 C 0.102131 2.775759 -0.031978 0.004564 -0.002708 -0.014713 + 11 H -1.545671 3.965451 0.048459 0.003028 -0.006668 0.004954 + 12 H 1.968045 3.602557 -0.353803 0.007166 -0.004718 -0.003891 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 4 energy= -156.330952 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 656.5 + Time prior to 1st pass: 656.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2324584942 -2.76D+02 8.61D-04 6.86D-04 657.6 + d= 0,ls=0.0,diis 2 -156.2326361853 -1.78D-04 3.34D-04 4.77D-05 657.9 + d= 0,ls=0.0,diis 3 -156.2326263539 9.83D-06 2.14D-04 1.27D-04 658.2 + d= 0,ls=0.0,diis 4 -156.2326439621 -1.76D-05 4.49D-05 5.95D-06 658.5 + d= 0,ls=0.0,diis 5 -156.2326447966 -8.34D-07 1.56D-05 3.62D-07 658.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2326448489 -5.23D-08 3.51D-06 2.05D-08 659.1 + d= 0,ls=0.0,diis 7 -156.2326448522 -3.34D-09 1.11D-06 8.40D-10 659.4 + + + Total DFT energy = -156.232644852232 + One electron energy = -446.098130073764 + Coulomb energy = 194.201210850857 + Exchange-Corr. energy = -24.524678247082 + Nuclear repulsion energy = 120.188952617757 + + Numeric. integr. density = 31.999985973695 + + Total iterative time = 2.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009133D+01 + MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985552 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.422747D-01 + MO Center= 1.3D-01, 5.0D-02, -4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449041 2 C s 30 0.189150 6 C s + 10 -0.173291 2 C s 6 0.167868 1 C s + 11 0.163641 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.028634D-01 + MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574400 1 C s 30 -0.203266 6 C s + 1 -0.188681 1 C s 2 0.178896 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.664087D-01 + MO Center= 4.3D-01, 4.2D-01, 5.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413634 10 C s 30 0.402560 6 C s + 13 -0.201306 2 C py 41 -0.162705 10 C s + 40 0.158557 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307751D-01 + MO Center= 4.9D-01, 9.7D-02, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458215 2 C s 30 -0.330787 6 C s + 45 -0.297797 10 C s 6 -0.163525 1 C s + 27 -0.159017 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.758071D-01 + MO Center= -1.2D-01, -1.4D-01, -1.8D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177639 2 C px 42 0.172182 10 C px + 15 -0.169987 2 C s 3 -0.150476 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.488376D-01 + MO Center= -5.1D-02, 1.3D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.208914 2 C py 43 -0.203381 10 C py + 27 0.191353 6 C px 45 -0.188557 10 C s + 4 0.176772 1 C py 17 0.170218 2 C py + 3 -0.159311 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.310791D-01 + MO Center= -6.1D-01, -2.1D-01, 3.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278648 1 C pz 9 0.219766 1 C pz + 42 0.156909 10 C px 19 -0.154006 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.849524D-01 + MO Center= -5.4D-01, -2.4D-03, 5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.232070 10 C py 13 0.219022 2 C py + 4 -0.196326 1 C py 21 -0.174028 4 H s + 22 -0.170026 4 H s 8 -0.155249 1 C py + 5 -0.151703 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.758683D-01 + MO Center= 5.8D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245909 10 C px 4 0.194025 1 C py + 46 0.179415 10 C px 28 -0.173566 6 C py + 51 0.155965 12 H s 8 0.154538 1 C py + 23 -0.151712 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.591899D-01 + MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.218761 1 C px 7 0.171371 1 C px + 37 0.171093 8 H s 28 0.164110 6 C py + 13 -0.159605 2 C py 12 -0.157551 2 C px + 36 0.156309 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.378614D-01 + MO Center= 1.2D-01, -7.5D-02, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234862 2 C px 39 -0.192004 9 H s + 27 -0.179082 6 C px 14 0.177672 2 C pz + 16 0.176050 2 C px 28 0.158929 6 C py + 18 0.153883 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.770746D-01 + MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.426471 10 C pz 33 -0.386154 6 C pz + 44 0.339698 10 C pz 29 -0.289721 6 C pz + 18 0.198070 2 C pz 39 0.175246 9 H s + 30 0.174103 6 C s + + Vector 17 Occ=0.000000D+00 E= 1.969911D-02 + MO Center= 3.4D-01, 3.1D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.537128 10 C pz 18 0.533853 2 C pz + 30 0.520299 6 C s 33 -0.408915 6 C pz + 45 0.306354 10 C s 14 0.303270 2 C pz + 44 -0.298845 10 C pz 39 -0.235401 9 H s + 29 -0.232819 6 C pz 20 0.229854 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.823236D-02 + MO Center= 3.4D-01, -2.0D-01, -7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.214648 9 H s 18 0.565353 2 C pz + 20 0.484631 3 H s 30 -0.486783 6 C s + 6 -0.343487 1 C s 33 0.328894 6 C pz + 15 -0.317458 2 C s 14 0.259387 2 C pz + 38 0.216889 9 H s 35 0.197729 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.282535D-01 + MO Center= -3.1D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.360483 1 C s 22 -0.847001 4 H s + 24 -0.847171 5 H s 52 -0.662617 12 H s + 37 -0.651965 8 H s 45 0.606227 10 C s + 30 0.530622 6 C s 47 0.502328 10 C py + 50 -0.487404 11 H s 31 0.472545 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.598401D-01 + MO Center= 1.6D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.090182 7 H s 32 0.819854 6 C py + 24 0.782611 5 H s 37 -0.785734 8 H s + 8 0.776893 1 C py 22 -0.716049 4 H s + 6 0.542814 1 C s 15 -0.384797 2 C s + 33 -0.377377 6 C pz 52 -0.308438 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.642145D-01 + MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.911029 4 H s 50 0.908412 11 H s + 24 -0.833355 5 H s 7 0.806184 1 C px + 52 -0.768682 12 H s 46 0.715212 10 C px + 8 -0.459780 1 C py 6 0.449721 1 C s + 16 0.369173 2 C px 30 -0.359912 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.763369D-01 + MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.672384 1 C s 20 -1.141222 3 H s + 30 -0.778345 6 C s 52 0.763227 12 H s + 37 0.717421 8 H s 45 -0.711644 10 C s + 24 -0.690023 5 H s 22 -0.532958 4 H s + 35 0.444785 7 H s 31 -0.391339 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.981703D-01 + MO Center= 7.6D-01, -5.2D-02, 1.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.709290 6 C s 45 -1.046984 10 C s + 37 -1.017792 8 H s 35 -0.943228 7 H s + 50 0.732972 11 H s 52 0.676302 12 H s + 15 -0.649126 2 C s 20 -0.565688 3 H s + 9 -0.485005 1 C pz 33 0.392951 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.057664D-01 + MO Center= -9.5D-01, 1.0D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.337415 10 C s 20 -1.206999 3 H s + 9 -1.095822 1 C pz 50 -0.833962 11 H s + 22 0.794260 4 H s 24 0.643556 5 H s + 52 -0.624093 12 H s 15 -0.546305 2 C s + 18 0.449489 2 C pz 39 0.417003 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.395965D-01 + MO Center= -3.1D-01, 1.1D-03, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.447943 2 C s 7 -0.974965 1 C px + 6 -0.934241 1 C s 50 0.898522 11 H s + 30 -0.801281 6 C s 31 0.733172 6 C px + 45 -0.734078 10 C s 46 0.666218 10 C px + 24 0.580661 5 H s 32 -0.515895 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.431347D-01 + MO Center= 1.9D-01, -8.9D-02, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283014 2 C s 37 -0.995956 8 H s + 35 0.979382 7 H s 8 -0.928607 1 C py + 22 0.790638 4 H s 32 0.788766 6 C py + 6 -0.724308 1 C s 52 0.691270 12 H s + 50 -0.663603 11 H s 31 0.602418 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.431350D-01 + MO Center= 3.1D-01, 1.8D-01, 6.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.291025 2 C px 46 -1.343098 10 C px + 30 -1.333199 6 C s 32 -1.174655 6 C py + 15 1.046945 2 C s 31 1.034827 6 C px + 52 1.035847 12 H s 50 -0.999809 11 H s + 6 0.933303 1 C s 7 0.842623 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.954436D-01 + MO Center= 1.4D-01, 9.4D-01, -3.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.828290 2 C py 45 -2.457799 10 C s + 47 2.362374 10 C py 15 1.607998 2 C s + 31 -1.126468 6 C px 37 0.728556 8 H s + 7 0.711555 1 C px 30 0.653256 6 C s + 52 -0.472681 12 H s 48 -0.461081 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.453269D-01 + MO Center= -1.7D-01, -4.2D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.514593 1 C py 7 0.479516 1 C px + 31 -0.461458 6 C px 47 0.433064 10 C py + 3 -0.424465 1 C px 43 -0.411199 10 C py + 27 0.395082 6 C px 21 0.367737 4 H s + 32 -0.316771 6 C py 4 0.300962 1 C py + + + center of mass + -------------- + x = -0.00853772 y = 0.06499227 z = 0.09911383 + + moments of inertia (a.u.) + ------------------ + 196.728111247814 -10.633374664869 7.111234953817 + -10.633374664869 212.644726856617 18.591232203680 + 7.111234953817 18.591232203680 382.356791921425 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.255797 0.277910 0.277910 -0.811617 + 1 0 1 0 -0.230205 -0.776457 -0.776457 1.322709 + 1 0 0 1 -0.038994 -1.399904 -1.399904 2.760815 + + 2 2 0 0 -19.299198 -74.240486 -74.240486 129.181774 + 2 1 1 0 0.749000 -3.641069 -3.641069 8.031137 + 2 1 0 1 0.205365 2.319017 2.319017 -4.432669 + 2 0 2 0 -20.407682 -68.736256 -68.736256 117.064830 + 2 0 1 1 -0.686400 5.586386 5.586386 -11.859171 + 2 0 0 2 -21.110414 -16.897196 -16.897196 12.683978 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437920 -1.304242 0.293280 0.001559 -0.003913 -0.003486 + 2 C 0.021840 0.215962 0.265368 0.012570 -0.020269 -0.008723 + 3 H -2.990321 -1.924926 -1.616501 -0.003506 -0.002394 -0.003079 + 4 H -3.935664 -0.100311 1.033496 0.004103 0.001108 -0.001376 + 5 H -2.260991 -3.006468 1.462080 -0.000283 -0.003067 -0.001246 + 6 C 2.372321 -1.281837 0.117294 0.004835 -0.005852 0.023735 + 7 H 2.389192 -3.128814 1.101466 0.003914 -0.005877 0.022617 + 8 H 4.117198 -0.205088 0.301944 0.002770 0.000419 -0.000853 + 9 H 1.121683 -0.179853 -2.037969 -0.043656 0.056801 -0.009833 + 10 C 0.100759 2.758250 -0.209936 0.006509 -0.006257 -0.026043 + 11 H -1.550412 3.898549 0.063452 0.006093 -0.006302 0.008524 + 12 H 1.955700 3.640821 -0.343193 0.005092 -0.004396 -0.000238 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 5 energy= -156.232645 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 660.1 + Time prior to 1st pass: 660.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2301001163 -2.76D+02 8.57D-04 6.85D-04 661.1 + d= 0,ls=0.0,diis 2 -156.2302743110 -1.74D-04 2.53D-04 3.09D-05 661.3 + d= 0,ls=0.0,diis 3 -156.2302697067 4.60D-06 1.67D-04 7.29D-05 661.6 + d= 0,ls=0.0,diis 4 -156.2302793975 -9.69D-06 4.37D-05 5.09D-06 661.9 + d= 0,ls=0.0,diis 5 -156.2302801168 -7.19D-07 1.35D-05 3.35D-07 662.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2302801639 -4.71D-08 3.04D-06 1.58D-08 662.5 + d= 0,ls=0.0,diis 7 -156.2302801663 -2.44D-09 8.95D-07 7.01D-10 662.8 + + + Total DFT energy = -156.230280166340 + One electron energy = -446.050493592626 + Coulomb energy = 194.175093464637 + Exchange-Corr. energy = -24.524316109909 + Nuclear repulsion energy = 120.169436071558 + + Numeric. integr. density = 31.999977628512 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009167D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985557 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.429145D-01 + MO Center= 1.1D-01, 9.2D-02, -5.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451897 2 C s 45 0.186464 10 C s + 10 -0.173623 2 C s 6 0.167552 1 C s + 11 0.163780 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.031512D-01 + MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574484 1 C s 45 -0.201167 10 C s + 1 -0.188799 1 C s 2 0.179044 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661327D-01 + MO Center= 5.6D-01, 1.9D-01, 8.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413159 6 C s 45 -0.401687 10 C s + 13 -0.175321 2 C py 26 0.162468 6 C s + 25 -0.158407 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.313722D-01 + MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457105 2 C s 45 -0.332364 10 C s + 30 -0.299749 6 C s 43 -0.183980 10 C py + 6 -0.162316 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.760926D-01 + MO Center= -2.0D-01, -2.4D-02, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.188134 1 C px 15 0.172284 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.489906D-01 + MO Center= 5.7D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221018 1 C py 27 0.199036 6 C px + 30 0.188407 6 C s 42 -0.167351 10 C px + 8 0.156504 1 C py 12 -0.151550 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.313021D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.258063 1 C pz 9 0.204560 1 C pz + 28 0.180532 6 C py 19 -0.154894 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.844359D-01 + MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.196263 1 C pz 23 0.174717 5 H s + 28 -0.174887 6 C py 27 0.172580 6 C px + 24 0.171116 5 H s 9 0.159567 1 C pz + 12 -0.159910 2 C px 43 -0.157500 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.760288D-01 + MO Center= 1.3D-01, 5.7D-02, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.225696 10 C px 28 -0.204376 6 C py + 4 0.193192 1 C py 46 0.168956 10 C px + 8 0.153427 1 C py 32 -0.152856 6 C py + 36 -0.152891 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.596576D-01 + MO Center= -4.2D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.229040 2 C px 3 0.222436 1 C px + 42 0.204491 10 C px 7 0.177258 1 C px + 27 0.174200 6 C px 52 0.165424 12 H s + 46 0.162032 10 C px 51 0.151294 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.390057D-01 + MO Center= -8.1D-03, 1.4D-01, -7.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.256251 2 C py 43 -0.201353 10 C py + 17 0.192147 2 C py 39 -0.191922 9 H s + 44 0.172258 10 C pz 29 0.150312 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.750290D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.418788 6 C pz 48 -0.398008 10 C pz + 29 0.326289 6 C pz 44 -0.309334 10 C pz + 18 0.212898 2 C pz 45 0.172744 10 C s + 39 0.170089 9 H s 14 0.154934 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.779145D-02 + MO Center= 4.5D-01, 1.8D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.544112 10 C s 33 -0.519461 6 C pz + 18 0.478145 2 C pz 48 -0.436269 10 C pz + 30 0.315713 6 C s 39 -0.316637 9 H s + 29 -0.293558 6 C pz 14 0.277801 2 C pz + 44 -0.247953 10 C pz 50 -0.234258 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.761236D-02 + MO Center= 8.8D-02, 1.7D-01, -7.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.198348 9 H s 18 0.619849 2 C pz + 20 0.502122 3 H s 45 -0.425045 10 C s + 6 -0.337088 1 C s 15 -0.331031 2 C s + 14 0.285304 2 C pz 48 0.278030 10 C pz + 38 0.208942 9 H s 9 0.190632 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.280179D-01 + MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.361571 1 C s 22 -0.848706 4 H s + 24 -0.851239 5 H s 37 -0.658349 8 H s + 52 -0.647614 12 H s 30 0.603354 6 C s + 45 0.539638 10 C s 47 0.534822 10 C py + 35 -0.487279 7 H s 50 -0.483821 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.602156D-01 + MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.075910 11 H s 46 0.852590 10 C px + 22 0.802112 4 H s 52 -0.786600 12 H s + 24 -0.735776 5 H s 7 0.694537 1 C px + 6 0.543931 1 C s 8 -0.470884 1 C py + 15 -0.393282 2 C s 37 -0.297998 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.640857D-01 + MO Center= -1.7D-01, -6.1D-01, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.920407 7 H s 8 0.900717 1 C py + 24 0.888095 5 H s 22 -0.834562 4 H s + 37 -0.758229 8 H s 32 0.681135 6 C py + 6 0.495749 1 C s 15 -0.355502 2 C s + 45 -0.356232 10 C s 50 0.330641 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.763438D-01 + MO Center= -3.3D-01, -1.4D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.669194 1 C s 20 -1.142406 3 H s + 37 0.779971 8 H s 45 -0.763479 10 C s + 30 -0.721003 6 C s 52 0.716286 12 H s + 22 -0.670089 4 H s 24 -0.549063 5 H s + 31 -0.440639 6 C px 50 0.434717 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.986402D-01 + MO Center= 3.6D-01, 7.4D-01, 4.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.725078 10 C s 30 -1.074096 6 C s + 52 -1.023921 12 H s 50 -0.955585 11 H s + 35 0.741112 7 H s 37 0.693909 8 H s + 15 -0.617883 2 C s 20 -0.532043 3 H s + 9 -0.486902 1 C pz 17 -0.414518 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.055290D-01 + MO Center= -4.3D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.318074 6 C s 20 -1.220840 3 H s + 9 -1.119342 1 C pz 35 -0.820040 7 H s + 24 0.803618 5 H s 22 0.641640 4 H s + 37 -0.605025 8 H s 15 -0.574699 2 C s + 39 0.431325 9 H s 18 0.418295 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.391032D-01 + MO Center= -2.2D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.501643 2 C s 6 -0.966967 1 C s + 35 0.865802 7 H s 47 0.851633 10 C py + 45 -0.802877 10 C s 8 -0.798741 1 C py + 30 -0.743036 6 C s 7 -0.648256 1 C px + 31 0.601877 6 C px 22 0.552897 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.436998D-01 + MO Center= 2.0D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171714 2 C s 46 1.024001 10 C px + 50 1.008115 11 H s 52 -1.006214 12 H s + 7 -0.851805 1 C px 24 0.781849 5 H s + 37 0.712791 8 H s 35 -0.700559 7 H s + 6 -0.663246 1 C s 32 -0.655893 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.435473D-01 + MO Center= 3.0D-01, 2.2D-01, 6.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.722028 2 C py 16 1.514252 2 C px + 47 1.469092 10 C py 32 -1.424012 6 C py + 45 -1.335159 10 C s 7 1.133264 1 C px + 15 1.082757 2 C s 37 1.021369 8 H s + 35 -0.994073 7 H s 6 0.929621 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.949926D-01 + MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.415020 6 C s 16 2.252184 2 C px + 31 2.190198 6 C px 17 -1.737664 2 C py + 15 1.544267 2 C s 32 -0.986076 6 C py + 47 -0.844282 10 C py 8 0.826304 1 C py + 46 -0.796512 10 C px 52 0.738592 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.452491D-01 + MO Center= -4.5D-01, 7.3D-02, -4.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622802 1 C py 46 -0.519150 10 C px + 4 -0.482530 1 C py 31 0.410041 6 C px + 42 0.399159 10 C px 27 -0.375581 6 C px + 23 0.370661 5 H s 9 -0.343285 1 C pz + 39 0.289802 9 H s 49 -0.267442 11 H s + + + center of mass + -------------- + x = 0.01973037 y = 0.01658748 z = 0.10658691 + + moments of inertia (a.u.) + ------------------ + 196.867409781905 -11.812984930864 -1.658806548715 + -11.812984930864 217.334838579317 33.521215232030 + -1.658806548715 33.521215232030 378.115690198358 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.328635 -0.049183 -0.049183 -0.230270 + 1 0 1 0 -0.116760 -0.226521 -0.226521 0.336282 + 1 0 0 1 -0.061200 -1.491110 -1.491110 2.921020 + + 2 2 0 0 -19.329809 -74.170159 -74.170159 129.010509 + 2 1 1 0 0.686016 -4.091859 -4.091859 8.869735 + 2 1 0 1 -0.406456 -0.441495 -0.441495 0.476535 + 2 0 2 0 -20.095218 -67.435406 -67.435406 114.775594 + 2 0 1 1 0.339620 10.314511 10.314511 -20.289401 + 2 0 0 2 -21.418255 -18.329321 -18.329321 15.240387 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430761 -1.316410 0.295137 -0.002087 0.002286 -0.004183 + 2 C 0.140268 0.009575 0.289448 -0.010032 0.019071 -0.013397 + 3 H -3.004071 -1.899853 -1.619021 -0.003225 -0.002291 -0.002846 + 4 H -3.919030 -0.075177 1.027472 -0.002435 0.000761 -0.001907 + 5 H -2.292553 -3.006060 1.464712 0.002941 0.002372 -0.001566 + 6 C 2.386442 -1.283026 0.400555 0.001344 0.002707 -0.027083 + 7 H 2.449688 -3.167496 1.146260 -0.002759 0.009206 0.006450 + 8 H 4.117485 -0.180504 0.238490 -0.000986 0.006405 -0.001865 + 9 H 0.689893 0.580102 -2.148686 0.025551 -0.063495 0.008266 + 10 C 0.128845 2.689142 -0.475878 -0.005245 0.011753 0.020163 + 11 H -1.546448 3.819007 0.042403 -0.004627 0.009830 0.019183 + 12 H 1.926005 3.670578 -0.286182 0.001560 0.001395 -0.001213 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 6 energy= -156.230280 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 663.4 + Time prior to 1st pass: 663.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3291435832 -2.77D+02 7.19D-04 7.26D-04 664.2 + d= 0,ls=0.0,diis 2 -156.3292963745 -1.53D-04 2.35D-04 5.93D-05 664.6 + d= 0,ls=0.0,diis 3 -156.3292968830 -5.08D-07 1.17D-04 6.46D-05 664.8 + d= 0,ls=0.0,diis 4 -156.3293049904 -8.11D-06 2.37D-05 1.87D-06 665.1 + d= 0,ls=0.0,diis 5 -156.3293052082 -2.18D-07 7.78D-06 2.17D-07 665.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3293052387 -3.05D-08 1.47D-06 3.00D-09 665.7 + d= 0,ls=0.0,diis 7 -156.3293052392 -4.69D-10 6.45D-07 3.19D-10 666.0 + + + Total DFT energy = -156.329305239192 + One electron energy = -446.828819278164 + Coulomb energy = 194.670273654203 + Exchange-Corr. energy = -24.591883059237 + Nuclear repulsion energy = 120.421123444006 + + Numeric. integr. density = 32.000022378670 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009510D+01 + MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985375 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.192582D-01 + MO Center= 8.5D-02, 9.5D-02, 1.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363056 2 C s 45 0.258825 10 C s + 6 0.196000 1 C s 30 0.164689 6 C s + 10 -0.162959 2 C s 11 0.163093 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.950559D-01 + MO Center= -7.9D-01, -2.4D-01, 5.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.556633 1 C s 45 -0.309376 10 C s + 1 -0.182096 1 C s 2 0.172177 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.742593D-01 + MO Center= 5.7D-01, 9.9D-02, 6.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422705 6 C s 45 -0.399588 10 C s + 26 0.170823 6 C s 25 -0.164054 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.167818D-01 + MO Center= 3.3D-01, 4.3D-02, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.479077 2 C s 30 -0.284179 6 C s + 45 -0.238604 10 C s 6 -0.183197 1 C s + 43 -0.175224 10 C py 27 -0.173611 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.639469D-01 + MO Center= -4.2D-02, 3.3D-01, -7.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.185200 10 C py 49 0.156438 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451554D-01 + MO Center= 1.8D-01, -7.8D-02, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200095 1 C py 12 -0.194176 2 C px + 42 -0.193574 10 C px 27 0.172648 6 C px + 30 0.157332 6 C s 28 -0.152844 6 C py + + Vector 11 Occ=2.000000D+00 E=-4.336147D-01 + MO Center= -9.9D-02, -1.4D-01, 3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.203647 6 C py 44 0.182356 10 C pz + 4 0.154719 1 C py 21 0.152424 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.930418D-01 + MO Center= -8.7D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.321560 1 C pz 9 0.256062 1 C pz + 19 -0.214751 3 H s 20 -0.203080 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.736215D-01 + MO Center= -1.7D-01, -2.9D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.202701 6 C px 4 -0.201466 1 C py + 3 0.196031 1 C px 21 -0.184949 4 H s + 22 -0.181220 4 H s 36 0.169030 8 H s + 37 0.164881 8 H s 8 -0.162082 1 C py + 7 0.152293 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.562985D-01 + MO Center= -6.9D-02, 6.6D-01, -3.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.263271 10 C px 12 0.239833 2 C px + 46 -0.213497 10 C px 52 -0.200962 12 H s + 3 -0.192587 1 C px 51 -0.190509 12 H s + 50 0.156560 11 H s 27 -0.155464 6 C px + 7 -0.151097 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.235078D-01 + MO Center= 1.4D-01, 1.4D-01, 2.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.301015 2 C py 17 0.218934 2 C py + 43 -0.215557 10 C py 44 0.215269 10 C pz + 48 0.176872 10 C pz 47 -0.165025 10 C py + 4 -0.158830 1 C py 35 0.155217 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.270301D-01 + MO Center= 6.1D-01, -2.2D-01, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366835 6 C pz 29 0.334748 6 C pz + 18 0.331288 2 C pz 14 0.294440 2 C pz + 44 -0.167795 10 C pz 48 -0.164662 10 C pz + + Vector 17 Occ=0.000000D+00 E= 3.028673D-02 + MO Center= 4.1D-01, -3.1D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.626109 2 C pz 33 -0.587317 6 C pz + 20 0.445120 3 H s 14 0.366320 2 C pz + 39 0.363878 9 H s 29 -0.298780 6 C pz + 6 -0.212406 1 C s 9 0.171840 1 C pz + 32 -0.165294 6 C py 52 -0.159705 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.095297D-01 + MO Center= -3.6D-01, 4.9D-01, -2.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.182399 10 C s 6 1.072557 1 C s + 39 -0.809362 9 H s 22 -0.720610 4 H s + 50 -0.710278 11 H s 20 -0.508896 3 H s + 30 0.492620 6 C s 37 -0.486855 8 H s + 52 -0.458135 12 H s 24 -0.451981 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.517606D-01 + MO Center= 2.1D-01, 2.8D-01, 2.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.930087 5 H s 52 0.901214 12 H s + 39 -0.695660 9 H s 46 -0.677303 10 C px + 37 0.666617 8 H s 6 -0.649119 1 C s + 30 -0.567588 6 C s 50 -0.551675 11 H s + 48 -0.462740 10 C pz 31 -0.444472 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.668220D-01 + MO Center= 3.7D-01, -1.2D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.081145 7 H s 50 0.753870 11 H s + 32 0.684720 6 C py 46 0.607201 10 C px + 37 -0.592130 8 H s 39 -0.575871 9 H s + 52 -0.563720 12 H s 24 0.557650 5 H s + 48 -0.522397 10 C pz 7 0.390854 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.720944D-01 + MO Center= -2.6D-01, -9.3D-02, -8.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.912620 4 H s 37 0.884165 8 H s + 39 -0.827567 9 H s 8 -0.800632 1 C py + 24 -0.723114 5 H s 45 0.689807 10 C s + 30 -0.679072 6 C s 20 -0.578141 3 H s + 47 -0.521176 10 C py 50 0.419587 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.796256D-01 + MO Center= -9.0D-01, -1.1D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.874275 1 C s 45 -1.052949 10 C s + 22 -1.044253 4 H s 20 -1.025058 3 H s + 30 -0.562536 6 C s 39 0.545339 9 H s + 52 0.518434 12 H s 50 0.499093 11 H s + 24 -0.464404 5 H s 35 0.433445 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.011774D-01 + MO Center= 6.4D-01, 5.9D-01, 1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.359321 10 C s 30 1.326752 6 C s + 52 1.049397 12 H s 35 -0.917267 7 H s + 50 0.854846 11 H s 37 -0.742871 8 H s + 48 -0.622586 10 C pz 17 0.470310 2 C py + 39 -0.386381 9 H s 15 0.364941 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.094849D-01 + MO Center= -9.5D-01, -4.9D-01, -2.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.283795 3 H s 9 1.175872 1 C pz + 24 -0.936047 5 H s 39 -0.659906 9 H s + 30 -0.598367 6 C s 22 -0.571683 4 H s + 15 0.544957 2 C s 50 0.533100 11 H s + 48 -0.474142 10 C pz 45 -0.427831 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.341157D-01 + MO Center= -6.2D-02, -4.2D-04, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.970500 7 H s 50 -0.921592 11 H s + 22 0.882661 4 H s 24 -0.825374 5 H s + 46 -0.819878 10 C px 8 -0.775452 1 C py + 52 0.710940 12 H s 32 0.590445 6 C py + 45 -0.591673 10 C s 37 -0.582533 8 H s + + Vector 26 Occ=0.000000D+00 E= 2.568965D-01 + MO Center= -4.2D-01, 4.2D-02, 1.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.747288 2 C s 6 -1.171475 1 C s + 7 -1.085063 1 C px 47 0.988059 10 C py + 45 -0.942516 10 C s 16 -0.678831 2 C px + 30 -0.664330 6 C s 52 -0.525598 12 H s + 46 0.490713 10 C px 8 -0.429915 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.371948D-01 + MO Center= 3.5D-01, 3.7D-02, 3.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.803902 2 C py 32 -1.294512 6 C py + 47 1.288934 10 C py 45 -1.220911 10 C s + 37 1.204347 8 H s 16 1.181998 2 C px + 7 1.168174 1 C px 35 -1.027280 7 H s + 6 0.990435 1 C s 31 -0.583762 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.054284D-01 + MO Center= 9.9D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.937955 6 C s 16 2.706060 2 C px + 31 2.365678 6 C px 15 2.297463 2 C s + 17 -1.308350 2 C py 32 -1.311202 6 C py + 8 0.866783 1 C py 46 -0.732604 10 C px + 6 0.573683 1 C s 52 0.540156 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.503079D-01 + MO Center= -5.3D-01, 2.6D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616538 1 C py 47 -0.566788 10 C py + 4 -0.490378 1 C py 46 -0.453247 10 C px + 42 0.393672 10 C px 23 0.351052 5 H s + 51 0.337810 12 H s 27 -0.335337 6 C px + 15 -0.322954 2 C s 9 -0.313121 1 C pz + + + center of mass + -------------- + x = 0.02881218 y = -0.00543108 z = 0.13428024 + + moments of inertia (a.u.) + ------------------ + 195.349955014111 -13.954559781737 -7.188075035894 + -13.954559781737 222.918266112251 43.390478179868 + -7.188075035894 43.390478179868 369.215939365186 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.199764 -0.045249 -0.045249 -0.109266 + 1 0 1 0 0.012659 -0.045878 -0.045878 0.104415 + 1 0 0 1 -0.135706 -1.794496 -1.794496 3.453286 + + 2 2 0 0 -19.099591 -73.735180 -73.735180 128.370768 + 2 1 1 0 0.329940 -4.829451 -4.829451 9.988842 + 2 1 0 1 -0.301271 -2.038223 -2.038223 3.775174 + 2 0 2 0 -19.326362 -65.257718 -65.257718 111.189075 + 2 0 1 1 0.116245 13.343472 13.343472 -26.570698 + 2 0 0 2 -21.168540 -20.198799 -20.198799 19.229057 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.424647 -1.317093 0.302145 -0.002219 0.002866 -0.006292 + 2 C 0.160517 -0.064528 0.441560 -0.002170 0.006327 -0.013784 + 3 H -2.972842 -1.790408 -1.663376 -0.006371 -0.002650 -0.004395 + 4 H -3.920310 -0.072836 1.029262 -0.002974 0.002373 -0.003086 + 5 H -2.351017 -3.060254 1.387227 0.005932 0.005280 -0.001978 + 6 C 2.380455 -1.250303 0.578879 0.002294 0.002031 -0.015893 + 7 H 2.510436 -3.200124 1.149789 -0.004309 0.006332 0.003363 + 8 H 4.098033 -0.158493 0.221474 0.000449 0.007341 -0.005659 + 9 H 0.359552 1.449029 -2.412887 0.016664 -0.052586 0.028382 + 10 C 0.173511 2.563100 -0.642631 -0.003711 0.009238 -0.000699 + 11 H -1.476009 3.714772 -0.063558 -0.003686 0.009072 0.019416 + 12 H 1.903876 3.635672 -0.274360 0.000100 0.004377 0.000623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 7 energy= -156.329305 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 666.7 + Time prior to 1st pass: 666.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.924D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3640897172 -2.76D+02 5.17D-04 4.50D-04 667.3 + d= 0,ls=0.0,diis 2 -156.3641936189 -1.04D-04 9.15D-05 5.20D-06 667.6 + d= 0,ls=0.0,diis 3 -156.3641946476 -1.03D-06 3.40D-05 3.24D-06 667.9 + d= 0,ls=0.0,diis 4 -156.3641950751 -4.27D-07 4.57D-06 6.84D-08 668.2 + d= 0,ls=0.0,diis 5 -156.3641950848 -9.73D-09 1.70D-06 5.31D-09 668.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3641950853 -5.35D-10 7.86D-07 1.69D-09 668.8 + d= 0,ls=0.0,diis 7 -156.3641950855 -2.05D-10 5.55D-07 2.13D-10 669.1 + + + Total DFT energy = -156.364195085523 + One electron energy = -445.685863772793 + Coulomb energy = 194.114403916248 + Exchange-Corr. energy = -24.594023603486 + Nuclear repulsion energy = 119.801288374508 + + Numeric. integr. density = 31.999984657662 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009992D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985131 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.074759D-01 + MO Center= 6.0D-02, 4.9D-02, 3.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338416 2 C s 45 0.250860 10 C s + 6 0.223778 1 C s 30 0.189005 6 C s + 11 0.169117 2 C s 10 -0.162037 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.908545D-01 + MO Center= -7.4D-01, -1.1D-01, 1.9D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535045 1 C s 45 -0.355171 10 C s + 1 -0.175552 1 C s 2 0.166298 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770859D-01 + MO Center= 4.9D-01, 1.5D-01, 2.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.411118 6 C s 45 -0.403275 10 C s + 26 0.168415 6 C s 25 -0.160723 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.171412D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476112 2 C s 30 -0.286180 6 C s + 45 -0.198999 10 C s 6 -0.185694 1 C s + 27 -0.183543 6 C px 43 -0.155990 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.524465D-01 + MO Center= 3.6D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.252682 6 C py 34 -0.165390 7 H s + 3 -0.163449 1 C px 32 0.159520 6 C py + 42 0.150276 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.435396D-01 + MO Center= 6.4D-02, -2.9D-02, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209079 1 C py 27 0.201068 6 C px + 42 -0.161592 10 C px 12 -0.160168 2 C px + 23 -0.154637 5 H s 43 -0.152178 10 C py + 8 0.151258 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.344198D-01 + MO Center= -4.8D-01, 4.1D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.249813 10 C pz 5 0.180378 1 C pz + 48 0.179320 10 C pz 38 -0.177417 9 H s + 39 -0.159411 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.858875D-01 + MO Center= -9.2D-01, 6.4D-02, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306622 1 C pz 9 0.245180 1 C pz + 19 -0.205969 3 H s 44 -0.200861 10 C pz + 20 -0.193907 3 H s 48 -0.160022 10 C pz + 38 0.152748 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719114D-01 + MO Center= -3.3D-01, -3.9D-01, 2.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221492 1 C py 27 -0.203351 6 C px + 3 -0.189090 1 C px 8 0.178931 1 C py + 23 -0.176030 5 H s 21 0.166165 4 H s + 22 0.163222 4 H s 24 -0.162937 5 H s + 36 -0.153596 8 H s 37 -0.152041 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.617471D-01 + MO Center= 9.6D-02, 7.3D-01, -9.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.278102 10 C px 12 -0.236060 2 C px + 46 0.229609 10 C px 51 0.184479 12 H s + 52 0.183482 12 H s 3 0.171049 1 C px + 27 0.161733 6 C px 50 -0.160094 11 H s + 49 -0.151980 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.310915D-01 + MO Center= 1.9D-01, -5.8D-02, 8.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.276366 2 C py 43 -0.238158 10 C py + 17 0.189489 2 C py 47 -0.183848 10 C py + 4 -0.172110 1 C py 28 -0.167867 6 C py + 35 0.163544 7 H s 3 -0.159837 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.385327D-01 + MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366388 6 C pz 29 0.338798 6 C pz + 18 0.314228 2 C pz 14 0.298054 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.258873D-02 + MO Center= 4.5D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606799 6 C pz 18 0.579562 2 C pz + 20 0.392950 3 H s 14 0.357559 2 C pz + 39 0.346066 9 H s 29 -0.318276 6 C pz + 17 0.181152 2 C py 32 -0.169134 6 C py + 6 -0.154961 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172077D-01 + MO Center= -3.3D-01, 2.5D-01, -9.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251698 1 C s 45 1.168667 10 C s + 22 -0.718739 4 H s 50 -0.650494 11 H s + 52 -0.635665 12 H s 24 -0.626544 5 H s + 30 0.613468 6 C s 39 -0.609767 9 H s + 20 -0.582100 3 H s 37 -0.570750 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584504D-01 + MO Center= 1.8D-03, 5.0D-01, -3.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.915230 12 H s 46 -0.811374 10 C px + 37 0.704935 8 H s 50 -0.699268 11 H s + 22 -0.678938 4 H s 24 0.660966 5 H s + 39 -0.591625 9 H s 30 -0.513453 6 C s + 7 -0.501445 1 C px 8 0.465403 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.687264D-01 + MO Center= 3.4D-01, -6.5D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.144581 7 H s 32 0.774849 6 C py + 24 0.740884 5 H s 37 -0.738785 8 H s + 8 0.665732 1 C py 50 0.438511 11 H s + 22 -0.421594 4 H s 6 0.385374 1 C s + 52 -0.350471 12 H s 17 0.321082 2 C py + + Vector 21 Occ=0.000000D+00 E= 1.804354D-01 + MO Center= 2.1D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.087232 6 C s 37 -0.847644 8 H s + 20 0.807254 3 H s 6 -0.737105 1 C s + 24 0.711092 5 H s 39 0.672411 9 H s + 50 -0.641100 11 H s 35 -0.577404 7 H s + 8 0.553986 1 C py 22 -0.479972 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.834325D-01 + MO Center= -7.2D-01, 3.8D-01, -3.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.675400 1 C s 45 -1.633323 10 C s + 39 1.076384 9 H s 22 -0.854133 4 H s + 20 -0.731532 3 H s 52 0.693490 12 H s + 24 -0.682293 5 H s 50 0.518733 11 H s + 48 0.411916 10 C pz 7 -0.269743 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.025321D-01 + MO Center= -1.9D-01, -3.1D-01, 1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.309324 6 C s 20 -0.903442 3 H s + 9 -0.887993 1 C pz 35 -0.838539 7 H s + 22 0.773605 4 H s 45 -0.732223 10 C s + 37 -0.648147 8 H s 52 0.557772 12 H s + 24 0.510579 5 H s 50 0.497660 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.077170D-01 + MO Center= -6.6D-01, 6.9D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.091188 11 H s 39 1.011559 9 H s + 20 -0.913052 3 H s 48 0.910762 10 C pz + 9 -0.781473 1 C pz 22 0.624698 4 H s + 45 0.592696 10 C s 52 -0.529499 12 H s + 47 0.452167 10 C py 24 0.380463 5 H s + + Vector 25 Occ=0.000000D+00 E= 2.326536D-01 + MO Center= 6.4D-02, 5.8D-02, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.958586 5 H s 52 -0.963189 12 H s + 46 0.848294 10 C px 35 -0.833160 7 H s + 8 0.794899 1 C py 22 -0.759835 4 H s + 50 0.720975 11 H s 15 -0.649831 2 C s + 37 0.646992 8 H s 45 0.583333 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.564889D-01 + MO Center= -3.5D-01, 8.3D-02, -5.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.806671 2 C s 6 -1.127859 1 C s + 7 -1.055204 1 C px 45 -1.018029 10 C s + 47 0.994269 10 C py 30 -0.741612 6 C s + 16 -0.636484 2 C px 46 0.448677 10 C px + 52 -0.450304 12 H s 8 -0.445809 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.438746D-01 + MO Center= 2.8D-01, 3.4D-02, 3.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.857548 2 C py 32 -1.300758 6 C py + 47 1.264254 10 C py 16 1.234569 2 C px + 7 1.223638 1 C px 37 1.178372 8 H s + 45 -1.169343 10 C s 35 -1.039120 7 H s + 6 1.022658 1 C s 31 -0.587186 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.194723D-01 + MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.929404 6 C s 16 2.720942 2 C px + 31 2.443648 6 C px 15 2.277029 2 C s + 17 -1.360743 2 C py 32 -1.316683 6 C py + 8 0.907721 1 C py 46 -0.768974 10 C px + 52 0.587399 12 H s 6 0.552953 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.528191D-01 + MO Center= -4.4D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579370 1 C py 46 -0.496516 10 C px + 4 -0.465434 1 C py 42 0.403351 10 C px + 47 -0.395638 10 C py 27 -0.380963 6 C px + 23 0.371207 5 H s 51 0.335409 12 H s + 31 0.292267 6 C px 7 -0.290048 1 C px + + + center of mass + -------------- + x = 0.01529104 y = 0.01070897 z = 0.09813900 + + moments of inertia (a.u.) + ------------------ + 201.452411905523 -13.785410984130 -9.638863528782 + -13.785410984130 225.738041474096 50.121072669665 + -9.638863528782 50.121072669665 370.072296112443 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172607 0.249719 0.249719 -0.672044 + 1 0 1 0 0.039650 -0.402263 -0.402263 0.844177 + 1 0 0 1 -0.164841 -1.191646 -1.191646 2.218451 + + 2 2 0 0 -19.037095 -73.333511 -73.333511 127.629928 + 2 1 1 0 0.232296 -4.734081 -4.734081 9.700458 + 2 1 0 1 -0.165242 -2.728858 -2.728858 5.292473 + 2 0 2 0 -19.172854 -66.243622 -66.243622 113.314391 + 2 0 1 1 -0.289342 15.505271 15.505271 -31.299884 + 2 0 0 2 -20.880702 -21.413424 -21.413424 21.946145 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.416628 -1.331697 0.303377 -0.001705 0.001467 -0.002394 + 2 C 0.159699 -0.056963 0.346518 -0.000674 0.002232 0.004502 + 3 H -3.057047 -1.621228 -1.667717 -0.004194 -0.001242 -0.003787 + 4 H -3.867089 -0.153714 1.212352 -0.002649 0.002057 -0.002153 + 5 H -2.321506 -3.174660 1.223464 0.002826 0.001852 -0.001401 + 6 C 2.373126 -1.221029 0.640557 0.001058 0.002340 -0.003835 + 7 H 2.510009 -3.200498 1.149873 -0.002314 0.000644 -0.000354 + 8 H 4.102377 -0.162786 0.255235 0.000405 0.005719 -0.005743 + 9 H -0.104347 2.094386 -2.745278 0.004776 -0.018673 0.006405 + 10 C 0.141579 2.567625 -0.741806 0.001154 0.000256 0.004351 + 11 H -1.408078 3.731982 -0.013609 0.000848 0.000909 0.004235 + 12 H 1.926976 3.583080 -0.487746 0.000468 0.002439 0.000175 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- +string: finished bead 8 energy= -156.364195 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 669.8 + Time prior to 1st pass: 669.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.23 12231751 + Stack Space remaining (MW): 13.10 13101095 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713184612 -2.76D+02 3.78D-04 2.61D-04 670.3 + d= 0,ls=0.0,diis 2 -156.3713864668 -6.80D-05 6.79D-05 3.38D-06 670.6 + d= 0,ls=0.0,diis 3 -156.3713870730 -6.06D-07 3.18D-05 2.85D-06 670.9 + d= 0,ls=0.0,diis 4 -156.3713874264 -3.53D-07 9.27D-06 2.45D-07 671.2 + d= 0,ls=0.0,diis 5 -156.3713874551 -2.86D-08 3.09D-06 4.51D-08 671.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3713874613 -6.23D-09 4.19D-07 1.68D-10 671.7 + d= 0,ls=0.0,diis 7 -156.3713874613 -3.30D-11 1.26D-07 1.35D-11 672.0 + + + Total DFT energy = -156.371387461347 + One electron energy = -444.839106487494 + Coulomb energy = 193.685291261128 + Exchange-Corr. energy = -24.587384946721 + Nuclear repulsion energy = 119.369812711741 + + Numeric. integr. density = 31.999982419263 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010144D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985103 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.039698D-01 + MO Center= 5.0D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333308 2 C s 45 0.243802 10 C s + 6 0.233706 1 C s 30 0.197443 6 C s + 11 0.171227 2 C s 10 -0.162076 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.898787D-01 + MO Center= -6.7D-01, 6.8D-02, -7.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507149 1 C s 45 -0.406854 10 C s + 1 -0.166283 1 C s 2 0.157405 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783289D-01 + MO Center= 4.2D-01, 3.4D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414057 6 C s 45 -0.360794 10 C s + 6 -0.212679 1 C s 26 0.171131 6 C s + 25 -0.162581 6 C s 12 0.157387 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.187872D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468581 2 C s 30 -0.284211 6 C s + 45 -0.190893 10 C s 6 -0.185442 1 C s + 27 -0.183941 6 C px 43 -0.154483 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520395D-01 + MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.248962 6 C py 3 -0.173577 1 C px + 32 0.159363 6 C py 34 -0.159944 7 H s + 13 0.153656 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.431065D-01 + MO Center= 8.0D-02, -6.3D-02, 7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217131 1 C py 27 0.204456 6 C px + 12 -0.178124 2 C px 42 -0.171771 10 C px + 8 0.156424 1 C py 23 -0.155020 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.311113D-01 + MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.242653 10 C pz 5 0.219316 1 C pz + 48 0.178145 10 C pz 9 0.161079 1 C pz + 38 -0.156443 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.842568D-01 + MO Center= -8.8D-01, 3.2D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.282334 1 C pz 44 -0.242934 10 C pz + 9 0.226078 1 C pz 48 -0.194252 10 C pz + 19 -0.181543 3 H s 20 -0.167632 3 H s + 38 0.165294 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702164D-01 + MO Center= -2.9D-01, -3.5D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229852 1 C py 23 -0.192514 5 H s + 8 0.184910 1 C py 24 -0.181267 5 H s + 42 0.173857 10 C px 27 -0.171686 6 C px + 3 -0.158442 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.637888D-01 + MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.259243 10 C px 12 0.240295 2 C px + 46 -0.216380 10 C px 3 -0.181934 1 C px + 27 -0.181845 6 C px 51 -0.162118 12 H s + 52 -0.157378 12 H s 16 0.151217 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.335821D-01 + MO Center= 2.1D-01, -9.4D-02, 7.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.258937 2 C py 43 -0.242464 10 C py + 47 -0.187953 10 C py 3 -0.183621 1 C px + 17 0.177725 2 C py 4 -0.166978 1 C py + 28 -0.162175 6 C py 35 0.157830 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.410487D-01 + MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.364629 6 C pz 29 0.336575 6 C pz + 18 0.302588 2 C pz 14 0.294534 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.509471D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611413 6 C pz 18 0.580632 2 C pz + 14 0.356566 2 C pz 20 0.328833 3 H s + 29 -0.325304 6 C pz 39 0.308213 9 H s + 22 -0.207487 4 H s 17 0.196138 2 C py + 50 -0.190537 11 H s 32 -0.185737 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.184417D-01 + MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252130 1 C s 45 1.197752 10 C s + 52 -0.676938 12 H s 22 -0.665650 4 H s + 24 -0.662907 5 H s 30 0.653009 6 C s + 50 -0.631489 11 H s 20 -0.611777 3 H s + 39 -0.603188 9 H s 37 -0.557503 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.574703D-01 + MO Center= -1.7D-01, 4.1D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.865131 12 H s 46 0.824816 10 C px + 22 0.687733 4 H s 24 -0.688022 5 H s + 50 0.687914 11 H s 39 0.627547 9 H s + 37 -0.610004 8 H s 20 0.541989 3 H s + 8 -0.520010 1 C py 7 0.495692 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.669379D-01 + MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.057049 7 H s 37 -0.856096 8 H s + 32 0.747056 6 C py 24 0.671101 5 H s + 8 0.637960 1 C py 6 0.485265 1 C s + 45 -0.460869 10 C s 22 -0.423046 4 H s + 52 -0.390696 12 H s 50 0.388672 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.831810D-01 + MO Center= -7.6D-01, 2.4D-01, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.720046 1 C s 45 -1.576295 10 C s + 24 -0.874682 5 H s 39 0.845737 9 H s + 20 -0.818251 3 H s 50 0.712061 11 H s + 22 -0.695135 4 H s 52 0.688211 12 H s + 47 -0.285163 10 C py 7 -0.256501 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.880144D-01 + MO Center= 3.0D-01, -4.6D-02, -1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.296417 6 C s 37 -0.832351 8 H s + 39 0.809099 9 H s 35 -0.777469 7 H s + 45 -0.758846 10 C s 48 0.576317 10 C pz + 20 0.572973 3 H s 52 0.571130 12 H s + 22 -0.546167 4 H s 24 0.538473 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.999068D-01 + MO Center= -3.5D-01, -2.1D-01, 1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.202722 6 C s 9 -0.913246 1 C pz + 20 -0.889863 3 H s 22 0.875587 4 H s + 35 -0.761262 7 H s 37 -0.598906 8 H s + 45 -0.599304 10 C s 50 0.586210 11 H s + 48 -0.541255 10 C pz 52 0.476271 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.051627D-01 + MO Center= -8.1D-01, 7.5D-01, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.118013 11 H s 39 1.044019 9 H s + 48 0.952312 10 C pz 20 -0.892181 3 H s + 22 0.800595 4 H s 9 -0.764749 1 C pz + 47 0.412825 10 C py 45 0.319709 10 C s + 30 -0.296749 6 C s 52 -0.287100 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.343484D-01 + MO Center= 1.6D-01, 3.6D-02, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046580 12 H s 24 1.010638 5 H s + 46 0.868537 10 C px 35 -0.762272 7 H s + 8 0.745967 1 C py 37 0.713089 8 H s + 22 -0.616810 4 H s 50 0.559550 11 H s + 32 -0.510219 6 C py 45 0.506109 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.512373D-01 + MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.823087 2 C s 6 -1.112383 1 C s + 45 -1.031129 10 C s 7 -0.991975 1 C px + 47 0.995746 10 C py 30 -0.729915 6 C s + 16 -0.631969 2 C px 8 -0.518782 1 C py + 46 0.337284 10 C px 31 0.302546 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.445400D-01 + MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.905835 2 C py 32 -1.279587 6 C py + 7 1.268442 1 C px 47 1.243965 10 C py + 16 1.221926 2 C px 37 1.143101 8 H s + 45 -1.144432 10 C s 6 1.074337 1 C s + 35 -1.075610 7 H s 31 -0.655886 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.305685D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.888267 6 C s 16 2.681115 2 C px + 31 2.478318 6 C px 15 2.299050 2 C s + 17 -1.383020 2 C py 32 -1.310488 6 C py + 8 0.914893 1 C py 46 -0.791925 10 C px + 52 0.628394 12 H s 18 0.623737 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.507774D-01 + MO Center= -4.6D-01, 2.1D-01, -9.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616369 1 C py 46 -0.573295 10 C px + 4 -0.484733 1 C py 42 0.442394 10 C px + 23 0.371793 5 H s 51 0.348851 12 H s + 27 -0.339332 6 C px 47 -0.332800 10 C py + 43 0.271364 10 C py 15 -0.259925 2 C s + + + center of mass + -------------- + x = 0.01734319 y = 0.01184500 z = 0.04218150 + + moments of inertia (a.u.) + ------------------ + 207.974290042501 -12.967301228727 -11.333057100513 + -12.967301228727 225.301252710556 54.226485128435 + -11.333057100513 54.226485128435 372.259455887505 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172024 0.246405 0.246405 -0.664834 + 1 0 1 0 0.062192 -0.456257 -0.456257 0.974705 + 1 0 0 1 -0.111130 -0.401411 -0.401411 0.691692 + + 2 2 0 0 -19.017505 -72.605533 -72.605533 126.193561 + 2 1 1 0 0.182288 -4.476007 -4.476007 9.134303 + 2 1 0 1 -0.011639 -3.284709 -3.284709 6.557779 + 2 0 2 0 -19.124994 -67.779403 -67.779403 116.433812 + 2 0 1 1 -0.464983 16.818570 16.818570 -34.102122 + 2 0 0 2 -20.777284 -21.988059 -21.988059 23.198834 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385122 -1.363127 0.278049 -0.001200 0.000599 -0.000654 + 2 C 0.177101 -0.067573 0.190158 -0.000071 0.000915 0.003589 + 3 H -3.176886 -1.517042 -1.644346 -0.001955 -0.000493 -0.001972 + 4 H -3.745064 -0.260513 1.397189 -0.001817 0.001222 -0.000638 + 5 H -2.231301 -3.266746 1.067361 0.000957 0.000177 -0.000755 + 6 C 2.372293 -1.220505 0.641806 0.000972 0.000930 -0.000483 + 7 H 2.471854 -3.188092 1.215249 -0.001148 -0.000585 -0.000752 + 8 H 4.139793 -0.204407 0.358525 0.000503 0.003282 -0.003108 + 9 H -0.462707 2.435210 -2.819772 0.000784 -0.007083 0.000697 + 10 C 0.111611 2.597741 -0.829871 0.001348 -0.000925 0.002694 + 11 H -1.276276 3.770722 0.167736 0.000479 0.000337 0.000834 + 12 H 1.960460 3.526354 -0.731103 0.001148 0.001622 0.000549 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- +string: finished bead 9 energy= -156.371387 + string: sum0,sum0_old= 2.7403201352770849E-002 2.8227213777698289E-002 1 T 0.10000000000000001 8 +@zts 10 0.016284 0.271587 -156.3732432 -156.2302802 -156.3732427 -156.2302802 -156.3340943 + string: Path Energy # 10 + string: 1 -156.37324321769617 + string: 2 -156.37140634245708 + string: 3 -156.36428630952290 + string: 4 -156.33095162314697 + string: 5 -156.23264485223240 + string: 6 -156.23028016634015 + string: 7 -156.32930523919185 + string: 8 -156.36419508552336 + string: 9 -156.37138746134661 + string: 10 -156.37324274697954 +@zts The string calculation failed to converge + +@zts Bead number 1 Potential Energy = -156.373243217696 + 12 + geometry + C -1.30028093 -0.63475115 0.11691088 + C 0.00517423 0.12934337 0.00190195 + H -1.45489760 -1.26555305 -0.76883270 + H -2.15285300 0.04372850 0.21470126 + H -1.28003379 -1.29948974 0.99101667 + C 1.24558384 -0.73286313 -0.13689478 + H 1.34805625 -1.39992029 0.72964332 + H 2.14976688 -0.12206815 -0.21537552 + H 1.17354498 -1.36771586 -1.03027359 + C 0.05849751 1.46264069 0.02137145 + H -0.83738058 2.06780239 0.12133571 + H 0.99994910 1.99699751 -0.06195212 +@zts Bead number 2 Potential Energy = -156.371406342457 + 12 + geometry + C -1.29705986 -0.65737682 0.14191947 + C -0.00546753 0.13457474 0.07996387 + H -1.45350379 -1.19893685 -0.80491113 + H -2.15339633 0.00030146 0.30721435 + H -1.25868676 -1.41532354 0.93600551 + C 1.23061970 -0.70932720 -0.10784516 + H 1.30040167 -1.50663992 0.64147378 + H 2.14852381 -0.11431320 -0.07511554 + H 1.13736333 -1.16877454 -1.09987309 + C 0.05941970 1.46414495 0.01827160 + H -0.82726035 2.08693621 0.06241586 + H 1.02153637 1.95182164 -0.12243641 +@zts Bead number 3 Potential Energy = -156.364286309523 + 12 + geometry + C -1.29502824 -0.67675882 0.15963977 + C -0.01707418 0.14256460 0.16056746 + H -1.46809417 -1.12043602 -0.83901159 + H -2.14946519 -0.04538285 0.40442852 + H -1.23279562 -1.52032693 0.86113279 + C 1.21904421 -0.67878383 -0.07227817 + H 1.26014766 -1.58156610 0.54795553 + H 2.14787637 -0.11519694 0.05539305 + H 1.08113685 -0.91145736 -1.13316018 + C 0.05949683 1.46428607 0.01790977 + H -0.81794076 2.09851228 0.02569181 + H 1.03736744 1.91148963 -0.16659316 +@zts Bead number 4 Potential Energy = -156.330951623147 + 12 + geometry + C -1.28967206 -0.68667630 0.15857746 + C -0.02538211 0.15722167 0.20645821 + H -1.52137227 -1.03783517 -0.86744484 + H -2.11842736 -0.07429751 0.50498288 + H -1.19558394 -1.59190035 0.77537609 + C 1.22197491 -0.64798013 -0.03738889 + H 1.24221353 -1.61254854 0.50877835 + H 2.15409756 -0.10989251 0.16293752 + H 0.90761035 -0.49837615 -1.08745092 + C 0.05404515 1.46886848 -0.01692226 + H -0.81793418 2.09842632 0.02564335 + H 1.04144446 1.90639114 -0.18722463 +@zts Bead number 5 Potential Energy = -156.232644852232 + 12 + geometry + C -1.29009198 -0.69017514 0.15519720 + C 0.01155725 0.11428222 0.14042664 + H -1.58240983 -1.01862719 -0.85541571 + H -2.08266407 -0.05308232 0.54690252 + H -1.19646524 -1.59095461 0.77369948 + C 1.25537815 -0.67831910 0.06206956 + H 1.26430626 -1.65569721 0.58287100 + H 2.17872762 -0.10852781 0.15978165 + H 0.59356930 -0.09517395 -1.07844679 + C 0.05331949 1.45960325 -0.11109329 + H -0.82044276 2.06302354 0.03357738 + H 1.03491183 1.92663982 -0.18160979 +@zts Bead number 6 Potential Energy = -156.230280166340 + 12 + geometry + C -1.28630318 -0.69661418 0.15617997 + C 0.07422652 0.00506682 0.15316929 + H -1.58968620 -1.00535908 -0.85674913 + H -2.07386137 -0.03978178 0.54371460 + H -1.21316699 -1.59073861 0.77509204 + C 1.26285073 -0.67894838 0.21196436 + H 1.29631929 -1.67616684 0.60657486 + H 2.17887928 -0.09551840 0.12620349 + H 0.36507588 0.30697700 -1.13703584 + C 0.06818158 1.42303285 -0.25182370 + H -0.81834535 2.02093139 0.02243861 + H 1.01919816 1.94238655 -0.15144097 +@zts Bead number 7 Potential Energy = -156.329305239192 + 12 + geometry + C -1.28306778 -0.69697554 0.15988808 + C 0.08494178 -0.03414650 0.23366332 + H -1.57316058 -0.94744336 -0.88022059 + H -2.07453871 -0.03854294 0.54466206 + H -1.24410459 -1.61941666 0.73408919 + C 1.25968242 -0.66163208 0.30632973 + H 1.32846586 -1.69343272 0.60844234 + H 2.16858577 -0.08387063 0.11719898 + H 0.19026672 0.76679319 -1.27684508 + C 0.09181806 1.35633400 -0.34006577 + H -0.78107015 1.96577299 -0.03363325 + H 1.00748796 1.92391501 -0.14518518 +@zts Bead number 8 Potential Energy = -156.364195085523 + 12 + geometry + C -1.27882430 -0.70470378 0.16054029 + C 0.08450926 -0.03014378 0.18336969 + H -1.61771975 -0.85791674 -0.88251797 + H -2.04637530 -0.08134204 0.64154931 + H -1.22848820 -1.67995793 0.64742920 + C 1.25580419 -0.64614057 0.33896817 + H 1.32823982 -1.69363081 0.60848665 + H 2.17088441 -0.08614275 0.13506448 + H -0.05521832 1.10830138 -1.45273869 + C 0.07492047 1.35872875 -0.39254712 + H -0.74512270 1.97488003 -0.00720165 + H 1.01971168 1.89608424 -0.25810390 +@zts Bead number 9 Potential Energy = -156.371387461347 + 12 + geometry + C -1.26215251 -0.72133574 0.14713707 + C 0.09371770 -0.03575789 0.10062719 + H -1.68113579 -0.80278387 -0.87015061 + H -1.98180284 -0.13785732 0.73936060 + H -1.18075392 -1.72868751 0.56482339 + C 1.25536329 -0.64586345 0.33962927 + H 1.30804881 -1.68706586 0.64308206 + H 2.19068416 -0.10816744 0.18972337 + H -0.24485388 1.28865773 -1.49215914 + C 0.05906211 1.37466541 -0.43914870 + H -0.67537598 1.99538017 0.08876233 + H 1.03743085 1.86606611 -0.38688320 +@zts Bead number 10 Potential Energy = -156.373242746980 + 12 + geometry + C -1.24316236 -0.74104589 0.12920182 + C 0.10388215 -0.04198957 0.02170920 + H -1.74453818 -0.76419702 -0.85065792 + H -1.90298177 -0.19726713 0.82261314 + H -1.13347037 -1.77088287 0.48756508 + C 1.25238929 -0.64496056 0.34281042 + H 1.27660146 -1.67274538 0.69832153 + H 2.20976429 -0.13251316 0.26173150 + H -0.40148853 1.43183999 -1.48058214 + C 0.05000988 1.39258137 -0.47735705 + H -0.57485427 2.00781090 0.18811548 + H 1.05100081 1.83896207 -0.52640971 + + !! warning: dft string failed + + Task times cpu: 301.9s wall: 453.0s + + + NWChem Input Module + ------------------- + + + + + NWChem Minimum Energy Pathway Program (NEB) + ------------------------------------------- + + + + + Isobutene rearrangement - NEB calculations + + + EXISTING NEB CHAIN? RESTARTING + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.000180 + rms cartesian step threshold (xrms) = 0.000120 + + step size (stepsize) = 0.100000 + fixed trust radius (trust) = 0.100000 + maximum number of steps (maxiter) = 10 + number of images in path (nbeads) = 10 + number of histories (nhist) = 10 + number of atoms = 12 + NEB spring constant in a.u. (kbeads) = 1.000000 + NEB algorithm (algorithm) = 0 (Fixed Point ) + NEB movecs filename = neb-isobutene.movecs + + + neb: Calculating Initial Path Energy + neb: running bead 1 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 672.7 + Time prior to 1st pass: 672.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.906D+05 #integrals = 8.737D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732432179 -2.76D+02 9.44D-10 2.80D-15 673.4 + d= 0,ls=0.0,diis 2 -156.3732432179 2.27D-13 5.88D-11 3.85D-18 673.7 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 3 -156.3732432179 -5.12D-13 3.84D-11 1.19D-18 674.0 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 4 -156.3732432179 -1.14D-13 4.90D-11 1.73D-18 674.3 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 5 -156.3732432179 7.39D-13 7.24D-11 3.50D-18 674.6 + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3732432179 -2.27D-13 1.21D-10 9.56D-18 674.9 + d= 0,ls=0.0,diis 7 -156.3732432179 -9.66D-13 2.17D-10 3.10D-17 675.2 + + + Total DFT energy = -156.373243217885 + One electron energy = -444.503438936044 + Coulomb energy = 193.516841478542 + Exchange-Corr. energy = -24.588177070010 + Nuclear repulsion energy = 119.201531309626 + + Numeric. integr. density = 31.999996998892 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010166D+01 + MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985097 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.026552D-01 + MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333156 2 C s 6 0.239392 1 C s + 30 0.239392 6 C s 45 0.199233 10 C s + 11 0.171771 2 C s 10 -0.162039 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902402D-01 + MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461690 1 C s 30 -0.461690 6 C s + 1 -0.151367 1 C s 25 0.151367 6 C s + + Vector 7 Occ=2.000000D+00 E=-6.783677D-01 + MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.416777 10 C s 6 -0.292842 1 C s + 30 -0.292842 6 C s 13 0.195957 2 C py + 41 0.172647 10 C s 40 -0.163779 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.206228D-01 + MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464192 2 C s 45 -0.283502 10 C s + 43 -0.213976 10 C py 6 -0.185794 1 C s + 30 -0.185794 6 C s + + Vector 9 Occ=2.000000D+00 E=-4.517955D-01 + MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273640 10 C px 12 0.209001 2 C px + 28 0.176579 6 C py 46 0.176862 10 C px + 4 -0.172365 1 C py 16 0.151821 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.432458D-01 + MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.235281 2 C py 43 -0.218629 10 C py + 27 0.202522 6 C px 3 -0.194038 1 C px + 17 0.155646 2 C py 21 0.150686 4 H s + 36 0.150686 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.295957D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250872 1 C pz 29 0.250869 6 C pz + 9 0.185103 1 C pz 33 0.185100 6 C pz + 14 0.159014 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842903D-01 + MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278985 1 C pz 29 -0.278979 6 C pz + 9 0.223250 1 C pz 33 -0.223246 6 C pz + 19 -0.161640 3 H s 23 0.161464 5 H s + 34 -0.161585 7 H s 38 0.161519 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.691812D-01 + MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202273 1 C py 42 0.199672 10 C px + 28 -0.190533 6 C py 21 0.174327 4 H s + 36 -0.174327 8 H s 22 0.164857 4 H s + 37 -0.164857 8 H s 27 -0.160166 6 C px + 8 0.158920 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.646667D-01 + MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.275639 2 C py 43 -0.247626 10 C py + 28 -0.233000 6 C py 4 -0.231139 1 C py + 8 -0.188483 1 C py 32 -0.188889 6 C py + 17 0.173355 2 C py + + Vector 15 Occ=2.000000D+00 E=-3.344744D-01 + MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293033 2 C px 3 -0.242682 1 C px + 27 -0.235254 6 C px 16 0.202515 2 C px + 7 -0.192689 1 C px 31 -0.187369 6 C px + 42 -0.185381 10 C px 46 -0.157728 10 C px + 50 0.153436 11 H s 52 -0.153436 12 H s + + Vector 16 Occ=2.000000D+00 E=-2.417088D-01 + MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377689 10 C pz 44 0.348775 10 C pz + 18 0.311063 2 C pz 14 0.308992 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.568434D-02 + MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.639310 10 C pz 18 0.616699 2 C pz + 14 0.374323 2 C pz 44 -0.343146 10 C pz + 20 0.260005 3 H s 24 -0.259720 5 H s + 35 -0.259911 7 H s 39 0.259814 9 H s + + Vector 18 Occ=0.000000D+00 E= 1.199232D-01 + MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236248 1 C s 30 1.236248 6 C s + 22 -0.695971 4 H s 37 -0.695971 8 H s + 45 0.662230 10 C s 20 -0.620472 3 H s + 24 -0.620665 5 H s 35 -0.620538 7 H s + 39 -0.620599 9 H s 50 -0.526109 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.580406D-01 + MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.780346 4 H s 37 -0.780346 8 H s + 8 0.757932 1 C py 32 0.733643 6 C py + 20 0.660931 3 H s 24 0.660607 5 H s + 35 0.661368 7 H s 39 0.660170 9 H s + 47 0.471390 10 C py 50 -0.453281 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.658944D-01 + MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.956576 11 H s 52 -0.956576 12 H s + 46 0.824785 10 C px 31 0.559392 6 C px + 7 0.545516 1 C px 6 0.536494 1 C s + 30 -0.536495 6 C s 22 0.515854 4 H s + 37 -0.515853 8 H s 16 0.399230 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.829020D-01 + MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639426 1 C s 30 -1.639424 6 C s + 22 -0.812042 4 H s 37 0.812041 8 H s + 20 -0.757995 3 H s 24 -0.756754 5 H s + 35 0.757329 7 H s 39 0.757420 9 H s + 7 -0.330831 1 C px 31 -0.317385 6 C px + + Vector 22 Occ=0.000000D+00 E= 1.944976D-01 + MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.849397 10 C s 50 -1.092210 11 H s + 52 -1.092199 12 H s 6 -0.819540 1 C s + 30 -0.819544 6 C s 22 0.719054 4 H s + 37 0.719058 8 H s 17 -0.467921 2 C py + 47 0.363501 10 C py 8 -0.242852 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.976049D-01 + MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.977962 1 C pz 33 0.977911 6 C pz + 20 0.937384 3 H s 24 -0.937998 5 H s + 35 -0.937672 7 H s 39 0.937743 9 H s + 18 -0.572111 2 C pz 5 0.280203 1 C pz + 29 0.280179 6 C pz 48 0.239499 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.036237D-01 + MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.991585 3 H s 24 -0.992546 5 H s + 35 0.991875 7 H s 39 -0.992246 9 H s + 9 0.940373 1 C pz 33 -0.940375 6 C pz + 5 0.243729 1 C pz 29 -0.243726 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354605D-01 + MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.052050 4 H s 37 -1.052050 8 H s + 8 -0.881440 1 C py 32 0.858598 6 C py + 50 -0.748882 11 H s 52 0.748883 12 H s + 46 -0.634504 10 C px 20 -0.491806 3 H s + 24 -0.491218 5 H s 35 0.492258 7 H s + + Vector 26 Occ=0.000000D+00 E= 2.484713D-01 + MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837244 2 C s 6 -1.078624 1 C s + 30 -1.078624 6 C s 7 -1.022470 1 C px + 31 0.989256 6 C px 17 -0.709716 2 C py + 45 -0.702431 10 C s 32 -0.453607 6 C py + 8 -0.376060 1 C py 47 0.363865 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.447343D-01 + MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.336450 2 C px 46 -1.471682 10 C px + 6 1.121770 1 C s 30 -1.121770 6 C s + 50 -1.105533 11 H s 52 1.105533 12 H s + 32 -0.997830 6 C py 7 0.981951 1 C px + 8 0.925110 1 C py 31 0.905054 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.363893D-01 + MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.065903 2 C py 47 2.878332 10 C py + 45 -2.848945 10 C s 15 2.338572 2 C s + 31 -0.876421 6 C px 7 0.842947 1 C px + 22 0.642759 4 H s 37 0.642759 8 H s + 8 -0.451511 1 C py 50 -0.432784 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.484032D-01 + MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.561276 6 C px 7 0.528100 1 C px + 27 0.458378 6 C px 3 -0.435851 1 C px + 8 -0.435498 1 C py 32 -0.393517 6 C py + 21 0.361271 4 H s 36 0.361271 8 H s + 43 -0.347769 10 C py 4 0.298672 1 C py + + + center of mass + -------------- + x = 0.00180087 y = 0.04502249 z = 0.00066008 + + moments of inertia (a.u.) + ------------------ + 201.196423322045 0.342063825592 19.037135197264 + 0.342063825592 216.739320386373 -3.315896106285 + 19.037135197264 -3.315896106285 391.522915830328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.007890 -0.003945 -0.003945 0.000000 + 1 0 1 0 -0.197198 -0.098599 -0.098599 -0.000000 + 1 0 0 1 -0.002914 -0.001457 -0.001457 -0.000000 + + 2 2 0 0 -18.856011 -76.172992 -76.172992 133.489973 + 2 1 1 0 -0.006489 0.150941 0.150941 -0.308371 + 2 1 0 1 -0.201907 5.955286 5.955286 -12.112479 + 2 0 2 0 -19.092299 -70.214264 -70.214264 121.336229 + 2 0 1 1 0.034132 -1.021121 -1.021121 2.076375 + 2 0 0 2 -20.874039 -16.642309 -16.642309 12.410579 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.457175 -1.199506 0.220930 -0.000038 0.000049 0.000004 + 2 C 0.009778 0.244424 0.003594 -0.000000 -0.000007 -0.000001 + 3 H -2.749358 -2.391548 -1.452883 0.000013 -0.000015 0.000010 + 4 H -4.068302 0.082635 0.405727 0.000004 -0.000009 0.000001 + 5 H -2.418913 -2.455680 1.872750 0.000013 -0.000018 -0.000016 + 6 C 2.353812 -1.384911 -0.258694 0.000042 0.000046 -0.000001 + 7 H 2.547457 -2.645466 1.378826 -0.000015 -0.000015 -0.000011 + 8 H 4.062470 -0.230675 -0.407001 -0.000004 -0.000008 -0.000000 + 9 H 2.217678 -2.584608 -1.946935 -0.000013 -0.000016 0.000014 + 10 C 0.110544 2.763990 0.040386 -0.000000 0.000001 -0.000001 + 11 H -1.582420 3.907580 0.229291 -0.000011 -0.000004 0.000001 + 12 H 1.889630 3.773778 -0.117073 0.000011 -0.000005 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + neb: finished bead 1 + neb: final energy -156.37324321788495 + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 675.8 + Time prior to 1st pass: 675.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.760D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3714063418 -2.76D+02 8.28D-08 1.01D-11 676.7 + d= 0,ls=0.0,diis 2 -156.3714063418 2.27D-13 4.52D-08 1.36D-11 677.0 + d= 0,ls=0.0,diis 3 -156.3714063418 -1.93D-12 5.14D-09 1.28D-13 677.3 + d= 0,ls=0.0,diis 4 -156.3714063418 1.19D-12 1.11D-09 2.32D-15 677.6 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 5 -156.3714063418 -7.96D-13 1.74D-10 5.56D-17 677.9 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3714063418 -5.68D-14 1.38D-10 1.78D-17 678.2 + d= 0,ls=0.0,diis 7 -156.3714063418 2.27D-13 1.48D-10 2.08D-17 678.5 + + + Total DFT energy = -156.371406341843 + One electron energy = -445.192366113470 + Coulomb energy = 193.865444306974 + Exchange-Corr. energy = -24.594749617083 + Nuclear repulsion energy = 119.550265081737 + + Numeric. integr. density = 31.999984398120 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010089D+01 + MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985097 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.048882D-01 + MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332913 2 C s 30 0.243421 6 C s + 6 0.234515 1 C s 45 0.196406 10 C s + 11 0.171301 2 C s 10 -0.162178 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903670D-01 + MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505168 1 C s 30 -0.409903 6 C s + 1 -0.165606 1 C s 2 0.156706 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787740D-01 + MO Center= 2.3D-01, 3.7D-01, -5.8D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414539 10 C s 30 -0.357230 6 C s + 6 -0.215378 1 C s 13 0.196732 2 C py + 41 0.171536 10 C s 40 -0.162984 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.189717D-01 + MO Center= 2.2D-02, 4.5D-01, 1.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468681 2 C s 45 -0.283422 10 C s + 43 -0.209023 10 C py 30 -0.190781 6 C s + 6 -0.186816 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.525897D-01 + MO Center= 1.7D-02, 4.8D-01, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.272242 10 C px 12 0.205779 2 C px + 28 0.182700 6 C py 46 0.175980 10 C px + 49 -0.158709 11 H s 4 -0.157256 1 C py + 16 0.150017 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.436670D-01 + MO Center= -3.5D-02, 1.3D-01, 4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227826 2 C py 43 -0.211929 10 C py + 27 0.206389 6 C px 3 -0.184780 1 C px + 21 0.155288 4 H s 17 0.153061 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.316329D-01 + MO Center= 4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.258649 6 C pz 5 0.238318 1 C pz + 33 0.189723 6 C pz 9 0.174812 1 C pz + 14 0.158657 2 C pz 38 -0.155820 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.843749D-01 + MO Center= -1.6D-01, -9.5D-01, -8.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290961 1 C pz 29 -0.264530 6 C pz + 9 0.233072 1 C pz 33 -0.212299 6 C pz + 19 -0.182048 3 H s 20 -0.167782 3 H s + 38 0.165448 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703141D-01 + MO Center= -4.6D-01, -1.4D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264622 1 C py 8 0.209221 1 C py + 42 0.197353 10 C px 21 0.191472 4 H s + 22 0.179744 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641159D-01 + MO Center= 5.2D-01, -2.1D-01, 1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.275297 6 C py 13 0.261284 2 C py + 43 -0.236782 10 C py 32 -0.222478 6 C py + 17 0.164797 2 C py 36 -0.161185 8 H s + 37 -0.155861 8 H s 4 -0.153767 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.338035D-01 + MO Center= 6.0D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294634 2 C px 3 -0.241084 1 C px + 27 -0.232515 6 C px 16 0.203281 2 C px + 7 -0.194097 1 C px 31 -0.183872 6 C px + 42 -0.179799 10 C px 50 0.156756 11 H s + 46 -0.153095 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.410484D-01 + MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376015 10 C pz 44 0.348043 10 C pz + 18 0.312812 2 C pz 14 0.308942 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.539947D-02 + MO Center= 3.3D-03, 5.6D-01, 2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635320 10 C pz 18 0.615159 2 C pz + 14 0.373376 2 C pz 44 -0.339686 10 C pz + 20 0.331064 3 H s 39 0.309109 9 H s + 24 -0.207720 5 H s 35 -0.193362 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.186879D-01 + MO Center= 1.4D-02, -3.5D-01, 5.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252415 1 C s 30 1.199037 6 C s + 37 -0.676577 8 H s 24 -0.667353 5 H s + 22 -0.662774 4 H s 45 0.653735 10 C s + 35 -0.632992 7 H s 20 -0.612712 3 H s + 39 -0.604012 9 H s 52 -0.557066 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.577589D-01 + MO Center= 2.5D-01, -3.4D-01, 3.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.863483 8 H s 8 -0.726224 1 C py + 32 -0.722656 6 C py 35 -0.696282 7 H s + 22 0.691781 4 H s 24 -0.686173 5 H s + 39 -0.623206 9 H s 52 0.611656 12 H s + 20 -0.545692 3 H s 45 -0.455163 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.676078D-01 + MO Center= -2.8D-01, 7.0D-01, 7.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.061653 11 H s 52 -0.863141 12 H s + 46 0.826439 10 C px 22 0.678931 4 H s + 7 0.635248 1 C px 31 0.482503 6 C px + 6 0.469273 1 C s 30 -0.452202 6 C s + 24 -0.426719 5 H s 37 -0.401867 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.838094D-01 + MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.735626 1 C s 30 -1.574984 6 C s + 22 -0.880109 4 H s 20 -0.838008 3 H s + 39 0.823601 9 H s 35 0.736027 7 H s + 24 -0.685498 5 H s 37 0.677338 8 H s + 7 -0.321857 1 C px 16 0.296902 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.886465D-01 + MO Center= 1.3D-01, 1.9D-01, -2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.267612 10 C s 39 0.838138 9 H s + 52 -0.804198 12 H s 30 -0.784864 6 C s + 50 -0.772125 11 H s 33 0.672657 6 C pz + 24 -0.590630 5 H s 20 0.580888 3 H s + 37 0.578593 8 H s 9 0.569884 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.006591D-01 + MO Center= -3.6D-01, -8.5D-02, 1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.246277 10 C s 9 -0.914396 1 C pz + 20 -0.870742 3 H s 24 0.857188 5 H s + 50 -0.776313 11 H s 52 -0.631419 12 H s + 30 -0.610536 6 C s 35 0.575364 7 H s + 33 -0.554827 6 C pz 37 0.494065 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.056679D-01 + MO Center= 2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.111094 7 H s 39 1.056709 9 H s + 33 1.034129 6 C pz 20 -0.897533 3 H s + 9 -0.805815 1 C pz 24 0.806134 5 H s + 30 0.307084 6 C s 37 -0.283235 8 H s + 45 -0.278986 10 C s 29 0.266755 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352553D-01 + MO Center= 9.8D-02, 1.6D-01, 9.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.055540 8 H s 22 1.012383 4 H s + 32 0.924270 6 C py 8 -0.803429 1 C py + 50 -0.763084 11 H s 52 0.724140 12 H s + 46 -0.635022 10 C px 24 -0.615709 5 H s + 35 0.567523 7 H s 30 0.498508 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.527730D-01 + MO Center= -8.5D-02, -3.4D-01, 1.3D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.848553 2 C s 6 -1.135371 1 C s + 30 -1.043166 6 C s 31 1.048045 6 C px + 7 -0.977894 1 C px 45 -0.725521 10 C s + 17 -0.703198 2 C py 8 -0.558950 1 C py + 47 0.375177 10 C py 52 0.291426 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.454881D-01 + MO Center= 8.1D-02, 2.2D-01, 6.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.332140 2 C px 46 -1.473348 10 C px + 30 -1.149940 6 C s 52 1.143474 12 H s + 6 1.090841 1 C s 50 -1.077629 11 H s + 32 -0.986905 6 C py 31 0.951613 6 C px + 8 0.941346 1 C py 7 0.927889 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.309463D-01 + MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.090962 2 C py 45 -2.901720 10 C s + 47 2.844945 10 C py 15 2.301901 2 C s + 7 0.877314 1 C px 31 -0.865873 6 C px + 37 0.630558 8 H s 22 0.604811 4 H s + 6 0.496707 1 C s 30 0.412386 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.511303D-01 + MO Center= -5.9D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.581416 6 C px 8 0.508553 1 C py + 27 -0.465702 6 C px 7 -0.454196 1 C px + 3 0.399796 1 C px 21 -0.371825 4 H s + 43 0.362102 10 C py 36 -0.350608 8 H s + 4 -0.327391 1 C py 32 0.316450 6 C py + + + center of mass + -------------- + x = -0.00793956 y = 0.04747956 z = 0.04824463 + + moments of inertia (a.u.) + ------------------ + 200.761985642807 -3.773686267203 18.653500067425 + -3.773686267203 213.975659134774 -0.252894404101 + 18.653500067425 -0.252894404101 388.203881937125 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022632 0.139815 0.139815 -0.302262 + 1 0 1 0 -0.201406 -0.126371 -0.126371 0.051335 + 1 0 0 1 -0.070884 -0.638862 -0.638862 1.206840 + + 2 2 0 0 -18.865757 -75.256290 -75.256290 131.646823 + 2 1 1 0 0.051584 -1.139738 -1.139738 2.331059 + 2 1 0 1 -0.164171 5.848565 5.848565 -11.861300 + 2 0 2 0 -19.192890 -70.014009 -70.014009 120.835128 + 2 0 1 1 -0.147809 -0.044589 -0.044589 -0.058631 + 2 0 0 2 -20.865914 -16.673581 -16.673581 12.481248 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451088 -1.242262 0.268189 0.000497 -0.001088 -0.000434 + 2 C -0.010332 0.254309 0.151110 -0.000009 0.000465 0.003451 + 3 H -2.746724 -2.265662 -1.521061 -0.000765 -0.001422 -0.001093 + 4 H -4.069329 0.000570 0.580551 0.001611 0.000361 -0.000865 + 5 H -2.378573 -2.674574 1.768794 0.000374 -0.001762 -0.000700 + 6 C 2.325534 -1.340434 -0.203798 -0.000958 0.002209 0.001741 + 7 H 2.457403 -2.847137 1.212210 0.000506 0.000591 0.000382 + 8 H 4.060121 -0.216021 -0.141948 0.000778 -0.000158 0.000596 + 9 H 2.149305 -2.208664 -2.078459 -0.005358 0.004811 0.000217 + 10 C 0.112287 2.766833 0.034528 0.000957 -0.000107 -0.000388 + 11 H -1.563295 3.943738 0.117949 -0.000265 -0.001393 -0.000756 + 12 H 1.930424 3.688408 -0.231371 0.002633 -0.002506 -0.002151 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37140634184277 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 679.1 + Time prior to 1st pass: 679.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.927D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3642863098 -2.76D+02 2.93D-07 9.36D-11 679.9 + d= 0,ls=0.0,diis 2 -156.3642863098 2.39D-12 1.51D-07 1.15D-10 680.2 + d= 0,ls=0.0,diis 3 -156.3642863098 -1.45D-11 1.07D-08 4.92D-13 680.5 + d= 0,ls=0.0,diis 4 -156.3642863098 -3.98D-13 1.70D-09 1.03D-14 680.8 + d= 0,ls=0.0,diis 5 -156.3642863098 9.66D-13 4.28D-10 5.32D-16 681.1 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3642863098 -6.25D-13 1.14D-10 7.87D-18 681.4 + d= 0,ls=0.0,diis 7 -156.3642863098 -5.68D-13 1.19D-10 8.29D-18 681.7 + + + Total DFT energy = -156.364286309781 + One electron energy = -445.952525771688 + Coulomb energy = 194.250466173434 + Exchange-Corr. energy = -24.599657107698 + Nuclear repulsion energy = 119.937430396170 + + Numeric. integr. density = 31.999986088767 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009950D+01 + MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985128 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.081513D-01 + MO Center= 5.2D-02, 4.7D-02, 4.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338092 2 C s 30 0.250207 6 C s + 6 0.224667 1 C s 45 0.188421 10 C s + 11 0.169208 2 C s 10 -0.162127 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.912152D-01 + MO Center= -4.8D-01, -5.5D-01, 7.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.533651 1 C s 30 -0.357846 6 C s + 1 -0.175057 1 C s 2 0.165777 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.774598D-01 + MO Center= 3.6D-01, 3.6D-01, -3.8D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.411478 10 C s 30 0.401135 6 C s + 13 -0.193831 2 C py 41 -0.168694 10 C s + 40 0.161002 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.172677D-01 + MO Center= 3.6D-02, 4.2D-01, 3.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476292 2 C s 45 -0.285588 10 C s + 43 -0.203491 10 C py 30 -0.198577 6 C s + 6 -0.187082 1 C s 27 -0.150035 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528585D-01 + MO Center= 2.0D-02, 4.3D-01, 6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.263029 10 C px 12 0.196514 2 C px + 28 0.185065 6 C py 46 0.170505 10 C px + 49 -0.164607 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.439257D-01 + MO Center= -2.6D-02, 1.1D-01, 8.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.216215 2 C py 27 0.209174 6 C px + 43 -0.201257 10 C py 3 -0.176556 1 C px + 21 0.155322 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.348091D-01 + MO Center= 1.2D-01, -6.5D-01, -7.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.264507 6 C pz 5 0.211398 1 C pz + 33 0.190495 6 C pz 38 -0.177215 9 H s + 39 -0.158934 9 H s 9 0.154260 1 C pz + 14 0.150816 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.860379D-01 + MO Center= -4.0D-01, -8.5D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304515 1 C pz 9 0.243643 1 C pz + 29 -0.230469 6 C pz 19 -0.205790 3 H s + 20 -0.193415 3 H s 33 -0.185412 6 C pz + 38 0.153009 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719278D-01 + MO Center= -5.4D-01, -1.1D-02, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.280515 1 C py 8 0.221207 1 C py + 42 0.199032 10 C px 21 0.174603 4 H s + 23 -0.167660 5 H s 24 -0.164571 5 H s + 22 0.161201 4 H s 51 0.154250 12 H s + 52 0.152538 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.619484D-01 + MO Center= 6.7D-01, -2.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.273964 6 C py 13 -0.237906 2 C py + 32 0.220673 6 C py 43 0.211898 10 C py + 36 0.184662 8 H s 37 0.183112 8 H s + 35 -0.159933 7 H s 34 -0.151739 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.313194D-01 + MO Center= 2.4D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293659 2 C px 3 -0.230891 1 C px + 27 -0.224654 6 C px 16 0.204892 2 C px + 7 -0.189245 1 C px 31 -0.177356 6 C px + 42 -0.170999 10 C px 50 0.162393 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.385807D-01 + MO Center= 2.9D-02, 6.6D-01, 5.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371341 10 C pz 44 0.344928 10 C pz + 18 0.317306 2 C pz 14 0.308354 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.282833D-02 + MO Center= -2.5D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.621278 10 C pz 18 0.613267 2 C pz + 20 0.394770 3 H s 14 0.370794 2 C pz + 39 0.346784 9 H s 44 -0.330106 10 C pz + 6 -0.153162 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.174086D-01 + MO Center= 3.5D-02, -4.0D-01, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251964 1 C s 30 1.168591 6 C s + 24 -0.720358 5 H s 35 -0.651768 7 H s + 37 -0.636006 8 H s 22 -0.626489 4 H s + 45 0.615706 10 C s 39 -0.608068 9 H s + 20 -0.582289 3 H s 52 -0.571693 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.586843D-01 + MO Center= 4.2D-01, -2.4D-01, 8.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.915450 8 H s 35 -0.712438 7 H s + 52 0.708057 12 H s 8 -0.701907 1 C py + 32 -0.699290 6 C py 24 -0.679124 5 H s + 22 0.660182 4 H s 39 -0.582770 9 H s + 45 -0.513727 10 C s 31 -0.483169 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.692909D-01 + MO Center= -4.2D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.146553 11 H s 46 0.801529 10 C px + 22 0.752256 4 H s 52 -0.746269 12 H s + 7 0.681523 1 C px 24 -0.432019 5 H s + 35 0.426711 7 H s 31 0.419489 6 C px + 6 0.373137 1 C s 16 0.366952 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.808096D-01 + MO Center= -2.1D-01, 4.9D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.076003 10 C s 20 0.856428 3 H s + 52 -0.832518 12 H s 6 -0.821439 1 C s + 22 0.733906 4 H s 35 -0.669418 7 H s + 39 0.630398 9 H s 9 0.591175 1 C pz + 33 0.592603 6 C pz 50 -0.580622 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.840167D-01 + MO Center= 3.7D-02, -8.6D-01, -1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.670489 6 C s 6 1.636534 1 C s + 39 1.106652 9 H s 24 -0.880858 5 H s + 37 0.713321 8 H s 20 -0.685976 3 H s + 22 -0.647445 4 H s 35 0.501115 7 H s + 33 0.401322 6 C pz 16 0.316175 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.032799D-01 + MO Center= -3.7D-01, 6.8D-02, 7.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.328424 10 C s 9 -0.903674 1 C pz + 20 -0.894348 3 H s 50 -0.844397 11 H s + 24 0.764156 5 H s 30 -0.730974 6 C s + 52 -0.661975 12 H s 37 0.567875 8 H s + 22 0.523542 4 H s 35 0.490745 7 H s + + Vector 24 Occ=0.000000D+00 E= 2.079768D-01 + MO Center= 2.7D-01, -9.7D-01, -1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.080946 7 H s 39 -1.025899 9 H s + 33 -1.005346 6 C pz 20 0.920045 3 H s + 9 0.781713 1 C pz 24 -0.628974 5 H s + 30 -0.575173 6 C s 37 0.524361 8 H s + 22 -0.369414 4 H s 15 0.300350 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.334451D-01 + MO Center= 5.0D-02, 9.2D-02, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.975362 8 H s 22 0.963325 4 H s + 32 0.947073 6 C py 50 -0.830758 11 H s + 8 -0.764992 1 C py 24 -0.759333 5 H s + 35 0.725047 7 H s 52 0.658617 12 H s + 46 -0.646592 10 C px 15 -0.615746 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.575545D-01 + MO Center= -1.2D-01, -3.3D-01, 1.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.832306 2 C s 6 -1.149793 1 C s + 31 1.092402 6 C px 30 -1.025188 6 C s + 7 -0.939369 1 C px 45 -0.743438 10 C s + 17 -0.683992 2 C py 8 -0.663856 1 C py + 37 -0.432509 8 H s 47 0.397414 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.446876D-01 + MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.292589 2 C px 46 -1.454826 10 C px + 52 1.178688 12 H s 30 -1.170287 6 C s + 6 1.036905 1 C s 50 -1.041964 11 H s + 31 0.996447 6 C px 32 -0.951499 6 C py + 8 0.939369 1 C py 7 0.858812 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.196928D-01 + MO Center= 4.8D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.080659 2 C py 45 -2.940783 10 C s + 47 2.768038 10 C py 15 2.278617 2 C s + 7 0.889091 1 C px 31 -0.817639 6 C px + 37 0.589521 8 H s 6 0.558878 1 C s + 22 0.540062 4 H s 32 -0.388421 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.531728D-01 + MO Center= -1.0D-01, -4.5D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.594336 6 C px 8 0.582743 1 C py + 27 -0.456760 6 C px 43 0.385530 10 C py + 21 -0.371150 4 H s 7 -0.367754 1 C px + 3 0.358325 1 C px 4 -0.353561 1 C py + 36 -0.337235 8 H s 23 0.284764 5 H s + + + center of mass + -------------- + x = -0.01839122 y = 0.05801998 z = 0.09923440 + + moments of inertia (a.u.) + ------------------ + 199.307448875878 -8.152385837213 17.314266525199 + -8.152385837213 211.845440176780 2.516774801783 + 17.314266525199 2.516774801783 384.175503356389 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.034985 0.306724 0.306724 -0.648433 + 1 0 1 0 -0.202706 -0.312515 -0.312515 0.422323 + 1 0 0 1 -0.128632 -1.340703 -1.340703 2.552774 + + 2 2 0 0 -18.876031 -74.453948 -74.453948 130.031866 + 2 1 1 0 0.128919 -2.540922 -2.540922 5.210763 + 2 1 0 1 -0.103559 5.461506 5.461506 -11.026572 + 2 0 2 0 -19.364765 -69.445935 -69.445935 119.527105 + 2 0 1 1 -0.342173 0.813398 0.813398 -1.968969 + 2 0 0 2 -20.853814 -16.793599 -16.793599 12.733385 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.447249 -1.278889 0.301675 0.001083 -0.002291 -0.001834 + 2 C -0.032266 0.269408 0.303429 0.000476 -0.000228 0.004668 + 3 H -2.774296 -2.117317 -1.585502 -0.002429 -0.003447 -0.002911 + 4 H -4.061900 -0.085761 0.764259 0.003942 0.001054 -0.001406 + 5 H -2.329646 -2.873001 1.627305 0.000895 -0.003375 -0.001575 + 6 C 2.303660 -1.282715 -0.136586 -0.000539 0.002058 0.003263 + 7 H 2.381334 -2.988727 1.035486 0.000945 0.000886 0.004069 + 8 H 4.058898 -0.217691 0.104678 0.001398 -0.001096 0.000353 + 9 H 2.043052 -1.722405 -2.141362 -0.013505 0.014896 0.002660 + 10 C 0.112433 2.767099 0.033845 0.002454 -0.001212 -0.003237 + 11 H -1.545684 3.965613 0.048550 0.000041 -0.002973 0.000058 + 12 H 1.960340 3.612192 -0.314815 0.005239 -0.004272 -0.004108 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36428630978131 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 682.3 + Time prior to 1st pass: 682.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3309516232 -2.77D+02 4.78D-07 2.01D-10 682.9 + d= 0,ls=0.0,diis 2 -156.3309516232 2.46D-11 2.86D-07 3.86D-10 683.2 + d= 0,ls=0.0,diis 3 -156.3309516232 -4.97D-11 6.03D-08 1.48D-11 683.5 + d= 0,ls=0.0,diis 4 -156.3309516232 -1.42D-12 2.79D-09 1.88D-14 683.8 + d= 0,ls=0.0,diis 5 -156.3309516232 -3.41D-13 7.03D-10 1.62D-15 684.1 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3309516232 -6.25D-13 1.96D-10 8.09D-17 684.4 + d= 0,ls=0.0,diis 7 -156.3309516232 0.00D+00 1.19D-10 1.48D-17 684.7 + + + Total DFT energy = -156.330951623227 + One electron energy = -446.902108182908 + Coulomb energy = 194.710096955855 + Exchange-Corr. energy = -24.594411598929 + Nuclear repulsion energy = 120.455471202755 + + Numeric. integr. density = 32.000021408519 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009511D+01 + MO Center= 5.4D-02, 1.5D+00, -1.7D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985368 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.188930D-01 + MO Center= 1.1D-01, 4.6D-02, 2.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.361560 2 C s 30 0.258589 6 C s + 6 0.197143 1 C s 45 0.165922 10 C s + 10 -0.162872 2 C s 11 0.163254 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.949173D-01 + MO Center= -6.3D-01, -5.1D-01, 9.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.555961 1 C s 30 -0.310476 6 C s + 1 -0.181867 1 C s 2 0.171954 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.744196D-01 + MO Center= 3.6D-01, 4.5D-01, 1.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422043 10 C s 30 0.401189 6 C s + 13 -0.196523 2 C py 41 -0.170487 10 C s + 40 0.163740 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.164852D-01 + MO Center= 1.7D-01, 3.0D-01, 6.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.480213 2 C s 45 -0.284485 10 C s + 30 -0.235761 6 C s 43 -0.189301 10 C py + 6 -0.184374 1 C s 27 -0.161568 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.634594D-01 + MO Center= 2.6D-01, -1.9D-01, 6.6D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.178655 6 C pz 42 -0.179411 10 C px + 28 -0.157386 6 C py 34 0.156744 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.450025D-01 + MO Center= -5.7D-03, 2.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222916 10 C py 13 0.217484 2 C py + 27 0.186304 6 C px 3 -0.185338 1 C px + 45 -0.156031 10 C s 17 0.154333 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.341721D-01 + MO Center= -1.6D-01, 7.5D-04, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.207094 10 C px 29 0.181357 6 C pz + 5 0.160987 1 C pz 4 -0.154099 1 C py + 23 0.151193 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.930729D-01 + MO Center= -7.3D-01, -6.0D-01, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304948 1 C pz 9 0.243309 1 C pz + 19 -0.215272 3 H s 20 -0.203557 3 H s + 29 -0.162221 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735696D-01 + MO Center= -3.8D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.267526 1 C py 42 0.221710 10 C px + 8 0.210429 1 C py 23 -0.186902 5 H s + 24 -0.183408 5 H s 51 0.169187 12 H s + 52 0.165245 12 H s 46 0.161072 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.562059D-01 + MO Center= 5.3D-01, -3.8D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227246 6 C py 3 0.207510 1 C px + 13 -0.203326 2 C py 37 0.202061 8 H s + 36 0.191959 8 H s 32 0.182442 6 C py + 43 0.166994 10 C py 35 -0.158415 7 H s + 7 0.156655 1 C px 27 0.157230 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.235109D-01 + MO Center= 1.7D-01, 7.4D-02, 3.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.276029 2 C px 16 0.207091 2 C px + 27 -0.196065 6 C px 3 -0.182809 1 C px + 28 0.177442 6 C py 50 0.156204 11 H s + 7 -0.155005 1 C px 29 0.153984 6 C pz + 31 -0.153540 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.279168D-01 + MO Center= 9.4D-02, 6.7D-01, 9.6D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.373799 10 C pz 44 0.343073 10 C pz + 18 0.319094 2 C pz 14 0.290443 2 C pz + 29 -0.156929 6 C pz 33 -0.154230 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.015263D-02 + MO Center= -7.7D-02, 5.5D-01, 3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.647594 2 C pz 48 -0.598354 10 C pz + 20 0.445904 3 H s 14 0.373938 2 C pz + 39 0.365101 9 H s 44 -0.311563 10 C pz + 6 -0.213801 1 C s 9 0.161012 1 C pz + 37 -0.159383 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.102332D-01 + MO Center= 2.3D-01, -5.7D-01, -6.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.178077 6 C s 6 1.087912 1 C s + 39 -0.786025 9 H s 24 -0.729933 5 H s + 35 -0.711821 7 H s 20 -0.509359 3 H s + 45 0.502315 10 C s 52 -0.498091 12 H s + 37 -0.469334 8 H s 22 -0.464659 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.524252D-01 + MO Center= 3.7D-01, 1.6D-02, 7.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.914485 4 H s 37 0.911488 8 H s + 39 -0.667664 9 H s 52 0.669881 12 H s + 6 -0.611058 1 C s 32 -0.597456 6 C py + 35 -0.599685 7 H s 45 -0.556690 10 C s + 8 -0.509077 1 C py 31 -0.480119 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.673261D-01 + MO Center= -4.3D-03, 4.7D-01, 5.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.098171 11 H s 46 0.715716 10 C px + 35 0.709749 7 H s 22 0.610678 4 H s + 52 -0.608391 12 H s 7 0.580430 1 C px + 33 -0.575887 6 C pz 39 -0.567924 9 H s + 37 -0.530522 8 H s 31 0.375913 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.723381D-01 + MO Center= -1.9D-01, -1.5D-01, -1.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.886907 12 H s 24 0.861332 5 H s + 39 -0.844720 9 H s 45 -0.725449 10 C s + 22 -0.706049 4 H s 30 0.676513 6 C s + 20 -0.636279 3 H s 9 -0.558377 1 C pz + 33 -0.555947 6 C pz 7 -0.518720 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.798539D-01 + MO Center= -5.3D-01, -7.6D-01, -2.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.867874 1 C s 30 -1.109480 6 C s + 24 -1.072067 5 H s 20 -0.996249 3 H s + 39 0.596521 9 H s 37 0.530121 8 H s + 45 -0.519440 10 C s 35 0.495889 7 H s + 22 -0.446504 4 H s 50 0.420168 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.016349D-01 + MO Center= 8.0D-01, 2.8D-01, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.339884 6 C s 45 -1.317435 10 C s + 37 -1.050736 8 H s 50 0.913530 11 H s + 35 -0.849592 7 H s 52 0.735630 12 H s + 33 0.694057 6 C pz 39 0.413790 9 H s + 17 0.407312 2 C py 15 -0.378649 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.095998D-01 + MO Center= -8.8D-01, -5.9D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.281811 3 H s 9 1.120914 1 C pz + 22 -0.928097 4 H s 39 -0.674429 9 H s + 45 -0.602626 10 C s 24 -0.576859 5 H s + 15 0.534454 2 C s 35 0.534612 7 H s + 33 -0.516873 6 C pz 30 -0.403839 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.342457D-01 + MO Center= -7.3D-02, 1.8D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.968398 11 H s 32 0.958355 6 C py + 35 0.924891 7 H s 24 -0.877823 5 H s + 22 0.840516 4 H s 8 -0.739981 1 C py + 37 -0.722875 8 H s 46 -0.678237 10 C px + 52 0.588071 12 H s 30 0.581997 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.575483D-01 + MO Center= -1.9D-01, -3.5D-01, 6.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.763196 2 C s 6 -1.175847 1 C s + 31 1.109014 6 C px 30 -0.958478 6 C s + 7 -0.915643 1 C px 8 -0.728740 1 C py + 17 -0.687917 2 C py 45 -0.676043 10 C s + 37 -0.511262 8 H s 47 0.406744 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.373577D-01 + MO Center= 1.9D-01, 3.0D-01, -7.9D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.198117 2 C px 46 -1.443307 10 C px + 30 -1.213035 6 C s 52 1.206372 12 H s + 31 1.035495 6 C px 50 -1.029381 11 H s + 6 0.994224 1 C s 8 0.914937 1 C py + 32 -0.872296 6 C py 7 0.781925 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.053216D-01 + MO Center= 4.7D-02, 1.2D+00, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.992216 2 C py 45 -2.948013 10 C s + 47 2.658264 10 C py 15 2.303859 2 C s + 7 0.858575 1 C px 31 -0.716197 6 C px + 6 0.580553 1 C s 37 0.536662 8 H s + 48 -0.506538 10 C pz 22 0.434150 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.508885D-01 + MO Center= -5.4D-02, -5.7D-01, 4.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.702916 6 C px 8 0.601207 1 C py + 27 -0.446287 6 C px 7 -0.416437 1 C px + 3 0.413014 1 C px 21 -0.350115 4 H s + 43 0.344074 10 C py 36 -0.339199 8 H s + 15 0.326726 2 C s 4 -0.316365 1 C py + + + center of mass + -------------- + x = -0.02625036 y = 0.08662717 z = 0.12009975 + + moments of inertia (a.u.) + ------------------ + 196.905282237074 -11.754652985824 14.037263629187 + -11.754652985824 209.902562650664 7.380414871278 + 14.037263629187 7.380414871278 380.069684130820 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.074608 0.474960 0.474960 -1.024527 + 1 0 1 0 -0.203097 -0.884433 -0.884433 1.565770 + 1 0 0 1 -0.107521 -1.659976 -1.659976 3.212430 + + 2 2 0 0 -18.983167 -73.686089 -73.686089 128.389012 + 2 1 1 0 0.317994 -3.825279 -3.825279 7.968552 + 2 1 0 1 0.143045 4.419602 4.419602 -8.696158 + 2 0 2 0 -19.679202 -68.686155 -68.686155 117.693109 + 2 0 1 1 -0.628550 2.245161 2.245161 -5.118871 + 2 0 0 2 -20.918758 -16.760660 -16.760660 12.602561 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437127 -1.297630 0.299668 0.002274 -0.004378 -0.005105 + 2 C -0.047965 0.297106 0.390149 0.004797 -0.006560 -0.010202 + 3 H -2.874977 -1.961224 -1.639233 -0.004992 -0.005059 -0.004353 + 4 H -4.003247 -0.140402 0.954279 0.008033 0.002080 -0.001505 + 5 H -2.259326 -3.008255 1.465248 0.001079 -0.004500 -0.001923 + 6 C 2.309198 -1.224505 -0.070655 0.004794 -0.007013 -0.000668 + 7 H 2.347443 -3.047275 0.961452 0.003382 -0.003603 0.021190 + 8 H 4.070654 -0.207667 0.307907 0.003445 -0.001939 0.001501 + 9 H 1.715135 -0.941794 -2.054984 -0.037570 0.045065 0.014715 + 10 C 0.102131 2.775759 -0.031978 0.004564 -0.002708 -0.014713 + 11 H -1.545671 3.965451 0.048459 0.003027 -0.006667 0.004954 + 12 H 1.968045 3.602557 -0.353803 0.007166 -0.004718 -0.003891 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.33095162322667 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 685.4 + Time prior to 1st pass: 685.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2326448521 -2.76D+02 1.29D-06 9.96D-10 686.1 + d= 0,ls=0.0,diis 2 -156.2326448519 1.70D-10 9.08D-07 2.18D-09 686.4 + d= 0,ls=0.0,diis 3 -156.2326448522 -2.85D-10 2.24D-07 1.83D-10 686.7 + d= 0,ls=0.0,diis 4 -156.2326448522 -2.72D-11 1.74D-08 1.91D-13 687.0 + d= 0,ls=0.0,diis 5 -156.2326448522 -2.84D-13 7.02D-09 9.64D-14 687.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2326448522 0.00D+00 2.35D-09 3.42D-15 687.6 + d= 0,ls=0.0,diis 7 -156.2326448522 -5.68D-14 5.48D-10 1.45D-16 687.9 + + + Total DFT energy = -156.232644852229 + One electron energy = -446.098230769098 + Coulomb energy = 194.201320374202 + Exchange-Corr. energy = -24.524687075090 + Nuclear repulsion energy = 120.188952617757 + + Numeric. integr. density = 31.999985973512 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009132D+01 + MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985552 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.422717D-01 + MO Center= 1.3D-01, 5.0D-02, -4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449040 2 C s 30 0.189151 6 C s + 10 -0.173291 2 C s 6 0.167870 1 C s + 11 0.163640 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.028617D-01 + MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574400 1 C s 30 -0.203271 6 C s + 1 -0.188680 1 C s 2 0.178896 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.664051D-01 + MO Center= 4.3D-01, 4.2D-01, 5.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413633 10 C s 30 0.402558 6 C s + 13 -0.201306 2 C py 41 -0.162704 10 C s + 40 0.158558 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307729D-01 + MO Center= 4.9D-01, 9.7D-02, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458212 2 C s 30 -0.330785 6 C s + 45 -0.297796 10 C s 6 -0.163523 1 C s + 27 -0.159018 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.758050D-01 + MO Center= -1.2D-01, -1.4D-01, -1.8D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177638 2 C px 42 0.172177 10 C px + 15 -0.169989 2 C s 3 -0.150477 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.488353D-01 + MO Center= -5.1D-02, 1.3D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.208907 2 C py 43 -0.203375 10 C py + 27 0.191350 6 C px 45 -0.188558 10 C s + 4 0.176779 1 C py 17 0.170213 2 C py + 3 -0.159309 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.310772D-01 + MO Center= -6.1D-01, -2.1D-01, 3.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278651 1 C pz 9 0.219769 1 C pz + 42 0.156905 10 C px 19 -0.154008 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.849502D-01 + MO Center= -5.4D-01, -2.4D-03, 5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.232071 10 C py 13 0.219024 2 C py + 4 -0.196327 1 C py 21 -0.174030 4 H s + 22 -0.170029 4 H s 8 -0.155251 1 C py + 5 -0.151701 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.758662D-01 + MO Center= 5.8D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245909 10 C px 4 0.194012 1 C py + 46 0.179414 10 C px 28 -0.173570 6 C py + 51 0.155962 12 H s 8 0.154528 1 C py + 23 -0.151706 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.591880D-01 + MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.218756 1 C px 7 0.171367 1 C px + 37 0.171090 8 H s 28 0.164108 6 C py + 13 -0.159612 2 C py 12 -0.157546 2 C px + 36 0.156304 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.378590D-01 + MO Center= 1.2D-01, -7.5D-02, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234865 2 C px 39 -0.192004 9 H s + 27 -0.179083 6 C px 14 0.177670 2 C pz + 16 0.176051 2 C px 28 0.158929 6 C py + 18 0.153881 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.770715D-01 + MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.426471 10 C pz 33 -0.386155 6 C pz + 44 0.339695 10 C pz 29 -0.289720 6 C pz + 18 0.198076 2 C pz 39 0.175248 9 H s + 30 0.174105 6 C s + + Vector 17 Occ=0.000000D+00 E= 1.970189D-02 + MO Center= 3.4D-01, 3.1D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.537128 10 C pz 18 0.533837 2 C pz + 30 0.520317 6 C s 33 -0.408921 6 C pz + 45 0.306360 10 C s 14 0.303261 2 C pz + 44 -0.298844 10 C pz 39 -0.235434 9 H s + 29 -0.232821 6 C pz 20 0.229844 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.823319D-02 + MO Center= 3.4D-01, -2.0D-01, -7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.214642 9 H s 18 0.565367 2 C pz + 20 0.484639 3 H s 30 -0.486769 6 C s + 6 -0.343486 1 C s 33 0.328885 6 C pz + 15 -0.317465 2 C s 14 0.259394 2 C pz + 38 0.216885 9 H s 35 0.197723 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.282544D-01 + MO Center= -3.1D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.360502 1 C s 22 -0.847007 4 H s + 24 -0.847184 5 H s 52 -0.662601 12 H s + 37 -0.651963 8 H s 45 0.606210 10 C s + 30 0.530622 6 C s 47 0.502321 10 C py + 50 -0.487392 11 H s 31 0.472543 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.598410D-01 + MO Center= 1.6D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.090158 7 H s 32 0.819855 6 C py + 24 0.782679 5 H s 37 -0.785724 8 H s + 8 0.776930 1 C py 22 -0.716128 4 H s + 6 0.542779 1 C s 15 -0.384770 2 C s + 33 -0.377368 6 C pz 52 -0.308373 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.642160D-01 + MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.910973 4 H s 50 0.908429 11 H s + 24 -0.833304 5 H s 7 0.806185 1 C px + 52 -0.768694 12 H s 46 0.715223 10 C px + 8 -0.459726 1 C py 6 0.449784 1 C s + 16 0.369186 2 C px 30 -0.359915 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.763378D-01 + MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.672360 1 C s 20 -1.141217 3 H s + 30 -0.778370 6 C s 52 0.763227 12 H s + 37 0.717450 8 H s 45 -0.711624 10 C s + 24 -0.690005 5 H s 22 -0.532958 4 H s + 35 0.444798 7 H s 31 -0.391355 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.981715D-01 + MO Center= 7.6D-01, -5.2D-02, 1.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.709270 6 C s 45 -1.046923 10 C s + 37 -1.017767 8 H s 35 -0.943223 7 H s + 50 0.732932 11 H s 52 0.676283 12 H s + 15 -0.649161 2 C s 20 -0.565775 3 H s + 9 -0.485077 1 C pz 33 0.392950 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.057675D-01 + MO Center= -9.5D-01, 1.0D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.337479 10 C s 20 -1.206962 3 H s + 9 -1.095793 1 C pz 50 -0.834006 11 H s + 22 0.794239 4 H s 24 0.643549 5 H s + 52 -0.624145 12 H s 15 -0.546240 2 C s + 18 0.449479 2 C pz 39 0.416987 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.395984D-01 + MO Center= -3.1D-01, 1.1D-03, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.447911 2 C s 7 -0.974961 1 C px + 6 -0.934220 1 C s 50 0.898554 11 H s + 30 -0.801288 6 C s 31 0.733163 6 C px + 45 -0.734071 10 C s 46 0.666240 10 C px + 24 0.580666 5 H s 32 -0.515916 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.431361D-01 + MO Center= 1.9D-01, -8.9D-02, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283079 2 C s 37 -0.995952 8 H s + 35 0.979376 7 H s 8 -0.928611 1 C py + 22 0.790627 4 H s 32 0.788755 6 C py + 6 -0.724341 1 C s 52 0.691267 12 H s + 50 -0.663587 11 H s 31 0.602436 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.431370D-01 + MO Center= 3.1D-01, 1.8D-01, 6.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.291032 2 C px 46 -1.343105 10 C px + 30 -1.333208 6 C s 32 -1.174655 6 C py + 15 1.046947 2 C s 31 1.034835 6 C px + 52 1.035852 12 H s 50 -0.999811 11 H s + 6 0.933305 1 C s 7 0.842622 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.954463D-01 + MO Center= 1.4D-01, 9.4D-01, -3.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.828296 2 C py 45 -2.457810 10 C s + 47 2.362382 10 C py 15 1.608012 2 C s + 31 -1.126464 6 C px 37 0.728552 8 H s + 7 0.711555 1 C px 30 0.653254 6 C s + 52 -0.472678 12 H s 48 -0.461083 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.453286D-01 + MO Center= -1.7D-01, -4.2D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.514587 1 C py 7 0.479527 1 C px + 31 -0.461459 6 C px 47 0.433052 10 C py + 3 -0.424472 1 C px 43 -0.411191 10 C py + 27 0.395084 6 C px 21 0.367739 4 H s + 32 -0.316774 6 C py 4 0.300956 1 C py + + + center of mass + -------------- + x = -0.00853772 y = 0.06499227 z = 0.09911383 + + moments of inertia (a.u.) + ------------------ + 196.728111247814 -10.633374664869 7.111234953817 + -10.633374664869 212.644726856617 18.591232203680 + 7.111234953817 18.591232203680 382.356791921425 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.255806 0.277905 0.277905 -0.811617 + 1 0 1 0 -0.230167 -0.776438 -0.776438 1.322709 + 1 0 0 1 -0.038989 -1.399902 -1.399902 2.760815 + + 2 2 0 0 -19.299359 -74.240567 -74.240567 129.181774 + 2 1 1 0 0.749002 -3.641067 -3.641067 8.031137 + 2 1 0 1 0.205385 2.319027 2.319027 -4.432669 + 2 0 2 0 -20.407735 -68.736283 -68.736283 117.064830 + 2 0 1 1 -0.686408 5.586382 5.586382 -11.859171 + 2 0 0 2 -21.110481 -16.897229 -16.897229 12.683978 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437920 -1.304242 0.293280 0.001559 -0.003913 -0.003486 + 2 C 0.021840 0.215962 0.265368 0.012571 -0.020273 -0.008723 + 3 H -2.990321 -1.924926 -1.616501 -0.003506 -0.002394 -0.003079 + 4 H -3.935664 -0.100311 1.033496 0.004103 0.001109 -0.001376 + 5 H -2.260991 -3.006468 1.462080 -0.000283 -0.003067 -0.001246 + 6 C 2.372321 -1.281837 0.117294 0.004834 -0.005851 0.023735 + 7 H 2.389192 -3.128814 1.101466 0.003914 -0.005877 0.022617 + 8 H 4.117198 -0.205088 0.301944 0.002770 0.000419 -0.000853 + 9 H 1.121683 -0.179853 -2.037969 -0.043656 0.056801 -0.009832 + 10 C 0.100759 2.758250 -0.209936 0.006510 -0.006257 -0.026045 + 11 H -1.550412 3.898549 0.063452 0.006092 -0.006302 0.008525 + 12 H 1.955700 3.640821 -0.343193 0.005092 -0.004396 -0.000238 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23264485222927 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 688.5 + Time prior to 1st pass: 688.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2302801664 -2.76D+02 9.14D-07 6.99D-10 689.1 + d= 0,ls=0.0,diis 2 -156.2302801663 8.01D-12 4.61D-07 7.69D-10 689.4 + d= 0,ls=0.0,diis 3 -156.2302801665 -1.06D-10 3.72D-08 2.71D-12 689.7 + d= 0,ls=0.0,diis 4 -156.2302801665 5.68D-14 1.07D-08 2.93D-13 690.0 + d= 0,ls=0.0,diis 5 -156.2302801665 -5.68D-14 5.11D-09 1.39D-14 690.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2302801665 -6.82D-13 1.44D-09 5.80D-15 690.6 + d= 0,ls=0.0,diis 7 -156.2302801665 2.84D-13 4.46D-10 1.10D-16 690.9 + + + Total DFT energy = -156.230280166455 + One electron energy = -446.050595680645 + Coulomb energy = 194.175204008218 + Exchange-Corr. energy = -24.524324565586 + Nuclear repulsion energy = 120.169436071558 + + Numeric. integr. density = 31.999977628513 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009166D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985557 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.429112D-01 + MO Center= 1.1D-01, 9.2D-02, -5.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451895 2 C s 45 0.186464 10 C s + 10 -0.173622 2 C s 6 0.167554 1 C s + 11 0.163779 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.031493D-01 + MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574484 1 C s 45 -0.201168 10 C s + 1 -0.188798 1 C s 2 0.179044 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661293D-01 + MO Center= 5.6D-01, 1.9D-01, 8.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413159 6 C s 45 -0.401686 10 C s + 13 -0.175320 2 C py 26 0.162468 6 C s + 25 -0.158407 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.313699D-01 + MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457104 2 C s 45 -0.332363 10 C s + 30 -0.299748 6 C s 43 -0.183980 10 C py + 6 -0.162314 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.760903D-01 + MO Center= -2.0D-01, -2.4D-02, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.188134 1 C px 15 0.172285 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.489883D-01 + MO Center= 5.7D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221021 1 C py 27 0.199033 6 C px + 30 0.188404 6 C s 42 -0.167350 10 C px + 8 0.156507 1 C py 12 -0.151547 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.313002D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.258065 1 C pz 9 0.204563 1 C pz + 28 0.180530 6 C py 19 -0.154896 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.844337D-01 + MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.196262 1 C pz 23 0.174720 5 H s + 28 -0.174883 6 C py 27 0.172583 6 C px + 24 0.171120 5 H s 9 0.159566 1 C pz + 12 -0.159910 2 C px 43 -0.157500 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.760269D-01 + MO Center= 1.3D-01, 5.7D-02, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.225698 10 C px 28 -0.204381 6 C py + 4 0.193187 1 C py 46 0.168957 10 C px + 8 0.153423 1 C py 32 -0.152859 6 C py + 36 -0.152891 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.596555D-01 + MO Center= -4.2D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.229042 2 C px 3 0.222437 1 C px + 42 0.204490 10 C px 7 0.177260 1 C px + 27 0.174203 6 C px 52 0.165423 12 H s + 46 0.162032 10 C px 51 0.151293 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.390031D-01 + MO Center= -8.1D-03, 1.4D-01, -7.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.256253 2 C py 43 -0.201355 10 C py + 17 0.192147 2 C py 39 -0.191922 9 H s + 44 0.172256 10 C pz 29 0.150312 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.750262D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.418789 6 C pz 48 -0.398008 10 C pz + 29 0.326288 6 C pz 44 -0.309333 10 C pz + 18 0.212901 2 C pz 45 0.172744 10 C s + 39 0.170090 9 H s 14 0.154935 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.779400D-02 + MO Center= 4.5D-01, 1.8D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.544130 10 C s 33 -0.519457 6 C pz + 18 0.478125 2 C pz 48 -0.436278 10 C pz + 30 0.315719 6 C s 39 -0.316675 9 H s + 29 -0.293555 6 C pz 14 0.277790 2 C pz + 44 -0.247955 10 C pz 50 -0.234266 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.761346D-02 + MO Center= 8.8D-02, 1.7D-01, -7.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.198339 9 H s 18 0.619864 2 C pz + 20 0.502131 3 H s 45 -0.425027 10 C s + 6 -0.337086 1 C s 15 -0.331038 2 C s + 14 0.285312 2 C pz 48 0.278019 10 C pz + 38 0.208936 9 H s 9 0.190636 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.280189D-01 + MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.361587 1 C s 22 -0.848713 4 H s + 24 -0.851244 5 H s 37 -0.658343 8 H s + 52 -0.647610 12 H s 30 0.603347 6 C s + 45 0.539634 10 C s 47 0.534819 10 C py + 35 -0.487273 7 H s 50 -0.483817 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.602169D-01 + MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.075885 11 H s 46 0.852578 10 C px + 22 0.802182 4 H s 52 -0.786588 12 H s + 24 -0.735846 5 H s 7 0.694532 1 C px + 6 0.543887 1 C s 8 -0.470960 1 C py + 15 -0.393255 2 C s 37 -0.297939 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.640872D-01 + MO Center= -1.7D-01, -6.1D-01, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.920426 7 H s 8 0.900684 1 C py + 24 0.888043 5 H s 22 -0.834503 4 H s + 37 -0.758249 8 H s 32 0.681144 6 C py + 6 0.495793 1 C s 15 -0.355541 2 C s + 45 -0.356226 10 C s 50 0.330734 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.763447D-01 + MO Center= -3.3D-01, -1.4D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.669180 1 C s 20 -1.142405 3 H s + 37 0.779976 8 H s 45 -0.763485 10 C s + 30 -0.721001 6 C s 52 0.716295 12 H s + 22 -0.670079 4 H s 24 -0.549057 5 H s + 31 -0.440644 6 C px 50 0.434721 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.986415D-01 + MO Center= 3.6D-01, 7.4D-01, 4.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.725070 10 C s 30 -1.074063 6 C s + 52 -1.023917 12 H s 50 -0.955587 11 H s + 35 0.741090 7 H s 37 0.693898 8 H s + 15 -0.617887 2 C s 20 -0.532083 3 H s + 9 -0.486938 1 C pz 17 -0.414512 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.055300D-01 + MO Center= -4.3D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.318105 6 C s 20 -1.220822 3 H s + 9 -1.119328 1 C pz 35 -0.820063 7 H s + 24 0.803608 5 H s 22 0.641638 4 H s + 37 -0.605050 8 H s 15 -0.574665 2 C s + 39 0.431318 9 H s 18 0.418288 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.391055D-01 + MO Center= -2.2D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.501579 2 C s 6 -0.966930 1 C s + 35 0.865851 7 H s 47 0.851631 10 C py + 45 -0.802886 10 C s 8 -0.798761 1 C py + 30 -0.743014 6 C s 7 -0.648212 1 C px + 31 0.601879 6 C px 22 0.552925 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.437012D-01 + MO Center= 2.0D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171868 2 C s 46 1.024004 10 C px + 50 1.008110 11 H s 52 -1.006211 12 H s + 7 -0.851846 1 C px 24 0.781838 5 H s + 37 0.712771 8 H s 35 -0.700515 7 H s + 6 -0.663308 1 C s 32 -0.655876 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.435496D-01 + MO Center= 3.0D-01, 2.2D-01, 6.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.722035 2 C py 16 1.514257 2 C px + 47 1.469099 10 C py 32 -1.424015 6 C py + 45 -1.335169 10 C s 7 1.133265 1 C px + 15 1.082768 2 C s 37 1.021366 8 H s + 35 -0.994071 7 H s 6 0.929625 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.949951D-01 + MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.415028 6 C s 16 2.252188 2 C px + 31 2.190203 6 C px 17 -1.737671 2 C py + 15 1.544269 2 C s 32 -0.986078 6 C py + 47 -0.844286 10 C py 8 0.826304 1 C py + 46 -0.796511 10 C px 52 0.738589 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.452510D-01 + MO Center= -4.5D-01, 7.3D-02, -4.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622805 1 C py 46 -0.519150 10 C px + 4 -0.482531 1 C py 31 0.410032 6 C px + 42 0.399160 10 C px 27 -0.375576 6 C px + 23 0.370662 5 H s 9 -0.343290 1 C pz + 39 0.289806 9 H s 49 -0.267444 11 H s + + + center of mass + -------------- + x = 0.01973037 y = 0.01658748 z = 0.10658691 + + moments of inertia (a.u.) + ------------------ + 196.867409781905 -11.812984930864 -1.658806548715 + -11.812984930864 217.334838579317 33.521215232030 + -1.658806548715 33.521215232030 378.115690198358 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.328633 -0.049182 -0.049182 -0.230270 + 1 0 1 0 -0.116758 -0.226520 -0.226520 0.336282 + 1 0 0 1 -0.061183 -1.491101 -1.491101 2.921020 + + 2 2 0 0 -19.329948 -74.170229 -74.170229 129.010509 + 2 1 1 0 0.685996 -4.091870 -4.091870 8.869735 + 2 1 0 1 -0.406446 -0.441490 -0.441490 0.476535 + 2 0 2 0 -20.095323 -67.435458 -67.435458 114.775594 + 2 0 1 1 0.339635 10.314518 10.314518 -20.289401 + 2 0 0 2 -21.418331 -18.329359 -18.329359 15.240387 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430761 -1.316410 0.295137 -0.002087 0.002286 -0.004184 + 2 C 0.140268 0.009575 0.289448 -0.010033 0.019072 -0.013398 + 3 H -3.004071 -1.899853 -1.619021 -0.003224 -0.002291 -0.002846 + 4 H -3.919030 -0.075177 1.027472 -0.002435 0.000761 -0.001907 + 5 H -2.292553 -3.006060 1.464712 0.002941 0.002372 -0.001566 + 6 C 2.386442 -1.283026 0.400555 0.001344 0.002708 -0.027084 + 7 H 2.449688 -3.167496 1.146260 -0.002760 0.009206 0.006450 + 8 H 4.117485 -0.180504 0.238490 -0.000986 0.006405 -0.001865 + 9 H 0.689893 0.580102 -2.148686 0.025551 -0.063496 0.008268 + 10 C 0.128845 2.689142 -0.475878 -0.005245 0.011752 0.020163 + 11 H -1.546448 3.819007 0.042403 -0.004627 0.009830 0.019183 + 12 H 1.926005 3.670578 -0.286182 0.001560 0.001395 -0.001213 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.23028016645549 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 691.6 + Time prior to 1st pass: 691.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3293052392 -2.77D+02 6.35D-07 3.35D-10 692.4 + d= 0,ls=0.0,diis 2 -156.3293052392 4.95D-12 3.20D-07 3.74D-10 692.7 + d= 0,ls=0.0,diis 3 -156.3293052392 -4.97D-11 3.14D-08 4.60D-12 693.0 + d= 0,ls=0.0,diis 4 -156.3293052392 -1.99D-12 3.60D-09 3.28D-14 693.3 + d= 0,ls=0.0,diis 5 -156.3293052392 1.36D-12 1.16D-09 4.03D-15 693.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3293052392 0.00D+00 3.47D-10 2.46D-16 693.9 + d= 0,ls=0.0,diis 7 -156.3293052392 -1.02D-12 4.78D-11 1.92D-18 694.2 + + + Total DFT energy = -156.329305239241 + One electron energy = -446.828893404082 + Coulomb energy = 194.670353484036 + Exchange-Corr. energy = -24.591888763200 + Nuclear repulsion energy = 120.421123444006 + + Numeric. integr. density = 32.000022378581 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009509D+01 + MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985375 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.192557D-01 + MO Center= 8.5D-02, 9.5D-02, 1.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363055 2 C s 45 0.258828 10 C s + 6 0.196001 1 C s 30 0.164687 6 C s + 10 -0.162959 2 C s 11 0.163092 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.950543D-01 + MO Center= -7.9D-01, -2.4D-01, 5.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.556631 1 C s 45 -0.309382 10 C s + 1 -0.182096 1 C s 2 0.172176 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.742571D-01 + MO Center= 5.7D-01, 9.9D-02, 6.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422706 6 C s 45 -0.399582 10 C s + 26 0.170823 6 C s 25 -0.164055 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.167801D-01 + MO Center= 3.3D-01, 4.3D-02, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.479075 2 C s 30 -0.284177 6 C s + 45 -0.238602 10 C s 6 -0.183195 1 C s + 43 -0.175226 10 C py 27 -0.173609 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.639454D-01 + MO Center= -4.2D-02, 3.3D-01, -7.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.185200 10 C py 49 0.156438 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.451536D-01 + MO Center= 1.8D-01, -7.8D-02, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200097 1 C py 12 -0.194172 2 C px + 42 -0.193576 10 C px 27 0.172648 6 C px + 30 0.157333 6 C s 28 -0.152839 6 C py + + Vector 11 Occ=2.000000D+00 E=-4.336131D-01 + MO Center= -9.9D-02, -1.4D-01, 3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.203650 6 C py 44 0.182355 10 C pz + 4 0.154716 1 C py 21 0.152424 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.930405D-01 + MO Center= -8.7D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.321560 1 C pz 9 0.256062 1 C pz + 19 -0.214751 3 H s 20 -0.203081 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.736200D-01 + MO Center= -1.7D-01, -2.9D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.202699 6 C px 4 -0.201468 1 C py + 3 0.196025 1 C px 21 -0.184946 4 H s + 22 -0.181218 4 H s 36 0.169030 8 H s + 37 0.164881 8 H s 8 -0.162083 1 C py + 7 0.152288 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.562971D-01 + MO Center= -6.9D-02, 6.6D-01, -3.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.263265 10 C px 12 0.239838 2 C px + 46 -0.213492 10 C px 52 -0.200959 12 H s + 3 -0.192592 1 C px 51 -0.190506 12 H s + 50 0.156559 11 H s 27 -0.155470 6 C px + 7 -0.151102 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.235059D-01 + MO Center= 1.4D-01, 1.4D-01, 2.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.301015 2 C py 17 0.218934 2 C py + 43 -0.215558 10 C py 44 0.215269 10 C pz + 48 0.176872 10 C pz 47 -0.165026 10 C py + 4 -0.158829 1 C py 35 0.155219 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.270276D-01 + MO Center= 6.1D-01, -2.2D-01, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366835 6 C pz 29 0.334747 6 C pz + 18 0.331289 2 C pz 14 0.294440 2 C pz + 44 -0.167794 10 C pz 48 -0.164661 10 C pz + + Vector 17 Occ=0.000000D+00 E= 3.028898D-02 + MO Center= 4.1D-01, -3.1D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.626108 2 C pz 33 -0.587318 6 C pz + 20 0.445125 3 H s 14 0.366318 2 C pz + 39 0.363881 9 H s 29 -0.298779 6 C pz + 6 -0.212409 1 C s 9 0.171844 1 C pz + 32 -0.165294 6 C py 52 -0.159708 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.095303D-01 + MO Center= -3.6D-01, 4.9D-01, -2.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.182405 10 C s 6 1.072557 1 C s + 39 -0.809360 9 H s 22 -0.720611 4 H s + 50 -0.710283 11 H s 20 -0.508894 3 H s + 30 0.492615 6 C s 37 -0.486851 8 H s + 52 -0.458137 12 H s 24 -0.451981 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.517614D-01 + MO Center= 2.1D-01, 2.8D-01, 2.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.930091 5 H s 52 0.901221 12 H s + 39 -0.695652 9 H s 46 -0.677311 10 C px + 37 0.666610 8 H s 6 -0.649127 1 C s + 30 -0.567580 6 C s 50 -0.551684 11 H s + 48 -0.462736 10 C pz 31 -0.444468 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.668232D-01 + MO Center= 3.7D-01, -1.2D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.081137 7 H s 50 0.753886 11 H s + 32 0.684707 6 C py 46 0.607218 10 C px + 37 -0.592097 8 H s 39 -0.575915 9 H s + 52 -0.563735 12 H s 24 0.557637 5 H s + 48 -0.522418 10 C pz 7 0.390856 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.720954D-01 + MO Center= -2.6D-01, -9.3D-02, -8.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.912630 4 H s 37 0.884185 8 H s + 39 -0.827559 9 H s 8 -0.800648 1 C py + 24 -0.723127 5 H s 45 0.689812 10 C s + 30 -0.679053 6 C s 20 -0.578121 3 H s + 47 -0.521175 10 C py 50 0.419551 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.796263D-01 + MO Center= -9.0D-01, -1.1D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.874272 1 C s 45 -1.052952 10 C s + 22 -1.044244 4 H s 20 -1.025063 3 H s + 30 -0.562541 6 C s 39 0.545313 9 H s + 52 0.518439 12 H s 50 0.499116 11 H s + 24 -0.464407 5 H s 35 0.433450 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.011781D-01 + MO Center= 6.4D-01, 5.9D-01, 1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.359317 10 C s 30 1.326750 6 C s + 52 1.049399 12 H s 35 -0.917269 7 H s + 50 0.854850 11 H s 37 -0.742877 8 H s + 48 -0.622596 10 C pz 17 0.470308 2 C py + 39 -0.386400 9 H s 15 0.364955 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.094858D-01 + MO Center= -9.5D-01, -4.9D-01, -2.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.283809 3 H s 9 1.175882 1 C pz + 24 -0.936041 5 H s 39 -0.659903 9 H s + 30 -0.598388 6 C s 22 -0.571691 4 H s + 15 0.544939 2 C s 50 0.533080 11 H s + 48 -0.474128 10 C pz 45 -0.427790 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.341166D-01 + MO Center= -6.2D-02, -4.4D-04, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.970508 7 H s 50 -0.921585 11 H s + 22 0.882658 4 H s 24 -0.825379 5 H s + 46 -0.819877 10 C px 8 -0.775448 1 C py + 52 0.710943 12 H s 32 0.590453 6 C py + 45 -0.591674 10 C s 37 -0.582540 8 H s + + Vector 26 Occ=0.000000D+00 E= 2.568981D-01 + MO Center= -4.2D-01, 4.2D-02, 1.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.747296 2 C s 6 -1.171477 1 C s + 7 -1.085062 1 C px 47 0.988067 10 C py + 45 -0.942526 10 C s 16 -0.678834 2 C px + 30 -0.664329 6 C s 52 -0.525590 12 H s + 46 0.490706 10 C px 8 -0.429924 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.371963D-01 + MO Center= 3.5D-01, 3.7D-02, 3.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.803907 2 C py 32 -1.294514 6 C py + 47 1.288934 10 C py 45 -1.220914 10 C s + 37 1.204347 8 H s 16 1.182002 2 C px + 7 1.168178 1 C px 35 -1.027280 7 H s + 6 0.990440 1 C s 31 -0.583764 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.054302D-01 + MO Center= 9.9D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.937960 6 C s 16 2.706064 2 C px + 31 2.365682 6 C px 15 2.297468 2 C s + 17 -1.308352 2 C py 32 -1.311204 6 C py + 8 0.866783 1 C py 46 -0.732604 10 C px + 6 0.573683 1 C s 52 0.540154 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.503092D-01 + MO Center= -5.3D-01, 2.6D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616539 1 C py 47 -0.566793 10 C py + 4 -0.490379 1 C py 46 -0.453251 10 C px + 42 0.393674 10 C px 23 0.351052 5 H s + 51 0.337812 12 H s 27 -0.335331 6 C px + 15 -0.322962 2 C s 9 -0.313125 1 C pz + + + center of mass + -------------- + x = 0.02881218 y = -0.00543108 z = 0.13428024 + + moments of inertia (a.u.) + ------------------ + 195.349955014111 -13.954559781737 -7.188075035894 + -13.954559781737 222.918266112251 43.390478179868 + -7.188075035894 43.390478179868 369.215939365186 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.199756 -0.045245 -0.045245 -0.109266 + 1 0 1 0 0.012652 -0.045882 -0.045882 0.104415 + 1 0 0 1 -0.135705 -1.794496 -1.794496 3.453286 + + 2 2 0 0 -19.099689 -73.735228 -73.735228 128.370768 + 2 1 1 0 0.329931 -4.829455 -4.829455 9.988842 + 2 1 0 1 -0.301268 -2.038221 -2.038221 3.775174 + 2 0 2 0 -19.326461 -65.257768 -65.257768 111.189075 + 2 0 1 1 0.116255 13.343477 13.343477 -26.570698 + 2 0 0 2 -21.168580 -20.198818 -20.198818 19.229057 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.424647 -1.317093 0.302145 -0.002219 0.002866 -0.006292 + 2 C 0.160517 -0.064528 0.441560 -0.002171 0.006329 -0.013784 + 3 H -2.972842 -1.790408 -1.663376 -0.006371 -0.002650 -0.004395 + 4 H -3.920310 -0.072836 1.029262 -0.002974 0.002373 -0.003086 + 5 H -2.351017 -3.060254 1.387227 0.005932 0.005280 -0.001978 + 6 C 2.380455 -1.250303 0.578879 0.002295 0.002030 -0.015893 + 7 H 2.510436 -3.200124 1.149789 -0.004309 0.006332 0.003363 + 8 H 4.098033 -0.158493 0.221474 0.000449 0.007341 -0.005659 + 9 H 0.359552 1.449029 -2.412887 0.016664 -0.052587 0.028382 + 10 C 0.173511 2.563100 -0.642631 -0.003711 0.009238 -0.000699 + 11 H -1.476009 3.714772 -0.063558 -0.003686 0.009071 0.019416 + 12 H 1.903876 3.635672 -0.274360 0.000100 0.004377 0.000623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32930523924057 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 694.9 + Time prior to 1st pass: 694.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.924D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3641950855 -2.76D+02 9.83D-07 6.88D-10 695.5 + d= 0,ls=0.0,diis 2 -156.3641950853 2.28D-10 6.45D-07 2.40D-09 695.8 + d= 0,ls=0.0,diis 3 -156.3641950856 -3.20D-10 3.28D-08 4.45D-12 696.1 + d= 0,ls=0.0,diis 4 -156.3641950856 1.14D-13 2.42D-09 8.40D-15 696.4 + d= 0,ls=0.0,diis 5 -156.3641950856 2.27D-13 5.35D-10 7.48D-16 696.7 + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3641950856 -7.39D-13 1.65D-10 5.20D-17 697.0 + d= 0,ls=0.0,diis 7 -156.3641950856 2.27D-13 2.52D-11 4.87D-19 697.3 + + + Total DFT energy = -156.364195085594 + One electron energy = -445.685857486155 + Coulomb energy = 194.114396295454 + Exchange-Corr. energy = -24.594022269400 + Nuclear repulsion energy = 119.801288374508 + + Numeric. integr. density = 31.999984657754 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009993D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985131 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.074756D-01 + MO Center= 6.0D-02, 4.9D-02, 3.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338415 2 C s 45 0.250860 10 C s + 6 0.223775 1 C s 30 0.189009 6 C s + 11 0.169116 2 C s 10 -0.162037 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.908539D-01 + MO Center= -7.4D-01, -1.1D-01, 1.9D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535046 1 C s 45 -0.355168 10 C s + 1 -0.175552 1 C s 2 0.166298 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770868D-01 + MO Center= 4.9D-01, 1.5D-01, 2.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.411119 6 C s 45 -0.403277 10 C s + 26 0.168415 6 C s 25 -0.160722 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.171417D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476112 2 C s 30 -0.286180 6 C s + 45 -0.198999 10 C s 6 -0.185693 1 C s + 27 -0.183547 6 C px 43 -0.155989 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.524472D-01 + MO Center= 3.6D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.252686 6 C py 34 -0.165392 7 H s + 3 -0.163448 1 C px 32 0.159524 6 C py + 42 0.150275 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.435397D-01 + MO Center= 6.4D-02, -2.9D-02, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209078 1 C py 27 0.201070 6 C px + 42 -0.161592 10 C px 12 -0.160169 2 C px + 23 -0.154637 5 H s 43 -0.152182 10 C py + 8 0.151256 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.344193D-01 + MO Center= -4.8D-01, 4.1D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.249814 10 C pz 5 0.180376 1 C pz + 48 0.179321 10 C pz 38 -0.177418 9 H s + 39 -0.159412 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.858869D-01 + MO Center= -9.2D-01, 6.4D-02, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306624 1 C pz 9 0.245181 1 C pz + 19 -0.205970 3 H s 44 -0.200859 10 C pz + 20 -0.193909 3 H s 48 -0.160020 10 C pz + 38 0.152746 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719116D-01 + MO Center= -3.3D-01, -3.9D-01, 2.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221492 1 C py 27 -0.203347 6 C px + 3 -0.189092 1 C px 8 0.178931 1 C py + 23 -0.176029 5 H s 21 0.166166 4 H s + 22 0.163223 4 H s 24 -0.162937 5 H s + 36 -0.153595 8 H s 37 -0.152039 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.617471D-01 + MO Center= 9.6D-02, 7.3D-01, -9.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.278101 10 C px 12 -0.236060 2 C px + 46 0.229607 10 C px 51 0.184477 12 H s + 52 0.183480 12 H s 3 0.171051 1 C px + 27 0.161734 6 C px 50 -0.160093 11 H s + 49 -0.151979 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.310915D-01 + MO Center= 1.9D-01, -5.8D-02, 8.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.276367 2 C py 43 -0.238159 10 C py + 17 0.189490 2 C py 47 -0.183849 10 C py + 4 -0.172114 1 C py 28 -0.167862 6 C py + 35 0.163541 7 H s 3 -0.159838 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.385335D-01 + MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366391 6 C pz 29 0.338800 6 C pz + 18 0.314225 2 C pz 14 0.298051 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.258833D-02 + MO Center= 4.5D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606796 6 C pz 18 0.579566 2 C pz + 20 0.392948 3 H s 14 0.357560 2 C pz + 39 0.346065 9 H s 29 -0.318276 6 C pz + 17 0.181152 2 C py 32 -0.169134 6 C py + 6 -0.154958 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172077D-01 + MO Center= -3.3D-01, 2.5D-01, -9.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251686 1 C s 45 1.168665 10 C s + 22 -0.718728 4 H s 50 -0.650489 11 H s + 52 -0.635671 12 H s 24 -0.626544 5 H s + 30 0.613485 6 C s 39 -0.609762 9 H s + 20 -0.582092 3 H s 37 -0.570766 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584503D-01 + MO Center= 1.9D-03, 5.0D-01, -3.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.915219 12 H s 46 -0.811372 10 C px + 37 0.704959 8 H s 50 -0.699275 11 H s + 22 -0.678933 4 H s 24 0.660931 5 H s + 39 -0.591641 9 H s 30 -0.513469 6 C s + 7 -0.501448 1 C px 8 0.465382 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.687261D-01 + MO Center= 3.4D-01, -6.5D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.144605 7 H s 32 0.774861 6 C py + 24 0.740887 5 H s 37 -0.738777 8 H s + 8 0.665729 1 C py 50 0.438485 11 H s + 22 -0.421588 4 H s 6 0.385358 1 C s + 52 -0.350464 12 H s 17 0.321074 2 C py + + Vector 21 Occ=0.000000D+00 E= 1.804352D-01 + MO Center= 2.1D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.087255 6 C s 37 -0.847652 8 H s + 20 0.807211 3 H s 6 -0.737089 1 C s + 24 0.711111 5 H s 39 0.672414 9 H s + 50 -0.641085 11 H s 35 -0.577415 7 H s + 8 0.553991 1 C py 22 -0.479973 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.834328D-01 + MO Center= -7.2D-01, 3.8D-01, -3.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.675421 1 C s 45 -1.633320 10 C s + 39 1.076366 9 H s 22 -0.854128 4 H s + 20 -0.731554 3 H s 52 0.693483 12 H s + 24 -0.682300 5 H s 50 0.518748 11 H s + 48 0.411900 10 C pz 7 -0.269739 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.025320D-01 + MO Center= -1.9D-01, -3.1D-01, 1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.309307 6 C s 20 -0.903406 3 H s + 9 -0.887960 1 C pz 35 -0.838534 7 H s + 22 0.773577 4 H s 45 -0.732239 10 C s + 37 -0.648128 8 H s 52 0.557799 12 H s + 24 0.510551 5 H s 50 0.497749 11 H s + + Vector 24 Occ=0.000000D+00 E= 2.077173D-01 + MO Center= -6.6D-01, 6.9D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.091156 11 H s 39 1.011544 9 H s + 20 -0.913111 3 H s 48 0.910734 10 C pz + 9 -0.781530 1 C pz 22 0.624748 4 H s + 45 0.592646 10 C s 52 -0.529463 12 H s + 47 0.452158 10 C py 24 0.380492 5 H s + + Vector 25 Occ=0.000000D+00 E= 2.326534D-01 + MO Center= 6.4D-02, 5.8D-02, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.958592 5 H s 52 -0.963192 12 H s + 46 0.848296 10 C px 35 -0.833148 7 H s + 8 0.794908 1 C py 22 -0.759846 4 H s + 50 0.720977 11 H s 15 -0.649826 2 C s + 37 0.646990 8 H s 45 0.583320 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.564895D-01 + MO Center= -3.5D-01, 8.3D-02, -5.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.806685 2 C s 6 -1.127859 1 C s + 7 -1.055201 1 C px 45 -1.018039 10 C s + 47 0.994272 10 C py 30 -0.741609 6 C s + 16 -0.636477 2 C px 46 0.448670 10 C px + 52 -0.450294 12 H s 8 -0.445809 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.438748D-01 + MO Center= 2.8D-01, 3.4D-02, 3.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.857551 2 C py 32 -1.300751 6 C py + 47 1.264255 10 C py 16 1.234573 2 C px + 7 1.223644 1 C px 37 1.178364 8 H s + 45 -1.169343 10 C s 35 -1.039114 7 H s + 6 1.022663 1 C s 31 -0.587182 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.194717D-01 + MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.929401 6 C s 16 2.720943 2 C px + 31 2.443647 6 C px 15 2.277019 2 C s + 17 -1.360744 2 C py 32 -1.316683 6 C py + 8 0.907723 1 C py 46 -0.768974 10 C px + 52 0.587400 12 H s 6 0.552956 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.528193D-01 + MO Center= -4.4D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579361 1 C py 46 -0.496511 10 C px + 4 -0.465430 1 C py 42 0.403349 10 C px + 47 -0.395633 10 C py 27 -0.380971 6 C px + 23 0.371207 5 H s 51 0.335408 12 H s + 31 0.292273 6 C px 7 -0.290057 1 C px + + + center of mass + -------------- + x = 0.01529104 y = 0.01070897 z = 0.09813900 + + moments of inertia (a.u.) + ------------------ + 201.452411905523 -13.785410984130 -9.638863528782 + -13.785410984130 225.738041474096 50.121072669665 + -9.638863528782 50.121072669665 370.072296112443 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172642 0.249701 0.249701 -0.672044 + 1 0 1 0 0.039666 -0.402255 -0.402255 0.844177 + 1 0 0 1 -0.164844 -1.191647 -1.191647 2.218451 + + 2 2 0 0 -19.037149 -73.333538 -73.333538 127.629928 + 2 1 1 0 0.232321 -4.734068 -4.734068 9.700458 + 2 1 0 1 -0.165261 -2.728867 -2.728867 5.292473 + 2 0 2 0 -19.172867 -66.243629 -66.243629 113.314391 + 2 0 1 1 -0.289332 15.505276 15.505276 -31.299884 + 2 0 0 2 -20.880698 -21.413422 -21.413422 21.946145 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.416628 -1.331697 0.303377 -0.001705 0.001467 -0.002394 + 2 C 0.159699 -0.056963 0.346518 -0.000673 0.002232 0.004502 + 3 H -3.057047 -1.621228 -1.667717 -0.004194 -0.001242 -0.003788 + 4 H -3.867089 -0.153714 1.212352 -0.002649 0.002057 -0.002153 + 5 H -2.321506 -3.174660 1.223464 0.002826 0.001852 -0.001402 + 6 C 2.373126 -1.221029 0.640557 0.001058 0.002339 -0.003835 + 7 H 2.510009 -3.200498 1.149873 -0.002314 0.000645 -0.000354 + 8 H 4.102377 -0.162786 0.255235 0.000405 0.005719 -0.005742 + 9 H -0.104347 2.094386 -2.745278 0.004776 -0.018673 0.006405 + 10 C 0.141579 2.567625 -0.741806 0.001155 0.000256 0.004351 + 11 H -1.408078 3.731982 -0.013609 0.000848 0.000909 0.004235 + 12 H 1.926976 3.583080 -0.487746 0.000468 0.002439 0.000175 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36419508559413 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 698.0 + Time prior to 1st pass: 698.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713874613 -2.76D+02 1.24D-07 1.55D-11 698.7 + d= 0,ls=0.0,diis 2 -156.3713874613 8.53D-13 6.97D-08 2.47D-11 699.1 + d= 0,ls=0.0,diis 3 -156.3713874613 -3.92D-12 1.10D-08 6.05D-13 699.4 + d= 0,ls=0.0,diis 4 -156.3713874613 1.14D-12 2.07D-09 9.74D-15 699.7 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 5 -156.3713874613 1.14D-13 1.86D-10 2.82D-17 699.9 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3713874613 -5.68D-14 9.28D-11 6.31D-18 700.2 + d= 0,ls=0.0,diis 7 -156.3713874613 -5.12D-13 9.54D-11 6.48D-18 700.5 + + + Total DFT energy = -156.371387461348 + One electron energy = -444.839106233484 + Coulomb energy = 193.685290955658 + Exchange-Corr. energy = -24.587384895264 + Nuclear repulsion energy = 119.369812711741 + + Numeric. integr. density = 31.999982419259 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010144D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985103 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.039698D-01 + MO Center= 5.0D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333308 2 C s 45 0.243801 10 C s + 6 0.233707 1 C s 30 0.197444 6 C s + 11 0.171227 2 C s 10 -0.162076 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.898787D-01 + MO Center= -6.7D-01, 6.7D-02, -7.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507153 1 C s 45 -0.406848 10 C s + 1 -0.166284 1 C s 2 0.157406 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783289D-01 + MO Center= 4.2D-01, 3.4D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414056 6 C s 45 -0.360801 10 C s + 6 -0.212671 1 C s 26 0.171130 6 C s + 25 -0.162580 6 C s 12 0.157386 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.187873D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468581 2 C s 30 -0.284211 6 C s + 45 -0.190893 10 C s 6 -0.185442 1 C s + 27 -0.183942 6 C px 43 -0.154483 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520395D-01 + MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.248963 6 C py 3 -0.173577 1 C px + 32 0.159363 6 C py 34 -0.159944 7 H s + 13 0.153656 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.431065D-01 + MO Center= 8.0D-02, -6.3D-02, 7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217132 1 C py 27 0.204455 6 C px + 12 -0.178125 2 C px 42 -0.171771 10 C px + 8 0.156424 1 C py 23 -0.155020 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.311112D-01 + MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.242651 10 C pz 5 0.219318 1 C pz + 48 0.178144 10 C pz 9 0.161080 1 C pz + 38 -0.156442 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.842568D-01 + MO Center= -8.8D-01, 3.2D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.282333 1 C pz 44 -0.242935 10 C pz + 9 0.226077 1 C pz 48 -0.194253 10 C pz + 19 -0.181542 3 H s 20 -0.167632 3 H s + 38 0.165295 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702165D-01 + MO Center= -2.9D-01, -3.5D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229852 1 C py 23 -0.192514 5 H s + 8 0.184909 1 C py 24 -0.181266 5 H s + 42 0.173853 10 C px 27 -0.171691 6 C px + 3 -0.158447 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.637886D-01 + MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.259247 10 C px 12 0.240293 2 C px + 46 -0.216383 10 C px 3 -0.181931 1 C px + 27 -0.181841 6 C px 51 -0.162121 12 H s + 52 -0.157381 12 H s 16 0.151216 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.335822D-01 + MO Center= 2.1D-01, -9.4D-02, 7.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.258938 2 C py 43 -0.242465 10 C py + 47 -0.187954 10 C py 3 -0.183621 1 C px + 17 0.177726 2 C py 4 -0.166978 1 C py + 28 -0.162175 6 C py 35 0.157830 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.410487D-01 + MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.364629 6 C pz 29 0.336575 6 C pz + 18 0.302587 2 C pz 14 0.294534 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.509467D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611413 6 C pz 18 0.580633 2 C pz + 14 0.356566 2 C pz 20 0.328834 3 H s + 29 -0.325304 6 C pz 39 0.308213 9 H s + 22 -0.207487 4 H s 17 0.196138 2 C py + 50 -0.190536 11 H s 32 -0.185737 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.184418D-01 + MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252132 1 C s 45 1.197748 10 C s + 52 -0.676937 12 H s 22 -0.665650 4 H s + 24 -0.662910 5 H s 30 0.653011 6 C s + 50 -0.631486 11 H s 20 -0.611779 3 H s + 39 -0.603187 9 H s 37 -0.557504 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.574703D-01 + MO Center= -1.7D-01, 4.0D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.865125 12 H s 46 0.824812 10 C px + 22 0.687738 4 H s 24 -0.688027 5 H s + 50 0.687910 11 H s 39 0.627547 9 H s + 37 -0.609999 8 H s 20 0.541995 3 H s + 8 -0.520015 1 C py 7 0.495693 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.669379D-01 + MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.057048 7 H s 37 -0.856102 8 H s + 32 0.747057 6 C py 24 0.671097 5 H s + 8 0.637956 1 C py 6 0.485259 1 C s + 45 -0.460865 10 C s 22 -0.423038 4 H s + 52 -0.390705 12 H s 50 0.388672 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.831810D-01 + MO Center= -7.6D-01, 2.4D-01, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.720050 1 C s 45 -1.576289 10 C s + 24 -0.874687 5 H s 39 0.845733 9 H s + 20 -0.818258 3 H s 50 0.712065 11 H s + 22 -0.695126 4 H s 52 0.688204 12 H s + 47 -0.285164 10 C py 7 -0.256496 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.880144D-01 + MO Center= 3.0D-01, -4.7D-02, -1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.296422 6 C s 37 -0.832349 8 H s + 39 0.809099 9 H s 35 -0.777476 7 H s + 45 -0.758868 10 C s 48 0.576311 10 C pz + 20 0.572964 3 H s 52 0.571142 12 H s + 22 -0.546179 4 H s 24 0.538466 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.999068D-01 + MO Center= -3.5D-01, -2.1D-01, 1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.202709 6 C s 9 -0.913266 1 C pz + 20 -0.889887 3 H s 22 0.875606 4 H s + 35 -0.761254 7 H s 37 -0.598899 8 H s + 45 -0.599296 10 C s 50 0.586189 11 H s + 48 -0.541235 10 C pz 52 0.476262 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.051628D-01 + MO Center= -8.1D-01, 7.5D-01, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.118033 11 H s 39 1.044031 9 H s + 48 0.952329 10 C pz 20 -0.892154 3 H s + 22 0.800573 4 H s 9 -0.764725 1 C pz + 47 0.412832 10 C py 45 0.319724 10 C s + 30 -0.296768 6 C s 52 -0.287110 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.343484D-01 + MO Center= 1.6D-01, 3.6D-02, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046584 12 H s 24 1.010635 5 H s + 46 0.868541 10 C px 35 -0.762270 7 H s + 8 0.745965 1 C py 37 0.713091 8 H s + 22 -0.616811 4 H s 50 0.559553 11 H s + 32 -0.510219 6 C py 45 0.506106 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.512373D-01 + MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.823089 2 C s 6 -1.112384 1 C s + 45 -1.031129 10 C s 7 -0.991976 1 C px + 47 0.995745 10 C py 30 -0.729915 6 C s + 16 -0.631970 2 C px 8 -0.518784 1 C py + 46 0.337283 10 C px 31 0.302549 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.445400D-01 + MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.905836 2 C py 32 -1.279587 6 C py + 7 1.268440 1 C px 47 1.243967 10 C py + 16 1.221925 2 C px 37 1.143101 8 H s + 45 -1.144434 10 C s 6 1.074335 1 C s + 35 -1.075609 7 H s 31 -0.655885 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.305685D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.888267 6 C s 16 2.681115 2 C px + 31 2.478318 6 C px 15 2.299049 2 C s + 17 -1.383020 2 C py 32 -1.310488 6 C py + 8 0.914893 1 C py 46 -0.791925 10 C px + 52 0.628394 12 H s 18 0.623737 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.507774D-01 + MO Center= -4.6D-01, 2.1D-01, -9.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616370 1 C py 46 -0.573293 10 C px + 4 -0.484733 1 C py 42 0.442393 10 C px + 23 0.371793 5 H s 51 0.348850 12 H s + 27 -0.339333 6 C px 47 -0.332799 10 C py + 43 0.271364 10 C py 15 -0.259924 2 C s + + + center of mass + -------------- + x = 0.01734319 y = 0.01184500 z = 0.04218150 + + moments of inertia (a.u.) + ------------------ + 207.974290042501 -12.967301228727 -11.333057100513 + -12.967301228727 225.301252710556 54.226485128435 + -11.333057100513 54.226485128435 372.259455887505 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172026 0.246404 0.246404 -0.664834 + 1 0 1 0 0.062195 -0.456255 -0.456255 0.974705 + 1 0 0 1 -0.111130 -0.401411 -0.401411 0.691692 + + 2 2 0 0 -19.017506 -72.605533 -72.605533 126.193561 + 2 1 1 0 0.182288 -4.476007 -4.476007 9.134303 + 2 1 0 1 -0.011641 -3.284710 -3.284710 6.557779 + 2 0 2 0 -19.124995 -67.779404 -67.779404 116.433812 + 2 0 1 1 -0.464980 16.818571 16.818571 -34.102122 + 2 0 0 2 -20.777285 -21.988059 -21.988059 23.198834 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385122 -1.363127 0.278049 -0.001200 0.000599 -0.000654 + 2 C 0.177101 -0.067573 0.190158 -0.000071 0.000915 0.003589 + 3 H -3.176886 -1.517042 -1.644346 -0.001955 -0.000493 -0.001972 + 4 H -3.745064 -0.260513 1.397189 -0.001817 0.001222 -0.000638 + 5 H -2.231301 -3.266746 1.067361 0.000957 0.000177 -0.000755 + 6 C 2.372293 -1.220505 0.641806 0.000972 0.000930 -0.000483 + 7 H 2.471854 -3.188092 1.215249 -0.001148 -0.000585 -0.000752 + 8 H 4.139793 -0.204407 0.358525 0.000503 0.003282 -0.003108 + 9 H -0.462707 2.435210 -2.819772 0.000784 -0.007083 0.000697 + 10 C 0.111611 2.597741 -0.829871 0.001348 -0.000925 0.002694 + 11 H -1.276276 3.770722 0.167736 0.000479 0.000337 0.000835 + 12 H 1.960460 3.526354 -0.731103 0.001148 0.001622 0.000549 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37138746134832 + neb: running bead 10 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 701.2 + Time prior to 1st pass: 701.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.903D+05 #integrals = 8.770D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3714385297 -2.75D+02 1.66D-03 7.08D-03 701.9 + d= 0,ls=0.0,diis 2 -156.3731633578 -1.72D-03 3.15D-04 9.39D-05 702.2 + d= 0,ls=0.0,diis 3 -156.3731765940 -1.32D-05 1.51D-04 7.76D-05 702.5 + d= 0,ls=0.0,diis 4 -156.3731864919 -9.90D-06 3.94D-05 4.07D-06 702.8 + d= 0,ls=0.0,diis 5 -156.3731869072 -4.15D-07 1.38D-05 1.17D-06 703.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3731870646 -1.57D-07 1.65D-06 4.85D-09 703.4 + d= 0,ls=0.0,diis 7 -156.3731870652 -6.02D-10 1.21D-06 1.26D-09 703.7 + + + Total DFT energy = -156.373187065166 + One electron energy = -444.004681327932 + Coulomb energy = 193.261663126685 + Exchange-Corr. energy = -24.576327135895 + Nuclear repulsion energy = 118.946158271975 + + Numeric. integr. density = 31.999998448360 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010258D+01 + MO Center= 1.3D+00, -6.4D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985106 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.014477D-01 + MO Center= 4.9D-02, -1.1D-02, 5.6D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333691 2 C s 6 0.238634 1 C s + 45 0.239505 10 C s 30 0.200505 6 C s + 11 0.171731 2 C s 10 -0.161950 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.894384D-01 + MO Center= -5.5D-01, 2.9D-01, -1.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.463417 1 C s 45 -0.460005 10 C s + 1 -0.151901 1 C s 40 0.150729 10 C s + + Vector 7 Occ=2.000000D+00 E=-6.776512D-01 + MO Center= 3.2D-01, -1.5D-01, 8.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416665 6 C s 45 -0.295997 10 C s + 6 -0.291852 1 C s 26 0.172260 6 C s + 12 0.167691 2 C px 25 -0.163389 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.201248D-01 + MO Center= 4.1D-01, -2.0D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464396 2 C s 30 -0.284615 6 C s + 45 -0.186050 10 C s 6 -0.184590 1 C s + 27 -0.183749 6 C px 43 -0.153416 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.510095D-01 + MO Center= 3.9D-01, -1.9D-01, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.230266 6 C py 3 -0.177082 1 C px + 13 0.173394 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.424057D-01 + MO Center= 1.1D-01, -4.5D-02, 2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.214094 1 C py 12 -0.201455 2 C px + 27 0.189533 6 C px 42 -0.190034 10 C px + 8 0.153875 1 C py 23 -0.150848 5 H s + 51 -0.150069 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.288395D-01 + MO Center= -6.8D-01, 3.7D-01, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.236902 1 C pz 44 0.237391 10 C pz + 9 0.175048 1 C pz 48 0.175472 10 C pz + 14 0.150008 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.840379D-01 + MO Center= -8.5D-01, 4.6D-01, -2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.264108 1 C pz 44 -0.263492 10 C pz + 9 0.211492 1 C pz 48 -0.210987 10 C pz + 21 0.162239 4 H s 19 -0.160945 3 H s + 38 0.161680 9 H s 49 -0.160714 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.688995D-01 + MO Center= -5.7D-02, -8.6D-03, -6.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.240852 10 C px 4 0.219024 1 C py + 46 0.189414 10 C px 23 -0.177584 5 H s + 8 0.173052 1 C py 51 0.171710 12 H s + 24 -0.168678 5 H s 52 0.163229 12 H s + 28 -0.162071 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.641593D-01 + MO Center= -1.5D-01, 1.4D-01, -6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.237064 2 C px 3 -0.209140 1 C px + 27 -0.209551 6 C px 42 -0.194121 10 C px + 46 -0.165169 10 C px 7 -0.163180 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.342679D-01 + MO Center= 2.3D-01, -1.1D-01, 5.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.244856 2 C py 43 -0.241286 10 C py + 3 -0.201096 1 C px 47 -0.188618 10 C py + 17 0.169921 2 C py 4 -0.156279 1 C py + 28 -0.155541 6 C py 7 -0.153929 1 C px + 35 0.153971 7 H s 37 -0.154016 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.416614D-01 + MO Center= 5.4D-01, -2.7D-01, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.357425 6 C pz 29 0.329976 6 C pz + 18 0.294646 2 C pz 14 0.292682 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.517202D-02 + MO Center= 4.8D-01, -2.4D-01, 1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.604231 6 C pz 18 0.582750 2 C pz + 14 0.354293 2 C pz 29 -0.325118 6 C pz + 22 -0.259058 4 H s 39 0.258831 9 H s + 20 0.257497 3 H s 50 -0.257648 11 H s + 32 -0.207252 6 C py 17 0.200053 2 C py + + Vector 18 Occ=0.000000D+00 E= 1.193040D-01 + MO Center= -2.7D-01, 1.6D-01, -8.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.233566 1 C s 45 1.230891 10 C s + 24 -0.694242 5 H s 52 -0.696115 12 H s + 30 0.662721 6 C s 20 -0.618318 3 H s + 22 -0.617644 4 H s 39 -0.616692 9 H s + 50 -0.616976 11 H s 37 -0.527955 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.573748D-01 + MO Center= -3.5D-01, 2.3D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.804411 10 C px 52 0.788184 12 H s + 24 0.766125 5 H s 39 -0.665248 9 H s + 22 -0.658370 4 H s 50 -0.657736 11 H s + 20 -0.652906 3 H s 8 0.589833 1 C py + 7 -0.487735 1 C px 37 0.462634 8 H s + + Vector 20 Occ=0.000000D+00 E= 1.648540D-01 + MO Center= 5.4D-01, -3.1D-01, 1.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.955156 7 H s 37 -0.944315 8 H s + 32 0.687818 6 C py 6 0.549614 1 C s + 8 0.547347 1 C py 45 -0.543350 10 C s + 24 0.522798 5 H s 52 -0.489133 12 H s + 46 0.411798 10 C px 31 0.407023 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.818556D-01 + MO Center= -6.7D-01, 3.7D-01, -2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.621486 1 C s 45 -1.628414 10 C s + 24 -0.813474 5 H s 52 0.810943 12 H s + 39 0.758046 9 H s 22 -0.752979 4 H s + 50 0.751266 11 H s 20 -0.744380 3 H s + 47 -0.349156 10 C py 7 -0.308424 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.930678D-01 + MO Center= 1.1D+00, -5.7D-01, 3.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.833927 6 C s 35 -1.086037 7 H s + 37 -1.086807 8 H s 6 -0.830129 1 C s + 45 -0.812468 10 C s 24 0.711871 5 H s + 52 0.713402 12 H s 16 -0.403279 2 C px + 31 0.315560 6 C px 46 -0.259418 10 C px + + Vector 23 Occ=0.000000D+00 E= 1.968434D-01 + MO Center= -9.5D-01, 5.1D-01, -2.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.936658 3 H s 22 -0.932784 4 H s + 39 0.931216 9 H s 50 -0.934849 11 H s + 9 0.922880 1 C pz 48 0.918673 10 C pz + 18 -0.539169 2 C pz 47 0.322465 10 C py + 8 0.317700 1 C py 5 0.265798 1 C pz + + Vector 24 Occ=0.000000D+00 E= 2.026310D-01 + MO Center= -1.0D+00, 5.6D-01, -3.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.989908 3 H s 50 0.991669 11 H s + 22 -0.982221 4 H s 39 -0.984563 9 H s + 9 0.885760 1 C pz 48 -0.886051 10 C pz + 47 -0.309184 10 C py 8 0.304986 1 C py + 5 0.231171 1 C pz 44 -0.230745 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.341943D-01 + MO Center= 1.6D-01, -8.4D-02, 4.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.050016 5 H s 52 -1.044016 12 H s + 46 0.893007 10 C px 35 -0.744343 7 H s + 37 0.739377 8 H s 8 0.636773 1 C py + 7 -0.604625 1 C px 32 -0.527228 6 C py + 22 -0.492048 4 H s 39 0.494346 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.464363D-01 + MO Center= -3.1D-01, 1.8D-01, -9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.811825 2 C s 45 -1.065916 10 C s + 6 -1.052512 1 C s 47 1.020550 10 C py + 7 -0.852372 1 C px 30 -0.709276 6 C s + 8 -0.654459 1 C py 16 -0.596977 2 C px + 48 -0.339071 10 C pz 31 0.319236 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.434942D-01 + MO Center= 2.0D-01, -8.5D-02, 4.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.935547 2 C py 7 1.287120 1 C px + 32 -1.227283 6 C py 47 1.215338 10 C py + 16 1.172216 2 C px 45 -1.115466 10 C s + 6 1.103805 1 C s 35 -1.102516 7 H s + 37 1.101162 8 H s 31 -0.736805 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.355509D-01 + MO Center= 1.0D+00, -5.2D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.830521 6 C s 16 2.616354 2 C px + 31 2.461527 6 C px 15 2.329076 2 C s + 17 -1.376423 2 C py 32 -1.290582 6 C py + 8 0.897341 1 C py 46 -0.787375 10 C px + 18 0.732366 2 C pz 33 0.687614 6 C pz + + Vector 29 Occ=0.000000D+00 E= 6.483998D-01 + MO Center= -4.7D-01, 2.5D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.647425 1 C py 46 -0.630518 10 C px + 4 -0.501944 1 C py 42 0.468034 10 C px + 23 0.361295 5 H s 51 0.358941 12 H s + 27 -0.301980 6 C px 47 -0.276311 10 C py + 15 -0.260072 2 C s 43 0.247814 10 C py + + + center of mass + -------------- + x = 0.02453613 y = 0.01084806 z = -0.00694558 + + moments of inertia (a.u.) + ------------------ + 214.695807612154 -13.013269353698 -13.365326059996 + -13.013269353698 224.215987798252 57.534372040373 + -13.365326059996 57.534372040373 374.022315435112 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.169142 0.143380 0.143380 -0.455902 + 1 0 1 0 0.087918 -0.455420 -0.455420 0.998757 + 1 0 0 1 -0.046865 0.261081 0.261081 -0.569028 + + 2 2 0 0 -19.041629 -71.696393 -71.696393 124.351156 + 2 1 1 0 0.166636 -4.494643 -4.494643 9.155922 + 2 1 0 1 0.130121 -3.954898 -3.954898 8.039916 + 2 0 2 0 -19.102081 -69.321445 -69.321445 119.540810 + 2 0 1 1 -0.603410 17.881812 17.881812 -36.367035 + 2 0 0 2 -20.690378 -22.619159 -22.619159 24.547940 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.349236 -1.400374 0.244156 -0.000251 -0.000674 0.000257 + 2 C 0.196309 -0.079349 0.041024 -0.000367 0.000484 -0.000196 + 3 H -3.296699 -1.444123 -1.607510 -0.000847 -0.000242 -0.001499 + 4 H -3.596114 -0.372781 1.554513 -0.000955 0.000784 0.001121 + 5 H -2.141948 -3.346483 0.921364 -0.000182 -0.001282 0.000311 + 6 C 2.366673 -1.218799 0.647818 0.000358 -0.000437 0.000189 + 7 H 2.412427 -3.161030 1.319636 -0.000146 -0.001356 0.000460 + 8 H 4.175849 -0.250414 0.494601 0.001944 0.001061 -0.000180 + 9 H -0.758703 2.705785 -2.797895 -0.000656 -0.000138 -0.001508 + 10 C 0.094505 2.631597 -0.902074 0.000150 -0.000201 0.000066 + 11 H -1.086317 3.794212 0.355487 -0.000844 0.000922 0.001059 + 12 H 1.986104 3.475134 -0.994770 0.001796 0.001081 -0.000079 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -156.37318706516635 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 1 -2.4571746741435248 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.4510877283072574 + i,c1(i)= 38 -1.2422620583272985 + i,c1(i)= 39 0.26818890272914780 + i,c1(i)= 40 -1.0332137020481700E-002 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.4510877283072574 + i,c1(i)= 38 -1.2422620583272985 + i,c1(i)= 39 0.26818890272914780 + i,c1(i)= 40 -1.0332137020481700E-002 + i,c1(i)= 41 0.25430938487264976 + i,c1(i)= 42 0.15110981062635831 + i,c1(i)= 37 -2.4510877283072574 + i,c1(i)= 38 -1.2422620583272985 + i,c1(i)= 41 0.25430938487264976 + i,c1(i)= 42 0.15110981062635831 + i,c1(i)= 43 -2.7467238836241838 + i,c1(i)= 44 -2.2656621148904250 + i,c1(i)= 45 -1.5210614785647876 + i,c1(i)= 46 -4.0693290161402906 + i,c1(i)= 47 5.6968466422540080E-004 + i,c1(i)= 39 0.26818890272914780 + i,c1(i)= 40 -1.0332137020481700E-002 + i,c1(i)= 41 0.25430938487264976 + i,c1(i)= 42 0.15110981062635831 + i,c1(i)= 43 -2.7467238836241838 + i,c1(i)= 43 -2.7467238836241838 + i,c1(i)= 44 -2.2656621148904250 + i,c1(i)= 45 -1.5210614785647876 + i,c1(i)= 46 -4.0693290161402906 + i,c1(i)= 47 5.6968466422540080E-004 + i,c1(i)= 48 0.58055093266416646 + i,c1(i)= 49 -2.3785730877751736 + i,c1(i)= 50 -2.6745736841945016 + i,c1(i)= 51 1.7687939464711946 + i,c1(i)= 52 2.3255340197542327 + i,c1(i)= 44 -2.2656621148904250 + i,c1(i)= 45 -1.5210614785647876 + i,c1(i)= 46 -4.0693290161402906 + i,c1(i)= 47 5.6968466422540080E-004 + i,c1(i)= 48 0.58055093266416646 + i,c1(i)= 48 0.58055093266416646 + i,c1(i)= 49 -2.3785730877751736 + i,c1(i)= 50 -2.6745736841945016 + i,c1(i)= 51 1.7687939464711946 + i,c1(i)= 52 2.3255340197542327 + i,c1(i)= 53 -1.3404340476956267 + i,c1(i)= 54 -0.20379779983691387 + i,c1(i)= 55 2.4574028284021168 + i,c1(i)= 56 -2.8471366192937069 + i,c1(i)= 57 1.2122096639196853 + i,c1(i)= 49 -2.3785730877751736 + i,c1(i)= 50 -2.6745736841945016 + i,c1(i)= 51 1.7687939464711946 + i,c1(i)= 53 -1.3404340476956267 + i,c1(i)= 54 -0.20379779983691387 + i,c1(i)= 55 2.4574028284021168 + i,c1(i)= 56 -2.8471366192937069 + i,c1(i)= 57 1.2122096639196853 + i,c1(i)= 58 4.0601212848582646 + i,c1(i)= 58 4.0601212848582646 + i,c1(i)= 59 -0.21602063406125832 + i,c1(i)= 60 -0.14194778598171096 + i,c1(i)= 61 2.1493050406436227 + i,c1(i)= 52 2.3255340197542327 + i,c1(i)= 53 -1.3404340476956267 + i,c1(i)= 54 -0.20379779983691387 + i,c1(i)= 55 2.4574028284021168 + i,c1(i)= 56 -2.8471366192937069 + i,c1(i)= 62 -2.2086636161369948 + i,c1(i)= 63 -2.0784587535392425 + i,c1(i)= 64 0.11228694554200749 + i,c1(i)= 57 1.2122096639196853 + i,c1(i)= 58 4.0601212848582646 + i,c1(i)= 59 -0.21602063406125832 + i,c1(i)= 60 -0.14194778598171096 + i,c1(i)= 61 2.1493050406436227 + i,c1(i)= 62 -2.2086636161369948 + i,c1(i)= 63 -2.0784587535392425 + i,c1(i)= 65 2.7668327590854975 + i,c1(i)= 66 3.4528315675106842E-002 + i,c1(i)= 67 -1.5632953849763622 + i,c1(i)= 68 3.9437375921457973 + i,c1(i)= 59 -0.21602063406125832 + i,c1(i)= 60 -0.14194778598171096 + i,c1(i)= 61 2.1493050406436227 + i,c1(i)= 62 -2.2086636161369948 + i,c1(i)= 64 0.11228694554200749 + i,c1(i)= 65 2.7668327590854975 + i,c1(i)= 66 3.4528315675106842E-002 + i,c1(i)= 67 -1.5632953849763622 + i,c1(i)= 68 3.9437375921457973 + i,c1(i)= 69 0.11794887444861341 + i,c1(i)= 70 1.9304238347417271 + i,c1(i)= 71 3.6884080693319885 + i,c1(i)= 63 -2.0784587535392425 + i,c1(i)= 64 0.11228694554200749 + i,c1(i)= 69 0.11794887444861341 + i,c1(i)= 70 1.9304238347417271 + i,c1(i)= 72 -0.23137126737390204 + i,c1(i)= 73 -2.4472485246167839 + i,c1(i)= 74 -1.2788887311806958 + i,c1(i)= 75 0.30167543140924286 + i,c1(i)= 76 -3.2265522209770844E-002 + i,c1(i)= 65 2.7668327590854975 + i,c1(i)= 66 3.4528315675106842E-002 + i,c1(i)= 67 -1.5632953849763622 + i,c1(i)= 68 3.9437375921457973 + i,c1(i)= 69 0.11794887444861341 + i,c1(i)= 71 3.6884080693319885 + i,c1(i)= 72 -0.23137126737390204 + i,c1(i)= 73 -2.4472485246167839 + i,c1(i)= 74 -1.2788887311806958 + i,c1(i)= 75 0.30167543140924286 + i,c1(i)= 77 0.26940802516509144 + i,c1(i)= 78 0.30342850674293426 + i,c1(i)= 79 -2.7742957142711400 + i,c1(i)= 80 -2.1173170698892285 + i,c1(i)= 81 -1.5855019980660585 + i,c1(i)= 70 1.9304238347417271 + i,c1(i)= 71 3.6884080693319885 + i,c1(i)= 72 -0.23137126737390204 + i,c1(i)= 73 -2.4472485246167839 + i,c1(i)= 74 -1.2788887311806958 + i,c1(i)= 76 -3.2265522209770844E-002 + i,c1(i)= 77 0.26940802516509144 + i,c1(i)= 78 0.30342850674293426 + i,c1(i)= 79 -2.7742957142711400 + i,c1(i)= 80 -2.1173170698892285 + i,c1(i)= 82 -4.0619002294741851 + i,c1(i)= 83 -8.5761156470534131E-002 + i,c1(i)= 84 0.76425908835829603 + i,c1(i)= 85 -2.3296459253041477 + i,c1(i)= 75 0.30167543140924286 + i,c1(i)= 76 -3.2265522209770844E-002 + i,c1(i)= 77 0.26940802516509144 + i,c1(i)= 81 -1.5855019980660585 + i,c1(i)= 82 -4.0619002294741851 + i,c1(i)= 83 -8.5761156470534131E-002 + i,c1(i)= 84 0.76425908835829603 + i,c1(i)= 86 -2.8730013016741704 + i,c1(i)= 87 1.6273050199249437 + i,c1(i)= 88 2.3036595167466816 + i,c1(i)= 78 0.30342850674293426 + i,c1(i)= 79 -2.7742957142711400 + i,c1(i)= 80 -2.1173170698892285 + i,c1(i)= 85 -2.3296459253041477 + i,c1(i)= 86 -2.8730013016741704 + i,c1(i)= 87 1.6273050199249437 + i,c1(i)= 89 -1.2827154368313045 + i,c1(i)= 90 -0.13658594273722388 + i,c1(i)= 91 2.3813337858481574 + i,c1(i)= 92 -2.9887265694878780 + i,c1(i)= 93 1.0354858092253258 + i,c1(i)= 81 -1.5855019980660585 + i,c1(i)= 82 -4.0619002294741851 + i,c1(i)= 83 -8.5761156470534131E-002 + i,c1(i)= 84 0.76425908835829603 + i,c1(i)= 88 2.3036595167466816 + i,c1(i)= 89 -1.2827154368313045 + i,c1(i)= 90 -0.13658594273722388 + i,c1(i)= 91 2.3813337858481574 + i,c1(i)= 92 -2.9887265694878780 + i,c1(i)= 94 4.0588977872434135 + i,c1(i)= 95 -0.21769065687827996 + i,c1(i)= 96 0.10467768799569173 + i,c1(i)= 97 2.0430524052206072 + i,c1(i)= 85 -2.3296459253041477 + i,c1(i)= 86 -2.8730013016741704 + i,c1(i)= 87 1.6273050199249437 + i,c1(i)= 88 2.3036595167466816 + i,c1(i)= 93 1.0354858092253258 + i,c1(i)= 94 4.0588977872434135 + i,c1(i)= 95 -0.21769065687827996 + i,c1(i)= 96 0.10467768799569173 + i,c1(i)= 98 -1.7224046661292245 + i,c1(i)= 99 -2.1413622476314478 + i,c1(i)= 100 0.11243270545348943 + i,c1(i)= 101 2.7670994393604080 + i,c1(i)= 102 3.3844555982218208E-002 + i,c1(i)= 89 -1.2827154368313045 + i,c1(i)= 90 -0.13658594273722388 + i,c1(i)= 91 2.3813337858481574 + i,c1(i)= 92 -2.9887265694878780 + i,c1(i)= 93 1.0354858092253258 + i,c1(i)= 97 2.0430524052206072 + i,c1(i)= 98 -1.7224046661292245 + i,c1(i)= 99 -2.1413622476314478 + i,c1(i)= 100 0.11243270545348943 + i,c1(i)= 101 2.7670994393604080 + i,c1(i)= 103 -1.5456839103735085 + i,c1(i)= 104 3.9656131867864777 + i,c1(i)= 105 4.8550481922625913E-002 + i,c1(i)= 94 4.0588977872434135 + i,c1(i)= 95 -0.21769065687827996 + i,c1(i)= 102 3.3844555982218208E-002 + i,c1(i)= 103 -1.5456839103735085 + i,c1(i)= 106 1.9603402057730943 + i,c1(i)= 107 3.6121916393903057 + i,c1(i)= 108 -0.31481543121227618 + i,c1(i)= 109 -2.4371268030004294 + i,c1(i)= 110 -1.2976300479320804 + i,c1(i)= 96 0.10467768799569173 + i,c1(i)= 97 2.0430524052206072 + i,c1(i)= 98 -1.7224046661292245 + i,c1(i)= 99 -2.1413622476314478 + i,c1(i)= 100 0.11243270545348943 + i,c1(i)= 104 3.9656131867864777 + i,c1(i)= 105 4.8550481922625913E-002 + i,c1(i)= 106 1.9603402057730943 + i,c1(i)= 107 3.6121916393903057 + i,c1(i)= 108 -0.31481543121227618 + i,c1(i)= 111 0.29966795677604113 + i,c1(i)= 112 -4.7965240194338968E-002 + i,c1(i)= 113 0.29710587773586228 + i,c1(i)= 114 0.39014945132469786 + i,c1(i)= 101 2.7670994393604080 + i,c1(i)= 102 3.3844555982218208E-002 + i,c1(i)= 103 -1.5456839103735085 + i,c1(i)= 109 -2.4371268030004294 + i,c1(i)= 110 -1.2976300479320804 + i,c1(i)= 111 0.29966795677604113 + i,c1(i)= 112 -4.7965240194338968E-002 + i,c1(i)= 115 -2.8749767201549576 + i,c1(i)= 116 -1.9612240881491971 + i,c1(i)= 117 -1.6392330495409786 + i,c1(i)= 118 -4.0032472300441038 + i,c1(i)= 104 3.9656131867864777 + i,c1(i)= 105 4.8550481922625913E-002 + i,c1(i)= 106 1.9603402057730943 + i,c1(i)= 107 3.6121916393903057 + i,c1(i)= 113 0.29710587773586228 + i,c1(i)= 114 0.39014945132469786 + i,c1(i)= 115 -2.8749767201549576 + i,c1(i)= 116 -1.9612240881491971 + i,c1(i)= 119 -0.14040193367458306 + i,c1(i)= 120 0.95427927851308270 + i,c1(i)= 108 -0.31481543121227618 + i,c1(i)= 109 -2.4371268030004294 + i,c1(i)= 117 -1.6392330495409786 + i,c1(i)= 118 -4.0032472300441038 + i,c1(i)= 119 -0.14040193367458306 + i,c1(i)= 120 0.95427927851308270 + i,c1(i)= 121 -2.2593260373254234 + i,c1(i)= 122 -3.0082554559399100 + i,c1(i)= 123 1.4652483495115849 + i,c1(i)= 121 -2.2593260373254234 + i,c1(i)= 122 -3.0082554559399100 + i,c1(i)= 123 1.4652483495115849 + i,c1(i)= 124 2.3091977469262885 + i,c1(i)= 125 -1.2245048847554045 + i,c1(i)= 110 -1.2976300479320804 + i,c1(i)= 111 0.29966795677604113 + i,c1(i)= 112 -4.7965240194338968E-002 + i,c1(i)= 113 0.29710587773586228 + i,c1(i)= 114 0.39014945132469786 + i,c1(i)= 126 -7.0654766496680149E-002 + i,c1(i)= 127 2.3474431875088797 + i,c1(i)= 124 2.3091977469262885 + i,c1(i)= 125 -1.2245048847554045 + i,c1(i)= 128 -3.0472748799093741 + i,c1(i)= 129 0.96145167745624593 + i,c1(i)= 130 4.0706541363061195 + i,c1(i)= 131 -0.20766673785241885 + i,c1(i)= 132 0.30790725984795153 + i,c1(i)= 133 1.7151348677755667 + i,c1(i)= 115 -2.8749767201549576 + i,c1(i)= 116 -1.9612240881491971 + i,c1(i)= 117 -1.6392330495409786 + i,c1(i)= 118 -4.0032472300441038 + i,c1(i)= 119 -0.14040193367458306 + i,c1(i)= 120 0.95427927851308270 + i,c1(i)= 121 -2.2593260373254234 + i,c1(i)= 126 -7.0654766496680149E-002 + i,c1(i)= 127 2.3474431875088797 + i,c1(i)= 128 -3.0472748799093741 + i,c1(i)= 129 0.96145167745624593 + i,c1(i)= 130 4.0706541363061195 + i,c1(i)= 131 -0.20766673785241885 + i,c1(i)= 132 0.30790725984795153 + i,c1(i)= 134 -0.94179436188978638 + i,c1(i)= 135 -2.0549842735511969 + i,c1(i)= 136 0.10213052972353359 + i,c1(i)= 122 -3.0082554559399100 + i,c1(i)= 123 1.4652483495115849 + i,c1(i)= 133 1.7151348677755667 + i,c1(i)= 134 -0.94179436188978638 + i,c1(i)= 137 2.7757589423551403 + i,c1(i)= 138 -3.1978443352477633E-002 + i,c1(i)= 139 -1.5456714804848020 + i,c1(i)= 140 3.9654507461469928 + i,c1(i)= 141 4.8458913906605727E-002 + i,c1(i)= 124 2.3091977469262885 + i,c1(i)= 125 -1.2245048847554045 + i,c1(i)= 126 -7.0654766496680149E-002 + i,c1(i)= 127 2.3474431875088797 + i,c1(i)= 128 -3.0472748799093741 + i,c1(i)= 135 -2.0549842735511969 + i,c1(i)= 136 0.10213052972353359 + i,c1(i)= 137 2.7757589423551403 + i,c1(i)= 138 -3.1978443352477633E-002 + i,c1(i)= 139 -1.5456714804848020 + i,c1(i)= 142 1.9680446678689043 + i,c1(i)= 143 3.6025568883172374 + i,c1(i)= 144 -0.35380325166166432 + i,c1(i)= 145 -2.4379203502979450 + i,c1(i)= 129 0.96145167745624593 + i,c1(i)= 130 4.0706541363061195 + i,c1(i)= 131 -0.20766673785241885 + i,c1(i)= 140 3.9654507461469928 + i,c1(i)= 141 4.8458913906605727E-002 + i,c1(i)= 142 1.9680446678689043 + i,c1(i)= 143 3.6025568883172374 + i,c1(i)= 146 -1.3042418976547907 + i,c1(i)= 147 0.29328018983285187 + i,c1(i)= 132 0.30790725984795153 + i,c1(i)= 133 1.7151348677755667 + i,c1(i)= 134 -0.94179436188978638 + i,c1(i)= 144 -0.35380325166166432 + i,c1(i)= 145 -2.4379203502979450 + i,c1(i)= 148 2.1840040944706100E-002 + i,c1(i)= 149 0.21596208027318339 + i,c1(i)= 150 0.26536786457806794 + i,c1(i)= 151 -2.9903209731571172 + i,c1(i)= 152 -1.9249262766777024 + i,c1(i)= 153 -1.6165013069146084 + i,c1(i)= 154 -3.9356644131561604 + i,c1(i)= 135 -2.0549842735511969 + i,c1(i)= 136 0.10213052972353359 + i,c1(i)= 137 2.7757589423551403 + i,c1(i)= 138 -3.1978443352477633E-002 + i,c1(i)= 139 -1.5456714804848020 + i,c1(i)= 146 -1.3042418976547907 + i,c1(i)= 147 0.29328018983285187 + i,c1(i)= 148 2.1840040944706100E-002 + i,c1(i)= 149 0.21596208027318339 + i,c1(i)= 150 0.26536786457806794 + i,c1(i)= 151 -2.9903209731571172 + i,c1(i)= 152 -1.9249262766777024 + i,c1(i)= 155 -0.10031103742409569 + i,c1(i)= 156 1.0334959053454824 + i,c1(i)= 157 -2.2609914614245401 + i,c1(i)= 158 -3.0064682726981271 + i,c1(i)= 140 3.9654507461469928 + i,c1(i)= 141 4.8458913906605727E-002 + i,c1(i)= 142 1.9680446678689043 + i,c1(i)= 143 3.6025568883172374 + i,c1(i)= 153 -1.6165013069146084 + i,c1(i)= 154 -3.9356644131561604 + i,c1(i)= 155 -0.10031103742409569 + i,c1(i)= 156 1.0334959053454824 + i,c1(i)= 159 1.4620800205111304 + i,c1(i)= 160 2.3723207109335189 + i,c1(i)= 144 -0.35380325166166432 + i,c1(i)= 145 -2.4379203502979450 + i,c1(i)= 157 -2.2609914614245401 + i,c1(i)= 158 -3.0064682726981271 + i,c1(i)= 161 -1.2818372320096767 + i,c1(i)= 162 0.11729445921460514 + i,c1(i)= 163 2.3891924028670757 + i,c1(i)= 164 -3.1288140521922116 + i,c1(i)= 165 1.1014664843687663 + i,c1(i)= 166 4.1171982128369029 + i,c1(i)= 146 -1.3042418976547907 + i,c1(i)= 147 0.29328018983285187 + i,c1(i)= 148 2.1840040944706100E-002 + i,c1(i)= 149 0.21596208027318339 + i,c1(i)= 150 0.26536786457806794 + i,c1(i)= 159 1.4620800205111304 + i,c1(i)= 160 2.3723207109335189 + i,c1(i)= 161 -1.2818372320096767 + i,c1(i)= 162 0.11729445921460514 + i,c1(i)= 163 2.3891924028670757 + i,c1(i)= 167 -0.20508781536813028 + i,c1(i)= 168 0.30194354202484291 + i,c1(i)= 151 -2.9903209731571172 + i,c1(i)= 152 -1.9249262766777024 + i,c1(i)= 164 -3.1288140521922116 + i,c1(i)= 165 1.1014664843687663 + i,c1(i)= 166 4.1171982128369029 + i,c1(i)= 169 1.1216833377232276 + i,c1(i)= 170 -0.17985269273748919 + i,c1(i)= 171 -2.0379689207190150 + i,c1(i)= 172 0.10075922339323824 + i,c1(i)= 173 2.7582501956765646 + i,c1(i)= 153 -1.6165013069146084 + i,c1(i)= 154 -3.9356644131561604 + i,c1(i)= 155 -0.10031103742409569 + i,c1(i)= 156 1.0334959053454824 + i,c1(i)= 157 -2.2609914614245401 + i,c1(i)= 167 -0.20508781536813028 + i,c1(i)= 168 0.30194354202484291 + i,c1(i)= 169 1.1216833377232276 + i,c1(i)= 170 -0.17985269273748919 + i,c1(i)= 171 -2.0379689207190150 + i,c1(i)= 174 -0.20993587435655378 + i,c1(i)= 175 -1.5504119969276022 + i,c1(i)= 176 3.8985491941855304 + i,c1(i)= 158 -3.0064682726981271 + i,c1(i)= 159 1.4620800205111304 + i,c1(i)= 172 0.10075922339323824 + i,c1(i)= 173 2.7582501956765646 + i,c1(i)= 177 6.3452041712917628E-002 + i,c1(i)= 178 1.9556997716227991 + i,c1(i)= 179 3.6408213381488963 + i,c1(i)= 180 -0.34319273221358293 + i,c1(i)= 181 -2.4307605462942456 + i,c1(i)= 182 -1.3164099170643999 + i,c1(i)= 160 2.3723207109335189 + i,c1(i)= 161 -1.2818372320096767 + i,c1(i)= 162 0.11729445921460514 + i,c1(i)= 163 2.3891924028670757 + i,c1(i)= 164 -3.1288140521922116 + i,c1(i)= 165 1.1014664843687663 + i,c1(i)= 174 -0.20993587435655378 + i,c1(i)= 175 -1.5504119969276022 + i,c1(i)= 176 3.8985491941855304 + i,c1(i)= 177 6.3452041712917628E-002 + i,c1(i)= 178 1.9556997716227991 + i,c1(i)= 179 3.6408213381488963 + i,c1(i)= 183 0.29513735097466420 + i,c1(i)= 184 0.14026777807065544 + i,c1(i)= 185 9.5749090777663484E-003 + i,c1(i)= 186 0.28944798861691495 + i,c1(i)= 166 4.1171982128369029 + i,c1(i)= 167 -0.20508781536813028 + i,c1(i)= 168 0.30194354202484291 + i,c1(i)= 180 -0.34319273221358293 + i,c1(i)= 181 -2.4307605462942456 + i,c1(i)= 182 -1.3164099170643999 + i,c1(i)= 183 0.29513735097466420 + i,c1(i)= 169 1.1216833377232276 + i,c1(i)= 170 -0.17985269273748919 + i,c1(i)= 184 0.14026777807065544 + i,c1(i)= 185 9.5749090777663484E-003 + i,c1(i)= 187 -3.0040713281442719 + i,c1(i)= 188 -1.8998531860147310 + i,c1(i)= 189 -1.6190210965393903 + i,c1(i)= 190 -3.9190297217952410 + i,c1(i)= 191 -7.5176660754496180E-002 + i,c1(i)= 192 1.0274716021597101 + i,c1(i)= 193 -2.2925531862875212 + i,c1(i)= 194 -3.0060601007967782 + i,c1(i)= 171 -2.0379689207190150 + i,c1(i)= 172 0.10075922339323824 + i,c1(i)= 173 2.7582501956765646 + i,c1(i)= 174 -0.20993587435655378 + i,c1(i)= 175 -1.5504119969276022 + i,c1(i)= 186 0.28944798861691495 + i,c1(i)= 187 -3.0040713281442719 + i,c1(i)= 188 -1.8998531860147310 + i,c1(i)= 189 -1.6190210965393903 + i,c1(i)= 190 -3.9190297217952410 + i,c1(i)= 191 -7.5176660754496180E-002 + i,c1(i)= 195 1.4647115634138661 + i,c1(i)= 196 2.3864418427316458 + i,c1(i)= 176 3.8985491941855304 + i,c1(i)= 177 6.3452041712917628E-002 + i,c1(i)= 178 1.9556997716227991 + i,c1(i)= 192 1.0274716021597101 + i,c1(i)= 193 -2.2925531862875212 + i,c1(i)= 197 -1.2830263967960609 + i,c1(i)= 198 0.40055455093467729 + i,c1(i)= 199 2.4496882467060010 + i,c1(i)= 200 -3.1674960460566659 + i,c1(i)= 201 1.1462602713917300 + i,c1(i)= 179 3.6408213381488963 + i,c1(i)= 180 -0.34319273221358293 + i,c1(i)= 181 -2.4307605462942456 + i,c1(i)= 182 -1.3164099170643999 + i,c1(i)= 194 -3.0060601007967782 + i,c1(i)= 195 1.4647115634138661 + i,c1(i)= 196 2.3864418427316458 + i,c1(i)= 197 -1.2830263967960609 + i,c1(i)= 198 0.40055455093467729 + i,c1(i)= 202 4.1174847949187896 + i,c1(i)= 203 -0.18050359555502402 + i,c1(i)= 204 0.23849000901784137 + i,c1(i)= 183 0.29513735097466420 + i,c1(i)= 184 0.14026777807065544 + i,c1(i)= 199 2.4496882467060010 + i,c1(i)= 200 -3.1674960460566659 + i,c1(i)= 201 1.1462602713917300 + i,c1(i)= 205 0.68989337322178590 + i,c1(i)= 206 0.58010242392760547 + i,c1(i)= 207 -2.1486861857238018 + i,c1(i)= 208 0.12884450951614981 + i,c1(i)= 209 2.6891421626697682 + i,c1(i)= 210 -0.47587779952832632 + i,c1(i)= 185 9.5749090777663484E-003 + i,c1(i)= 186 0.28944798861691495 + i,c1(i)= 187 -3.0040713281442719 + i,c1(i)= 188 -1.8998531860147310 + i,c1(i)= 189 -1.6190210965393903 + i,c1(i)= 190 -3.9190297217952410 + i,c1(i)= 202 4.1174847949187896 + i,c1(i)= 203 -0.18050359555502402 + i,c1(i)= 204 0.23849000901784137 + i,c1(i)= 205 0.68989337322178590 + i,c1(i)= 206 0.58010242392760547 + i,c1(i)= 207 -2.1486861857238018 + i,c1(i)= 191 -7.5176660754496180E-002 + i,c1(i)= 192 1.0274716021597101 + i,c1(i)= 208 0.12884450951614981 + i,c1(i)= 209 2.6891421626697682 + i,c1(i)= 211 -1.5464484792862854 + i,c1(i)= 212 3.8190065780261677 + i,c1(i)= 213 4.2402826182406352E-002 + i,c1(i)= 214 1.9260052563915757 + i,c1(i)= 215 3.6705783526899687 + i,c1(i)= 216 -0.28618192956111066 + i,c1(i)= 217 -2.4246465311358310 + i,c1(i)= 193 -2.2925531862875212 + i,c1(i)= 194 -3.0060601007967782 + i,c1(i)= 195 1.4647115634138661 + i,c1(i)= 196 2.3864418427316458 + i,c1(i)= 210 -0.47587779952832632 + i,c1(i)= 211 -1.5464484792862854 + i,c1(i)= 212 3.8190065780261677 + i,c1(i)= 213 4.2402826182406352E-002 + i,c1(i)= 214 1.9260052563915757 + i,c1(i)= 218 -1.3170927835813651 + i,c1(i)= 219 0.30214466772310805 + i,c1(i)= 220 0.16051668594522420 + i,c1(i)= 221 -6.4527524107213727E-002 + i,c1(i)= 222 0.44155964551592725 + i,c1(i)= 197 -1.2830263967960609 + i,c1(i)= 198 0.40055455093467729 + i,c1(i)= 199 2.4496882467060010 + i,c1(i)= 200 -3.1674960460566659 + i,c1(i)= 215 3.6705783526899687 + i,c1(i)= 216 -0.28618192956111066 + i,c1(i)= 217 -2.4246465311358310 + i,c1(i)= 218 -1.3170927835813651 + i,c1(i)= 223 -2.9728424238468407 + i,c1(i)= 224 -1.7904083311505028 + i,c1(i)= 201 1.1462602713917300 + i,c1(i)= 202 4.1174847949187896 + i,c1(i)= 203 -0.18050359555502402 + i,c1(i)= 219 0.30214466772310805 + i,c1(i)= 220 0.16051668594522420 + i,c1(i)= 221 -6.4527524107213727E-002 + i,c1(i)= 225 -1.6633757267855045 + i,c1(i)= 226 -3.9203097150485036 + i,c1(i)= 227 -7.2835591398497990E-002 + i,c1(i)= 228 1.0292620460541730 + i,c1(i)= 229 -2.3510167746643109 + i,c1(i)= 230 -3.0602537557305936 + i,c1(i)= 204 0.23849000901784137 + i,c1(i)= 205 0.68989337322178590 + i,c1(i)= 206 0.58010242392760547 + i,c1(i)= 207 -2.1486861857238018 + i,c1(i)= 208 0.12884450951614981 + i,c1(i)= 222 0.44155964551592725 + i,c1(i)= 223 -2.9728424238468407 + i,c1(i)= 224 -1.7904083311505028 + i,c1(i)= 225 -1.6633757267855045 + i,c1(i)= 226 -3.9203097150485036 + i,c1(i)= 227 -7.2835591398497990E-002 + i,c1(i)= 228 1.0292620460541730 + i,c1(i)= 229 -2.3510167746643109 + i,c1(i)= 231 1.3872274122856769 + i,c1(i)= 232 2.3804545979063172 + i,c1(i)= 233 -1.2503033443708389 + i,c1(i)= 234 0.57887924599480356 + i,c1(i)= 235 2.5104364597899029 + i,c1(i)= 209 2.6891421626697682 + i,c1(i)= 210 -0.47587779952832632 + i,c1(i)= 211 -1.5464484792862854 + i,c1(i)= 212 3.8190065780261677 + i,c1(i)= 213 4.2402826182406352E-002 + i,c1(i)= 236 -3.2001238272911761 + i,c1(i)= 237 1.1497893009835716 + i,c1(i)= 230 -3.0602537557305936 + i,c1(i)= 231 1.3872274122856769 + i,c1(i)= 232 2.3804545979063172 + i,c1(i)= 233 -1.2503033443708389 + i,c1(i)= 234 0.57887924599480356 + i,c1(i)= 238 4.0980328951394593 + i,c1(i)= 239 -0.15849251345313520 + i,c1(i)= 240 0.22147395964867256 + i,c1(i)= 241 0.35955196302654219 + i,c1(i)= 214 1.9260052563915757 + i,c1(i)= 215 3.6705783526899687 + i,c1(i)= 216 -0.28618192956111066 + i,c1(i)= 217 -2.4246465311358310 + i,c1(i)= 218 -1.3170927835813651 + i,c1(i)= 235 2.5104364597899029 + i,c1(i)= 236 -3.2001238272911761 + i,c1(i)= 237 1.1497893009835716 + i,c1(i)= 238 4.0980328951394593 + i,c1(i)= 242 1.4490290145261668 + i,c1(i)= 243 -2.4128873238065514 + i,c1(i)= 244 0.17351097300959789 + i,c1(i)= 245 2.5630996143800626 + i,c1(i)= 219 0.30214466772310805 + i,c1(i)= 220 0.16051668594522420 + i,c1(i)= 221 -6.4527524107213727E-002 + i,c1(i)= 222 0.44155964551592725 + i,c1(i)= 239 -0.15849251345313520 + i,c1(i)= 240 0.22147395964867256 + i,c1(i)= 241 0.35955196302654219 + i,c1(i)= 242 1.4490290145261668 + i,c1(i)= 246 -0.64263113067460109 + i,c1(i)= 247 -1.4760085567223402 + i,c1(i)= 248 3.7147722998366675 + i,c1(i)= 249 -6.3557630531316175E-002 + i,c1(i)= 223 -2.9728424238468407 + i,c1(i)= 224 -1.7904083311505028 + i,c1(i)= 225 -1.6633757267855045 + i,c1(i)= 243 -2.4128873238065514 + i,c1(i)= 244 0.17351097300959789 + i,c1(i)= 245 2.5630996143800626 + i,c1(i)= 246 -0.64263113067460109 + i,c1(i)= 250 1.9038761778428694 + i,c1(i)= 251 3.6356721971893609 + i,c1(i)= 252 -0.27436020650400400 + i,c1(i)= 226 -3.9203097150485036 + i,c1(i)= 227 -7.2835591398497990E-002 + i,c1(i)= 228 1.0292620460541730 + i,c1(i)= 247 -1.4760085567223402 + i,c1(i)= 248 3.7147722998366675 + i,c1(i)= 253 -2.4166275051182073 + i,c1(i)= 254 -1.3316970423106733 + i,c1(i)= 255 0.30337715383985336 + i,c1(i)= 256 0.15969934487034962 + i,c1(i)= 257 -5.6963475838745017E-002 + i,c1(i)= 258 0.34651847614104497 + i,c1(i)= 229 -2.3510167746643109 + i,c1(i)= 230 -3.0602537557305936 + i,c1(i)= 231 1.3872274122856769 + i,c1(i)= 232 2.3804545979063172 + i,c1(i)= 233 -1.2503033443708389 + i,c1(i)= 249 -6.3557630531316175E-002 + i,c1(i)= 250 1.9038761778428694 + i,c1(i)= 251 3.6356721971893609 + i,c1(i)= 252 -0.27436020650400400 + i,c1(i)= 253 -2.4166275051182073 + i,c1(i)= 254 -1.3316970423106733 + i,c1(i)= 259 -3.0570470534447751 + i,c1(i)= 260 -1.6212275686376385 + i,c1(i)= 261 -1.6677171514793783 + i,c1(i)= 234 0.57887924599480356 + i,c1(i)= 235 2.5104364597899029 + i,c1(i)= 236 -3.2001238272911761 + i,c1(i)= 255 0.30337715383985336 + i,c1(i)= 256 0.15969934487034962 + i,c1(i)= 257 -5.6963475838745017E-002 + i,c1(i)= 262 -3.8670885810305871 + i,c1(i)= 263 -0.15371416193295834 + i,c1(i)= 264 1.2123524004002759 + i,c1(i)= 265 -2.3215060736908026 + i,c1(i)= 266 -3.1746601635683760 + i,c1(i)= 237 1.1497893009835716 + i,c1(i)= 238 4.0980328951394593 + i,c1(i)= 239 -0.15849251345313520 + i,c1(i)= 240 0.22147395964867256 + i,c1(i)= 258 0.34651847614104497 + i,c1(i)= 259 -3.0570470534447751 + i,c1(i)= 260 -1.6212275686376385 + i,c1(i)= 261 -1.6677171514793783 + i,c1(i)= 262 -3.8670885810305871 + i,c1(i)= 267 1.2234637763316307 + i,c1(i)= 268 2.3731258171590714 + i,c1(i)= 241 0.35955196302654219 + i,c1(i)= 242 1.4490290145261668 + i,c1(i)= 263 -0.15371416193295834 + i,c1(i)= 264 1.2123524004002759 + i,c1(i)= 269 -1.2210286307464553 + i,c1(i)= 270 0.64055696100128956 + i,c1(i)= 271 2.5100093031679247 + i,c1(i)= 272 -3.2004981527055194 + i,c1(i)= 273 1.1498730313083048 + i,c1(i)= 243 -2.4128873238065514 + i,c1(i)= 244 0.17351097300959789 + i,c1(i)= 245 2.5630996143800626 + i,c1(i)= 246 -0.64263113067460109 + i,c1(i)= 247 -1.4760085567223402 + i,c1(i)= 265 -2.3215060736908026 + i,c1(i)= 266 -3.1746601635683760 + i,c1(i)= 267 1.2234637763316307 + i,c1(i)= 268 2.3731258171590714 + i,c1(i)= 269 -1.2210286307464553 + i,c1(i)= 274 4.1023766920455635 + i,c1(i)= 275 -0.16278620080049755 + i,c1(i)= 276 0.25523486421133279 + i,c1(i)= 248 3.7147722998366675 + i,c1(i)= 249 -6.3557630531316175E-002 + i,c1(i)= 270 0.64055696100128956 + i,c1(i)= 271 2.5100093031679247 + i,c1(i)= 272 -3.2004981527055194 + i,c1(i)= 277 -0.10434749896502157 + i,c1(i)= 278 2.0943859277095798 + i,c1(i)= 279 -2.7452780515204820 + i,c1(i)= 280 0.14157916319219827 + i,c1(i)= 281 2.5676250287853222 + i,c1(i)= 282 -0.74180649958035971 + i,c1(i)= 250 1.9038761778428694 + i,c1(i)= 251 3.6356721971893609 + i,c1(i)= 252 -0.27436020650400400 + i,c1(i)= 253 -2.4166275051182073 + i,c1(i)= 254 -1.3316970423106733 + i,c1(i)= 255 0.30337715383985336 + i,c1(i)= 273 1.1498730313083048 + i,c1(i)= 274 4.1023766920455635 + i,c1(i)= 275 -0.16278620080049755 + i,c1(i)= 276 0.25523486421133279 + i,c1(i)= 277 -0.10434749896502157 + i,c1(i)= 278 2.0943859277095798 + i,c1(i)= 283 -1.4080777292435953 + i,c1(i)= 284 3.7319821140013683 + i,c1(i)= 285 -1.3609153733605711E-002 + i,c1(i)= 256 0.15969934487034962 + i,c1(i)= 257 -5.6963475838745017E-002 + i,c1(i)= 279 -2.7452780515204820 + i,c1(i)= 280 0.14157916319219827 + i,c1(i)= 258 0.34651847614104497 + i,c1(i)= 259 -3.0570470534447751 + i,c1(i)= 260 -1.6212275686376385 + i,c1(i)= 261 -1.6677171514793783 + i,c1(i)= 262 -3.8670885810305871 + i,c1(i)= 281 2.5676250287853222 + i,c1(i)= 282 -0.74180649958035971 + i,c1(i)= 283 -1.4080777292435953 + i,c1(i)= 284 3.7319821140013683 + i,c1(i)= 285 -1.3609153733605711E-002 + i,c1(i)= 286 1.9269756700466529 + i,c1(i)= 287 3.5830796641557416 + i,c1(i)= 288 -0.48774563991385161 + i,c1(i)= 289 -2.3851223950447156 + i,c1(i)= 290 -1.3631268915911678 + i,c1(i)= 291 0.27804874702209037 + i,c1(i)= 263 -0.15371416193295834 + i,c1(i)= 264 1.2123524004002759 + i,c1(i)= 286 1.9269756700466529 + i,c1(i)= 287 3.5830796641557416 + i,c1(i)= 288 -0.48774563991385161 + i,c1(i)= 292 0.17710077906076999 + i,c1(i)= 293 -6.7572612783990169E-002 + i,c1(i)= 294 0.19015781349458113 + i,c1(i)= 295 -3.1768859910619445 + i,c1(i)= 296 -1.5170415513816746 + i,c1(i)= 297 -1.6443462306611076 + i,c1(i)= 265 -2.3215060736908026 + i,c1(i)= 266 -3.1746601635683760 + i,c1(i)= 267 1.2234637763316307 + i,c1(i)= 268 2.3731258171590714 + i,c1(i)= 289 -2.3851223950447156 + i,c1(i)= 290 -1.3631268915911678 + i,c1(i)= 291 0.27804874702209037 + i,c1(i)= 292 0.17710077906076999 + i,c1(i)= 298 -3.7450643282999603 + i,c1(i)= 299 -0.26051256820799912 + i,c1(i)= 300 1.3971889339122534 + i,c1(i)= 301 -2.2313013654270075 + i,c1(i)= 302 -3.2667457094944257 + i,c1(i)= 269 -1.2210286307464553 + i,c1(i)= 270 0.64055696100128956 + i,c1(i)= 271 2.5100093031679247 + i,c1(i)= 272 -3.2004981527055194 + i,c1(i)= 273 1.1498730313083048 + i,c1(i)= 293 -6.7572612783990169E-002 + i,c1(i)= 294 0.19015781349458113 + i,c1(i)= 295 -3.1768859910619445 + i,c1(i)= 296 -1.5170415513816746 + i,c1(i)= 297 -1.6443462306611076 + i,c1(i)= 303 1.0673614306192731 + i,c1(i)= 304 2.3722926334161918 + i,c1(i)= 305 -1.2205049493941844 + i,c1(i)= 274 4.1023766920455635 + i,c1(i)= 275 -0.16278620080049755 + i,c1(i)= 298 -3.7450643282999603 + i,c1(i)= 299 -0.26051256820799912 + i,c1(i)= 300 1.3971889339122534 + i,c1(i)= 306 0.64180626058233459 + i,c1(i)= 307 2.4718538388387716 + i,c1(i)= 308 -3.1880921964502940 + i,c1(i)= 309 1.2152488729185023 + i,c1(i)= 310 4.1397927969891226 + i,c1(i)= 276 0.25523486421133279 + i,c1(i)= 277 -0.10434749896502157 + i,c1(i)= 278 2.0943859277095798 + i,c1(i)= 279 -2.7452780515204820 + i,c1(i)= 280 0.14157916319219827 + i,c1(i)= 301 -2.2313013654270075 + i,c1(i)= 302 -3.2667457094944257 + i,c1(i)= 303 1.0673614306192731 + i,c1(i)= 304 2.3722926334161918 + i,c1(i)= 305 -1.2205049493941844 + i,c1(i)= 311 -0.20440682222391909 + i,c1(i)= 312 0.35852517831351932 + i,c1(i)= 281 2.5676250287853222 + i,c1(i)= 282 -0.74180649958035971 + i,c1(i)= 306 0.64180626058233459 + i,c1(i)= 307 2.4718538388387716 + i,c1(i)= 313 -0.46270673859743316 + i,c1(i)= 314 2.4352100069288780 + i,c1(i)= 315 -2.8197718974275254 + i,c1(i)= 316 0.11161120942064746 + i,c1(i)= 317 2.5977409464197541 + i,c1(i)= 283 -1.4080777292435953 + i,c1(i)= 284 3.7319821140013683 + i,c1(i)= 285 -1.3609153733605711E-002 + i,c1(i)= 286 1.9269756700466529 + i,c1(i)= 287 3.5830796641557416 + i,c1(i)= 308 -3.1880921964502940 + i,c1(i)= 309 1.2152488729185023 + i,c1(i)= 310 4.1397927969891226 + i,c1(i)= 311 -0.20440682222391909 + i,c1(i)= 312 0.35852517831351932 + i,c1(i)= 318 -0.82987070926665141 + i,c1(i)= 319 -1.2762755322305890 + i,c1(i)= 320 3.7707217591908613 + i,c1(i)= 288 -0.48774563991385161 + i,c1(i)= 289 -2.3851223950447156 + i,c1(i)= 313 -0.46270673859743316 + i,c1(i)= 314 2.4352100069288780 + i,c1(i)= 315 -2.8197718974275254 + i,c1(i)= 321 0.16773647480248866 + i,c1(i)= 322 1.9604600387846527 + i,c1(i)= 323 3.5263536217647249 + i,c1(i)= 324 -0.73110322959952556 + i,c1(i)= 325 -2.3492362281009909 + i,c1(i)= 290 -1.3631268915911678 + i,c1(i)= 291 0.27804874702209037 + i,c1(i)= 292 0.17710077906076999 + i,c1(i)= 293 -6.7572612783990169E-002 + i,c1(i)= 316 0.11161120942064746 + i,c1(i)= 317 2.5977409464197541 + i,c1(i)= 318 -0.82987070926665141 + i,c1(i)= 319 -1.2762755322305890 + i,c1(i)= 320 3.7707217591908613 + i,c1(i)= 326 -1.4003736702622473 + i,c1(i)= 327 0.24415602836285863 + i,c1(i)= 294 0.19015781349458113 + i,c1(i)= 295 -3.1768859910619445 + i,c1(i)= 296 -1.5170415513816746 + i,c1(i)= 321 0.16773647480248866 + i,c1(i)= 322 1.9604600387846527 + i,c1(i)= 328 0.19630880398973541 + i,c1(i)= 329 -7.9348790151947721E-002 + i,c1(i)= 330 4.1024442021696667E-002 + i,c1(i)= 331 -3.2966991300832236 + i,c1(i)= 332 -1.4441229778532130 + i,c1(i)= 333 -1.6075103865388878 + i,c1(i)= 297 -1.6443462306611076 + i,c1(i)= 298 -3.7450643282999603 + i,c1(i)= 299 -0.26051256820799912 + i,c1(i)= 300 1.3971889339122534 + i,c1(i)= 301 -2.2313013654270075 + i,c1(i)= 323 3.5263536217647249 + i,c1(i)= 324 -0.73110322959952556 + i,c1(i)= 325 -2.3492362281009909 + i,c1(i)= 326 -1.4003736702622473 + i,c1(i)= 327 0.24415602836285863 + i,c1(i)= 328 0.19630880398973541 + i,c1(i)= 334 -3.5961140983400575 + i,c1(i)= 335 -0.37278082856992950 + i,c1(i)= 336 1.5545134321131968 + i,c1(i)= 337 -2.1419484228478853 + i,c1(i)= 302 -3.2667457094944257 + i,c1(i)= 303 1.0673614306192731 + i,c1(i)= 304 2.3722926334161918 + i,c1(i)= 305 -1.2205049493941844 + i,c1(i)= 329 -7.9348790151947721E-002 + i,c1(i)= 330 4.1024442021696667E-002 + i,c1(i)= 331 -3.2966991300832236 + i,c1(i)= 332 -1.4441229778532130 + i,c1(i)= 338 -3.3464833852803753 + i,c1(i)= 339 0.92136440012378029 + i,c1(i)= 340 2.3666725805547464 + i,c1(i)= 306 0.64180626058233459 + i,c1(i)= 307 2.4718538388387716 + i,c1(i)= 333 -1.6075103865388878 + i,c1(i)= 334 -3.5961140983400575 + i,c1(i)= 335 -0.37278082856992950 + i,c1(i)= 336 1.5545134321131968 + i,c1(i)= 337 -2.1419484228478853 + i,c1(i)= 338 -3.3464833852803753 + i,c1(i)= 339 0.92136440012378029 + i,c1(i)= 341 -1.2187987341743336 + i,c1(i)= 342 0.64781776101602517 + i,c1(i)= 343 2.4124269585382629 + i,c1(i)= 344 -3.1610304117743198 + i,c1(i)= 345 1.3196363503409669 + i,c1(i)= 308 -3.1880921964502940 + i,c1(i)= 309 1.2152488729185023 + i,c1(i)= 310 4.1397927969891226 + i,c1(i)= 311 -0.20440682222391909 + i,c1(i)= 312 0.35852517831351932 + i,c1(i)= 346 4.1758490162802726 + i,c1(i)= 347 -0.25041357125322161 + i,c1(i)= 313 -0.46270673859743316 + i,c1(i)= 314 2.4352100069288780 + i,c1(i)= 340 2.3666725805547464 + i,c1(i)= 341 -1.2187987341743336 + i,c1(i)= 342 0.64781776101602517 + i,c1(i)= 348 0.49460082572297076 + i,c1(i)= 349 -0.75870331856579087 + i,c1(i)= 350 2.7057852438597831 + i,c1(i)= 351 -2.7978945449993273 + i,c1(i)= 352 9.4504974368581018E-002 + i,c1(i)= 353 2.6315972001302321 + i,c1(i)= 354 -0.90207402080894938 + i,c1(i)= 315 -2.8197718974275254 + i,c1(i)= 316 0.11161120942064746 + i,c1(i)= 317 2.5977409464197541 + i,c1(i)= 318 -0.82987070926665141 + i,c1(i)= 319 -1.2762755322305890 + i,c1(i)= 320 3.7707217591908613 + i,c1(i)= 343 2.4124269585382629 + i,c1(i)= 344 -3.1610304117743198 + i,c1(i)= 345 1.3196363503409669 + i,c1(i)= 346 4.1758490162802726 + i,c1(i)= 347 -0.25041357125322161 + i,c1(i)= 348 0.49460082572297076 + i,c1(i)= 355 -1.0863170460616656 + i,c1(i)= 356 3.7942124358014473 + i,c1(i)= 321 0.16773647480248866 + i,c1(i)= 322 1.9604600387846527 + i,c1(i)= 349 -0.75870331856579087 + i,c1(i)= 350 2.7057852438597831 + i,c1(i)= 351 -2.7978945449993273 + i,c1(i)= 352 9.4504974368581018E-002 + i,c1(i)= 353 2.6315972001302321 + i,c1(i)= 354 -0.90207402080894938 + i,c1(i)= 355 -1.0863170460616656 + i,c1(i)= 357 0.35548672060259939 + i,c1(i)= 358 1.9861035362269550 + i,c1(i)= 359 3.4751344081732736 + i,c1(i)= 360 -0.99477010145521649 + i,c1(i)= 323 3.5263536217647249 + i,c1(i)= 324 -0.73110322959952556 + i,c1(i)= 325 -2.3492362281009909 + i,c1(i)= 326 -1.4003736702622473 + i,c1(i)= 327 0.24415602836285863 + i,c1(i)= 328 0.19630880398973541 + i,c1(i)= 329 -7.9348790151947721E-002 + i,c1(i)= 330 4.1024442021696667E-002 + i,c1(i)= 356 3.7942124358014473 + i,c1(i)= 357 0.35548672060259939 + i,c1(i)= 358 1.9861035362269550 + i,c1(i)= 359 3.4751344081732736 + i,c1(i)= 331 -3.2966991300832236 + i,c1(i)= 332 -1.4441229778532130 + i,c1(i)= 360 -0.99477010145521649 + i,c1(i)= 333 -1.6075103865388878 + i,c1(i)= 334 -3.5961140983400575 + i,c1(i)= 335 -0.37278082856992950 + i,c1(i)= 336 1.5545134321131968 + i,c1(i)= 337 -2.1419484228478853 + i,c1(i)= 338 -3.3464833852803753 + i,c1(i)= 339 0.92136440012378029 + i,c1(i)= 340 2.3666725805547464 + i,c1(i)= 341 -1.2187987341743336 + i,c1(i)= 342 0.64781776101602517 + i,c1(i)= 343 2.4124269585382629 + i,c1(i)= 344 -3.1610304117743198 + i,c1(i)= 345 1.3196363503409669 + i,c1(i)= 346 4.1758490162802726 + i,c1(i)= 347 -0.25041357125322161 + i,c1(i)= 348 0.49460082572297076 + i,c1(i)= 349 -0.75870331856579087 + i,c1(i)= 350 2.7057852438597831 + i,c1(i)= 351 -2.7978945449993273 + i,c1(i)= 352 9.4504974368581018E-002 + i,c1(i)= 353 2.6315972001302321 + i,c1(i)= 354 -0.90207402080894938 + i,c1(i)= 355 -1.0863170460616656 + i,c1(i)= 356 3.7942124358014473 + i,c1(i)= 357 0.35548672060259939 + i,c1(i)= 358 1.9861035362269550 + i,c1(i)= 359 3.4751344081732736 + i,c1(i)= 360 -0.99477010145521649 + i,c1(i)= 2 -1.1995057438455035 + i,c1(i)= 3 0.22092952651213982 + i,c1(i)= 4 9.7778686343391250E-003 + i,c1(i)= 5 0.24442352833005818 + i,c1(i)= 6 3.5941625723616213E-003 + i,c1(i)= 7 -2.7493578137102226 + i,c1(i)= 8 -2.3915484879211468 + i,c1(i)= 9 -1.4528831358317500 + i,c1(i)= 10 -4.0683022719599737 + i,c1(i)= 11 8.2634883482159943E-002 + i,c1(i)= 12 0.40572654903125382 + i,c1(i)= 13 -2.4189131274911073 + i,c1(i)= 14 -2.4556795329805294 + i,c1(i)= 15 1.8727499546433930 + i,c1(i)= 16 2.3538121451357235 + i,c1(i)= 17 -1.3849105022425447 + i,c1(i)= 18 -0.25869362523855993 + i,c1(i)= 19 2.5474569214251486 + i,c1(i)= 20 -2.6454657533629131 + i,c1(i)= 21 1.3788259424261762 + i,c1(i)= 22 4.0624703342569939 + i,c1(i)= 23 -0.23067535484234258 + i,c1(i)= 24 -0.40700071921955000 + i,c1(i)= 25 2.2176784392060469 + i,c1(i)= 26 -2.5846082050445074 + i,c1(i)= 27 -1.9469347801422354 + i,c1(i)= 28 0.11054425664666735 + i,c1(i)= 29 2.7639901244381249 + i,c1(i)= 30 4.0386182707019963E-002 + i,c1(i)= 31 -1.5824198526257465 + i,c1(i)= 32 3.9075799162213798 + i,c1(i)= 33 0.22929124275818830 + i,c1(i)= 34 1.8896297932596318 + i,c1(i)= 35 3.7737780943670907 + i,c1(i)= 36 -0.11707253298324499 + i,c1(i)= 37 -2.4510877283072574 + i,c1(i)= 38 -1.2422620583272985 + i,c1(i)= 39 0.26818890272914780 + i,c1(i)= 40 -1.0332137020481700E-002 + i,c1(i)= 41 0.25430938487264976 + i,c1(i)= 42 0.15110981062635831 + i,c1(i)= 43 -2.7467238836241838 + i,c1(i)= 44 -2.2656621148904250 + i,c1(i)= 45 -1.5210614785647876 + i,c1(i)= 46 -4.0693290161402906 + i,c1(i)= 47 5.6968466422540080E-004 + i,c1(i)= 48 0.58055093266416646 + i,c1(i)= 49 -2.3785730877751736 + i,c1(i)= 50 -2.6745736841945016 + i,c1(i)= 51 1.7687939464711946 + i,c1(i)= 52 2.3255340197542327 + i,c1(i)= 53 -1.3404340476956267 + i,c1(i)= 54 -0.20379779983691387 + i,c1(i)= 55 2.4574028284021168 + i,c1(i)= 56 -2.8471366192937069 + i,c1(i)= 57 1.2122096639196853 + i,c1(i)= 58 4.0601212848582646 + i,c1(i)= 59 -0.21602063406125832 + i,c1(i)= 60 -0.14194778598171096 + i,c1(i)= 61 2.1493050406436227 + i,c1(i)= 62 -2.2086636161369948 + i,c1(i)= 63 -2.0784587535392425 + i,c1(i)= 64 0.11228694554200749 + i,c1(i)= 65 2.7668327590854975 + i,c1(i)= 66 3.4528315675106842E-002 + i,c1(i)= 67 -1.5632953849763622 + i,c1(i)= 68 3.9437375921457973 + i,c1(i)= 69 0.11794887444861341 + i,c1(i)= 70 1.9304238347417271 + i,c1(i)= 71 3.6884080693319885 + i,c1(i)= 72 -0.23137126737390204 + i,c1(i)= 73 -2.4472485246167839 + i,c1(i)= 74 -1.2788887311806958 + i,c1(i)= 75 0.30167543140924286 + i,c1(i)= 76 -3.2265522209770844E-002 + i,c1(i)= 77 0.26940802516509144 + i,c1(i)= 78 0.30342850674293426 + i,c1(i)= 79 -2.7742957142711400 + i,c1(i)= 80 -2.1173170698892285 + i,c1(i)= 81 -1.5855019980660585 + i,c1(i)= 82 -4.0619002294741851 + i,c1(i)= 83 -8.5761156470534131E-002 + i,c1(i)= 84 0.76425908835829603 + i,c1(i)= 85 -2.3296459253041477 + i,c1(i)= 86 -2.8730013016741704 + i,c1(i)= 87 1.6273050199249437 + i,c1(i)= 88 2.3036595167466816 + i,c1(i)= 89 -1.2827154368313045 + i,c1(i)= 90 -0.13658594273722388 + i,c1(i)= 91 2.3813337858481574 + i,c1(i)= 92 -2.9887265694878780 + i,c1(i)= 93 1.0354858092253258 + i,c1(i)= 94 4.0588977872434135 + i,c1(i)= 95 -0.21769065687827996 + i,c1(i)= 96 0.10467768799569173 + i,c1(i)= 97 2.0430524052206072 + i,c1(i)= 98 -1.7224046661292245 + i,c1(i)= 99 -2.1413622476314478 + i,c1(i)= 100 0.11243270545348943 + i,c1(i)= 101 2.7670994393604080 + i,c1(i)= 102 3.3844555982218208E-002 + i,c1(i)= 103 -1.5456839103735085 + i,c1(i)= 104 3.9656131867864777 + i,c1(i)= 105 4.8550481922625913E-002 + i,c1(i)= 106 1.9603402057730943 + i,c1(i)= 107 3.6121916393903057 + i,c1(i)= 108 -0.31481543121227618 + i,c1(i)= 109 -2.4371268030004294 + i,c1(i)= 110 -1.2976300479320804 + i,c1(i)= 111 0.29966795677604113 + i,c1(i)= 112 -4.7965240194338968E-002 + i,c1(i)= 113 0.29710587773586228 + i,c1(i)= 114 0.39014945132469786 + i,c1(i)= 115 -2.8749767201549576 + i,c1(i)= 116 -1.9612240881491971 + i,c1(i)= 117 -1.6392330495409786 + i,c1(i)= 118 -4.0032472300441038 + i,c1(i)= 119 -0.14040193367458306 + i,c1(i)= 120 0.95427927851308270 + i,c1(i)= 121 -2.2593260373254234 + i,c1(i)= 122 -3.0082554559399100 + i,c1(i)= 123 1.4652483495115849 + i,c1(i)= 124 2.3091977469262885 + i,c1(i)= 125 -1.2245048847554045 + i,c1(i)= 126 -7.0654766496680149E-002 + i,c1(i)= 127 2.3474431875088797 + i,c1(i)= 128 -3.0472748799093741 + i,c1(i)= 129 0.96145167745624593 + i,c1(i)= 130 4.0706541363061195 + i,c1(i)= 131 -0.20766673785241885 + i,c1(i)= 132 0.30790725984795153 + i,c1(i)= 133 1.7151348677755667 + i,c1(i)= 134 -0.94179436188978638 + i,c1(i)= 135 -2.0549842735511969 + i,c1(i)= 136 0.10213052972353359 + i,c1(i)= 137 2.7757589423551403 + i,c1(i)= 138 -3.1978443352477633E-002 + i,c1(i)= 139 -1.5456714804848020 + i,c1(i)= 140 3.9654507461469928 + i,c1(i)= 141 4.8458913906605727E-002 + i,c1(i)= 142 1.9680446678689043 + i,c1(i)= 143 3.6025568883172374 + i,c1(i)= 144 -0.35380325166166432 + i,c1(i)= 145 -2.4379203502979450 + i,c1(i)= 146 -1.3042418976547907 + i,c1(i)= 147 0.29328018983285187 + i,c1(i)= 148 2.1840040944706100E-002 + i,c1(i)= 149 0.21596208027318339 + i,c1(i)= 150 0.26536786457806794 + i,c1(i)= 151 -2.9903209731571172 + i,c1(i)= 152 -1.9249262766777024 + i,c1(i)= 153 -1.6165013069146084 + i,c1(i)= 154 -3.9356644131561604 + i,c1(i)= 155 -0.10031103742409569 + i,c1(i)= 156 1.0334959053454824 + i,c1(i)= 157 -2.2609914614245401 + i,c1(i)= 158 -3.0064682726981271 + i,c1(i)= 159 1.4620800205111304 + i,c1(i)= 160 2.3723207109335189 + i,c1(i)= 161 -1.2818372320096767 + i,c1(i)= 162 0.11729445921460514 + i,c1(i)= 163 2.3891924028670757 + i,c1(i)= 164 -3.1288140521922116 + i,c1(i)= 165 1.1014664843687663 + i,c1(i)= 166 4.1171982128369029 + i,c1(i)= 167 -0.20508781536813028 + i,c1(i)= 168 0.30194354202484291 + i,c1(i)= 169 1.1216833377232276 + i,c1(i)= 170 -0.17985269273748919 + i,c1(i)= 171 -2.0379689207190150 + i,c1(i)= 172 0.10075922339323824 + i,c1(i)= 173 2.7582501956765646 + i,c1(i)= 174 -0.20993587435655378 + i,c1(i)= 175 -1.5504119969276022 + i,c1(i)= 176 3.8985491941855304 + i,c1(i)= 177 6.3452041712917628E-002 + i,c1(i)= 178 1.9556997716227991 + i,c1(i)= 179 3.6408213381488963 + i,c1(i)= 180 -0.34319273221358293 + i,c1(i)= 181 -2.4307605462942456 + i,c1(i)= 182 -1.3164099170643999 + i,c1(i)= 183 0.29513735097466420 + i,c1(i)= 184 0.14026777807065544 + i,c1(i)= 185 9.5749090777663484E-003 + i,c1(i)= 186 0.28944798861691495 + i,c1(i)= 187 -3.0040713281442719 + i,c1(i)= 188 -1.8998531860147310 + i,c1(i)= 189 -1.6190210965393903 + i,c1(i)= 190 -3.9190297217952410 + i,c1(i)= 191 -7.5176660754496180E-002 + i,c1(i)= 192 1.0274716021597101 + i,c1(i)= 193 -2.2925531862875212 + i,c1(i)= 194 -3.0060601007967782 + i,c1(i)= 195 1.4647115634138661 + i,c1(i)= 196 2.3864418427316458 + i,c1(i)= 197 -1.2830263967960609 + i,c1(i)= 198 0.40055455093467729 + i,c1(i)= 199 2.4496882467060010 + i,c1(i)= 200 -3.1674960460566659 + i,c1(i)= 201 1.1462602713917300 + i,c1(i)= 202 4.1174847949187896 + i,c1(i)= 203 -0.18050359555502402 + i,c1(i)= 204 0.23849000901784137 + i,c1(i)= 205 0.68989337322178590 + i,c1(i)= 206 0.58010242392760547 + i,c1(i)= 207 -2.1486861857238018 + i,c1(i)= 208 0.12884450951614981 + i,c1(i)= 209 2.6891421626697682 + i,c1(i)= 210 -0.47587779952832632 + i,c1(i)= 211 -1.5464484792862854 + i,c1(i)= 212 3.8190065780261677 + i,c1(i)= 213 4.2402826182406352E-002 + i,c1(i)= 214 1.9260052563915757 + i,c1(i)= 215 3.6705783526899687 + i,c1(i)= 216 -0.28618192956111066 + i,c1(i)= 217 -2.4246465311358310 + i,c1(i)= 218 -1.3170927835813651 + i,c1(i)= 219 0.30214466772310805 + i,c1(i)= 220 0.16051668594522420 + i,c1(i)= 221 -6.4527524107213727E-002 + i,c1(i)= 222 0.44155964551592725 + i,c1(i)= 223 -2.9728424238468407 + i,c1(i)= 224 -1.7904083311505028 + i,c1(i)= 225 -1.6633757267855045 + i,c1(i)= 226 -3.9203097150485036 + i,c1(i)= 227 -7.2835591398497990E-002 + i,c1(i)= 228 1.0292620460541730 + i,c1(i)= 229 -2.3510167746643109 + i,c1(i)= 230 -3.0602537557305936 + i,c1(i)= 231 1.3872274122856769 + i,c1(i)= 232 2.3804545979063172 + i,c1(i)= 233 -1.2503033443708389 + i,c1(i)= 234 0.57887924599480356 + i,c1(i)= 235 2.5104364597899029 + i,c1(i)= 236 -3.2001238272911761 + i,c1(i)= 237 1.1497893009835716 + i,c1(i)= 238 4.0980328951394593 + i,c1(i)= 239 -0.15849251345313520 + i,c1(i)= 240 0.22147395964867256 + i,c1(i)= 241 0.35955196302654219 + i,c1(i)= 242 1.4490290145261668 + i,c1(i)= 243 -2.4128873238065514 + i,c1(i)= 244 0.17351097300959789 + i,c1(i)= 245 2.5630996143800626 + i,c1(i)= 246 -0.64263113067460109 + i,c1(i)= 247 -1.4760085567223402 + i,c1(i)= 248 3.7147722998366675 + i,c1(i)= 249 -6.3557630531316175E-002 + i,c1(i)= 250 1.9038761778428694 + i,c1(i)= 251 3.6356721971893609 + i,c1(i)= 252 -0.27436020650400400 + i,c1(i)= 253 -2.4166275051182073 + i,c1(i)= 254 -1.3316970423106733 + i,c1(i)= 255 0.30337715383985336 + i,c1(i)= 256 0.15969934487034962 + i,c1(i)= 257 -5.6963475838745017E-002 + i,c1(i)= 258 0.34651847614104497 + i,c1(i)= 259 -3.0570470534447751 + i,c1(i)= 260 -1.6212275686376385 + i,c1(i)= 261 -1.6677171514793783 + i,c1(i)= 262 -3.8670885810305871 + i,c1(i)= 263 -0.15371416193295834 + i,c1(i)= 264 1.2123524004002759 + i,c1(i)= 265 -2.3215060736908026 + i,c1(i)= 266 -3.1746601635683760 + i,c1(i)= 267 1.2234637763316307 + i,c1(i)= 268 2.3731258171590714 + i,c1(i)= 269 -1.2210286307464553 + i,c1(i)= 270 0.64055696100128956 + i,c1(i)= 271 2.5100093031679247 + i,c1(i)= 272 -3.2004981527055194 + i,c1(i)= 273 1.1498730313083048 + i,c1(i)= 274 4.1023766920455635 + i,c1(i)= 275 -0.16278620080049755 + i,c1(i)= 276 0.25523486421133279 + i,c1(i)= 277 -0.10434749896502157 + i,c1(i)= 278 2.0943859277095798 + i,c1(i)= 279 -2.7452780515204820 + i,c1(i)= 280 0.14157916319219827 + i,c1(i)= 281 2.5676250287853222 + i,c1(i)= 282 -0.74180649958035971 + i,c1(i)= 283 -1.4080777292435953 + i,c1(i)= 284 3.7319821140013683 + i,c1(i)= 285 -1.3609153733605711E-002 + i,c1(i)= 286 1.9269756700466529 + i,c1(i)= 287 3.5830796641557416 + i,c1(i)= 288 -0.48774563991385161 + i,c1(i)= 289 -2.3851223950447156 + i,c1(i)= 290 -1.3631268915911678 + i,c1(i)= 291 0.27804874702209037 + i,c1(i)= 292 0.17710077906076999 + i,c1(i)= 293 -6.7572612783990169E-002 + i,c1(i)= 294 0.19015781349458113 + i,c1(i)= 295 -3.1768859910619445 + i,c1(i)= 296 -1.5170415513816746 + i,c1(i)= 297 -1.6443462306611076 + i,c1(i)= 298 -3.7450643282999603 + i,c1(i)= 299 -0.26051256820799912 + i,c1(i)= 300 1.3971889339122534 + i,c1(i)= 301 -2.2313013654270075 + i,c1(i)= 302 -3.2667457094944257 + i,c1(i)= 303 1.0673614306192731 + i,c1(i)= 304 2.3722926334161918 + i,c1(i)= 305 -1.2205049493941844 + i,c1(i)= 306 0.64180626058233459 + i,c1(i)= 307 2.4718538388387716 + i,c1(i)= 308 -3.1880921964502940 + i,c1(i)= 309 1.2152488729185023 + i,c1(i)= 310 4.1397927969891226 + i,c1(i)= 311 -0.20440682222391909 + i,c1(i)= 312 0.35852517831351932 + i,c1(i)= 313 -0.46270673859743316 + i,c1(i)= 314 2.4352100069288780 + i,c1(i)= 315 -2.8197718974275254 + i,c1(i)= 316 0.11161120942064746 + i,c1(i)= 317 2.5977409464197541 + i,c1(i)= 318 -0.82987070926665141 + i,c1(i)= 319 -1.2762755322305890 + i,c1(i)= 320 3.7707217591908613 + i,c1(i)= 321 0.16773647480248866 + i,c1(i)= 322 1.9604600387846527 + i,c1(i)= 323 3.5263536217647249 + i,c1(i)= 324 -0.73110322959952556 + i,c1(i)= 325 -2.3492362281009909 + i,c1(i)= 326 -1.4003736702622473 + i,c1(i)= 327 0.24415602836285863 + i,c1(i)= 328 0.19630880398973541 + i,c1(i)= 329 -7.9348790151947721E-002 + i,c1(i)= 330 4.1024442021696667E-002 + i,c1(i)= 331 -3.2966991300832236 + i,c1(i)= 332 -1.4441229778532130 + i,c1(i)= 333 -1.6075103865388878 + i,c1(i)= 334 -3.5961140983400575 + i,c1(i)= 335 -0.37278082856992950 + i,c1(i)= 336 1.5545134321131968 + i,c1(i)= 337 -2.1419484228478853 + i,c1(i)= 338 -3.3464833852803753 + i,c1(i)= 339 0.92136440012378029 + i,c1(i)= 340 2.3666725805547464 + i,c1(i)= 341 -1.2187987341743336 + i,c1(i)= 342 0.64781776101602517 + i,c1(i)= 343 2.4124269585382629 + i,c1(i)= 344 -3.1610304117743198 + i,c1(i)= 345 1.3196363503409669 + i,c1(i)= 346 4.1758490162802726 + i,c1(i)= 347 -0.25041357125322161 + i,c1(i)= 348 0.49460082572297076 + i,c1(i)= 349 -0.75870331856579087 + i,c1(i)= 350 2.7057852438597831 + i,c1(i)= 351 -2.7978945449993273 + i,c1(i)= 352 9.4504974368581018E-002 + i,c1(i)= 353 2.6315972001302321 + i,c1(i)= 354 -0.90207402080894938 + i,c1(i)= 355 -1.0863170460616656 + i,c1(i)= 356 3.7942124358014473 + i,c1(i)= 357 0.35548672060259939 + i,c1(i)= 358 1.9861035362269550 + i,c1(i)= 359 3.4751344081732736 + i,c1(i)= 360 -0.99477010145521649 + neb: sum0= 0.12582882550507760 360 + + neb: Initial Path Energy + neb: ----------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37140634184277 + neb: 3 -156.36428630978131 + neb: 4 -156.33095162322667 + neb: 5 -156.23264485222927 + neb: 6 -156.23028016645549 + neb: 7 -156.32930523924057 + neb: 8 -156.36419508559413 + neb: 9 -156.37138746134832 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37140634184277 +C -1.297059 -0.657377 0.141919 +C -0.005468 0.134575 0.079964 +H -1.453503 -1.198936 -0.804911 +H -2.153395 0.000301 0.307214 +H -1.258686 -1.415323 0.936005 +C 1.230619 -0.709327 -0.107845 +H 1.300401 -1.506639 0.641473 +H 2.148523 -0.114313 -0.075116 +H 1.137363 -1.168774 -1.099873 +C 0.059420 1.464144 0.018272 +H -0.827260 2.086935 0.062416 +H 1.021536 1.951821 -0.122436 + 12 + energy= -156.36428630978131 +C -1.295028 -0.676759 0.159640 +C -0.017074 0.142565 0.160567 +H -1.468093 -1.120435 -0.839011 +H -2.149464 -0.045383 0.404428 +H -1.232795 -1.520326 0.861132 +C 1.219044 -0.678784 -0.072278 +H 1.260147 -1.581565 0.547955 +H 2.147875 -0.115197 0.055393 +H 1.081136 -0.911457 -1.133160 +C 0.059497 1.464285 0.017910 +H -0.817940 2.098511 0.025692 +H 1.037367 1.911489 -0.166593 + 12 + energy= -156.33095162322667 +C -1.289671 -0.686676 0.158577 +C -0.025382 0.157222 0.206458 +H -1.521372 -1.037835 -0.867444 +H -2.118426 -0.074297 0.504983 +H -1.195583 -1.591900 0.775376 +C 1.221974 -0.647980 -0.037389 +H 1.242213 -1.612548 0.508778 +H 2.154097 -0.109892 0.162937 +H 0.907610 -0.498376 -1.087450 +C 0.054045 1.468868 -0.016922 +H -0.817934 2.098425 0.025643 +H 1.041444 1.906390 -0.187225 + 12 + energy= -156.23264485222927 +C -1.290091 -0.690175 0.155197 +C 0.011557 0.114282 0.140427 +H -1.582409 -1.018627 -0.855415 +H -2.082663 -0.053082 0.546902 +H -1.196465 -1.590954 0.773699 +C 1.255378 -0.678319 0.062070 +H 1.264306 -1.655696 0.582871 +H 2.178727 -0.108528 0.159782 +H 0.593569 -0.095174 -1.078446 +C 0.053319 1.459603 -0.111093 +H -0.820442 2.063023 0.033577 +H 1.034911 1.926639 -0.181610 + 12 + energy= -156.23028016645549 +C -1.286303 -0.696614 0.156180 +C 0.074226 0.005067 0.153169 +H -1.589685 -1.005359 -0.856749 +H -2.073860 -0.039782 0.543714 +H -1.213166 -1.590738 0.775092 +C 1.262850 -0.678948 0.211964 +H 1.296319 -1.676166 0.606575 +H 2.178878 -0.095518 0.126203 +H 0.365076 0.306977 -1.137035 +C 0.068182 1.423032 -0.251824 +H -0.818345 2.020930 0.022439 +H 1.019198 1.942386 -0.151441 + 12 + energy= -156.32930523924057 +C -1.283067 -0.696975 0.159888 +C 0.084942 -0.034146 0.233663 +H -1.573160 -0.947443 -0.880220 +H -2.074538 -0.038543 0.544662 +H -1.244104 -1.619416 0.734089 +C 1.259682 -0.661632 0.306330 +H 1.328465 -1.693432 0.608442 +H 2.168585 -0.083871 0.117199 +H 0.190267 0.766793 -1.276844 +C 0.091818 1.356333 -0.340066 +H -0.781070 1.965772 -0.033633 +H 1.007487 1.923914 -0.145185 + 12 + energy= -156.36419508559413 +C -1.278824 -0.704703 0.160540 +C 0.084509 -0.030144 0.183370 +H -1.617719 -0.857916 -0.882518 +H -2.046374 -0.081342 0.641549 +H -1.228488 -1.679957 0.647429 +C 1.255804 -0.646140 0.338968 +H 1.328239 -1.693630 0.608486 +H 2.170883 -0.086143 0.135064 +H -0.055218 1.108301 -1.452738 +C 0.074920 1.358728 -0.392547 +H -0.745122 1.974879 -0.007202 +H 1.019711 1.896083 -0.258104 + 12 + energy= -156.37138746134832 +C -1.262152 -0.721335 0.147137 +C 0.093718 -0.035758 0.100627 +H -1.681135 -0.802783 -0.870150 +H -1.981802 -0.137857 0.739360 +H -1.180753 -1.728687 0.564823 +C 1.255363 -0.645863 0.339629 +H 1.308048 -1.687065 0.643082 +H 2.190683 -0.108167 0.189723 +H -0.244854 1.288657 -1.492158 +C 0.059062 1.374665 -0.439148 +H -0.675376 1.995379 0.088762 +H 1.037430 1.866065 -0.386883 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + Path Energy, Path Distance, |G_neb|: -1240.3016901908418 7.9342122350819784 0.35472359028555966 + neb: iteration # 1 1 + neb: using fixed point + neb: ||,= 3.5472359028555965E-002 0.12582882550507760 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 704.5 + Time prior to 1st pass: 704.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.760D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 2 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713932800 -2.76D+02 2.18D-05 1.12D-06 705.2 + d= 0,ls=0.0,diis 2 -156.3713935608 -2.81D-07 3.45D-06 1.00D-08 705.5 + d= 0,ls=0.0,diis 3 -156.3713935632 -2.34D-09 1.34D-06 6.03D-09 705.8 + d= 0,ls=0.0,diis 4 -156.3713935639 -7.27D-10 4.14D-07 5.53D-10 706.1 + d= 0,ls=0.0,diis 5 -156.3713935640 -6.51D-11 1.31D-07 9.00D-11 706.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3713935640 -1.23D-11 2.47D-08 8.72D-13 706.7 + d= 0,ls=0.0,diis 7 -156.3713935640 -5.68D-13 8.14D-09 4.88D-14 707.0 + + + Total DFT energy = -156.371393563964 + One electron energy = -445.191756804397 + Coulomb energy = 193.865130936656 + Exchange-Corr. energy = -24.594716792772 + Nuclear repulsion energy = 119.549949096549 + + Numeric. integr. density = 31.999984195708 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010089D+01 + MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985098 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.048879D-01 + MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332927 2 C s 30 0.243424 6 C s + 6 0.234523 1 C s 45 0.196384 10 C s + 11 0.171294 2 C s 10 -0.162176 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903647D-01 + MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505338 1 C s 30 -0.409634 6 C s + 1 -0.165663 1 C s 2 0.156760 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787678D-01 + MO Center= 2.3D-01, 3.7D-01, -5.8D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414520 10 C s 30 -0.357547 6 C s + 6 -0.214963 1 C s 13 0.196709 2 C py + 41 0.171524 10 C s 40 -0.162974 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.189697D-01 + MO Center= 2.2D-02, 4.5D-01, 1.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468696 2 C s 45 -0.283415 10 C s + 43 -0.209042 10 C py 30 -0.190795 6 C s + 6 -0.186830 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.525806D-01 + MO Center= 1.7D-02, 4.8D-01, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.272188 10 C px 12 0.205746 2 C px + 28 0.182790 6 C py 46 0.175945 10 C px + 49 -0.158805 11 H s 4 -0.157097 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.436684D-01 + MO Center= -3.5D-02, 1.3D-01, 4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227775 2 C py 43 -0.211820 10 C py + 27 0.206410 6 C px 3 -0.184719 1 C px + 21 0.155332 4 H s 17 0.153024 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.316377D-01 + MO Center= 4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.258664 6 C pz 5 0.238275 1 C pz + 33 0.189731 6 C pz 9 0.174770 1 C pz + 14 0.158644 2 C pz 38 -0.155889 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.843783D-01 + MO Center= -1.6D-01, -9.5D-01, -8.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290994 1 C pz 29 -0.264455 6 C pz + 9 0.233099 1 C pz 33 -0.212237 6 C pz + 19 -0.182132 3 H s 20 -0.167859 3 H s + 38 0.165502 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703124D-01 + MO Center= -4.6D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264509 1 C py 8 0.209130 1 C py + 42 0.197398 10 C px 21 0.191392 4 H s + 22 0.179671 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641237D-01 + MO Center= 5.2D-01, -2.1D-01, 1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.275219 6 C py 13 0.261331 2 C py + 43 -0.236811 10 C py 32 -0.222413 6 C py + 17 0.164813 2 C py 36 -0.161113 8 H s + 37 -0.155792 8 H s 4 -0.153921 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.337914D-01 + MO Center= 6.2D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294632 2 C px 3 -0.241064 1 C px + 27 -0.232515 6 C px 16 0.203290 2 C px + 7 -0.194094 1 C px 31 -0.183875 6 C px + 42 -0.179780 10 C px 50 0.156750 11 H s + 46 -0.153077 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.410390D-01 + MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376006 10 C pz 44 0.348037 10 C pz + 18 0.312825 2 C pz 14 0.308940 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.538903D-02 + MO Center= 3.2D-03, 5.6D-01, 2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635276 10 C pz 18 0.615138 2 C pz + 14 0.373370 2 C pz 44 -0.339657 10 C pz + 20 0.331264 3 H s 39 0.309336 9 H s + 24 -0.207495 5 H s 35 -0.193027 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.186835D-01 + MO Center= 1.4D-02, -3.5D-01, 5.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252451 1 C s 30 1.199106 6 C s + 37 -0.676527 8 H s 24 -0.667580 5 H s + 22 -0.662467 4 H s 45 0.653431 10 C s + 35 -0.633183 7 H s 20 -0.612741 3 H s + 39 -0.604070 9 H s 52 -0.557099 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.577645D-01 + MO Center= 2.5D-01, -3.4D-01, 3.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.864060 8 H s 8 -0.726004 1 C py + 32 -0.722648 6 C py 35 -0.696590 7 H s + 22 0.691493 4 H s 24 -0.686148 5 H s + 39 -0.622839 9 H s 52 0.612384 12 H s + 20 -0.544708 3 H s 45 -0.455213 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.676157D-01 + MO Center= -2.8D-01, 7.0D-01, 7.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.062264 11 H s 52 -0.862207 12 H s + 46 0.826175 10 C px 22 0.679389 4 H s + 7 0.635375 1 C px 31 0.482128 6 C px + 6 0.469262 1 C s 30 -0.452404 6 C s + 24 -0.427316 5 H s 37 -0.400920 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.838069D-01 + MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.736342 1 C s 30 -1.573537 6 C s + 22 -0.881012 4 H s 20 -0.838926 3 H s + 39 0.822776 9 H s 35 0.736075 7 H s + 24 -0.684639 5 H s 37 0.676408 8 H s + 7 -0.322216 1 C px 16 0.296753 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.885983D-01 + MO Center= 1.3D-01, 1.9D-01, -2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.265886 10 C s 39 0.840163 9 H s + 52 -0.803673 12 H s 30 -0.786552 6 C s + 50 -0.771141 11 H s 33 0.673324 6 C pz + 24 -0.592033 5 H s 20 0.580310 3 H s + 37 0.578448 8 H s 9 0.570152 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.006820D-01 + MO Center= -3.6D-01, -8.4D-02, 1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.247358 10 C s 9 -0.914783 1 C pz + 20 -0.871607 3 H s 24 0.856812 5 H s + 50 -0.777247 11 H s 52 -0.631610 12 H s + 30 -0.610829 6 C s 35 0.573949 7 H s + 33 -0.553243 6 C pz 37 0.493959 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.056758D-01 + MO Center= 2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.111234 7 H s 39 1.056916 9 H s + 33 1.034351 6 C pz 20 -0.897065 3 H s + 9 -0.805050 1 C pz 24 0.804960 5 H s + 30 0.308239 6 C s 37 -0.284821 8 H s + 45 -0.280850 10 C s 29 0.266826 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352420D-01 + MO Center= 9.8D-02, 1.6D-01, 9.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.055672 8 H s 22 1.011924 4 H s + 32 0.924421 6 C py 8 -0.803196 1 C py + 50 -0.762610 11 H s 52 0.724362 12 H s + 46 -0.634948 10 C px 24 -0.616670 5 H s + 35 0.567907 7 H s 30 0.498820 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.527695D-01 + MO Center= -8.5D-02, -3.4D-01, 1.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.848460 2 C s 6 -1.135464 1 C s + 30 -1.043086 6 C s 31 1.047943 6 C px + 7 -0.977856 1 C px 45 -0.725589 10 C s + 17 -0.703102 2 C py 8 -0.559102 1 C py + 47 0.375289 10 C py 52 0.291789 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.454816D-01 + MO Center= 8.1D-02, 2.2D-01, 6.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.331874 2 C px 46 -1.473252 10 C px + 30 -1.149760 6 C s 52 1.143587 12 H s + 6 1.090834 1 C s 50 -1.077514 11 H s + 32 -0.986674 6 C py 31 0.951566 6 C px + 8 0.941511 1 C py 7 0.927630 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.309108D-01 + MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.090946 2 C py 45 -2.901644 10 C s + 47 2.844809 10 C py 15 2.301801 2 C s + 7 0.877597 1 C px 31 -0.865508 6 C px + 37 0.630300 8 H s 22 0.604719 4 H s + 6 0.497130 1 C s 30 0.412073 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.511399D-01 + MO Center= -5.9D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.581385 6 C px 8 0.508786 1 C py + 27 -0.465706 6 C px 7 -0.453920 1 C px + 3 0.399562 1 C px 21 -0.371896 4 H s + 43 0.362228 10 C py 36 -0.350490 8 H s + 4 -0.327527 1 C py 32 0.316188 6 C py + + + center of mass + -------------- + x = -0.00801109 y = 0.04747636 z = 0.04846170 + + moments of inertia (a.u.) + ------------------ + 200.769075923139 -3.782925286425 18.658695976922 + -3.782925286425 213.970434107398 -0.239378072790 + 18.658695976922 -0.239378072790 388.201005862707 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.022686 0.140886 0.140886 -0.304457 + 1 0 1 0 -0.201407 -0.126368 -0.126368 0.051328 + 1 0 0 1 -0.071220 -0.641810 -0.641810 1.212401 + + 2 2 0 0 -18.866050 -75.253546 -75.253546 131.641043 + 2 1 1 0 0.051663 -1.143032 -1.143032 2.337726 + 2 1 0 1 -0.164161 5.850189 5.850189 -11.864539 + 2 0 2 0 -19.193085 -70.015478 -70.015478 120.837871 + 2 0 1 1 -0.148748 -0.040194 -0.040194 -0.068360 + 2 0 0 2 -20.865907 -16.674525 -16.674525 12.483142 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451102 -1.242413 0.268511 0.000499 -0.001082 -0.000431 + 2 C -0.010460 0.254332 0.151696 -0.000008 0.000450 0.003436 + 3 H -2.746670 -2.264702 -1.521375 -0.000750 -0.001413 -0.001091 + 4 H -4.069486 0.000014 0.581745 0.001606 0.000358 -0.000863 + 5 H -2.378347 -2.675744 1.768164 0.000368 -0.001776 -0.000698 + 6 C 2.325461 -1.340359 -0.203612 -0.000943 0.002192 0.001743 + 7 H 2.456806 -2.848383 1.211114 0.000505 0.000570 0.000402 + 8 H 4.060030 -0.215934 -0.140369 0.000783 -0.000140 0.000598 + 9 H 2.149363 -2.206646 -2.079217 -0.005381 0.004826 0.000208 + 10 C 0.112200 2.766858 0.034537 0.000947 -0.000086 -0.000382 + 11 H -1.563151 3.944085 0.117380 -0.000250 -0.001385 -0.000765 + 12 H 1.930402 3.688135 -0.231833 0.002625 -0.002514 -0.002157 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37139356396409 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 707.6 + Time prior to 1st pass: 707.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.777D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3639084296 -2.76D+02 1.25D-04 3.71D-05 708.4 + d= 0,ls=0.0,diis 2 -156.3639159772 -7.55D-06 1.98D-05 3.99D-07 708.7 + d= 0,ls=0.0,diis 3 -156.3639160309 -5.37D-08 7.86D-06 3.32D-07 709.0 + d= 0,ls=0.0,diis 4 -156.3639160704 -3.95D-08 2.87D-06 1.95D-08 709.3 + d= 0,ls=0.0,diis 5 -156.3639160722 -1.77D-09 1.22D-06 6.41D-09 709.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3639160730 -8.60D-10 2.03D-07 7.26D-11 709.9 + d= 0,ls=0.0,diis 7 -156.3639160731 -1.24D-11 5.81D-08 2.79D-12 710.2 + + + Total DFT energy = -156.363916073061 + One electron energy = -445.983496536784 + Coulomb energy = 194.266361054699 + Exchange-Corr. energy = -24.600345945432 + Nuclear repulsion energy = 119.953565354456 + + Numeric. integr. density = 31.999985519756 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009938D+01 + MO Center= 6.0D-02, 1.5D+00, 1.7D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985131 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.082879D-01 + MO Center= 5.3D-02, 4.7D-02, 4.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338260 2 C s 30 0.250686 6 C s + 6 0.224288 1 C s 45 0.188008 10 C s + 11 0.169075 2 C s 10 -0.162098 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.913065D-01 + MO Center= -4.8D-01, -5.5D-01, 7.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.533833 1 C s 30 -0.357907 6 C s + 1 -0.175099 1 C s 2 0.165802 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.774425D-01 + MO Center= 3.6D-01, 3.6D-01, -3.6D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.411826 10 C s 30 0.400525 6 C s + 13 -0.193911 2 C py 41 -0.168826 10 C s + 40 0.161147 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.172039D-01 + MO Center= 3.6D-02, 4.2D-01, 3.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476519 2 C s 45 -0.285529 10 C s + 43 -0.203444 10 C py 30 -0.198941 6 C s + 6 -0.187033 1 C s 27 -0.150049 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528405D-01 + MO Center= 2.2D-02, 4.3D-01, 6.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.262313 10 C px 12 0.195911 2 C px + 28 0.184873 6 C py 46 0.169977 10 C px + 49 -0.164242 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.439621D-01 + MO Center= -2.0D-02, 1.1D-01, 8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.215736 2 C py 27 0.209327 6 C px + 43 -0.201216 10 C py 3 -0.176156 1 C px + 21 0.154995 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.350911D-01 + MO Center= 1.2D-01, -6.4D-01, -7.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.264479 6 C pz 5 0.209022 1 C pz + 33 0.190073 6 C pz 38 -0.177871 9 H s + 39 -0.159197 9 H s 9 0.152457 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.863181D-01 + MO Center= -4.1D-01, -8.4D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.305451 1 C pz 9 0.244305 1 C pz + 29 -0.228515 6 C pz 19 -0.206606 3 H s + 20 -0.194180 3 H s 33 -0.183763 6 C pz + 38 0.152057 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719502D-01 + MO Center= -5.3D-01, -1.0D-02, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.280373 1 C py 8 0.221072 1 C py + 42 0.199400 10 C px 21 0.173907 4 H s + 23 -0.168329 5 H s 24 -0.165219 5 H s + 22 0.160463 4 H s 51 0.154553 12 H s + 52 0.152807 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.618262D-01 + MO Center= 6.7D-01, -2.8D-01, 6.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.273302 6 C py 13 -0.237537 2 C py + 32 0.220156 6 C py 43 0.211286 10 C py + 36 0.184924 8 H s 37 0.183592 8 H s + 35 -0.160142 7 H s 34 -0.151954 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.311472D-01 + MO Center= 2.7D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293533 2 C px 3 -0.230126 1 C px + 27 -0.224205 6 C px 16 0.205042 2 C px + 7 -0.188782 1 C px 31 -0.177005 6 C px + 42 -0.170553 10 C px 50 0.162573 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.384553D-01 + MO Center= 2.8D-02, 6.6D-01, 5.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371360 10 C pz 44 0.344949 10 C pz + 18 0.317542 2 C pz 14 0.308329 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.287360D-02 + MO Center= -2.6D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.621117 10 C pz 18 0.613978 2 C pz + 20 0.396199 3 H s 14 0.370960 2 C pz + 39 0.346325 9 H s 44 -0.329802 10 C pz + 6 -0.154391 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.173901D-01 + MO Center= 3.6D-02, -4.0D-01, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251957 1 C s 30 1.168832 6 C s + 24 -0.721610 5 H s 35 -0.652443 7 H s + 37 -0.634137 8 H s 22 -0.624814 4 H s + 45 0.614135 10 C s 39 -0.609820 9 H s + 20 -0.582486 3 H s 52 -0.571666 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.586947D-01 + MO Center= 4.3D-01, -2.4D-01, 9.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.918209 8 H s 35 -0.714672 7 H s + 52 0.706863 12 H s 8 -0.701310 1 C py + 32 -0.700045 6 C py 24 -0.677524 5 H s + 22 0.663227 4 H s 39 -0.579646 9 H s + 45 -0.512744 10 C s 31 -0.483834 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.693220D-01 + MO Center= -4.2D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.147337 11 H s 46 0.800764 10 C px + 22 0.754097 4 H s 52 -0.744171 12 H s + 7 0.682005 1 C px 24 -0.429074 5 H s + 35 0.429836 7 H s 31 0.418734 6 C px + 6 0.365421 1 C s 16 0.366009 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.806521D-01 + MO Center= -2.2D-01, 4.7D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.072248 10 C s 20 0.862696 3 H s + 52 -0.834288 12 H s 6 -0.824055 1 C s + 22 0.732056 4 H s 35 -0.668095 7 H s + 39 0.631761 9 H s 9 0.593090 1 C pz + 33 0.591843 6 C pz 50 -0.576655 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.841110D-01 + MO Center= 3.4D-02, -8.6D-01, -1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.671551 6 C s 6 1.639116 1 C s + 39 1.105279 9 H s 24 -0.890824 5 H s + 37 0.712171 8 H s 20 -0.680194 3 H s + 22 -0.643771 4 H s 35 0.504194 7 H s + 33 0.399482 6 C pz 16 0.317068 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.033471D-01 + MO Center= -3.4D-01, 8.2D-02, 7.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.335661 10 C s 9 -0.891381 1 C pz + 20 -0.880896 3 H s 50 -0.850651 11 H s + 24 0.752718 5 H s 30 -0.743284 6 C s + 52 -0.666661 12 H s 37 0.579442 8 H s + 22 0.517936 4 H s 35 0.504121 7 H s + + Vector 24 Occ=0.000000D+00 E= 2.081944D-01 + MO Center= 2.5D-01, -9.7D-01, -1.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.067047 7 H s 39 -1.030368 9 H s + 33 -1.000721 6 C pz 20 0.937412 3 H s + 9 0.794030 1 C pz 24 -0.627815 5 H s + 30 -0.562186 6 C s 37 0.521276 8 H s + 22 -0.384342 4 H s 15 0.309291 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.334109D-01 + MO Center= 4.4D-02, 9.0D-02, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.970049 8 H s 22 0.962753 4 H s + 32 0.947023 6 C py 50 -0.834038 11 H s + 8 -0.765416 1 C py 24 -0.764055 5 H s + 35 0.730817 7 H s 52 0.655938 12 H s + 46 -0.646868 10 C px 15 -0.616903 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.575844D-01 + MO Center= -1.2D-01, -3.3D-01, 1.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.830274 2 C s 6 -1.148347 1 C s + 31 1.093660 6 C px 30 -1.026244 6 C s + 7 -0.938363 1 C px 45 -0.742564 10 C s + 17 -0.683764 2 C py 8 -0.665093 1 C py + 37 -0.435306 8 H s 47 0.397412 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.445472D-01 + MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.290687 2 C px 46 -1.454853 10 C px + 52 1.179577 12 H s 30 -1.170059 6 C s + 6 1.036989 1 C s 50 -1.042063 11 H s + 31 0.996203 6 C px 32 -0.949044 6 C py + 8 0.939463 1 C py 7 0.857945 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.194444D-01 + MO Center= 4.7D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079462 2 C py 45 -2.941357 10 C s + 47 2.766692 10 C py 15 2.279930 2 C s + 7 0.888957 1 C px 31 -0.815363 6 C px + 37 0.588192 8 H s 6 0.559531 1 C s + 22 0.538431 4 H s 32 -0.388633 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.531324D-01 + MO Center= -1.0D-01, -4.5D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.596102 6 C px 8 0.583833 1 C py + 27 -0.456367 6 C px 43 0.385123 10 C py + 21 -0.370858 4 H s 7 -0.368014 1 C px + 3 0.358778 1 C px 4 -0.353343 1 C py + 36 -0.337315 8 H s 23 0.285636 5 H s + + + center of mass + -------------- + x = -0.01867592 y = 0.05871507 z = 0.09985992 + + moments of inertia (a.u.) + ------------------ + 199.247216261444 -8.227829392316 17.258092591981 + -8.227829392316 211.799401094446 2.618339690226 + 17.258092591981 2.618339690226 384.081756921595 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.035422 0.312203 0.312203 -0.659828 + 1 0 1 0 -0.202842 -0.326122 -0.326122 0.449401 + 1 0 0 1 -0.129093 -1.350382 -1.350382 2.571672 + + 2 2 0 0 -18.876813 -74.435958 -74.435958 129.995102 + 2 1 1 0 0.132903 -2.569084 -2.569084 5.271071 + 2 1 0 1 -0.099914 5.442990 5.442990 -10.985894 + 2 0 2 0 -19.371168 -69.425815 -69.425815 119.480462 + 2 0 1 1 -0.347483 0.844353 0.844353 -2.036188 + 2 0 0 2 -20.851378 -16.789787 -16.789787 12.728196 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.447122 -1.279230 0.301969 0.001051 -0.002375 -0.001911 + 2 C -0.032751 0.270095 0.305521 0.000500 -0.000373 0.004311 + 3 H -2.776340 -2.112942 -1.586660 -0.002448 -0.003426 -0.002838 + 4 H -4.061002 -0.087435 0.769320 0.004058 0.001018 -0.001413 + 5 H -2.328002 -2.876476 1.623336 0.000883 -0.003337 -0.001637 + 6 C 2.303732 -1.281407 -0.135189 -0.000367 0.001582 0.002516 + 7 H 2.380163 -2.990721 1.032680 0.000990 0.000856 0.004413 + 8 H 4.059005 -0.217374 0.110135 0.001418 -0.001110 0.000372 + 9 H 2.036878 -1.704911 -2.140063 -0.013921 0.015700 0.003572 + 10 C 0.111967 2.767408 0.032752 0.002439 -0.001190 -0.003432 + 11 H -1.545607 3.966007 0.048225 0.000159 -0.003058 0.000154 + 12 H 1.960119 3.612063 -0.315624 0.005239 -0.004288 -0.004107 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36391607306109 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 710.9 + Time prior to 1st pass: 710.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3304943890 -2.77D+02 1.09D-04 2.29D-05 711.5 + d= 0,ls=0.0,diis 2 -156.3304984182 -4.03D-06 4.69D-05 2.51D-06 711.8 + d= 0,ls=0.0,diis 3 -156.3304984238 -5.57D-09 2.45D-05 2.56D-06 712.1 + d= 0,ls=0.0,diis 4 -156.3304987438 -3.20D-07 5.63D-06 1.33D-07 712.4 + d= 0,ls=0.0,diis 5 -156.3304987601 -1.63D-08 1.51D-06 6.95D-09 712.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3304987611 -9.69D-10 3.05D-07 1.60D-10 713.0 + d= 0,ls=0.0,diis 7 -156.3304987611 -2.25D-11 1.52D-07 1.81D-11 713.3 + + + Total DFT energy = -156.330498761085 + One electron energy = -446.897795682134 + Coulomb energy = 194.707245001576 + Exchange-Corr. energy = -24.593758761190 + Nuclear repulsion energy = 120.453810680662 + + Numeric. integr. density = 32.000021855282 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009498D+01 + MO Center= 5.4D-02, 1.5D+00, -1.7D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985372 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.190052D-01 + MO Center= 1.1D-01, 4.5D-02, 2.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.362002 2 C s 30 0.258455 6 C s + 6 0.196980 1 C s 45 0.165566 10 C s + 10 -0.162929 2 C s 11 0.163247 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.949606D-01 + MO Center= -6.3D-01, -5.1D-01, 9.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.556098 1 C s 30 -0.310128 6 C s + 1 -0.181907 1 C s 2 0.171988 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.743287D-01 + MO Center= 3.6D-01, 4.6D-01, 1.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422147 10 C s 30 0.400965 6 C s + 13 -0.196598 2 C py 41 -0.170538 10 C s + 40 0.163800 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.165964D-01 + MO Center= 1.8D-01, 3.0D-01, 6.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.479976 2 C s 45 -0.284341 10 C s + 30 -0.236550 6 C s 43 -0.188835 10 C py + 6 -0.184194 1 C s 27 -0.162040 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.635672D-01 + MO Center= 2.6D-01, -1.9D-01, 7.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.179679 10 C px 29 0.177610 6 C pz + 28 -0.158179 6 C py 34 0.156759 7 H s + 12 -0.150231 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.450815D-01 + MO Center= -5.4D-03, 2.4D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222675 10 C py 13 0.217544 2 C py + 27 0.186868 6 C px 3 -0.185039 1 C px + 45 -0.156514 10 C s 17 0.154540 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.339772D-01 + MO Center= -1.7D-01, 1.6D-03, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206849 10 C px 29 0.180326 6 C pz + 5 0.163182 1 C pz 4 -0.152858 1 C py + 23 0.151364 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.930220D-01 + MO Center= -7.3D-01, -5.9D-01, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.303756 1 C pz 9 0.242379 1 C pz + 19 -0.214663 3 H s 20 -0.202949 3 H s + 29 -0.162202 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735691D-01 + MO Center= -3.7D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.266694 1 C py 42 0.221979 10 C px + 8 0.209775 1 C py 23 -0.186275 5 H s + 24 -0.182639 5 H s 51 0.168896 12 H s + 52 0.164767 12 H s 46 0.161193 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.562615D-01 + MO Center= 5.2D-01, -3.7D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225496 6 C py 3 0.207831 1 C px + 13 -0.203895 2 C py 37 0.201422 8 H s + 36 0.191220 8 H s 32 0.180919 6 C py + 43 0.167277 10 C py 7 0.156947 1 C px + 27 0.156865 6 C px 35 -0.157239 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.236296D-01 + MO Center= 1.7D-01, 7.2D-02, 3.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.275541 2 C px 16 0.206814 2 C px + 27 -0.195505 6 C px 3 -0.182169 1 C px + 28 0.177406 6 C py 50 0.155810 11 H s + 7 -0.154421 1 C px 29 0.154585 6 C pz + 31 -0.152877 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.275477D-01 + MO Center= 9.7D-02, 6.7D-01, 7.8D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374091 10 C pz 44 0.343129 10 C pz + 18 0.318802 2 C pz 14 0.289775 2 C pz + 29 -0.158022 6 C pz 33 -0.155975 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.019253D-02 + MO Center= -7.7D-02, 5.5D-01, 2.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.648401 2 C pz 48 -0.598010 10 C pz + 20 0.446167 3 H s 14 0.374123 2 C pz + 39 0.366920 9 H s 44 -0.311216 10 C pz + 6 -0.213468 1 C s 9 0.161140 1 C pz + 37 -0.159157 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.099565D-01 + MO Center= 2.4D-01, -5.7D-01, -6.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.179998 6 C s 6 1.080204 1 C s + 39 -0.795934 9 H s 24 -0.726342 5 H s + 35 -0.710548 7 H s 20 -0.507027 3 H s + 45 0.497789 10 C s 52 -0.493158 12 H s + 37 -0.465594 8 H s 22 -0.459796 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.521897D-01 + MO Center= 3.6D-01, 3.4D-02, 6.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.918485 4 H s 37 0.906350 8 H s + 39 -0.682841 9 H s 52 0.670857 12 H s + 6 -0.629810 1 C s 32 -0.584474 6 C py + 35 -0.578832 7 H s 45 -0.562803 10 C s + 8 -0.497487 1 C py 31 -0.480102 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.672323D-01 + MO Center= 3.8D-02, 4.4D-01, 4.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.088906 11 H s 35 0.734633 7 H s + 46 0.704932 10 C px 33 -0.590636 6 C pz + 52 -0.592766 12 H s 39 -0.589239 9 H s + 22 0.579864 4 H s 7 0.562427 1 C px + 37 -0.549225 8 H s 32 0.380618 6 C py + + Vector 21 Occ=0.000000D+00 E= 1.721730D-01 + MO Center= -2.1D-01, -1.6D-01, -9.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.886127 5 H s 52 0.889646 12 H s + 39 -0.827804 9 H s 22 -0.727863 4 H s + 45 -0.696398 10 C s 30 0.679085 6 C s + 20 -0.606061 3 H s 9 -0.543974 1 C pz + 7 -0.537409 1 C px 33 -0.538278 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.797599D-01 + MO Center= -5.5D-01, -7.3D-01, -3.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.870180 1 C s 30 -1.083663 6 C s + 24 -1.056920 5 H s 20 -1.014578 3 H s + 39 0.569034 9 H s 45 -0.542837 10 C s + 37 0.521563 8 H s 35 0.499595 7 H s + 22 -0.447553 4 H s 50 0.435854 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.015459D-01 + MO Center= 8.3D-01, 2.8D-01, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.358936 6 C s 45 -1.313239 10 C s + 37 -1.057433 8 H s 50 0.912646 11 H s + 35 -0.860610 7 H s 52 0.735192 12 H s + 33 0.692597 6 C pz 39 0.409729 9 H s + 17 0.406732 2 C py 15 -0.383791 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.095023D-01 + MO Center= -9.1D-01, -5.8D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.287522 3 H s 9 1.128974 1 C pz + 22 -0.930826 4 H s 39 -0.654024 9 H s + 45 -0.623402 10 C s 24 -0.586978 5 H s + 15 0.526791 2 C s 35 0.520020 7 H s + 33 -0.496136 6 C pz 30 -0.392467 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.343828D-01 + MO Center= -7.1D-02, 2.0D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.969624 11 H s 32 0.959491 6 C py + 35 0.925283 7 H s 24 -0.878164 5 H s + 22 0.838480 4 H s 8 -0.738647 1 C py + 37 -0.724604 8 H s 46 -0.680359 10 C px + 52 0.591123 12 H s 30 0.580094 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.574601D-01 + MO Center= -1.9D-01, -3.5D-01, 6.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.764576 2 C s 6 -1.177271 1 C s + 31 1.107869 6 C px 30 -0.953747 6 C s + 7 -0.916808 1 C px 8 -0.728840 1 C py + 17 -0.687143 2 C py 45 -0.676957 10 C s + 37 -0.511879 8 H s 47 0.407186 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.375213D-01 + MO Center= 1.9D-01, 3.0D-01, -6.0D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.200666 2 C px 46 -1.442871 10 C px + 30 -1.216774 6 C s 52 1.205293 12 H s + 31 1.038254 6 C px 50 -1.029344 11 H s + 6 0.993961 1 C s 8 0.914208 1 C py + 32 -0.876495 6 C py 7 0.782081 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.053449D-01 + MO Center= 4.7D-02, 1.2D+00, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.992172 2 C py 45 -2.944760 10 C s + 47 2.657305 10 C py 15 2.299692 2 C s + 7 0.857767 1 C px 31 -0.720080 6 C px + 6 0.578438 1 C s 37 0.539509 8 H s + 48 -0.506354 10 C pz 22 0.434692 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.507333D-01 + MO Center= -5.4D-02, -5.7D-01, 4.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.701765 6 C px 8 0.599443 1 C py + 27 -0.446390 6 C px 7 -0.417455 1 C px + 3 0.413335 1 C px 21 -0.350280 4 H s + 43 0.344440 10 C py 36 -0.338881 8 H s + 15 0.325969 2 C s 4 -0.315799 1 C py + + + center of mass + -------------- + x = -0.02632140 y = 0.08672551 z = 0.12040395 + + moments of inertia (a.u.) + ------------------ + 196.878708980569 -11.734231103284 13.969861825401 + -11.734231103284 209.921716483268 7.482331669219 + 13.969861825401 7.482331669219 380.076546325286 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.074715 0.477505 0.477505 -1.029724 + 1 0 1 0 -0.204250 -0.888451 -0.888451 1.572653 + 1 0 0 1 -0.106759 -1.664065 -1.664065 3.221372 + + 2 2 0 0 -18.981908 -73.689936 -73.689936 128.397964 + 2 1 1 0 0.318134 -3.822036 -3.822036 7.962206 + 2 1 0 1 0.145118 4.403390 4.403390 -8.661662 + 2 0 2 0 -19.683048 -68.681239 -68.681239 117.679430 + 2 0 1 1 -0.631734 2.272062 2.272062 -5.175858 + 2 0 0 2 -20.923010 -16.763174 -16.763174 12.603338 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437365 -1.297286 0.300088 0.002205 -0.004397 -0.005078 + 2 C -0.047455 0.296612 0.389401 0.005154 -0.007094 -0.010626 + 3 H -2.876113 -1.960204 -1.638476 -0.004954 -0.004995 -0.004267 + 4 H -4.003092 -0.140042 0.955553 0.007988 0.002037 -0.001510 + 5 H -2.259458 -3.007780 1.465396 0.001069 -0.004421 -0.001956 + 6 C 2.309613 -1.224616 -0.067924 0.005243 -0.007329 0.001381 + 7 H 2.347697 -3.048071 0.961318 0.003390 -0.003465 0.021083 + 8 H 4.070969 -0.207436 0.307673 0.003356 -0.001971 0.001369 + 9 H 1.710479 -0.935499 -2.056215 -0.038180 0.045503 0.013308 + 10 C 0.101655 2.775782 -0.033030 0.004532 -0.002491 -0.014839 + 11 H -1.546041 3.965169 0.048176 0.003116 -0.006658 0.004987 + 12 H 1.967153 3.603571 -0.353264 0.007082 -0.004719 -0.003852 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.33049876108538 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 713.9 + Time prior to 1st pass: 713.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2330833968 -2.76D+02 1.06D-04 8.61D-06 714.6 + d= 0,ls=0.0,diis 2 -156.2330859639 -2.57D-06 5.62D-05 1.15D-06 714.9 + d= 0,ls=0.0,diis 3 -156.2330857186 2.45D-07 3.14D-05 3.22D-06 715.3 + d= 0,ls=0.0,diis 4 -156.2330861842 -4.66D-07 5.01D-06 9.03D-08 715.6 + d= 0,ls=0.0,diis 5 -156.2330861955 -1.13D-08 2.53D-06 5.01D-09 715.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2330861964 -9.27D-10 6.64D-07 8.86D-10 716.1 + d= 0,ls=0.0,diis 7 -156.2330861966 -1.26D-10 2.83D-07 3.20D-11 716.4 + + + Total DFT energy = -156.233086196562 + One electron energy = -446.108618539212 + Coulomb energy = 194.206970848428 + Exchange-Corr. energy = -24.525106169414 + Nuclear repulsion energy = 120.193667663636 + + Numeric. integr. density = 31.999986940114 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009126D+01 + MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985551 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.421698D-01 + MO Center= 1.3D-01, 5.1D-02, -4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.448587 2 C s 30 0.189616 6 C s + 10 -0.173234 2 C s 6 0.167943 1 C s + 11 0.163621 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.028270D-01 + MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574368 1 C s 30 -0.203782 6 C s + 1 -0.188664 1 C s 2 0.178876 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.664784D-01 + MO Center= 4.3D-01, 4.2D-01, 5.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413657 10 C s 30 0.402594 6 C s + 13 -0.201310 2 C py 41 -0.162769 10 C s + 40 0.158600 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307292D-01 + MO Center= 4.9D-01, 9.7D-02, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458233 2 C s 30 -0.330422 6 C s + 45 -0.297667 10 C s 6 -0.163541 1 C s + 27 -0.159245 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.757815D-01 + MO Center= -1.2D-01, -1.4D-01, -1.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177667 2 C px 42 0.172312 10 C px + 15 -0.169838 2 C s 3 -0.150163 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.488408D-01 + MO Center= -5.0D-02, 1.3D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.209079 2 C py 43 -0.203663 10 C py + 27 0.191363 6 C px 45 -0.188519 10 C s + 4 0.176321 1 C py 17 0.170223 2 C py + 3 -0.159481 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.310657D-01 + MO Center= -6.1D-01, -2.1D-01, 3.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278500 1 C pz 9 0.219604 1 C pz + 42 0.157155 10 C px 19 -0.153902 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.850495D-01 + MO Center= -5.4D-01, -2.9D-03, 4.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.231855 10 C py 13 0.218620 2 C py + 4 -0.195528 1 C py 21 -0.173513 4 H s + 22 -0.169481 4 H s 8 -0.154541 1 C py + 5 -0.152697 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.758878D-01 + MO Center= 5.4D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245522 10 C px 4 0.194957 1 C py + 46 0.179072 10 C px 28 -0.173138 6 C py + 8 0.155261 1 C py 51 0.156019 12 H s + 23 -0.152027 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.591731D-01 + MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.218900 1 C px 7 0.171467 1 C px + 37 0.171136 8 H s 28 0.163750 6 C py + 13 -0.159716 2 C py 12 -0.157655 2 C px + 36 0.156306 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.376908D-01 + MO Center= 1.2D-01, -7.5D-02, -3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234897 2 C px 39 -0.191937 9 H s + 27 -0.178948 6 C px 14 0.177573 2 C pz + 16 0.176124 2 C px 28 0.159111 6 C py + 18 0.153819 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.773467D-01 + MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.426017 10 C pz 33 -0.385240 6 C pz + 44 0.339677 10 C pz 29 -0.289337 6 C pz + 18 0.199255 2 C pz 39 0.175912 9 H s + 30 0.173952 6 C s + + Vector 17 Occ=0.000000D+00 E= 2.000622D-02 + MO Center= 3.3D-01, 3.1D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.540508 2 C pz 48 -0.538949 10 C pz + 30 0.515727 6 C s 33 -0.404899 6 C pz + 14 0.306389 2 C pz 45 0.304472 10 C s + 44 -0.299255 10 C pz 20 0.235170 3 H s + 29 -0.230635 6 C pz 35 -0.228373 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.846736D-02 + MO Center= 3.5D-01, -2.1D-01, -7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.217298 9 H s 18 0.558098 2 C pz + 30 -0.495570 6 C s 20 0.482149 3 H s + 6 -0.344581 1 C s 33 0.335250 6 C pz + 15 -0.316077 2 C s 14 0.255494 2 C pz + 38 0.217886 9 H s 35 0.201707 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.283144D-01 + MO Center= -3.0D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.360194 1 C s 22 -0.847246 4 H s + 24 -0.846209 5 H s 52 -0.663281 12 H s + 37 -0.652809 8 H s 45 0.606735 10 C s + 30 0.529918 6 C s 47 0.502661 10 C py + 50 -0.487689 11 H s 31 0.472983 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.598803D-01 + MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.091604 7 H s 32 0.820882 6 C py + 37 -0.787055 8 H s 24 0.781516 5 H s + 8 0.775287 1 C py 22 -0.712174 4 H s + 6 0.541063 1 C s 15 -0.384790 2 C s + 33 -0.378047 6 C pz 52 -0.310363 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.642440D-01 + MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.912908 4 H s 50 0.907149 11 H s + 24 -0.834780 5 H s 7 0.805836 1 C px + 52 -0.769218 12 H s 46 0.714895 10 C px + 8 -0.461265 1 C py 6 0.446442 1 C s + 16 0.368933 2 C px 30 -0.362197 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.763596D-01 + MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.673638 1 C s 20 -1.141526 3 H s + 30 -0.778457 6 C s 52 0.762617 12 H s + 37 0.716119 8 H s 45 -0.711967 10 C s + 24 -0.690875 5 H s 22 -0.533091 4 H s + 35 0.445857 7 H s 31 -0.390570 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.981695D-01 + MO Center= 7.6D-01, -4.8D-02, 1.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.709287 6 C s 45 -1.049081 10 C s + 37 -1.019246 8 H s 35 -0.942424 7 H s + 50 0.734950 11 H s 52 0.677114 12 H s + 15 -0.649010 2 C s 20 -0.562766 3 H s + 9 -0.482184 1 C pz 33 0.393649 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.058201D-01 + MO Center= -9.5D-01, 9.9D-02, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.335022 10 C s 20 -1.208457 3 H s + 9 -1.097018 1 C pz 50 -0.832375 11 H s + 22 0.795108 4 H s 24 0.644124 5 H s + 52 -0.622391 12 H s 15 -0.546762 2 C s + 18 0.449827 2 C pz 39 0.416899 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.396136D-01 + MO Center= -3.0D-01, 7.3D-03, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.430544 2 C s 7 -0.972241 1 C px + 6 -0.924141 1 C s 50 0.906455 11 H s + 30 -0.800860 6 C s 31 0.726627 6 C px + 45 -0.730223 10 C s 46 0.671585 10 C px + 24 0.589009 5 H s 32 -0.527830 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.431377D-01 + MO Center= 1.9D-01, -9.7D-02, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.315684 2 C s 37 -0.994132 8 H s + 35 0.977022 7 H s 8 -0.931453 1 C py + 22 0.789209 4 H s 32 0.781689 6 C py + 6 -0.737800 1 C s 52 0.684764 12 H s + 50 -0.652270 11 H s 31 0.612286 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.431070D-01 + MO Center= 3.1D-01, 1.8D-01, 6.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.291018 2 C px 46 -1.345401 10 C px + 30 -1.331917 6 C s 32 -1.172568 6 C py + 15 1.039637 2 C s 31 1.036010 6 C px + 52 1.038108 12 H s 50 -1.001404 11 H s + 6 0.933628 1 C s 7 0.841799 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.955759D-01 + MO Center= 1.3D-01, 9.5D-01, -3.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.830753 2 C py 45 -2.464105 10 C s + 47 2.366798 10 C py 15 1.617892 2 C s + 31 -1.122174 6 C px 37 0.727438 8 H s + 7 0.713211 1 C px 30 0.648725 6 C s + 52 -0.470519 12 H s 48 -0.461835 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.452639D-01 + MO Center= -1.7D-01, -4.2D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.513719 1 C py 7 0.479142 1 C px + 31 -0.461626 6 C px 47 0.431444 10 C py + 3 -0.424857 1 C px 43 -0.410714 10 C py + 27 0.394929 6 C px 21 0.367418 4 H s + 32 -0.316944 6 C py 4 0.300137 1 C py + + + center of mass + -------------- + x = -0.00891457 y = 0.06549480 z = 0.09942826 + + moments of inertia (a.u.) + ------------------ + 196.712499458418 -10.623652117715 7.162905220929 + -10.623652117715 212.617044719253 18.520140583411 + 7.162905220929 18.520140583411 382.338985850394 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.254409 0.283719 0.283719 -0.821848 + 1 0 1 0 -0.230245 -0.783431 -0.783431 1.336616 + 1 0 0 1 -0.039093 -1.403903 -1.403903 2.768712 + + 2 2 0 0 -19.295793 -74.235996 -74.235996 129.176199 + 2 1 1 0 0.745106 -3.638376 -3.638376 8.021858 + 2 1 0 1 0.207576 2.336282 2.336282 -4.464988 + 2 0 2 0 -20.401340 -68.733634 -68.733634 117.065928 + 2 0 1 1 -0.690138 5.563854 5.563854 -11.817847 + 2 0 0 2 -21.112607 -16.894158 -16.894158 12.675710 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.438046 -1.303903 0.293636 0.001545 -0.003964 -0.003484 + 2 C 0.021096 0.217099 0.266330 0.012643 -0.020217 -0.009029 + 3 H -2.990041 -1.924576 -1.616202 -0.003509 -0.002389 -0.003042 + 4 H -3.935997 -0.100310 1.033616 0.004158 0.001096 -0.001389 + 5 H -2.261098 -3.006160 1.462216 -0.000291 -0.003043 -0.001274 + 6 C 2.371904 -1.281263 0.116151 0.005028 -0.006168 0.024095 + 7 H 2.389064 -3.128400 1.099411 0.003951 -0.005798 0.022596 + 8 H 4.116927 -0.205024 0.301757 0.002759 0.000374 -0.000866 + 9 H 1.124143 -0.182207 -2.037457 -0.043987 0.057122 -0.009809 + 10 C 0.100228 2.758579 -0.208486 0.006416 -0.006258 -0.026027 + 11 H -1.551005 3.898833 0.062511 0.006175 -0.006372 0.008479 + 12 H 1.955062 3.641392 -0.342924 0.005113 -0.004382 -0.000249 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23308619656166 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 717.1 + Time prior to 1st pass: 717.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2307171385 -2.76D+02 1.16D-04 9.77D-06 717.8 + d= 0,ls=0.0,diis 2 -156.2307201162 -2.98D-06 5.70D-05 9.56D-07 718.1 + d= 0,ls=0.0,diis 3 -156.2307198570 2.59D-07 3.15D-05 3.20D-06 718.4 + d= 0,ls=0.0,diis 4 -156.2307203233 -4.66D-07 5.09D-06 8.33D-08 718.7 + d= 0,ls=0.0,diis 5 -156.2307203336 -1.02D-08 2.82D-06 7.09D-09 719.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2307203349 -1.29D-09 7.09D-07 9.70D-10 719.2 + d= 0,ls=0.0,diis 7 -156.2307203350 -1.38D-10 3.43D-07 4.11D-11 719.5 + + + Total DFT energy = -156.230720334988 + One electron energy = -446.060801382660 + Coulomb energy = 194.180743770941 + Exchange-Corr. energy = -24.524714639763 + Nuclear repulsion energy = 120.174051916494 + + Numeric. integr. density = 31.999978586073 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009160D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985556 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.428060D-01 + MO Center= 1.1D-01, 9.2D-02, -5.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451436 2 C s 45 0.186920 10 C s + 10 -0.173566 2 C s 6 0.167623 1 C s + 11 0.163761 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.031076D-01 + MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574456 1 C s 45 -0.201602 10 C s + 1 -0.188785 1 C s 2 0.179027 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.662104D-01 + MO Center= 5.6D-01, 1.9D-01, 8.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413160 6 C s 45 -0.401754 10 C s + 13 -0.175133 2 C py 26 0.162526 6 C s + 25 -0.158441 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.313237D-01 + MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457126 2 C s 45 -0.332044 10 C s + 30 -0.299572 6 C s 43 -0.184276 10 C py + 6 -0.162333 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.760624D-01 + MO Center= -2.0D-01, -2.3D-02, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.188107 1 C px 15 0.172121 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.489924D-01 + MO Center= 5.8D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.220889 1 C py 27 0.199006 6 C px + 30 0.188394 6 C s 42 -0.167743 10 C px + 8 0.156397 1 C py 12 -0.151979 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.312877D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.257705 1 C pz 9 0.204239 1 C pz + 28 0.180725 6 C py 19 -0.154782 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.845464D-01 + MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.197018 1 C pz 28 -0.175638 6 C py + 23 0.174103 5 H s 27 0.171869 6 C px + 24 0.170470 5 H s 9 0.160152 1 C pz + 12 -0.159986 2 C px 43 -0.157222 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.760488D-01 + MO Center= 1.3D-01, 5.4D-02, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.225375 10 C px 28 -0.203274 6 C py + 4 0.194033 1 C py 46 0.168646 10 C px + 8 0.154122 1 C py 36 -0.153034 8 H s + 32 -0.152073 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.596365D-01 + MO Center= -4.2D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.229141 2 C px 3 0.222487 1 C px + 42 0.204335 10 C px 7 0.177280 1 C px + 27 0.174153 6 C px 52 0.165565 12 H s + 46 0.161855 10 C px 51 0.151379 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.388151D-01 + MO Center= -7.5D-03, 1.4D-01, -6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.256610 2 C py 43 -0.201249 10 C py + 17 0.192455 2 C py 39 -0.191860 9 H s + 44 0.172793 10 C pz 29 0.150362 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.753136D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.418320 6 C pz 48 -0.397010 10 C pz + 29 0.326314 6 C pz 44 -0.308896 10 C pz + 18 0.214252 2 C pz 45 0.172616 10 C s + 39 0.170943 9 H s 14 0.156082 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.813042D-02 + MO Center= 4.5D-01, 1.8D-01, -1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.541277 10 C s 33 -0.521281 6 C pz + 18 0.484385 2 C pz 48 -0.433440 10 C pz + 30 0.314087 6 C s 39 -0.306497 9 H s + 29 -0.293897 6 C pz 14 0.280727 2 C pz + 44 -0.246354 10 C pz 50 -0.233438 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.783017D-02 + MO Center= 8.8D-02, 1.8D-01, -7.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.201297 9 H s 18 0.614032 2 C pz + 20 0.500431 3 H s 45 -0.433234 10 C s + 6 -0.338362 1 C s 15 -0.329646 2 C s + 48 0.284191 10 C pz 14 0.282183 2 C pz + 38 0.209936 9 H s 9 0.189984 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.280748D-01 + MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.361140 1 C s 22 -0.847789 4 H s + 24 -0.851337 5 H s 37 -0.659079 8 H s + 52 -0.648405 12 H s 30 0.603929 6 C s + 45 0.538960 10 C s 47 0.535210 10 C py + 35 -0.487559 7 H s 50 -0.483160 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.602474D-01 + MO Center= -6.1D-01, 5.7D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.077899 11 H s 46 0.854417 10 C px + 22 0.799903 4 H s 52 -0.788039 12 H s + 24 -0.731133 5 H s 7 0.693989 1 C px + 6 0.542897 1 C s 8 -0.467863 1 C py + 15 -0.393384 2 C s 37 -0.300839 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.641092D-01 + MO Center= -1.8D-01, -6.1D-01, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.918774 7 H s 8 0.901984 1 C py + 24 0.890820 5 H s 22 -0.836793 4 H s + 37 -0.758611 8 H s 32 0.680577 6 C py + 6 0.491680 1 C s 45 -0.358960 10 C s + 15 -0.351869 2 C s 50 0.327417 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.763623D-01 + MO Center= -3.4D-01, -1.5D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.670522 1 C s 20 -1.142541 3 H s + 37 0.779249 8 H s 45 -0.763842 10 C s + 30 -0.721064 6 C s 52 0.715028 12 H s + 22 -0.671227 4 H s 24 -0.549207 5 H s + 31 -0.440247 6 C px 50 0.436053 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.986241D-01 + MO Center= 3.7D-01, 7.4D-01, 4.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.724654 10 C s 30 -1.075227 6 C s + 52 -1.025179 12 H s 50 -0.954197 11 H s + 35 0.742814 7 H s 37 0.694136 8 H s + 15 -0.619094 2 C s 20 -0.530280 3 H s + 9 -0.485451 1 C pz 17 -0.414725 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.055887D-01 + MO Center= -4.4D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.316521 6 C s 20 -1.221793 3 H s + 9 -1.120190 1 C pz 35 -0.818985 7 H s + 24 0.804193 5 H s 22 0.641985 4 H s + 37 -0.603895 8 H s 15 -0.574626 2 C s + 39 0.431016 9 H s 18 0.418756 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.391201D-01 + MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.489145 2 C s 6 -0.959613 1 C s + 35 0.872363 7 H s 47 0.853688 10 C py + 8 -0.802302 1 C py 45 -0.802551 10 C s + 30 -0.740752 6 C s 7 -0.638987 1 C px + 31 0.600055 6 C px 22 0.559738 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.436882D-01 + MO Center= 1.1D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.197513 2 C s 46 1.023821 10 C px + 50 1.006603 11 H s 52 -1.005041 12 H s + 7 -0.859372 1 C px 24 0.781474 5 H s + 37 0.707574 8 H s 35 -0.692396 7 H s + 6 -0.674583 1 C s 32 -0.651401 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.435164D-01 + MO Center= 3.0D-01, 2.2D-01, 6.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.724844 2 C py 16 1.509650 2 C px + 47 1.468859 10 C py 32 -1.423428 6 C py + 45 -1.333690 10 C s 7 1.134128 1 C px + 15 1.074558 2 C s 37 1.024158 8 H s + 35 -0.996001 7 H s 6 0.929863 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.951518D-01 + MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.422631 6 C s 16 2.258545 2 C px + 31 2.193160 6 C px 17 -1.733009 2 C py + 15 1.556184 2 C s 32 -0.991544 6 C py + 47 -0.838369 10 C py 8 0.826904 1 C py + 46 -0.796601 10 C px 52 0.737288 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.451871D-01 + MO Center= -4.5D-01, 7.5D-02, -4.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.621590 1 C py 46 -0.519063 10 C px + 4 -0.482307 1 C py 31 0.408212 6 C px + 42 0.399593 10 C px 27 -0.374952 6 C px + 23 0.370295 5 H s 9 -0.343646 1 C pz + 39 0.290607 9 H s 49 -0.268013 11 H s + + + center of mass + -------------- + x = 0.01993903 y = 0.01606635 z = 0.10703722 + + moments of inertia (a.u.) + ------------------ + 196.860232173589 -11.820668783120 -1.693491113422 + -11.820668783120 217.345089358386 33.599102635528 + -1.693491113422 33.599102635528 378.051856990628 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.327851 -0.051715 -0.051715 -0.224422 + 1 0 1 0 -0.115587 -0.218816 -0.218816 0.322046 + 1 0 0 1 -0.061387 -1.497009 -1.497009 2.932631 + + 2 2 0 0 -19.327103 -74.161972 -74.161972 128.996841 + 2 1 1 0 0.681842 -4.095642 -4.095642 8.873126 + 2 1 0 1 -0.407097 -0.451295 -0.451295 0.495493 + 2 0 2 0 -20.085950 -67.421157 -67.421157 114.756364 + 2 0 1 1 0.340935 10.339107 10.339107 -20.337279 + 2 0 0 2 -21.422456 -18.341097 -18.341097 15.259739 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430579 -1.316593 0.295548 -0.002138 0.002309 -0.004192 + 2 C 0.140831 0.008438 0.290685 -0.009852 0.018988 -0.013726 + 3 H -3.003701 -1.899727 -1.618723 -0.003229 -0.002290 -0.002816 + 4 H -3.918848 -0.075346 1.027684 -0.002429 0.000742 -0.001924 + 5 H -2.292725 -3.006294 1.464865 0.002967 0.002424 -0.001588 + 6 C 2.386256 -1.283296 0.402199 0.001265 0.002615 -0.027049 + 7 H 2.449735 -3.168271 1.145449 -0.002778 0.009345 0.006362 + 8 H 4.117584 -0.181237 0.238913 -0.000963 0.006417 -0.001877 + 9 H 0.688966 0.583562 -2.149080 0.025656 -0.063982 0.008426 + 10 C 0.129261 2.688234 -0.476895 -0.005451 0.012158 0.020423 + 11 H -1.546007 3.818327 0.040572 -0.004580 0.009857 0.019190 + 12 H 1.925961 3.670332 -0.286273 0.001533 0.001418 -0.001230 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.23072033498838 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 720.2 + Time prior to 1st pass: 720.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.939D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3288606270 -2.77D+02 1.01D-04 1.94D-05 721.0 + d= 0,ls=0.0,diis 2 -156.3288640470 -3.42D-06 4.43D-05 2.26D-06 721.3 + d= 0,ls=0.0,diis 3 -156.3288640569 -9.86D-09 2.30D-05 2.25D-06 721.6 + d= 0,ls=0.0,diis 4 -156.3288643392 -2.82D-07 5.28D-06 1.18D-07 721.9 + d= 0,ls=0.0,diis 5 -156.3288643537 -1.45D-08 1.41D-06 5.76D-09 722.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3288643545 -8.10D-10 2.82D-07 1.37D-10 722.5 + d= 0,ls=0.0,diis 7 -156.3288643545 -1.89D-11 1.40D-07 1.53D-11 722.8 + + + Total DFT energy = -156.328864354539 + One electron energy = -446.827437358082 + Coulomb energy = 194.668996780353 + Exchange-Corr. energy = -24.591321747802 + Nuclear repulsion energy = 120.420897970992 + + Numeric. integr. density = 32.000022735286 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009496D+01 + MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985379 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.193680D-01 + MO Center= 8.5D-02, 9.6D-02, 1.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363484 2 C s 45 0.258662 10 C s + 6 0.195849 1 C s 30 0.164369 6 C s + 10 -0.163017 2 C s 11 0.163089 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.950946D-01 + MO Center= -7.9D-01, -2.4D-01, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.556758 1 C s 45 -0.309017 10 C s + 1 -0.182133 1 C s 2 0.172209 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.741772D-01 + MO Center= 5.7D-01, 9.8D-02, 7.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.422779 6 C s 45 -0.399419 10 C s + 26 0.170859 6 C s 25 -0.164101 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.168879D-01 + MO Center= 3.3D-01, 4.8D-02, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478864 2 C s 30 -0.284057 6 C s + 45 -0.239329 10 C s 6 -0.183038 1 C s + 43 -0.175883 10 C py 27 -0.173085 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.640392D-01 + MO Center= -4.2D-02, 3.3D-01, -7.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.184470 10 C py 49 0.156438 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.452303D-01 + MO Center= 1.8D-01, -7.6D-02, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200657 1 C py 12 -0.193465 2 C px + 42 -0.193676 10 C px 27 0.173510 6 C px + 30 0.157721 6 C s 28 -0.151034 6 C py + + Vector 11 Occ=2.000000D+00 E=-4.334449D-01 + MO Center= -1.0D-01, -1.4D-01, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.204235 6 C py 44 0.181461 10 C pz + 4 0.153552 1 C py 21 0.152603 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.929902D-01 + MO Center= -8.7D-01, -3.3D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.320622 1 C pz 9 0.255342 1 C pz + 19 -0.214165 3 H s 20 -0.202500 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.736186D-01 + MO Center= -1.7D-01, -2.8D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.202315 1 C py 27 0.201515 6 C px + 3 0.194421 1 C px 21 -0.184370 4 H s + 22 -0.180514 4 H s 36 0.168735 8 H s + 37 0.164420 8 H s 8 -0.162681 1 C py + 7 0.151063 1 C px 42 -0.150122 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563451D-01 + MO Center= -7.0D-02, 6.5D-01, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.261626 10 C px 12 0.240679 2 C px + 46 -0.212060 10 C px 52 -0.200360 12 H s + 3 -0.194150 1 C px 51 -0.189815 12 H s + 27 -0.156805 6 C px 50 0.155498 11 H s + 7 -0.152351 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.236198D-01 + MO Center= 1.4D-01, 1.4D-01, 2.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.300776 2 C py 17 0.218847 2 C py + 43 -0.214982 10 C py 44 0.215695 10 C pz + 48 0.177299 10 C pz 47 -0.164298 10 C py + 4 -0.158597 1 C py 35 0.154827 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.266847D-01 + MO Center= 6.1D-01, -2.2D-01, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.367048 6 C pz 29 0.334739 6 C pz + 18 0.331205 2 C pz 14 0.294000 2 C pz + 44 -0.168883 10 C pz 48 -0.166273 10 C pz + + Vector 17 Occ=0.000000D+00 E= 3.032303D-02 + MO Center= 4.1D-01, -3.1D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.627062 2 C pz 33 -0.587013 6 C pz + 20 0.445398 3 H s 14 0.366575 2 C pz + 39 0.365634 9 H s 29 -0.298454 6 C pz + 6 -0.212126 1 C s 9 0.171984 1 C pz + 32 -0.165075 6 C py 52 -0.159499 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.092551D-01 + MO Center= -3.5D-01, 5.0D-01, -2.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.183830 10 C s 6 1.064934 1 C s + 39 -0.818586 9 H s 22 -0.717042 4 H s + 50 -0.708898 11 H s 20 -0.506500 3 H s + 30 0.488286 6 C s 37 -0.482120 8 H s + 52 -0.454447 12 H s 24 -0.447194 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.515256D-01 + MO Center= 2.2D-01, 2.7D-01, 1.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.933063 5 H s 52 0.896397 12 H s + 39 -0.708174 9 H s 6 -0.666741 1 C s + 37 0.667615 8 H s 46 -0.665112 10 C px + 30 -0.572799 6 C s 50 -0.531802 11 H s + 48 -0.472320 10 C pz 31 -0.446140 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.667424D-01 + MO Center= 3.6D-01, -7.8D-02, 1.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.070644 7 H s 50 0.775301 11 H s + 32 0.674232 6 C py 46 0.626081 10 C px + 39 -0.592108 9 H s 37 -0.579558 8 H s + 52 -0.579817 12 H s 24 0.530039 5 H s + 48 -0.528048 10 C pz 7 0.403114 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.719506D-01 + MO Center= -2.8D-01, -1.0D-01, -6.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.931783 4 H s 37 0.885079 8 H s + 8 -0.817141 1 C py 39 -0.810527 9 H s + 24 -0.741167 5 H s 45 0.689960 10 C s + 30 -0.652978 6 C s 20 -0.551644 3 H s + 47 -0.520550 10 C py 50 0.404804 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.795542D-01 + MO Center= -8.8D-01, -1.3D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.874559 1 C s 20 -1.039665 3 H s + 22 -1.030035 4 H s 45 -1.031506 10 C s + 30 -0.581205 6 C s 39 0.521780 9 H s + 52 0.511697 12 H s 50 0.502626 11 H s + 24 -0.465635 5 H s 35 0.445046 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.011081D-01 + MO Center= 6.5D-01, 6.0D-01, 1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.375581 10 C s 30 1.323320 6 C s + 52 1.055276 12 H s 35 -0.916762 7 H s + 50 0.863825 11 H s 37 -0.742737 8 H s + 48 -0.620649 10 C pz 17 0.470579 2 C py + 39 -0.382882 9 H s 15 0.369908 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.093969D-01 + MO Center= -9.5D-01, -5.1D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288911 3 H s 9 1.181819 1 C pz + 24 -0.938100 5 H s 39 -0.642483 9 H s + 30 -0.616850 6 C s 22 -0.580853 4 H s + 15 0.538184 2 C s 50 0.520281 11 H s + 48 -0.457196 10 C pz 45 -0.417152 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.342435D-01 + MO Center= -5.9D-02, -9.9D-05, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.972060 7 H s 50 -0.921606 11 H s + 22 0.882746 4 H s 24 -0.823797 5 H s + 46 -0.820285 10 C px 8 -0.775603 1 C py + 52 0.712515 12 H s 32 0.592220 6 C py + 45 -0.590051 10 C s 37 -0.585171 8 H s + + Vector 26 Occ=0.000000D+00 E= 2.568310D-01 + MO Center= -4.2D-01, 4.1D-02, 1.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.748740 2 C s 6 -1.172963 1 C s + 7 -1.085596 1 C px 47 0.985389 10 C py + 45 -0.938247 10 C s 16 -0.679624 2 C px + 30 -0.665304 6 C s 52 -0.526230 12 H s + 46 0.492426 10 C px 8 -0.430909 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.373561D-01 + MO Center= 3.5D-01, 3.9D-02, 3.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.805423 2 C py 32 -1.295741 6 C py + 47 1.293426 10 C py 45 -1.224218 10 C s + 37 1.203325 8 H s 16 1.184274 2 C px + 7 1.167990 1 C px 35 -1.027386 7 H s + 6 0.990258 1 C s 31 -0.581256 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.054533D-01 + MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.935199 6 C s 16 2.704069 2 C px + 31 2.365341 6 C px 15 2.293765 2 C s + 17 -1.311962 2 C py 32 -1.310297 6 C py + 8 0.866818 1 C py 46 -0.734363 10 C px + 6 0.571853 1 C s 52 0.542698 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.501778D-01 + MO Center= -5.2D-01, 2.6D-01, -8.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616376 1 C py 47 -0.564374 10 C py + 4 -0.490239 1 C py 46 -0.454371 10 C px + 42 0.393855 10 C px 23 0.351212 5 H s + 51 0.337512 12 H s 27 -0.335396 6 C px + 15 -0.322275 2 C s 9 -0.313291 1 C pz + + + center of mass + -------------- + x = 0.02880030 y = -0.00552750 z = 0.13461584 + + moments of inertia (a.u.) + ------------------ + 195.356123416043 -13.938615993451 -7.139993758297 + -13.938615993451 222.839329713056 43.308990084617 + -7.139993758297 43.308990084617 369.266033845607 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.200773 -0.046368 -0.046368 -0.108038 + 1 0 1 0 0.013228 -0.042083 -0.042083 0.097393 + 1 0 0 1 -0.135299 -1.799776 -1.799776 3.464252 + + 2 2 0 0 -19.101566 -73.731804 -73.731804 128.362043 + 2 1 1 0 0.331232 -4.824692 -4.824692 9.980616 + 2 1 0 1 -0.302878 -2.024257 -2.024257 3.745636 + 2 0 2 0 -19.325314 -65.271477 -65.271477 111.217640 + 2 0 1 1 0.118255 13.321369 13.321369 -26.524484 + 2 0 0 2 -21.174073 -20.186557 -20.186557 19.199041 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.424509 -1.317370 0.302677 -0.002251 0.002830 -0.006261 + 2 C 0.160454 -0.064135 0.440832 -0.002338 0.006729 -0.014285 + 3 H -2.972638 -1.791658 -1.662322 -0.006315 -0.002635 -0.004317 + 4 H -3.919995 -0.073105 1.029546 -0.002917 0.002329 -0.003094 + 5 H -2.350801 -3.060032 1.388498 0.005880 0.005269 -0.001988 + 6 C 2.380308 -1.250959 0.578000 0.002425 0.001853 -0.015951 + 7 H 2.510026 -3.200305 1.149404 -0.004268 0.006447 0.003369 + 8 H 4.098257 -0.159531 0.222275 0.000408 0.007290 -0.005614 + 9 H 0.362458 1.442260 -2.412068 0.016879 -0.053526 0.027337 + 10 C 0.173264 2.563921 -0.640253 -0.003971 0.010107 0.000952 + 11 H -1.476615 3.715308 -0.064032 -0.003583 0.009012 0.019348 + 12 H 1.904173 3.635718 -0.274586 0.000051 0.004296 0.000505 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32886435453906 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 723.5 + Time prior to 1st pass: 723.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3637920268 -2.76D+02 1.33D-04 4.09D-05 724.3 + d= 0,ls=0.0,diis 2 -156.3638002179 -8.19D-06 2.21D-05 4.98D-07 724.6 + d= 0,ls=0.0,diis 3 -156.3638002760 -5.81D-08 8.74D-06 4.34D-07 724.9 + d= 0,ls=0.0,diis 4 -156.3638003287 -5.27D-08 2.96D-06 1.87D-08 725.2 + d= 0,ls=0.0,diis 5 -156.3638003302 -1.47D-09 1.36D-06 7.86D-09 725.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3638003312 -1.06D-09 2.32D-07 9.71D-11 725.8 + d= 0,ls=0.0,diis 7 -156.3638003313 -1.57D-11 8.01D-08 5.39D-12 726.1 + + + Total DFT energy = -156.363800331258 + One electron energy = -445.727227882368 + Coulomb energy = 194.135595888203 + Exchange-Corr. energy = -24.594943209391 + Nuclear repulsion energy = 119.822774872299 + + Numeric. integr. density = 31.999984496533 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009979D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985134 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.076445D-01 + MO Center= 6.0D-02, 5.0D-02, 3.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338589 2 C s 45 0.251364 10 C s + 6 0.223383 1 C s 30 0.188545 6 C s + 11 0.168977 2 C s 10 -0.162009 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.909629D-01 + MO Center= -7.4D-01, -1.1D-01, 2.0D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535198 1 C s 45 -0.355329 10 C s + 1 -0.175583 1 C s 2 0.166310 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770825D-01 + MO Center= 4.9D-01, 1.5D-01, 2.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.411515 6 C s 45 -0.402526 10 C s + 26 0.168573 6 C s 25 -0.160893 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.170830D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476341 2 C s 30 -0.286082 6 C s + 45 -0.199407 10 C s 6 -0.185659 1 C s + 27 -0.183636 6 C px 43 -0.155935 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.524445D-01 + MO Center= 3.6D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.251846 6 C py 34 -0.164940 7 H s + 3 -0.162858 1 C px 32 0.158794 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.435982D-01 + MO Center= 6.6D-02, -2.3D-02, 9.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207394 1 C py 27 0.199954 6 C px + 42 -0.161480 10 C px 12 -0.160262 2 C px + 23 -0.154227 5 H s 43 -0.153106 10 C py + 8 0.150002 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.347309D-01 + MO Center= -4.7D-01, 4.1D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.250156 10 C pz 48 0.179067 10 C pz + 38 -0.178024 9 H s 5 0.176613 1 C pz + 39 -0.159599 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.861889D-01 + MO Center= -9.2D-01, 4.9D-02, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.307964 1 C pz 9 0.246161 1 C pz + 19 -0.206863 3 H s 44 -0.198614 10 C pz + 20 -0.194741 3 H s 48 -0.158092 10 C pz + 38 0.151704 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719362D-01 + MO Center= -3.2D-01, -3.9D-01, 2.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221171 1 C py 27 -0.203598 6 C px + 3 -0.189420 1 C px 8 0.178650 1 C py + 23 -0.175276 5 H s 21 0.166914 4 H s + 22 0.163946 4 H s 24 -0.162125 5 H s + 36 -0.153943 8 H s 37 -0.152352 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.616226D-01 + MO Center= 9.3D-02, 7.3D-01, -9.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.278102 10 C px 12 -0.236357 2 C px + 46 0.229579 10 C px 51 0.184758 12 H s + 52 0.183979 12 H s 3 0.171589 1 C px + 27 0.161816 6 C px 50 -0.160318 11 H s + 49 -0.152207 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.309135D-01 + MO Center= 1.9D-01, -5.5D-02, 8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.277153 2 C py 43 -0.237893 10 C py + 17 0.190240 2 C py 47 -0.183675 10 C py + 4 -0.172068 1 C py 28 -0.167877 6 C py + 35 0.163680 7 H s 3 -0.158665 1 C px + 44 0.151637 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.383997D-01 + MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366405 6 C pz 29 0.338799 6 C pz + 18 0.314772 2 C pz 14 0.298318 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.265272D-02 + MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606714 6 C pz 18 0.580562 2 C pz + 20 0.394481 3 H s 14 0.357877 2 C pz + 39 0.345516 9 H s 29 -0.317952 6 C pz + 17 0.180335 2 C py 32 -0.169154 6 C py + 6 -0.156159 1 C s 9 0.150049 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.171943D-01 + MO Center= -3.3D-01, 2.5D-01, -9.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251696 1 C s 45 1.169016 10 C s + 22 -0.720058 4 H s 50 -0.651297 11 H s + 52 -0.633597 12 H s 24 -0.624687 5 H s + 30 0.611822 6 C s 39 -0.611787 9 H s + 20 -0.582443 3 H s 37 -0.570701 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584634D-01 + MO Center= 3.2D-03, 5.1D-01, -3.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.918229 12 H s 46 -0.812462 10 C px + 37 0.703522 8 H s 50 -0.701858 11 H s + 22 -0.677037 4 H s 24 0.664585 5 H s + 39 -0.588257 9 H s 30 -0.512320 6 C s + 7 -0.500358 1 C px 8 0.465899 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.687737D-01 + MO Center= 3.4D-01, -6.4D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.145406 7 H s 32 0.774588 6 C py + 24 0.742924 5 H s 37 -0.736668 8 H s + 8 0.665174 1 C py 50 0.442149 11 H s + 22 -0.418454 4 H s 6 0.376987 1 C s + 52 -0.351443 12 H s 17 0.320886 2 C py + + Vector 21 Occ=0.000000D+00 E= 1.802930D-01 + MO Center= -5.6D-03, -2.0D-01, -1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.082803 6 C s 37 -0.849859 8 H s + 20 0.819116 3 H s 6 -0.749860 1 C s + 24 0.713141 5 H s 39 0.667597 9 H s + 50 -0.642904 11 H s 35 -0.572163 7 H s + 8 0.555279 1 C py 48 0.477452 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.835503D-01 + MO Center= -7.2D-01, 3.8D-01, -3.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.674016 1 C s 45 -1.637488 10 C s + 39 1.078595 9 H s 22 -0.868277 4 H s + 20 -0.720513 3 H s 52 0.694939 12 H s + 24 -0.673927 5 H s 50 0.518629 11 H s + 48 0.411806 10 C pz 7 -0.271767 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.026207D-01 + MO Center= -1.6D-01, -2.9D-01, 1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.317736 6 C s 20 -0.889777 3 H s + 9 -0.875100 1 C pz 35 -0.845326 7 H s + 22 0.761921 4 H s 45 -0.745155 10 C s + 37 -0.653696 8 H s 52 0.570104 12 H s + 50 0.510667 11 H s 24 0.505076 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.079573D-01 + MO Center= -6.7D-01, 6.7D-01, -3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.076280 11 H s 39 -1.017297 9 H s + 20 0.931320 3 H s 48 -0.907578 10 C pz + 9 0.795793 1 C pz 22 -0.622813 4 H s + 45 -0.578633 10 C s 52 0.526615 12 H s + 47 -0.448361 10 C py 24 -0.395256 5 H s + + Vector 25 Occ=0.000000D+00 E= 2.326376D-01 + MO Center= 5.9D-02, 5.5D-02, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.958099 5 H s 52 -0.957598 12 H s + 46 0.847288 10 C px 35 -0.836967 7 H s + 8 0.795995 1 C py 22 -0.764688 4 H s + 50 0.726964 11 H s 15 -0.650876 2 C s + 37 0.644126 8 H s 45 0.584967 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.565530D-01 + MO Center= -3.5D-01, 8.4D-02, -5.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.805015 2 C s 6 -1.126836 1 C s + 7 -1.055421 1 C px 45 -1.019279 10 C s + 47 0.995607 10 C py 30 -0.740445 6 C s + 16 -0.636588 2 C px 52 -0.452989 12 H s + 46 0.449974 10 C px 8 -0.445313 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.437483D-01 + MO Center= 2.8D-01, 3.4D-02, 3.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.856175 2 C py 32 -1.300686 6 C py + 47 1.263438 10 C py 16 1.234143 2 C px + 7 1.223573 1 C px 37 1.179322 8 H s + 45 -1.169316 10 C s 35 -1.039401 7 H s + 6 1.023158 1 C s 31 -0.587860 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.192300D-01 + MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.930344 6 C s 16 2.721683 2 C px + 31 2.442614 6 C px 15 2.278594 2 C s + 17 -1.359605 2 C py 32 -1.317838 6 C py + 8 0.907316 1 C py 46 -0.768033 10 C px + 52 0.586049 12 H s 6 0.553753 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.527813D-01 + MO Center= -4.5D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579904 1 C py 46 -0.495626 10 C px + 4 -0.465734 1 C py 42 0.403088 10 C px + 47 -0.398808 10 C py 27 -0.380553 6 C px + 23 0.370932 5 H s 51 0.335539 12 H s + 31 0.292482 6 C px 7 -0.290744 1 C px + + + center of mass + -------------- + x = 0.01558811 y = 0.01021822 z = 0.09915714 + + moments of inertia (a.u.) + ------------------ + 201.301504379143 -13.787267388580 -9.577785904715 + -13.787267388580 225.662611211203 49.982736794043 + -9.577785904715 49.982736794043 370.028235746949 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172960 0.243205 0.243205 -0.659370 + 1 0 1 0 0.039277 -0.392277 -0.392277 0.823830 + 1 0 0 1 -0.165230 -1.208566 -1.208566 2.251902 + + 2 2 0 0 -19.037789 -73.338193 -73.338193 127.638596 + 2 1 1 0 0.234973 -4.736410 -4.736410 9.707794 + 2 1 0 1 -0.169059 -2.710693 -2.710693 5.252328 + 2 0 2 0 -19.175532 -66.215070 -66.215070 113.254608 + 2 0 1 1 -0.281340 15.459115 15.459115 -31.199571 + 2 0 0 2 -20.882191 -21.382426 -21.382426 21.882661 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.416783 -1.331371 0.303706 -0.001767 0.001468 -0.002497 + 2 C 0.159704 -0.057307 0.348924 -0.000728 0.002232 0.004065 + 3 H -3.054184 -1.625381 -1.667349 -0.004186 -0.001245 -0.003678 + 4 H -3.868582 -0.151612 1.207605 -0.002605 0.002005 -0.002216 + 5 H -2.322868 -3.171853 1.228000 0.002864 0.001997 -0.001441 + 6 C 2.373188 -1.221922 0.639551 0.001075 0.002232 -0.004025 + 7 H 2.510427 -3.200612 1.149604 -0.002338 0.000866 -0.000299 + 8 H 4.102066 -0.163069 0.254574 0.000371 0.005720 -0.005740 + 9 H -0.092761 2.080199 -2.738117 0.005157 -0.019249 0.007652 + 10 C 0.142319 2.567359 -0.739609 0.000934 0.000451 0.003413 + 11 H -1.410296 3.731326 -0.015992 0.000784 0.001069 0.004582 + 12 H 1.926256 3.584278 -0.481851 0.000439 0.002454 0.000184 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36380033125752 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 726.8 + Time prior to 1st pass: 726.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713738820 -2.76D+02 2.23D-05 1.21D-06 727.4 + d= 0,ls=0.0,diis 2 -156.3713741643 -2.82D-07 6.11D-06 4.50D-08 727.7 + d= 0,ls=0.0,diis 3 -156.3713741660 -1.68D-09 2.86D-06 4.62D-08 728.0 + d= 0,ls=0.0,diis 4 -156.3713741718 -5.85D-09 4.15D-07 2.46D-10 728.2 + d= 0,ls=0.0,diis 5 -156.3713741718 -4.26D-12 2.15D-07 2.40D-10 728.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3713741719 -3.18D-11 3.89D-08 3.81D-12 728.8 + d= 0,ls=0.0,diis 7 -156.3713741719 1.71D-13 2.33D-08 3.50D-13 729.1 + + + Total DFT energy = -156.371374171871 + One electron energy = -444.848000590424 + Coulomb energy = 193.689910155854 + Exchange-Corr. energy = -24.587686923298 + Nuclear repulsion energy = 119.374403185996 + + Numeric. integr. density = 31.999982335254 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010141D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985103 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.039862D-01 + MO Center= 5.0D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333304 2 C s 45 0.243835 10 C s + 6 0.233717 1 C s 30 0.197406 6 C s + 11 0.171213 2 C s 10 -0.162069 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.899021D-01 + MO Center= -6.7D-01, 6.7D-02, -7.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507178 1 C s 45 -0.406812 10 C s + 1 -0.166294 1 C s 2 0.157415 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783436D-01 + MO Center= 4.2D-01, 3.4D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414053 6 C s 45 -0.360827 10 C s + 6 -0.212581 1 C s 26 0.171136 6 C s + 25 -0.162587 6 C s 12 0.157373 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.187984D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468589 2 C s 30 -0.284211 6 C s + 45 -0.190859 10 C s 6 -0.185442 1 C s + 27 -0.183971 6 C px 43 -0.154439 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520426D-01 + MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.249066 6 C py 3 -0.173568 1 C px + 32 0.159412 6 C py 34 -0.160030 7 H s + 13 0.153510 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.431196D-01 + MO Center= 8.0D-02, -6.3D-02, 7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217131 1 C py 27 0.204532 6 C px + 12 -0.177951 2 C px 42 -0.171588 10 C px + 8 0.156429 1 C py 23 -0.155059 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.311468D-01 + MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.242766 10 C pz 5 0.219135 1 C pz + 48 0.178197 10 C pz 9 0.160922 1 C pz + 38 -0.156588 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.842909D-01 + MO Center= -8.8D-01, 3.2D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.282496 1 C pz 44 -0.242768 10 C pz + 9 0.226192 1 C pz 48 -0.194088 10 C pz + 19 -0.181684 3 H s 20 -0.167749 3 H s + 38 0.165309 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702217D-01 + MO Center= -2.9D-01, -3.5D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229865 1 C py 23 -0.192442 5 H s + 8 0.184908 1 C py 24 -0.181188 5 H s + 42 0.174047 10 C px 27 -0.171615 6 C px + 3 -0.158339 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.638004D-01 + MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.259163 10 C px 12 0.240385 2 C px + 46 -0.216306 10 C px 3 -0.182075 1 C px + 27 -0.181984 6 C px 51 -0.162069 12 H s + 52 -0.157328 12 H s 16 0.151244 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.335687D-01 + MO Center= 2.1D-01, -9.4D-02, 7.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.258982 2 C py 43 -0.242445 10 C py + 47 -0.187947 10 C py 3 -0.183540 1 C px + 17 0.177759 2 C py 4 -0.166997 1 C py + 28 -0.162214 6 C py 35 0.157847 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.410433D-01 + MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.364652 6 C pz 29 0.336597 6 C pz + 18 0.302634 2 C pz 14 0.294552 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.510557D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611456 6 C pz 18 0.580687 2 C pz + 14 0.356595 2 C pz 20 0.329069 3 H s + 29 -0.325288 6 C pz 39 0.308275 9 H s + 22 -0.207288 4 H s 17 0.196144 2 C py + 50 -0.190224 11 H s 32 -0.185647 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.184652D-01 + MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252526 1 C s 45 1.197822 10 C s + 52 -0.676981 12 H s 22 -0.665964 4 H s + 24 -0.662818 5 H s 30 0.652816 6 C s + 50 -0.631633 11 H s 20 -0.611998 3 H s + 39 -0.603155 9 H s 37 -0.557692 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.575035D-01 + MO Center= -1.7D-01, 4.1D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.865671 12 H s 46 0.824941 10 C px + 22 0.688230 4 H s 24 -0.687984 5 H s + 50 0.688368 11 H s 39 0.626875 9 H s + 37 -0.610341 8 H s 20 0.541565 3 H s + 8 -0.519976 1 C py 7 0.495800 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.669672D-01 + MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.057541 7 H s 37 -0.855782 8 H s + 32 0.747252 6 C py 24 0.671713 5 H s + 8 0.638114 1 C py 6 0.484330 1 C s + 45 -0.460900 10 C s 22 -0.423114 4 H s + 50 0.389234 11 H s 52 -0.390293 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.832172D-01 + MO Center= -7.6D-01, 2.3D-01, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.721869 1 C s 45 -1.574707 10 C s + 24 -0.876493 5 H s 39 0.843438 9 H s + 20 -0.819796 3 H s 50 0.714214 11 H s + 22 -0.693649 4 H s 52 0.686420 12 H s + 47 -0.285777 10 C py 7 -0.255694 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.879993D-01 + MO Center= 3.0D-01, -4.4D-02, -1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.294932 6 C s 37 -0.831574 8 H s + 39 0.812277 9 H s 35 -0.777158 7 H s + 45 -0.764109 10 C s 48 0.576748 10 C pz + 20 0.571969 3 H s 52 0.572576 12 H s + 22 -0.549341 4 H s 24 0.535219 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.999527D-01 + MO Center= -3.5D-01, -2.1D-01, 1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.203678 6 C s 9 -0.914406 1 C pz + 20 -0.891470 3 H s 22 0.876190 4 H s + 35 -0.762031 7 H s 37 -0.599026 8 H s + 45 -0.599009 10 C s 50 0.583786 11 H s + 48 -0.539074 10 C pz 52 0.476006 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.052240D-01 + MO Center= -8.1D-01, 7.5D-01, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.118771 11 H s 39 1.046412 9 H s + 48 0.953785 10 C pz 20 -0.890914 3 H s + 22 0.798099 4 H s 9 -0.763013 1 C pz + 47 0.413639 10 C py 45 0.319545 10 C s + 30 -0.298440 6 C s 52 -0.288258 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.343592D-01 + MO Center= 1.6D-01, 3.7D-02, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046711 12 H s 24 1.010296 5 H s + 46 0.868572 10 C px 35 -0.761968 7 H s + 8 0.746407 1 C py 37 0.712998 8 H s + 22 -0.617822 4 H s 50 0.560040 11 H s + 32 -0.509980 6 C py 45 0.506479 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.512551D-01 + MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.823052 2 C s 6 -1.112454 1 C s + 45 -1.031058 10 C s 7 -0.992230 1 C px + 47 0.995597 10 C py 30 -0.730142 6 C s + 16 -0.631918 2 C px 8 -0.518527 1 C py + 46 0.337802 10 C px 31 0.302262 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.445465D-01 + MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.905753 2 C py 32 -1.279611 6 C py + 7 1.268709 1 C px 47 1.243796 10 C py + 16 1.221954 2 C px 37 1.143357 8 H s + 45 -1.143985 10 C s 6 1.074518 1 C s + 35 -1.075685 7 H s 31 -0.656055 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.305532D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.888564 6 C s 16 2.681719 2 C px + 31 2.478444 6 C px 15 2.299363 2 C s + 17 -1.382783 2 C py 32 -1.311020 6 C py + 8 0.915097 1 C py 46 -0.791921 10 C px + 52 0.628240 12 H s 18 0.623283 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.507601D-01 + MO Center= -4.6D-01, 2.1D-01, -9.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616185 1 C py 46 -0.573162 10 C px + 4 -0.484601 1 C py 42 0.442308 10 C px + 23 0.371830 5 H s 51 0.348835 12 H s + 27 -0.339442 6 C px 47 -0.332871 10 C py + 43 0.271351 10 C py 15 -0.260030 2 C s + + + center of mass + -------------- + x = 0.01730363 y = 0.01181084 z = 0.04241690 + + moments of inertia (a.u.) + ------------------ + 207.950143203704 -12.963626441174 -11.322252723392 + -12.963626441174 225.293431123631 54.217667945476 + -11.322252723392 54.217667945476 372.242485223521 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172051 0.246800 0.246800 -0.665652 + 1 0 1 0 0.062110 -0.455582 -0.455582 0.973273 + 1 0 0 1 -0.111457 -0.404827 -0.404827 0.698197 + + 2 2 0 0 -19.017147 -72.605329 -72.605329 126.193510 + 2 1 1 0 0.182186 -4.475016 -4.475016 9.132217 + 2 1 0 1 -0.012348 -3.281136 -3.281136 6.549924 + 2 0 2 0 -19.124744 -67.772915 -67.772915 116.421086 + 2 0 1 1 -0.464546 16.815300 16.815300 -34.095146 + 2 0 0 2 -20.777066 -21.984844 -21.984844 23.192621 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385202 -1.362986 0.278281 -0.001211 0.000602 -0.000660 + 2 C 0.176998 -0.067597 0.190753 -0.000066 0.000896 0.003573 + 3 H -3.175952 -1.517596 -1.644310 -0.001927 -0.000483 -0.001924 + 4 H -3.745668 -0.259970 1.396148 -0.001799 0.001194 -0.000668 + 5 H -2.231952 -3.266211 1.068386 0.000947 0.000210 -0.000766 + 6 C 2.372206 -1.220603 0.641841 0.000961 0.000909 -0.000480 + 7 H 2.472230 -3.188128 1.214873 -0.001133 -0.000533 -0.000770 + 8 H 4.139514 -0.204473 0.358159 0.000470 0.003261 -0.003109 + 9 H -0.460654 2.433905 -2.819501 0.000843 -0.007112 0.000855 + 10 C 0.111645 2.597643 -0.829617 0.001297 -0.000863 0.002582 + 11 H -1.277207 3.770468 0.166528 0.000509 0.000317 0.000821 + 12 H 1.960149 3.526534 -0.729634 0.001110 0.001600 0.000546 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37137417187131 + neb: sum0,sum0_old= 9.9456452991100799E-002 0.12582882550507760 1 T 0.10000000000000002 + + neb: Path Energy # 1 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37139356396409 + neb: 3 -156.36391607306109 + neb: 4 -156.33049876108538 + neb: 5 -156.23308619656166 + neb: 6 -156.23072033498838 + neb: 7 -156.32886435453906 + neb: 8 -156.36380033125752 + neb: 9 -156.37137417187131 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37139356396409 +C -1.297067 -0.657457 0.142090 +C -0.005535 0.134586 0.080274 +H -1.453474 -1.198428 -0.805077 +H -2.153478 0.000007 0.307846 +H -1.258566 -1.415942 0.935672 +C 1.230580 -0.709287 -0.107747 +H 1.300085 -1.507299 0.640894 +H 2.148475 -0.114267 -0.074280 +H 1.137394 -1.167706 -1.100274 +C 0.059374 1.464158 0.018276 +H -0.827184 2.087119 0.062115 +H 1.021524 1.951676 -0.122681 + 12 + energy= -156.36391607306109 +C -1.294961 -0.676939 0.159795 +C -0.017331 0.142928 0.161675 +H -1.469175 -1.118120 -0.839624 +H -2.148989 -0.046269 0.407107 +H -1.231925 -1.522165 0.859032 +C 1.219082 -0.678091 -0.071539 +H 1.259528 -1.582621 0.546470 +H 2.147932 -0.115029 0.058281 +H 1.077869 -0.902200 -1.132472 +C 0.059250 1.464449 0.017332 +H -0.817900 2.098720 0.025519 +H 1.037250 1.911421 -0.167021 + 12 + energy= -156.33049876108538 +C -1.289798 -0.686494 0.158800 +C -0.025112 0.156960 0.206062 +H -1.521973 -1.037295 -0.867044 +H -2.118344 -0.074107 0.505657 +H -1.195653 -1.591648 0.775454 +C 1.222194 -0.648039 -0.035944 +H 1.242347 -1.612969 0.508707 +H 2.154263 -0.109771 0.162813 +H 0.905146 -0.495045 -1.088101 +C 0.053793 1.468880 -0.017479 +H -0.818130 2.098276 0.025494 +H 1.040972 1.906927 -0.186939 + 12 + energy= -156.23308619656166 +C -1.290158 -0.689996 0.155385 +C 0.011164 0.114884 0.140936 +H -1.582261 -1.018441 -0.855257 +H -2.082839 -0.053082 0.546966 +H -1.196521 -1.590791 0.773771 +C 1.255157 -0.678015 0.061464 +H 1.264238 -1.655477 0.581783 +H 2.178583 -0.108494 0.159683 +H 0.594870 -0.096420 -1.078175 +C 0.053038 1.459776 -0.110326 +H -0.820756 2.063173 0.033079 +H 1.034574 1.926941 -0.181468 + 12 + energy= -156.23072033498838 +C -1.286206 -0.696711 0.156397 +C 0.074524 0.004465 0.153824 +H -1.589489 -1.005292 -0.856591 +H -2.073764 -0.039871 0.543827 +H -1.213258 -1.590862 0.775173 +C 1.262752 -0.679091 0.212834 +H 1.296343 -1.676576 0.606145 +H 2.178931 -0.095907 0.126427 +H 0.364585 0.308807 -1.137244 +C 0.068402 1.422552 -0.252362 +H -0.818111 2.020571 0.021470 +H 1.019174 1.942255 -0.151489 + 12 + energy= -156.32886435453906 +C -1.282995 -0.697122 0.160170 +C 0.084908 -0.033939 0.233278 +H -1.573051 -0.948104 -0.879663 +H -2.074371 -0.038686 0.544812 +H -1.243990 -1.619298 0.734761 +C 1.259604 -0.661979 0.305864 +H 1.328248 -1.693528 0.608238 +H 2.168703 -0.084420 0.117623 +H 0.191805 0.763211 -1.276411 +C 0.091687 1.356768 -0.338807 +H -0.781391 1.966056 -0.033885 +H 1.007644 1.923938 -0.145305 + 12 + energy= -156.36380033125752 +C -1.278906 -0.704531 0.160714 +C 0.084512 -0.030326 0.184642 +H -1.616204 -0.860114 -0.882323 +H -2.047165 -0.080229 0.639037 +H -1.229208 -1.678472 0.649829 +C 1.255837 -0.646613 0.338436 +H 1.328460 -1.693690 0.608344 +H 2.170719 -0.086293 0.134715 +H -0.049087 1.100793 -1.448949 +C 0.075312 1.358587 -0.391384 +H -0.746296 1.974532 -0.008463 +H 1.019330 1.896717 -0.254984 + 12 + energy= -156.37137417187131 +C -1.262194 -0.721261 0.147260 +C 0.093664 -0.035771 0.100942 +H -1.680641 -0.803077 -0.870131 +H -1.982121 -0.137570 0.738809 +H -1.181098 -1.728404 0.565365 +C 1.255317 -0.645915 0.339647 +H 1.308247 -1.687084 0.642883 +H 2.190535 -0.108203 0.189530 +H -0.243768 1.287967 -1.492015 +C 0.059080 1.374613 -0.439014 +H -0.675869 1.995245 0.088123 +H 1.037266 1.866161 -0.386105 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 0.14972133645240082 +@neb +@neb NEB Method +@neb algorithm = 0 +@neb maxiter = 10 +@neb nbeads = 10 +@neb nhist = 10 +@neb natoms = 12 +@neb stepsize = 0.100E+00 +@neb trust = 0.100E+00 +@neb kbeads = 0.100E+01 +@neb Gmax tolerance = 0.450E-03 +@neb Grms tolerance = 0.300E-03 +@neb Xmax tolerance = 0.180E-03 +@neb Xrms tolerance = 0.120E-03 +@neb + +@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime +@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 1 -156.323332 -156.233086 -156.373243 -156.230720 1.49721 0.00876 0.00099 0.01469 10778.8 + ok + + neb: iteration # 2 2 + neb: using fixed point + neb: ||,= 6.7668920160537799E-002 0.19691473406396096 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 729.8 + Time prior to 1st pass: 729.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.761D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712928794 -2.76D+02 1.21D-04 3.34D-05 730.6 + d= 0,ls=0.0,diis 2 -156.3713011266 -8.25D-06 1.81D-05 2.93D-07 730.9 + d= 0,ls=0.0,diis 3 -156.3713012066 -8.00D-08 5.04D-06 1.02D-07 731.2 + d= 0,ls=0.0,diis 4 -156.3713012189 -1.23D-08 1.75D-06 6.06D-09 731.5 + d= 0,ls=0.0,diis 5 -156.3713012194 -5.21D-10 7.21D-07 2.60D-09 731.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3713012198 -3.42D-10 1.41D-07 4.61D-11 732.1 + d= 0,ls=0.0,diis 7 -156.3713012198 -7.28D-12 5.02D-08 1.72D-12 732.4 + + + Total DFT energy = -156.371301219765 + One electron energy = -445.196433611919 + Coulomb energy = 193.867407428814 + Exchange-Corr. energy = -24.594515046246 + Nuclear repulsion energy = 119.552240009586 + + Numeric. integr. density = 31.999983158238 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010088D+01 + MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985100 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.049210D-01 + MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333012 2 C s 30 0.243467 6 C s + 6 0.234444 1 C s 45 0.196259 10 C s + 11 0.171266 2 C s 10 -0.162176 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903485D-01 + MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506463 1 C s 30 -0.407861 6 C s + 1 -0.166033 1 C s 2 0.157117 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787329D-01 + MO Center= 2.3D-01, 3.7D-01, -6.3D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414378 10 C s 30 -0.359526 6 C s + 6 -0.212386 1 C s 13 0.196614 2 C py + 41 0.171431 10 C s 40 -0.162898 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.189321D-01 + MO Center= 2.1D-02, 4.5D-01, 1.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468826 2 C s 45 -0.283405 10 C s + 43 -0.209028 10 C py 30 -0.190962 6 C s + 6 -0.186887 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.525558D-01 + MO Center= 1.8D-02, 4.8D-01, 3.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271970 10 C px 12 0.205567 2 C px + 28 0.183089 6 C py 46 0.175815 10 C px + 49 -0.159249 11 H s 4 -0.156435 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.436707D-01 + MO Center= -3.7D-02, 1.3D-01, 5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227484 2 C py 43 -0.211348 10 C py + 27 0.206506 6 C px 3 -0.184418 1 C px + 21 0.155496 4 H s 17 0.152847 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.316697D-01 + MO Center= 4.1D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.258768 6 C pz 5 0.237956 1 C pz + 33 0.189791 6 C pz 9 0.174502 1 C pz + 14 0.158594 2 C pz 38 -0.156330 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.843750D-01 + MO Center= -1.7D-01, -9.5D-01, -8.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.291230 1 C pz 29 -0.263965 6 C pz + 9 0.233302 1 C pz 33 -0.211866 6 C pz + 19 -0.182673 3 H s 20 -0.168405 3 H s + 38 0.165642 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703222D-01 + MO Center= -4.6D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264837 1 C py 8 0.209388 1 C py + 42 0.197461 10 C px 21 0.191123 4 H s + 22 0.179391 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641275D-01 + MO Center= 5.2D-01, -2.1D-01, 1.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.275367 6 C py 13 0.261018 2 C py + 43 -0.236500 10 C py 32 -0.222521 6 C py + 17 0.164572 2 C py 36 -0.161531 8 H s + 37 -0.156240 8 H s 4 -0.153159 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.337336D-01 + MO Center= 6.5D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294638 2 C px 3 -0.240963 1 C px + 27 -0.232470 6 C px 16 0.203342 2 C px + 7 -0.194088 1 C px 31 -0.183835 6 C px + 42 -0.179607 10 C px 50 0.156778 11 H s + 46 -0.152937 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.409948D-01 + MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375922 10 C pz 44 0.347988 10 C pz + 18 0.312897 2 C pz 14 0.308926 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.532782D-02 + MO Center= 2.8D-03, 5.6D-01, 3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635000 10 C pz 18 0.614987 2 C pz + 14 0.373309 2 C pz 44 -0.339478 10 C pz + 20 0.332793 3 H s 39 0.310661 9 H s + 24 -0.206047 5 H s 35 -0.191127 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.186359D-01 + MO Center= 1.6D-02, -3.5D-01, 5.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252449 1 C s 30 1.198824 6 C s + 37 -0.675877 8 H s 24 -0.668856 5 H s + 22 -0.660928 4 H s 45 0.652149 10 C s + 35 -0.634040 7 H s 20 -0.612489 3 H s + 39 -0.604169 9 H s 52 -0.557400 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.577688D-01 + MO Center= 2.6D-01, -3.4D-01, 3.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.866605 8 H s 8 -0.724759 1 C py + 32 -0.722331 6 C py 35 -0.697925 7 H s + 22 0.689553 4 H s 24 -0.685877 5 H s + 39 -0.621112 9 H s 52 0.616533 12 H s + 20 -0.539692 3 H s 45 -0.456215 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.676494D-01 + MO Center= -2.9D-01, 7.0D-01, 7.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.065379 11 H s 52 -0.857562 12 H s + 46 0.825000 10 C px 22 0.682080 4 H s + 7 0.636615 1 C px 31 0.479762 6 C px + 6 0.469159 1 C s 30 -0.451904 6 C s + 24 -0.430150 5 H s 37 -0.396469 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.837831D-01 + MO Center= -2.1D-01, -8.0D-01, -8.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739547 1 C s 30 -1.566848 6 C s + 22 -0.884510 4 H s 20 -0.843449 3 H s + 39 0.819606 9 H s 35 0.736063 7 H s + 24 -0.680671 5 H s 37 0.671662 8 H s + 7 -0.323447 1 C px 16 0.296209 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.883390D-01 + MO Center= 1.4D-01, 1.8D-01, -2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.256369 10 C s 39 0.849657 9 H s + 52 -0.800877 12 H s 30 -0.793616 6 C s + 50 -0.765344 11 H s 33 0.676981 6 C pz + 24 -0.598354 5 H s 20 0.577477 3 H s + 37 0.577900 8 H s 9 0.571082 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.007829D-01 + MO Center= -3.7D-01, -7.6D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.252475 10 C s 9 -0.916674 1 C pz + 20 -0.875429 3 H s 24 0.855327 5 H s + 50 -0.781337 11 H s 52 -0.632653 12 H s + 30 -0.612877 6 C s 35 0.566107 7 H s + 33 -0.545174 6 C pz 37 0.494250 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.056959D-01 + MO Center= 2.5D-01, -1.1D+00, -8.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.112068 7 H s 39 1.057014 9 H s + 33 1.035092 6 C pz 20 -0.894643 3 H s + 9 -0.801273 1 C pz 24 0.799074 5 H s + 30 0.316150 6 C s 37 -0.293408 8 H s + 45 -0.290105 10 C s 29 0.267100 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.351715D-01 + MO Center= 1.0D-01, 1.6D-01, 9.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.055609 8 H s 22 1.010050 4 H s + 32 0.925105 6 C py 8 -0.801728 1 C py + 50 -0.761662 11 H s 52 0.724474 12 H s + 46 -0.634803 10 C px 24 -0.621042 5 H s + 35 0.569923 7 H s 30 0.501718 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.528253D-01 + MO Center= -8.6D-02, -3.4D-01, 1.8D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.848154 2 C s 6 -1.136255 1 C s + 31 1.048220 6 C px 30 -1.042583 6 C s + 7 -0.977148 1 C px 45 -0.725927 10 C s + 17 -0.702683 2 C py 8 -0.561450 1 C py + 47 0.375885 10 C py 52 0.293004 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.454655D-01 + MO Center= 8.2D-02, 2.2D-01, 6.4D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.330804 2 C px 46 -1.472772 10 C px + 30 -1.149845 6 C s 52 1.144333 12 H s + 6 1.090198 1 C s 50 -1.076640 11 H s + 32 -0.985751 6 C py 31 0.952065 6 C px + 8 0.942056 1 C py 7 0.925942 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.306800D-01 + MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.091050 2 C py 45 -2.902161 10 C s + 47 2.843575 10 C py 15 2.301047 2 C s + 7 0.878729 1 C px 31 -0.864033 6 C px + 37 0.629045 8 H s 22 0.603708 4 H s + 6 0.499347 1 C s 30 0.410915 6 C s + + Vector 29 Occ=0.000000D+00 E= 6.512273D-01 + MO Center= -6.1D-02, -5.0D-01, 2.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.581433 6 C px 8 0.510648 1 C py + 27 -0.465771 6 C px 7 -0.451748 1 C px + 3 0.398216 1 C px 21 -0.372217 4 H s + 43 0.362930 10 C py 36 -0.349893 8 H s + 4 -0.328433 1 C py 32 0.313983 6 C py + + + center of mass + -------------- + x = -0.00835254 y = 0.04753429 z = 0.04975703 + + moments of inertia (a.u.) + ------------------ + 200.783673120706 -3.870177938341 18.664016455010 + -3.870177938341 213.920734506410 -0.157794238319 + 18.664016455010 -0.157794238319 388.142993685581 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023041 0.146014 0.146014 -0.315069 + 1 0 1 0 -0.201390 -0.127322 -0.127322 0.053255 + 1 0 0 1 -0.073081 -0.659329 -0.659329 1.245577 + + 2 2 0 0 -18.867512 -75.233138 -75.233138 131.598763 + 2 1 1 0 0.052866 -1.171502 -1.171502 2.395869 + 2 1 0 1 -0.163450 5.852131 5.852131 -11.867711 + 2 0 2 0 -19.195707 -70.016395 -70.016395 120.837083 + 2 0 1 1 -0.154013 -0.014034 -0.014034 -0.125944 + 2 0 0 2 -20.865977 -16.679563 -16.679563 12.493148 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451058 -1.243438 0.270033 0.000522 -0.001061 -0.000434 + 2 C -0.011108 0.254571 0.155476 0.000005 0.000422 0.003438 + 3 H -2.746602 -2.260173 -1.523220 -0.000727 -0.001426 -0.001134 + 4 H -4.069885 -0.002710 0.587597 0.001614 0.000368 -0.000864 + 5 H -2.377100 -2.682067 1.764803 0.000358 -0.001865 -0.000676 + 6 C 2.324856 -1.339444 -0.202263 -0.000941 0.002236 0.001779 + 7 H 2.453905 -2.854535 1.205655 0.000514 0.000453 0.000538 + 8 H 4.059751 -0.215539 -0.132232 0.000834 -0.000065 0.000616 + 9 H 2.148365 -2.195233 -2.082976 -0.005541 0.004921 0.000114 + 10 C 0.111990 2.766948 0.034468 0.000933 -0.000055 -0.000381 + 11 H -1.562499 3.945511 0.114336 -0.000227 -0.001371 -0.000794 + 12 H 1.930915 3.686184 -0.234670 0.002656 -0.002557 -0.002203 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37130121976452 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 733.1 + Time prior to 1st pass: 733.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.767D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3633828947 -2.76D+02 1.79D-04 7.38D-05 733.7 + d= 0,ls=0.0,diis 2 -156.3633985558 -1.57D-05 2.83D-05 6.48D-07 734.1 + d= 0,ls=0.0,diis 3 -156.3633986570 -1.01D-07 1.20D-05 6.00D-07 734.4 + d= 0,ls=0.0,diis 4 -156.3633987302 -7.33D-08 4.08D-06 4.84D-08 734.6 + d= 0,ls=0.0,diis 5 -156.3633987357 -5.51D-09 1.37D-06 7.82D-09 734.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3633987368 -1.04D-09 2.56D-07 9.90D-11 735.2 + d= 0,ls=0.0,diis 7 -156.3633987368 -1.63D-11 7.89D-08 5.56D-12 735.5 + + + Total DFT energy = -156.363398736794 + One electron energy = -446.024547125408 + Coulomb energy = 194.287322312468 + Exchange-Corr. energy = -24.601110383264 + Nuclear repulsion energy = 119.974936459411 + + Numeric. integr. density = 31.999984911849 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009919D+01 + MO Center= 5.9D-02, 1.5D+00, 1.7D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985140 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.084833D-01 + MO Center= 5.5D-02, 4.6D-02, 4.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338555 2 C s 30 0.251267 6 C s + 6 0.223781 1 C s 45 0.187419 10 C s + 11 0.168914 2 C s 10 -0.162076 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.914261D-01 + MO Center= -4.8D-01, -5.5D-01, 7.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.534216 1 C s 30 -0.357591 6 C s + 1 -0.175204 1 C s 2 0.165885 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.773975D-01 + MO Center= 3.6D-01, 3.7D-01, -3.1D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412215 10 C s 30 0.400064 6 C s + 13 -0.193992 2 C py 41 -0.168967 10 C s + 40 0.161310 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.171508D-01 + MO Center= 3.7D-02, 4.2D-01, 3.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476744 2 C s 45 -0.285421 10 C s + 43 -0.203376 10 C py 30 -0.199530 6 C s + 6 -0.186949 1 C s 27 -0.150152 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528456D-01 + MO Center= 2.6D-02, 4.1D-01, 6.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.260932 10 C px 12 0.194975 2 C px + 28 0.184921 6 C py 46 0.168957 10 C px + 49 -0.163536 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.440416D-01 + MO Center= -1.3D-02, 1.1D-01, 8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.215170 2 C py 27 0.209499 6 C px + 43 -0.201216 10 C py 3 -0.175521 1 C px + 21 0.154484 4 H s + + Vector 11 Occ=2.000000D+00 E=-4.353633D-01 + MO Center= 1.2D-01, -6.2D-01, -7.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.263652 6 C pz 5 0.206338 1 C pz + 33 0.189023 6 C pz 38 -0.178321 9 H s + 39 -0.159403 9 H s 9 0.150455 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.866359D-01 + MO Center= -4.3D-01, -8.4D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306241 1 C pz 9 0.244836 1 C pz + 29 -0.226051 6 C pz 19 -0.207521 3 H s + 20 -0.195038 3 H s 33 -0.181747 6 C pz + 38 0.150845 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719702D-01 + MO Center= -5.3D-01, -1.0D-02, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.279801 1 C py 8 0.220591 1 C py + 42 0.200011 10 C px 21 0.173131 4 H s + 23 -0.169039 5 H s 24 -0.165847 5 H s + 22 0.159664 4 H s 51 0.154815 12 H s + 52 0.152941 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.617107D-01 + MO Center= 6.6D-01, -2.9D-01, 6.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.271942 6 C py 13 -0.237436 2 C py + 32 0.219033 6 C py 43 0.210772 10 C py + 36 0.184975 8 H s 37 0.183927 8 H s + 35 -0.159925 7 H s 34 -0.151736 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.309469D-01 + MO Center= 3.0D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293309 2 C px 3 -0.229073 1 C px + 27 -0.223498 6 C px 16 0.205228 2 C px + 7 -0.188116 1 C px 31 -0.176411 6 C px + 42 -0.170071 10 C px 50 0.162772 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.382435D-01 + MO Center= 2.8D-02, 6.6D-01, 5.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371402 10 C pz 44 0.344994 10 C pz + 18 0.317826 2 C pz 14 0.308225 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.293440D-02 + MO Center= -2.8D-02, 5.6D-01, 4.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.620829 10 C pz 18 0.614895 2 C pz + 20 0.398167 3 H s 14 0.371153 2 C pz + 39 0.346669 9 H s 44 -0.329311 10 C pz + 6 -0.155921 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.173560D-01 + MO Center= 3.8D-02, -4.1D-01, 1.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251314 1 C s 30 1.170107 6 C s + 24 -0.723468 5 H s 35 -0.653503 7 H s + 37 -0.631404 8 H s 22 -0.622034 4 H s + 39 -0.613882 9 H s 45 0.610973 10 C s + 20 -0.582296 3 H s 52 -0.570811 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.587167D-01 + MO Center= 4.3D-01, -2.4D-01, 9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.921638 8 H s 35 -0.715183 7 H s + 52 0.705472 12 H s 8 -0.699766 1 C py + 32 -0.700221 6 C py 24 -0.673296 5 H s + 22 0.669093 4 H s 39 -0.578882 9 H s + 45 -0.512217 10 C s 31 -0.484629 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.693735D-01 + MO Center= -4.1D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.148688 11 H s 46 0.799597 10 C px + 22 0.755112 4 H s 52 -0.740975 12 H s + 7 0.682079 1 C px 35 0.436485 7 H s + 24 -0.423656 5 H s 31 0.417976 6 C px + 16 0.364756 2 C px 6 0.354348 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.804072D-01 + MO Center= -2.1D-01, 4.4D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.066838 10 C s 20 0.858142 3 H s + 52 -0.836431 12 H s 6 -0.801830 1 C s + 22 0.722310 4 H s 35 -0.660829 7 H s + 39 0.649785 9 H s 9 0.595321 1 C pz + 33 0.597401 6 C pz 50 -0.570934 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.841375D-01 + MO Center= 1.1D-02, -8.7D-01, -1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.656767 1 C s 30 -1.660983 6 C s + 39 1.095427 9 H s 24 -0.898184 5 H s + 37 0.703635 8 H s 20 -0.690416 3 H s + 22 -0.646905 4 H s 35 0.510622 7 H s + 33 0.392716 6 C pz 16 0.317194 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.034499D-01 + MO Center= -2.9D-01, 1.1D-01, 8.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.347416 10 C s 9 -0.869022 1 C pz + 50 -0.861181 11 H s 20 -0.856874 3 H s + 30 -0.766560 6 C s 24 0.732065 5 H s + 52 -0.674394 12 H s 37 0.598487 8 H s + 35 0.530019 7 H s 22 0.506007 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.083725D-01 + MO Center= 1.9D-01, -9.7D-01, -1.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.045232 7 H s 39 -1.023835 9 H s + 33 -0.985612 6 C pz 20 0.966225 3 H s + 9 0.817513 1 C pz 24 -0.631503 5 H s + 30 -0.552606 6 C s 37 0.518577 8 H s + 22 -0.413960 4 H s 15 0.320022 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.333997D-01 + MO Center= 3.9D-02, 8.6D-02, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.960145 4 H s 37 -0.962530 8 H s + 32 0.947742 6 C py 50 -0.838495 11 H s + 24 -0.771763 5 H s 8 -0.765511 1 C py + 35 0.742254 7 H s 52 0.653347 12 H s + 46 -0.647935 10 C px 15 -0.616475 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.576318D-01 + MO Center= -1.2D-01, -3.3D-01, 1.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.828610 2 C s 6 -1.146856 1 C s + 31 1.095250 6 C px 30 -1.026953 6 C s + 7 -0.937770 1 C px 45 -0.741705 10 C s + 17 -0.683517 2 C py 8 -0.666205 1 C py + 37 -0.438854 8 H s 47 0.397648 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.444290D-01 + MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.289047 2 C px 46 -1.454793 10 C px + 52 1.180534 12 H s 30 -1.170934 6 C s + 6 1.037198 1 C s 50 -1.042065 11 H s + 31 0.996728 6 C px 32 -0.946984 6 C py + 8 0.939814 1 C py 7 0.856701 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.191462D-01 + MO Center= 4.7D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.078613 2 C py 45 -2.942289 10 C s + 47 2.765501 10 C py 15 2.281695 2 C s + 7 0.888920 1 C px 31 -0.812989 6 C px + 37 0.586868 8 H s 6 0.560326 1 C s + 22 0.536366 4 H s 32 -0.389115 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.530480D-01 + MO Center= -1.0D-01, -4.6D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.597984 6 C px 8 0.584789 1 C py + 27 -0.455797 6 C px 43 0.384772 10 C py + 21 -0.370539 4 H s 7 -0.368185 1 C px + 3 0.359151 1 C px 4 -0.353055 1 C py + 36 -0.337244 8 H s 23 0.286878 5 H s + + + center of mass + -------------- + x = -0.01921566 y = 0.05991408 z = 0.10106730 + + moments of inertia (a.u.) + ------------------ + 199.157232381667 -8.321998831413 17.171763131068 + -8.321998831413 211.738972574228 2.770425375829 + 17.171763131068 2.770425375829 383.948561644053 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.035890 0.322206 0.322206 -0.680301 + 1 0 1 0 -0.203186 -0.348858 -0.348858 0.494530 + 1 0 0 1 -0.129696 -1.368367 -1.368367 2.607038 + + 2 2 0 0 -18.877299 -74.411829 -74.411829 129.946358 + 2 1 1 0 0.137721 -2.604911 -2.604911 5.347543 + 2 1 0 1 -0.094816 5.417144 5.417144 -10.929103 + 2 0 2 0 -19.379373 -69.397552 -69.397552 119.415731 + 2 0 1 1 -0.355837 0.888543 0.888543 -2.132924 + 2 0 0 2 -20.849438 -16.786972 -16.786972 12.724505 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.447056 -1.279413 0.302770 0.001022 -0.002479 -0.001993 + 2 C -0.033482 0.271192 0.308496 0.000619 -0.000599 0.003703 + 3 H -2.779286 -2.105819 -1.588079 -0.002447 -0.003368 -0.002715 + 4 H -4.060162 -0.090031 0.777343 0.004175 0.000957 -0.001415 + 5 H -2.325630 -2.881441 1.617561 0.000855 -0.003270 -0.001734 + 6 C 2.303783 -1.279235 -0.132323 -0.000060 0.001037 0.002367 + 7 H 2.378249 -2.994021 1.027578 0.001048 0.000880 0.004761 + 8 H 4.059047 -0.216750 0.118377 0.001407 -0.001143 0.000347 + 9 H 2.028714 -1.679849 -2.139485 -0.014560 0.016639 0.004181 + 10 C 0.110964 2.767973 0.031494 0.002410 -0.001199 -0.003677 + 11 H -1.545634 3.966951 0.047523 0.000354 -0.003145 0.000274 + 12 H 1.959144 3.612390 -0.316403 0.005175 -0.004310 -0.004099 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36339873679378 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 736.2 + Time prior to 1st pass: 736.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3290609570 -2.77D+02 2.85D-04 1.40D-04 737.1 + d= 0,ls=0.0,diis 2 -156.3290855600 -2.46D-05 1.23D-04 1.80D-05 737.4 + d= 0,ls=0.0,diis 3 -156.3290857783 -2.18D-07 6.24D-05 1.68D-05 737.7 + d= 0,ls=0.0,diis 4 -156.3290878825 -2.10D-06 1.43D-05 8.93D-07 738.0 + d= 0,ls=0.0,diis 5 -156.3290879929 -1.10D-07 3.59D-06 3.47D-08 738.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3290879978 -4.96D-09 7.55D-07 1.03D-09 738.5 + d= 0,ls=0.0,diis 7 -156.3290879980 -1.43D-10 3.77D-07 1.11D-10 738.8 + + + Total DFT energy = -156.329087997988 + One electron energy = -446.895183356763 + Coulomb energy = 194.704008591368 + Exchange-Corr. energy = -24.592119762132 + Nuclear repulsion energy = 120.454206529538 + + Numeric. integr. density = 32.000022992027 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009464D+01 + MO Center= 5.3D-02, 1.5D+00, -1.9D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985380 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.193964D-01 + MO Center= 1.1D-01, 4.4D-02, 2.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.363328 2 C s 30 0.258037 6 C s + 6 0.196324 1 C s 45 0.164606 10 C s + 10 -0.163095 2 C s 11 0.163212 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.950951D-01 + MO Center= -6.3D-01, -5.1D-01, 9.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.556583 1 C s 30 -0.308841 6 C s + 1 -0.182054 1 C s 2 0.172120 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.741175D-01 + MO Center= 3.6D-01, 4.6D-01, 1.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422416 10 C s 30 0.400460 6 C s + 13 -0.196855 2 C py 41 -0.170649 10 C s + 40 0.163938 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.168681D-01 + MO Center= 1.9D-01, 2.9D-01, 6.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.479347 2 C s 45 -0.284034 10 C s + 30 -0.238793 6 C s 43 -0.187685 10 C py + 6 -0.183696 1 C s 27 -0.163127 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.639044D-01 + MO Center= 2.5D-01, -1.9D-01, 7.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.179784 10 C px 29 0.175517 6 C pz + 28 -0.159632 6 C py 34 0.156633 7 H s + 12 -0.151587 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.452598D-01 + MO Center= -5.1D-03, 2.3D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222321 10 C py 13 0.217750 2 C py + 27 0.187845 6 C px 3 -0.184385 1 C px + 45 -0.157677 10 C s 17 0.155115 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.335305D-01 + MO Center= -1.8D-01, 4.6D-03, 1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206420 10 C px 29 0.177277 6 C pz + 5 0.168133 1 C pz 23 0.151867 5 H s + 4 -0.150267 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.929429D-01 + MO Center= -7.2D-01, -5.7D-01, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.300882 1 C pz 9 0.240139 1 C pz + 19 -0.213190 3 H s 20 -0.201468 3 H s + 29 -0.161847 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735652D-01 + MO Center= -3.6D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264831 1 C py 42 0.222623 10 C px + 8 0.208327 1 C py 23 -0.184970 5 H s + 24 -0.181045 5 H s 51 0.168304 12 H s + 52 0.163796 12 H s 46 0.161512 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563264D-01 + MO Center= 5.0D-01, -3.7D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.221515 6 C py 3 0.208803 1 C px + 13 -0.204550 2 C py 37 0.200186 8 H s + 36 0.189661 8 H s 32 0.177523 6 C py + 43 0.167329 10 C py 7 0.157851 1 C px + 27 0.156463 6 C px 35 -0.154837 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.238417D-01 + MO Center= 1.8D-01, 6.8D-02, 3.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.274226 2 C px 16 0.206158 2 C px + 27 -0.193963 6 C px 3 -0.180332 1 C px + 28 0.177464 6 C py 29 0.156155 6 C pz + 50 0.154814 11 H s 7 -0.152783 1 C px + 31 -0.151147 6 C px + + Vector 16 Occ=2.000000D+00 E=-2.266360D-01 + MO Center= 1.0D-01, 6.7D-01, 3.0D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.374799 10 C pz 44 0.343253 10 C pz + 18 0.317995 2 C pz 14 0.287983 2 C pz + 29 -0.161061 6 C pz 33 -0.160700 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.030365D-02 + MO Center= -7.6D-02, 5.5D-01, 2.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.650720 2 C pz 48 -0.597193 10 C pz + 20 0.446877 3 H s 14 0.374604 2 C pz + 39 0.370975 9 H s 44 -0.310320 10 C pz + 6 -0.212551 1 C s 9 0.161523 1 C pz + 37 -0.158897 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.091875D-01 + MO Center= 2.6D-01, -5.8D-01, -8.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.184224 6 C s 6 1.059330 1 C s + 39 -0.820440 9 H s 24 -0.716575 5 H s + 35 -0.708223 7 H s 20 -0.500925 3 H s + 45 0.486115 10 C s 52 -0.480233 12 H s + 37 -0.454950 8 H s 22 -0.446281 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.514985D-01 + MO Center= 3.4D-01, 7.4D-02, 4.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.927307 4 H s 37 0.894800 8 H s + 39 -0.713233 9 H s 6 -0.679126 1 C s + 52 0.672877 12 H s 45 -0.575149 10 C s + 32 -0.552908 6 C py 35 -0.529171 7 H s + 31 -0.480698 6 C px 8 -0.467187 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.669186D-01 + MO Center= 1.3D-01, 3.4D-01, 3.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.060814 11 H s 35 0.791570 7 H s + 46 0.676117 10 C px 39 -0.634125 9 H s + 33 -0.621492 6 C pz 37 -0.589552 8 H s + 52 -0.554235 12 H s 7 0.517705 1 C px + 22 0.503243 4 H s 32 0.438724 6 C py + + Vector 21 Occ=0.000000D+00 E= 1.717888D-01 + MO Center= -2.7D-01, -1.6D-01, -3.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.931383 5 H s 52 0.896619 12 H s + 22 -0.776077 4 H s 39 -0.779763 9 H s + 30 0.677829 6 C s 45 -0.629367 10 C s + 7 -0.579059 1 C px 20 -0.539967 3 H s + 9 -0.508571 1 C pz 33 -0.491302 6 C pz + + Vector 22 Occ=0.000000D+00 E= 1.795504D-01 + MO Center= -5.8D-01, -6.8D-01, -4.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.870718 1 C s 20 -1.049936 3 H s + 30 -1.029323 6 C s 24 -1.024036 5 H s + 45 -0.589239 10 C s 35 0.507175 7 H s + 37 0.507765 8 H s 39 0.507646 9 H s + 50 0.463530 11 H s 22 -0.450559 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.012925D-01 + MO Center= 8.7D-01, 2.7D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.397855 6 C s 45 -1.302847 10 C s + 37 -1.070518 8 H s 50 0.910230 11 H s + 35 -0.882131 7 H s 52 0.734075 12 H s + 33 0.687604 6 C pz 17 0.405032 2 C py + 39 0.400740 9 H s 15 -0.396198 2 C s + + Vector 24 Occ=0.000000D+00 E= 2.093240D-01 + MO Center= -9.7D-01, -5.5D-01, -1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.299383 3 H s 9 1.145163 1 C pz + 22 -0.934963 4 H s 45 -0.671927 10 C s + 39 -0.611258 9 H s 24 -0.606492 5 H s + 15 0.512070 2 C s 35 0.484131 7 H s + 33 -0.450048 6 C pz 50 0.387950 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.346610D-01 + MO Center= -6.7D-02, 2.7D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.972578 11 H s 32 0.961024 6 C py + 35 0.924749 7 H s 24 -0.878965 5 H s + 22 0.834401 4 H s 8 -0.736417 1 C py + 37 -0.727434 8 H s 46 -0.685087 10 C px + 52 0.598105 12 H s 30 0.576529 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.572185D-01 + MO Center= -2.0D-01, -3.5D-01, 7.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.767570 2 C s 6 -1.180661 1 C s + 31 1.105049 6 C px 30 -0.942783 6 C s + 7 -0.919695 1 C px 8 -0.728765 1 C py + 17 -0.685531 2 C py 45 -0.678809 10 C s + 37 -0.512638 8 H s 47 0.407998 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.378629D-01 + MO Center= 2.0D-01, 2.9D-01, -2.8D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.206381 2 C px 46 -1.442170 10 C px + 30 -1.226361 6 C s 52 1.202708 12 H s + 31 1.044455 6 C px 50 -1.029540 11 H s + 6 0.993438 1 C s 8 0.912295 1 C py + 32 -0.885808 6 C py 7 0.782361 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.054025D-01 + MO Center= 4.8D-02, 1.2D+00, 1.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.992173 2 C py 45 -2.938582 10 C s + 47 2.655597 10 C py 15 2.292074 2 C s + 7 0.855520 1 C px 31 -0.728512 6 C px + 6 0.573124 1 C s 37 0.545544 8 H s + 48 -0.506453 10 C pz 22 0.435665 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.503612D-01 + MO Center= -5.5D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.699316 6 C px 8 0.595814 1 C py + 27 -0.446499 6 C px 7 -0.419501 1 C px + 3 0.414143 1 C px 21 -0.350583 4 H s + 43 0.344969 10 C py 36 -0.337794 8 H s + 15 0.324855 2 C s 4 -0.314555 1 C py + + + center of mass + -------------- + x = -0.02659158 y = 0.08705581 z = 0.12087244 + + moments of inertia (a.u.) + ------------------ + 196.794312931561 -11.688598923132 13.823474918895 + -11.688598923132 209.958826027044 7.745227743099 + 13.823474918895 7.745227743099 380.060214839892 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.075513 0.485362 0.485362 -1.046236 + 1 0 1 0 -0.206722 -0.900136 -0.900136 1.593550 + 1 0 0 1 -0.104478 -1.670561 -1.670561 3.236644 + + 2 2 0 0 -18.980384 -73.696628 -73.696628 128.412871 + 2 1 1 0 0.320208 -3.815300 -3.815300 7.950807 + 2 1 0 1 0.151830 4.367525 4.367525 -8.583220 + 2 0 2 0 -19.693676 -68.663885 -68.663885 117.634094 + 2 0 1 1 -0.640557 2.343357 2.343357 -5.327270 + 2 0 0 2 -20.933699 -16.768130 -16.768130 12.602560 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.437929 -1.296385 0.301145 0.002074 -0.004463 -0.005040 + 2 C -0.046272 0.295620 0.387471 0.006046 -0.008188 -0.011750 + 3 H -2.879458 -1.957484 -1.636501 -0.004874 -0.004838 -0.004057 + 4 H -4.002425 -0.138929 0.959119 0.007883 0.001942 -0.001518 + 5 H -2.259802 -3.006599 1.465800 0.001032 -0.004241 -0.002023 + 6 C 2.310492 -1.224796 -0.062118 0.006089 -0.007954 0.005589 + 7 H 2.348487 -3.050484 0.961392 0.003449 -0.003392 0.021065 + 8 H 4.072001 -0.206808 0.307143 0.003284 -0.001983 0.001122 + 9 H 1.697080 -0.917101 -2.058001 -0.039683 0.046699 0.010449 + 10 C 0.100407 2.775624 -0.036136 0.004486 -0.002261 -0.015179 + 11 H -1.547145 3.964208 0.047378 0.003317 -0.006631 0.005081 + 12 H 1.964839 3.606365 -0.351856 0.006898 -0.004690 -0.003739 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32908799798841 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 739.5 + Time prior to 1st pass: 739.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214733 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145156 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2327528325 -2.76D+02 1.58D-04 2.45D-05 740.2 + d= 0,ls=0.0,diis 2 -156.2327579350 -5.10D-06 3.73D-05 6.82D-07 740.5 + d= 0,ls=0.0,diis 3 -156.2327578969 3.80D-08 2.13D-05 1.23D-06 740.9 + d= 0,ls=0.0,diis 4 -156.2327580570 -1.60D-07 6.88D-06 9.21D-08 741.2 + d= 0,ls=0.0,diis 5 -156.2327580669 -9.92D-09 2.89D-06 1.97D-08 741.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2327580698 -2.91D-09 6.69D-07 6.35D-10 741.7 + d= 0,ls=0.0,diis 7 -156.2327580699 -1.08D-10 3.89D-07 8.71D-11 742.0 + + + Total DFT energy = -156.232758069895 + One electron energy = -446.141448317982 + Coulomb energy = 194.223570992297 + Exchange-Corr. energy = -24.525659025236 + Nuclear repulsion energy = 120.210778281025 + + Numeric. integr. density = 31.999986020455 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009112D+01 + MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985553 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.423243D-01 + MO Center= 1.3D-01, 5.0D-02, -4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.448932 2 C s 30 0.189388 6 C s + 10 -0.173274 2 C s 6 0.167848 1 C s + 11 0.163626 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.029510D-01 + MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574395 1 C s 30 -0.204050 6 C s + 1 -0.188643 1 C s 2 0.178844 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.663903D-01 + MO Center= 4.3D-01, 4.2D-01, 5.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413697 10 C s 30 0.402581 6 C s + 13 -0.201308 2 C py 41 -0.162705 10 C s + 40 0.158591 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307480D-01 + MO Center= 4.9D-01, 1.0D-01, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458594 2 C s 30 -0.330016 6 C s + 45 -0.298244 10 C s 6 -0.163681 1 C s + 27 -0.159408 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.758580D-01 + MO Center= -1.2D-01, -1.4D-01, -1.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177666 2 C px 42 0.171752 10 C px + 15 -0.169389 2 C s 3 -0.150659 1 C px + 28 0.150173 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.489337D-01 + MO Center= -5.1D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.208561 2 C py 43 -0.202885 10 C py + 27 0.191634 6 C px 45 -0.188156 10 C s + 4 0.177468 1 C py 17 0.169622 2 C py + 3 -0.158793 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.311389D-01 + MO Center= -6.1D-01, -2.1D-01, 3.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278841 1 C pz 9 0.219906 1 C pz + 42 0.156241 10 C px 19 -0.154111 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.848452D-01 + MO Center= -5.4D-01, -1.3D-03, 5.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.232366 10 C py 13 0.219816 2 C py + 4 -0.197195 1 C py 21 -0.174086 4 H s + 22 -0.170047 4 H s 8 -0.155891 1 C py + 5 -0.150722 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.758830D-01 + MO Center= 6.3D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245628 10 C px 4 0.192561 1 C py + 46 0.179129 10 C px 28 -0.174276 6 C py + 51 0.155149 12 H s 8 0.153369 1 C py + 23 -0.151051 5 H s + + Vector 14 Occ=2.000000D+00 E=-3.592174D-01 + MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.218329 1 C px 7 0.171069 1 C px + 37 0.170539 8 H s 28 0.162979 6 C py + 13 -0.159400 2 C py 12 -0.157531 2 C px + 36 0.155743 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.380546D-01 + MO Center= 1.2D-01, -7.2D-02, -3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234844 2 C px 39 -0.192084 9 H s + 27 -0.178413 6 C px 14 0.177103 2 C pz + 16 0.175686 2 C px 28 0.159047 6 C py + 18 0.153474 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.770441D-01 + MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.426687 10 C pz 33 -0.386211 6 C pz + 44 0.339876 10 C pz 29 -0.289701 6 C pz + 18 0.198286 2 C pz 39 0.175153 9 H s + 30 0.174181 6 C s + + Vector 17 Occ=0.000000D+00 E= 2.024610D-02 + MO Center= 3.2D-01, 3.2D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.547627 2 C pz 48 -0.540010 10 C pz + 30 0.507220 6 C s 33 -0.402294 6 C pz + 14 0.309628 2 C pz 45 0.304321 10 C s + 44 -0.299403 10 C pz 20 0.241339 3 H s + 29 -0.229269 6 C pz 35 -0.224935 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.767240D-02 + MO Center= 3.6D-01, -2.1D-01, -7.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.218347 9 H s 18 0.551027 2 C pz + 30 -0.497833 6 C s 20 0.475703 3 H s + 6 -0.341093 1 C s 33 0.339928 6 C pz + 15 -0.314501 2 C s 14 0.252242 2 C pz + 38 0.220076 9 H s 35 0.201924 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.283574D-01 + MO Center= -3.1D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.364532 1 C s 22 -0.848799 4 H s + 24 -0.847294 5 H s 52 -0.661117 12 H s + 37 -0.652796 8 H s 45 0.604713 10 C s + 30 0.532321 6 C s 47 0.502434 10 C py + 50 -0.487325 11 H s 35 -0.474803 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.600288D-01 + MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.090456 7 H s 32 0.821306 6 C py + 37 -0.788201 8 H s 24 0.783708 5 H s + 8 0.776940 1 C py 22 -0.712948 4 H s + 6 0.541417 1 C s 15 -0.388151 2 C s + 33 -0.376035 6 C pz 52 -0.309326 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.643335D-01 + MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.912440 4 H s 50 0.906901 11 H s + 24 -0.837820 5 H s 7 0.805465 1 C px + 52 -0.768228 12 H s 46 0.714821 10 C px + 8 -0.463555 1 C py 6 0.452967 1 C s + 16 0.367715 2 C px 30 -0.361570 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.764225D-01 + MO Center= -2.9D-01, -2.5D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.668981 1 C s 20 -1.144709 3 H s + 30 -0.778705 6 C s 52 0.764678 12 H s + 37 0.719327 8 H s 45 -0.711676 10 C s + 24 -0.683857 5 H s 22 -0.532731 4 H s + 35 0.444362 7 H s 31 -0.392969 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.982770D-01 + MO Center= 7.6D-01, -6.0D-02, 1.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.711165 6 C s 45 -1.040932 10 C s + 37 -1.016264 8 H s 35 -0.946594 7 H s + 50 0.728015 11 H s 52 0.675083 12 H s + 15 -0.647906 2 C s 20 -0.570447 3 H s + 9 -0.490006 1 C pz 33 0.391280 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.057989D-01 + MO Center= -9.4D-01, 1.1D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.343319 10 C s 20 -1.203246 3 H s + 9 -1.094062 1 C pz 50 -0.837865 11 H s + 22 0.792054 4 H s 24 0.646946 5 H s + 52 -0.628965 12 H s 15 -0.536018 2 C s + 18 0.447528 2 C pz 39 0.411860 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.398146D-01 + MO Center= -3.1D-01, 9.7D-03, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.443218 2 C s 7 -0.974459 1 C px + 6 -0.931145 1 C s 50 0.905691 11 H s + 30 -0.801122 6 C s 31 0.730131 6 C px + 45 -0.733186 10 C s 46 0.672746 10 C px + 24 0.584144 5 H s 32 -0.522874 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.432624D-01 + MO Center= 1.9D-01, -9.5D-02, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.304948 2 C s 37 -0.994963 8 H s + 35 0.981901 7 H s 8 -0.929953 1 C py + 22 0.788618 4 H s 32 0.786778 6 C py + 6 -0.732427 1 C s 52 0.686626 12 H s + 50 -0.657109 11 H s 31 0.608271 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.432524D-01 + MO Center= 3.1D-01, 1.8D-01, 6.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.294308 2 C px 30 -1.337601 6 C s + 46 -1.341910 10 C px 32 -1.178036 6 C py + 15 1.053711 2 C s 31 1.037160 6 C px + 52 1.033578 12 H s 50 -0.998644 11 H s + 6 0.934925 1 C s 7 0.844047 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.953923D-01 + MO Center= 1.4D-01, 9.4D-01, -3.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.828554 2 C py 45 -2.454835 10 C s + 47 2.360437 10 C py 15 1.602504 2 C s + 31 -1.129785 6 C px 37 0.730389 8 H s + 7 0.710623 1 C px 30 0.656434 6 C s + 52 -0.475938 12 H s 48 -0.465027 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.452297D-01 + MO Center= -1.7D-01, -4.2D-01, 2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.509847 1 C py 7 0.483965 1 C px + 31 -0.461510 6 C px 47 0.433296 10 C py + 3 -0.427175 1 C px 43 -0.410076 10 C py + 27 0.394647 6 C px 21 0.367539 4 H s + 32 -0.320258 6 C py 4 0.297741 1 C py + + + center of mass + -------------- + x = -0.00941679 y = 0.06598582 z = 0.10037711 + + moments of inertia (a.u.) + ------------------ + 196.615991349053 -10.639108683123 7.152091660363 + -10.639108683123 212.582011020447 18.596320491686 + 7.152091660363 18.596320491686 382.175878262576 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.254661 0.292037 0.292037 -0.838735 + 1 0 1 0 -0.232138 -0.794223 -0.794223 1.356308 + 1 0 0 1 -0.040667 -1.416390 -1.416390 2.792113 + + 2 2 0 0 -19.292511 -74.221091 -74.221091 129.149671 + 2 1 1 0 0.745714 -3.639981 -3.639981 8.025676 + 2 1 0 1 0.202187 2.335079 2.335079 -4.467970 + 2 0 2 0 -20.406292 -68.707713 -68.707713 117.009134 + 2 0 1 1 -0.687377 5.584828 5.584828 -11.857032 + 2 0 0 2 -21.112565 -16.898133 -16.898133 12.683701 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.438227 -1.303201 0.294610 0.001593 -0.003900 -0.003505 + 2 C 0.021193 0.216371 0.269520 0.012767 -0.020784 -0.008209 + 3 H -2.989574 -1.923218 -1.615473 -0.003540 -0.002371 -0.003004 + 4 H -3.936584 -0.099859 1.033879 0.004148 0.001051 -0.001425 + 5 H -2.261921 -3.005383 1.462644 -0.000258 -0.002899 -0.001351 + 6 C 2.370916 -1.279560 0.117899 0.004610 -0.005934 0.024371 + 7 H 2.389757 -3.128129 1.094867 0.003919 -0.005436 0.022251 + 8 H 4.116261 -0.204437 0.300214 0.002594 0.000257 -0.001016 + 9 H 1.123111 -0.175054 -2.038058 -0.043645 0.057006 -0.010100 + 10 C 0.099431 2.758192 -0.209424 0.006728 -0.006402 -0.026257 + 11 H -1.552527 3.898200 0.059650 0.006145 -0.006266 0.008434 + 12 H 1.952871 3.643377 -0.341239 0.004940 -0.004322 -0.000188 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23275806989506 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 742.7 + Time prior to 1st pass: 742.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214731 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145146 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2304778401 -2.76D+02 1.43D-04 1.95D-05 743.5 + d= 0,ls=0.0,diis 2 -156.2304817849 -3.94D-06 4.30D-05 7.50D-07 743.8 + d= 0,ls=0.0,diis 3 -156.2304816052 1.80D-07 2.71D-05 2.17D-06 744.1 + d= 0,ls=0.0,diis 4 -156.2304819050 -3.00D-07 6.76D-06 9.66D-08 744.4 + d= 0,ls=0.0,diis 5 -156.2304819171 -1.20D-08 2.20D-06 1.13D-08 744.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2304819187 -1.66D-09 4.80D-07 3.77D-10 745.0 + d= 0,ls=0.0,diis 7 -156.2304819188 -6.04D-11 3.43D-07 5.64D-11 745.3 + + + Total DFT energy = -156.230481918805 + One electron energy = -446.094724422816 + Coulomb energy = 194.197954926474 + Exchange-Corr. energy = -24.525242372415 + Nuclear repulsion energy = 120.191529949951 + + Numeric. integr. density = 31.999978135147 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009145D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985557 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.429333D-01 + MO Center= 1.1D-01, 9.2D-02, -5.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.451687 2 C s 45 0.186683 10 C s + 10 -0.173602 2 C s 6 0.167553 1 C s + 11 0.163773 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.032117D-01 + MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574492 1 C s 45 -0.201648 10 C s + 1 -0.188765 1 C s 2 0.178996 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661450D-01 + MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413097 6 C s 45 -0.401926 10 C s + 13 -0.175286 2 C py 26 0.162413 6 C s + 25 -0.158379 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.313069D-01 + MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.457546 2 C s 45 -0.331593 10 C s + 30 -0.300081 6 C s 43 -0.184315 10 C py + 6 -0.162522 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.761246D-01 + MO Center= -2.0D-01, -2.2D-02, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187879 1 C px 15 0.171514 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.490740D-01 + MO Center= 5.6D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221077 1 C py 27 0.199208 6 C px + 30 0.188003 6 C s 42 -0.167075 10 C px + 8 0.156620 1 C py 12 -0.151146 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.313607D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.258272 1 C pz 9 0.204711 1 C pz + 28 0.180162 6 C py 19 -0.154907 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.843751D-01 + MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.195735 1 C pz 23 0.174836 5 H s + 27 0.173513 6 C px 28 -0.174109 6 C py + 24 0.171137 5 H s 12 -0.160817 2 C px + 9 0.159134 1 C pz 43 -0.157622 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.760280D-01 + MO Center= 1.3D-01, 6.0D-02, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.226326 10 C px 28 -0.205141 6 C py + 4 0.193313 1 C py 46 0.169563 10 C px + 8 0.153402 1 C py 32 -0.153235 6 C py + 36 -0.152319 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.596649D-01 + MO Center= -4.1D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.228591 2 C px 3 0.222530 1 C px + 42 0.203713 10 C px 7 0.177367 1 C px + 27 0.174166 6 C px 52 0.165224 12 H s + 46 0.161386 10 C px 51 0.151060 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.391130D-01 + MO Center= -5.7D-03, 1.3D-01, -6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.256211 2 C py 43 -0.200779 10 C py + 17 0.191797 2 C py 39 -0.191897 9 H s + 44 0.172831 10 C pz 29 0.150121 6 C pz + + Vector 16 Occ=2.000000D+00 E=-1.751043D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.419159 6 C pz 48 -0.397436 10 C pz + 29 0.326698 6 C pz 44 -0.308976 10 C pz + 18 0.213516 2 C pz 45 0.172799 10 C s + 39 0.170396 9 H s 14 0.155455 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.847014D-02 + MO Center= 4.5D-01, 1.7D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.535316 10 C s 33 -0.522664 6 C pz + 18 0.490116 2 C pz 48 -0.432233 10 C pz + 30 0.314320 6 C s 39 -0.296627 9 H s + 29 -0.294129 6 C pz 14 0.283290 2 C pz + 44 -0.245665 10 C pz 50 -0.231177 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.705662D-02 + MO Center= 9.2D-02, 1.9D-01, -7.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.202093 9 H s 18 0.608865 2 C pz + 20 0.495349 3 H s 45 -0.434978 10 C s + 6 -0.335483 1 C s 15 -0.327909 2 C s + 48 0.287529 10 C pz 14 0.280135 2 C pz + 38 0.211799 9 H s 9 0.187693 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.281239D-01 + MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.365222 1 C s 22 -0.848703 4 H s + 24 -0.852745 5 H s 37 -0.657199 8 H s + 52 -0.648344 12 H s 30 0.602104 6 C s + 45 0.540645 10 C s 47 0.534526 10 C py + 35 -0.487172 7 H s 50 -0.483565 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.603732D-01 + MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.077532 11 H s 46 0.854639 10 C px + 22 0.800534 4 H s 52 -0.789074 12 H s + 24 -0.730425 5 H s 7 0.695304 1 C px + 6 0.543472 1 C s 8 -0.467034 1 C py + 15 -0.396282 2 C s 37 -0.301082 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.641771D-01 + MO Center= -1.8D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917769 7 H s 8 0.902814 1 C py + 24 0.891398 5 H s 22 -0.840511 4 H s + 37 -0.757548 8 H s 32 0.680607 6 C py + 6 0.496505 1 C s 45 -0.359516 10 C s + 15 -0.353869 2 C s 50 0.327687 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.764166D-01 + MO Center= -3.3D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.665609 1 C s 20 -1.145349 3 H s + 37 0.780798 8 H s 45 -0.764869 10 C s + 30 -0.719927 6 C s 52 0.718402 12 H s + 22 -0.664804 4 H s 24 -0.548553 5 H s + 31 -0.441183 6 C px 50 0.435269 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.987041D-01 + MO Center= 3.5D-01, 7.4D-01, 4.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.725487 10 C s 30 -1.065117 6 C s + 52 -1.022084 12 H s 50 -0.957013 11 H s + 35 0.735465 7 H s 37 0.690886 8 H s + 15 -0.620819 2 C s 20 -0.540873 3 H s + 9 -0.495724 1 C pz 17 -0.413037 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.055727D-01 + MO Center= -4.2D-01, -8.7D-01, -1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.326957 6 C s 20 -1.215616 3 H s + 9 -1.115575 1 C pz 35 -0.825804 7 H s + 24 0.800606 5 H s 22 0.644705 4 H s + 37 -0.612034 8 H s 15 -0.562538 2 C s + 39 0.425309 9 H s 18 0.414766 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.393120D-01 + MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.496389 2 C s 6 -0.963441 1 C s + 35 0.874066 7 H s 47 0.854061 10 C py + 8 -0.801800 1 C py 45 -0.802576 10 C s + 30 -0.742950 6 C s 7 -0.641533 1 C px + 31 0.603239 6 C px 22 0.557143 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.437839D-01 + MO Center= 1.3D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.195379 2 C s 46 1.025074 10 C px + 50 1.009431 11 H s 52 -1.005200 12 H s + 7 -0.858486 1 C px 24 0.781045 5 H s + 37 0.707476 8 H s 35 -0.694278 7 H s + 6 -0.673401 1 C s 32 -0.653139 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.436388D-01 + MO Center= 3.0D-01, 2.2D-01, 6.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.724137 2 C py 16 1.516267 2 C px + 47 1.471646 10 C py 32 -1.424942 6 C py + 45 -1.338600 10 C s 7 1.133826 1 C px + 15 1.085608 2 C s 37 1.020803 8 H s + 35 -0.993929 7 H s 6 0.931227 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.950409D-01 + MO Center= 8.4D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.416695 6 C s 16 2.253581 2 C px + 31 2.191904 6 C px 17 -1.739710 2 C py + 15 1.545533 2 C s 32 -0.987219 6 C py + 47 -0.843989 10 C py 8 0.826453 1 C py + 46 -0.797671 10 C px 52 0.739470 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.451743D-01 + MO Center= -4.5D-01, 7.6D-02, -4.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622846 1 C py 46 -0.521036 10 C px + 4 -0.482817 1 C py 31 0.407359 6 C px + 42 0.399810 10 C px 27 -0.373621 6 C px + 23 0.370297 5 H s 9 -0.344250 1 C pz + 39 0.292925 9 H s 49 -0.269090 11 H s + + + center of mass + -------------- + x = 0.02000865 y = 0.01551870 z = 0.10809436 + + moments of inertia (a.u.) + ------------------ + 196.772376409701 -11.835480684977 -1.628515691172 + -11.835480684977 217.258208029001 33.549006409646 + -1.628515691172 33.549006409646 377.915568783259 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.329010 -0.055054 -0.055054 -0.218901 + 1 0 1 0 -0.115382 -0.208361 -0.208361 0.301340 + 1 0 0 1 -0.063097 -1.511798 -1.511798 2.960499 + + 2 2 0 0 -19.328076 -74.144065 -74.144065 128.960054 + 2 1 1 0 0.684969 -4.096686 -4.096686 8.878341 + 2 1 0 1 -0.408689 -0.433125 -0.433125 0.457561 + 2 0 2 0 -20.087071 -67.403972 -67.403972 114.720873 + 2 0 1 1 0.336937 10.327637 10.327637 -20.318338 + 2 0 0 2 -21.420929 -18.336494 -18.336494 15.252058 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.430192 -1.316868 0.296608 -0.002049 0.002338 -0.004217 + 2 C 0.140098 0.009124 0.293763 -0.010176 0.019334 -0.013094 + 3 H -3.002498 -1.899849 -1.617898 -0.003250 -0.002326 -0.002795 + 4 H -3.918676 -0.076197 1.028360 -0.002312 0.000699 -0.001960 + 5 H -2.292643 -3.006917 1.465277 0.002950 0.002439 -0.001628 + 6 C 2.385581 -1.283884 0.401534 0.001212 0.002920 -0.027319 + 7 H 2.448818 -3.169719 1.142552 -0.002719 0.009342 0.006316 + 8 H 4.117814 -0.183579 0.241096 -0.001011 0.006258 -0.001792 + 9 H 0.694016 0.579669 -2.148233 0.025778 -0.063810 0.008096 + 10 C 0.130003 2.686759 -0.475131 -0.005479 0.011784 0.020760 + 11 H -1.545019 3.817936 0.036149 -0.004358 0.009678 0.018991 + 12 H 1.926349 3.669208 -0.287451 0.001412 0.001343 -0.001358 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.23048191880542 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 745.9 + Time prior to 1st pass: 745.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214731 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.939D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145146 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3273636923 -2.77D+02 2.86D-04 1.38D-04 746.4 + d= 0,ls=0.0,diis 2 -156.3273880583 -2.44D-05 1.25D-04 1.85D-05 746.7 + d= 0,ls=0.0,diis 3 -156.3273883133 -2.55D-07 6.30D-05 1.71D-05 747.0 + d= 0,ls=0.0,diis 4 -156.3273904538 -2.14D-06 1.44D-05 9.15D-07 747.3 + d= 0,ls=0.0,diis 5 -156.3273905671 -1.13D-07 3.60D-06 3.32D-08 747.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3273905719 -4.79D-09 7.60D-07 1.05D-09 747.9 + d= 0,ls=0.0,diis 7 -156.3273905720 -1.46D-10 3.78D-07 1.11D-10 748.2 + + + Total DFT energy = -156.327390572025 + One electron energy = -446.829879905312 + Coulomb energy = 194.668295796893 + Exchange-Corr. energy = -24.589755356898 + Nuclear repulsion energy = 120.423948893292 + + Numeric. integr. density = 32.000023627432 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009461D+01 + MO Center= 1.3D+00, -6.6D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985387 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.197821D-01 + MO Center= 8.4D-02, 9.7D-02, 1.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.364856 2 C s 45 0.258153 10 C s + 6 0.195190 1 C s 10 -0.163191 2 C s + 11 0.163058 2 C s 30 0.163421 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.952325D-01 + MO Center= -7.9D-01, -2.5D-01, 5.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557237 1 C s 45 -0.307651 10 C s + 1 -0.182279 1 C s 2 0.172341 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.739746D-01 + MO Center= 5.7D-01, 9.6D-02, 7.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423013 6 C s 45 -0.398980 10 C s + 26 0.170951 6 C s 25 -0.164222 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.171694D-01 + MO Center= 3.3D-01, 6.1D-02, 1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478259 2 C s 30 -0.283759 6 C s + 45 -0.241583 10 C s 6 -0.182578 1 C s + 43 -0.177576 10 C py 27 -0.171721 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.643683D-01 + MO Center= -4.6D-02, 3.2D-01, -7.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.182764 10 C py 49 0.156265 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.454125D-01 + MO Center= 1.8D-01, -7.2D-02, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.201904 1 C py 42 -0.193880 10 C px + 12 -0.192039 2 C px 27 0.175464 6 C px + 30 0.158797 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.330308D-01 + MO Center= -1.1D-01, -1.5D-01, 4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.205776 6 C py 44 0.178687 10 C pz + 21 0.153131 4 H s 4 0.151005 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.929054D-01 + MO Center= -8.5D-01, -3.3D-01, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.318290 1 C pz 9 0.253553 1 C pz + 19 -0.212647 3 H s 20 -0.200987 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.736166D-01 + MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.204061 1 C py 27 0.198848 6 C px + 3 0.190840 1 C px 21 -0.183086 4 H s + 22 -0.178954 4 H s 36 0.168107 8 H s + 8 -0.163913 1 C py 37 0.163429 8 H s + 42 -0.154148 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.564028D-01 + MO Center= -7.3D-02, 6.3D-01, -2.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.257921 10 C px 12 0.242352 2 C px + 46 -0.208831 10 C px 52 -0.199124 12 H s + 3 -0.197571 1 C px 51 -0.188261 12 H s + 27 -0.159538 6 C px 7 -0.155122 1 C px + 50 0.153178 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.238399D-01 + MO Center= 1.4D-01, 1.5D-01, 1.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.300172 2 C py 17 0.218742 2 C py + 44 0.216926 10 C pz 43 -0.213386 10 C py + 48 0.178499 10 C pz 47 -0.162384 10 C py + 4 -0.157777 1 C py 35 0.153753 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.257620D-01 + MO Center= 6.1D-01, -2.1D-01, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.367584 6 C pz 29 0.334684 6 C pz + 18 0.330947 2 C pz 14 0.292730 2 C pz + 44 -0.172157 10 C pz 48 -0.170983 10 C pz + + Vector 17 Occ=0.000000D+00 E= 3.041939D-02 + MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.629934 2 C pz 33 -0.586222 6 C pz + 20 0.446145 3 H s 39 0.369703 9 H s + 14 0.367274 2 C pz 29 -0.297557 6 C pz + 6 -0.211227 1 C s 9 0.172390 1 C pz + 32 -0.164458 6 C py 52 -0.159250 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.084336D-01 + MO Center= -3.5D-01, 5.2D-01, -2.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.187035 10 C s 6 1.042948 1 C s + 39 -0.843019 9 H s 22 -0.706647 4 H s + 50 -0.706027 11 H s 20 -0.499910 3 H s + 30 0.476417 6 C s 37 -0.468834 8 H s + 52 -0.443206 12 H s 24 -0.432998 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.507970D-01 + MO Center= 2.4D-01, 2.3D-01, 9.9D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.940196 5 H s 52 0.884977 12 H s + 39 -0.734086 9 H s 6 -0.715739 1 C s + 37 0.669855 8 H s 46 -0.634568 10 C px + 30 -0.583968 6 C s 48 -0.492583 10 C pz + 50 -0.481457 11 H s 31 -0.450190 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.664511D-01 + MO Center= 3.3D-01, 4.2D-02, 8.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.039369 7 H s 50 0.827318 11 H s + 46 0.671144 10 C px 32 0.645051 6 C py + 39 -0.628122 9 H s 52 -0.616828 12 H s + 37 -0.546481 8 H s 48 -0.538756 10 C pz + 24 0.457559 5 H s 7 0.432537 1 C px + + Vector 21 Occ=0.000000D+00 E= 1.715856D-01 + MO Center= -3.1D-01, -1.5D-01, 1.3D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.968877 4 H s 37 0.888138 8 H s + 8 -0.853502 1 C py 24 -0.783551 5 H s + 39 -0.761601 9 H s 45 0.684595 10 C s + 30 -0.589335 6 C s 47 -0.516747 10 C py + 20 -0.490224 3 H s 50 0.363915 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.793753D-01 + MO Center= -8.5D-01, -1.8D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.871454 1 C s 20 -1.069631 3 H s + 22 -0.997617 4 H s 45 -0.983501 10 C s + 30 -0.620538 6 C s 50 0.510221 11 H s + 52 0.500627 12 H s 24 -0.468942 5 H s + 35 0.466202 7 H s 39 0.465822 9 H s + + Vector 23 Occ=0.000000D+00 E= 2.008881D-01 + MO Center= 6.7D-01, 6.4D-01, 1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.411355 10 C s 30 1.314319 6 C s + 52 1.067702 12 H s 35 -0.915158 7 H s + 50 0.882621 11 H s 37 -0.742437 8 H s + 48 -0.614728 10 C pz 17 0.470250 2 C py + 15 0.382663 2 C s 39 -0.374669 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092198D-01 + MO Center= -9.6D-01, -5.7D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.300332 3 H s 9 1.194468 1 C pz + 24 -0.941316 5 H s 30 -0.663224 6 C s + 39 -0.603532 9 H s 22 -0.599833 4 H s + 15 0.524494 2 C s 50 0.486629 11 H s + 48 -0.417270 10 C pz 18 -0.391536 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.345219D-01 + MO Center= -5.1D-02, -1.1D-03, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.975931 7 H s 50 -0.920219 11 H s + 22 0.882983 4 H s 24 -0.820321 5 H s + 46 -0.820398 10 C px 8 -0.775795 1 C py + 52 0.715317 12 H s 32 0.596711 6 C py + 37 -0.591788 8 H s 45 -0.587098 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.566170D-01 + MO Center= -4.2D-01, 3.8D-02, 2.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.752042 2 C s 6 -1.176821 1 C s + 7 -1.086760 1 C px 47 0.978958 10 C py + 45 -0.927355 10 C s 16 -0.681794 2 C px + 30 -0.667466 6 C s 52 -0.527203 12 H s + 46 0.495824 10 C px 8 -0.433680 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.377093D-01 + MO Center= 3.5D-01, 4.3D-02, 3.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.809034 2 C py 32 -1.298958 6 C py + 47 1.304221 10 C py 45 -1.233312 10 C s + 37 1.200772 8 H s 16 1.189681 2 C px + 7 1.167284 1 C px 35 -1.027832 7 H s + 6 0.989874 1 C s 31 -0.575209 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.054940D-01 + MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.929232 6 C s 16 2.699062 2 C px + 31 2.364739 6 C px 15 2.285950 2 C s + 17 -1.321079 2 C py 32 -1.308090 6 C py + 8 0.866602 1 C py 46 -0.738386 10 C px + 6 0.566966 1 C s 52 0.548530 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.498353D-01 + MO Center= -5.2D-01, 2.6D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615956 1 C py 47 -0.559603 10 C py + 4 -0.489985 1 C py 46 -0.455991 10 C px + 42 0.394183 10 C px 23 0.351518 5 H s + 27 -0.335231 6 C px 51 0.336435 12 H s + 15 -0.321119 2 C s 9 -0.314126 1 C pz + + + center of mass + -------------- + x = 0.02880104 y = -0.00589105 z = 0.13518329 + + moments of inertia (a.u.) + ------------------ + 195.351063123589 -13.898028908579 -6.991628817384 + -13.898028908579 222.626337904498 43.095828677233 + -6.991628817384 43.095828677233 369.376943056693 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.203534 -0.050028 -0.050028 -0.103479 + 1 0 1 0 0.014193 -0.030237 -0.030237 0.074667 + 1 0 0 1 -0.133623 -1.809700 -1.809700 3.485778 + + 2 2 0 0 -19.106356 -73.722637 -73.722637 128.338918 + 2 1 1 0 0.335167 -4.812229 -4.812229 9.959625 + 2 1 0 1 -0.307166 -1.981154 -1.981154 3.655142 + 2 0 2 0 -19.324588 -65.303540 -65.303540 111.282492 + 2 0 1 1 0.126073 13.262032 13.262032 -26.397992 + 2 0 0 2 -21.189918 -20.150553 -20.150553 19.111189 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.424145 -1.318060 0.304010 -0.002331 0.002770 -0.006215 + 2 C 0.160394 -0.063216 0.438741 -0.002629 0.007704 -0.015659 + 3 H -2.972292 -1.795414 -1.659444 -0.006172 -0.002606 -0.004118 + 4 H -3.919216 -0.073783 1.030287 -0.002791 0.002214 -0.003103 + 5 H -2.349913 -3.059194 1.392162 0.005756 0.005237 -0.002008 + 6 C 2.379837 -1.252680 0.575056 0.002608 0.001558 -0.016208 + 7 H 2.508629 -3.200779 1.148306 -0.004170 0.006708 0.003411 + 8 H 4.098978 -0.162327 0.224410 0.000321 0.007163 -0.005477 + 9 H 0.371315 1.421622 -2.407722 0.017471 -0.055940 0.025186 + 10 C 0.172666 2.565837 -0.634850 -0.004559 0.011941 0.004580 + 11 H -1.478565 3.717198 -0.064825 -0.003540 0.009065 0.019347 + 12 H 1.905079 3.636061 -0.275133 0.000036 0.004185 0.000264 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32739057202451 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 748.9 + Time prior to 1st pass: 748.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214731 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.814D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1147122 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3632350319 -2.76D+02 1.87D-04 7.87D-05 749.6 + d= 0,ls=0.0,diis 2 -156.3632515283 -1.65D-05 3.16D-05 8.11D-07 749.9 + d= 0,ls=0.0,diis 3 -156.3632516379 -1.10D-07 1.30D-05 7.55D-07 750.2 + d= 0,ls=0.0,diis 4 -156.3632517308 -9.29D-08 4.54D-06 5.51D-08 750.5 + d= 0,ls=0.0,diis 5 -156.3632517368 -5.94D-09 1.68D-06 1.09D-08 750.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3632517382 -1.48D-09 2.93D-07 1.33D-10 751.1 + d= 0,ls=0.0,diis 7 -156.3632517383 -2.15D-11 1.08D-07 1.11D-11 751.4 + + + Total DFT energy = -156.363251738252 + One electron energy = -445.786338866522 + Coulomb energy = 194.165767521374 + Exchange-Corr. energy = -24.596106305342 + Nuclear repulsion energy = 119.853425912238 + + Numeric. integr. density = 31.999984433610 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009955D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985143 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.078934D-01 + MO Center= 6.0D-02, 5.1D-02, 3.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338897 2 C s 45 0.251942 10 C s + 6 0.222868 1 C s 30 0.187897 6 C s + 11 0.168812 2 C s 10 -0.161992 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.911100D-01 + MO Center= -7.4D-01, -1.1D-01, 2.9D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535548 1 C s 45 -0.355084 10 C s + 1 -0.175675 1 C s 2 0.166378 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770634D-01 + MO Center= 4.9D-01, 1.4D-01, 2.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.411939 6 C s 45 -0.401939 10 C s + 26 0.168737 6 C s 25 -0.161080 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.170449D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476561 2 C s 30 -0.285918 6 C s + 45 -0.200044 10 C s 6 -0.185609 1 C s + 27 -0.183728 6 C px 43 -0.156016 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.524813D-01 + MO Center= 3.5D-01, -1.5D-01, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.250354 6 C py 34 -0.164103 7 H s + 3 -0.161983 1 C px 32 0.157540 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.437127D-01 + MO Center= 7.0D-02, -1.6D-02, 9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.205251 1 C py 27 0.198655 6 C px + 42 -0.161328 10 C px 12 -0.160393 2 C px + 23 -0.153616 5 H s 43 -0.154138 10 C py + 51 -0.150391 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.350384D-01 + MO Center= -4.5D-01, 4.0D-01, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.249890 10 C pz 38 -0.178371 9 H s + 48 0.178304 10 C pz 5 0.172249 1 C pz + 39 -0.159673 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.865285D-01 + MO Center= -9.3D-01, 3.1D-02, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.309328 1 C pz 9 0.247148 1 C pz + 19 -0.207863 3 H s 20 -0.195668 3 H s + 44 -0.195656 10 C pz 48 -0.155623 10 C pz + 38 0.150408 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.719594D-01 + MO Center= -3.2D-01, -3.8D-01, 2.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221036 1 C py 27 -0.203388 6 C px + 3 -0.189270 1 C px 8 0.178473 1 C py + 23 -0.174389 5 H s 21 0.167780 4 H s + 22 0.164733 4 H s 24 -0.161187 5 H s + 36 -0.154284 8 H s 37 -0.152577 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.615087D-01 + MO Center= 8.7D-02, 7.3D-01, -9.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.277506 10 C px 12 -0.236998 2 C px + 46 0.229022 10 C px 51 0.184891 12 H s + 52 0.184380 12 H s 3 0.172820 1 C px + 27 0.162381 6 C px 50 -0.160192 11 H s + 49 -0.152078 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.307104D-01 + MO Center= 1.9D-01, -5.1D-02, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.278065 2 C py 43 -0.237296 10 C py + 17 0.191155 2 C py 47 -0.183180 10 C py + 4 -0.172010 1 C py 28 -0.167868 6 C py + 35 0.163802 7 H s 3 -0.157182 1 C px + 44 0.154205 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.381838D-01 + MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366443 6 C pz 29 0.338808 6 C pz + 18 0.315506 2 C pz 14 0.298640 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.274065D-02 + MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606585 6 C pz 18 0.581875 2 C pz + 20 0.396600 3 H s 14 0.358287 2 C pz + 39 0.345771 9 H s 29 -0.317456 6 C pz + 17 0.179151 2 C py 32 -0.169017 6 C py + 6 -0.157642 1 C s 9 0.151094 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.171730D-01 + MO Center= -3.3D-01, 2.5D-01, -9.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251112 1 C s 45 1.170399 10 C s + 22 -0.722060 4 H s 50 -0.652589 11 H s + 52 -0.630601 12 H s 24 -0.621671 5 H s + 39 -0.616131 9 H s 30 0.608571 6 C s + 20 -0.582472 3 H s 37 -0.569823 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584920D-01 + MO Center= 7.5D-03, 5.1D-01, -3.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.921984 12 H s 46 -0.812743 10 C px + 37 0.701915 8 H s 50 -0.703052 11 H s + 22 -0.672377 4 H s 24 0.671238 5 H s + 39 -0.586948 9 H s 30 -0.511487 6 C s + 7 -0.497817 1 C px 8 0.466723 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.688554D-01 + MO Center= 3.5D-01, -6.4D-01, 3.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.146689 7 H s 32 0.774015 6 C py + 24 0.744359 5 H s 37 -0.733542 8 H s + 8 0.663365 1 C py 50 0.449434 11 H s + 22 -0.413207 4 H s 6 0.365341 1 C s + 52 -0.353321 12 H s 17 0.320788 2 C py + + Vector 21 Occ=0.000000D+00 E= 1.800767D-01 + MO Center= -7.0D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.075860 6 C s 37 -0.851853 8 H s + 20 0.820172 3 H s 6 -0.737675 1 C s + 24 0.706619 5 H s 39 0.679123 9 H s + 50 -0.638820 11 H s 35 -0.564716 7 H s + 8 0.557698 1 C py 22 -0.481313 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.836175D-01 + MO Center= -7.3D-01, 3.7D-01, -3.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.686272 1 C s 45 -1.629705 10 C s + 39 1.071518 9 H s 22 -0.879661 4 H s + 20 -0.724216 3 H s 52 0.689140 12 H s + 24 -0.672154 5 H s 50 0.522000 11 H s + 48 0.406982 10 C pz 7 -0.273769 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.027648D-01 + MO Center= -1.1D-01, -2.6D-01, 1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.330874 6 C s 20 -0.866730 3 H s + 9 -0.852964 1 C pz 35 -0.856325 7 H s + 45 -0.768046 10 C s 22 0.742122 4 H s + 37 -0.662456 8 H s 52 0.589415 12 H s + 50 0.534173 11 H s 24 0.493954 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.081662D-01 + MO Center= -7.0D-01, 6.3D-01, -4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.053736 11 H s 39 -1.013393 9 H s + 20 0.959959 3 H s 48 -0.895595 10 C pz + 9 0.821053 1 C pz 22 -0.624477 4 H s + 45 -0.567739 10 C s 52 0.524659 12 H s + 47 -0.441624 10 C py 24 -0.423450 5 H s + + Vector 25 Occ=0.000000D+00 E= 2.326601D-01 + MO Center= 5.2D-02, 5.2D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.955743 5 H s 52 -0.949860 12 H s + 46 0.847134 10 C px 35 -0.842289 7 H s + 8 0.796920 1 C py 22 -0.772354 4 H s + 50 0.738358 11 H s 15 -0.650201 2 C s + 37 0.641261 8 H s 45 0.585657 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.566672D-01 + MO Center= -3.5D-01, 8.4D-02, -5.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.804230 2 C s 6 -1.126231 1 C s + 7 -1.055737 1 C px 45 -1.020283 10 C s + 47 0.997176 10 C py 30 -0.739254 6 C s + 16 -0.637079 2 C px 52 -0.456287 12 H s + 46 0.451677 10 C px 8 -0.445581 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.436656D-01 + MO Center= 2.8D-01, 3.3D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.855330 2 C py 32 -1.300740 6 C py + 47 1.263942 10 C py 16 1.234072 2 C px + 7 1.223909 1 C px 37 1.180420 8 H s + 45 -1.170378 10 C s 35 -1.039744 7 H s + 6 1.024093 1 C s 31 -0.588609 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.189501D-01 + MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.932122 6 C s 16 2.723316 2 C px + 31 2.441867 6 C px 15 2.280921 2 C s + 17 -1.359001 2 C py 32 -1.319969 6 C py + 8 0.907024 1 C py 46 -0.767331 10 C px + 52 0.584671 12 H s 6 0.554918 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.527061D-01 + MO Center= -4.5D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.580101 1 C py 46 -0.494136 10 C px + 4 -0.465899 1 C py 42 0.402447 10 C px + 47 -0.402507 10 C py 27 -0.380207 6 C px + 23 0.370645 5 H s 51 0.335545 12 H s + 7 -0.291466 1 C px 31 0.292515 6 C px + + + center of mass + -------------- + x = 0.01606994 y = 0.00934448 z = 0.10099550 + + moments of inertia (a.u.) + ------------------ + 201.094957316553 -13.782864592973 -9.488018161377 + -13.782864592973 225.532699019955 49.782812081695 + -9.488018161377 49.782812081695 369.956217693534 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.173434 0.232978 0.232978 -0.639389 + 1 0 1 0 0.038923 -0.375197 -0.375197 0.789318 + 1 0 0 1 -0.165803 -1.237980 -1.237980 2.310158 + + 2 2 0 0 -19.038426 -73.339596 -73.339596 127.640766 + 2 1 1 0 0.237943 -4.737264 -4.737264 9.712471 + 2 1 0 1 -0.174725 -2.684258 -2.684258 5.193790 + 2 0 2 0 -19.177726 -66.177276 -66.177276 113.176825 + 2 0 1 1 -0.270704 15.394946 15.394946 -31.060595 + 2 0 0 2 -20.885801 -21.341414 -21.341414 21.797027 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.416800 -1.331054 0.304651 -0.001820 0.001485 -0.002611 + 2 C 0.159793 -0.057960 0.352417 -0.000741 0.002258 0.003356 + 3 H -3.049391 -1.631615 -1.666369 -0.004139 -0.001236 -0.003500 + 4 H -3.870632 -0.148627 1.200790 -0.002540 0.001914 -0.002308 + 5 H -2.325272 -3.167940 1.235187 0.002885 0.002181 -0.001492 + 6 C 2.373130 -1.223480 0.638523 0.001033 0.002097 -0.004270 + 7 H 2.511285 -3.201083 1.149042 -0.002329 0.001209 -0.000243 + 8 H 4.101583 -0.164192 0.254200 0.000282 0.005666 -0.005720 + 9 H -0.075817 2.060526 -2.729260 0.005589 -0.020129 0.008732 + 10 C 0.143460 2.566868 -0.735570 0.000663 0.000877 0.002963 + 11 H -1.413838 3.730174 -0.020540 0.000752 0.001242 0.004950 + 12 H 1.925191 3.585835 -0.473020 0.000365 0.002436 0.000143 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36325173825179 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 752.1 + Time prior to 1st pass: 752.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 215020 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.791D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1146666 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712609595 -2.76D+02 1.23D-04 3.58D-05 752.6 + d= 0,ls=0.0,diis 2 -156.3712694378 -8.48D-06 2.84D-05 7.77D-07 752.9 + d= 0,ls=0.0,diis 3 -156.3712694812 -4.33D-08 1.40D-05 8.73D-07 753.2 + d= 0,ls=0.0,diis 4 -156.3712695913 -1.10D-07 3.05D-06 2.65D-08 753.5 + d= 0,ls=0.0,diis 5 -156.3712695941 -2.84D-09 1.04D-06 5.96D-09 753.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3712695949 -7.93D-10 1.70D-07 5.66D-11 754.1 + d= 0,ls=0.0,diis 7 -156.3712695949 -8.58D-12 9.96D-08 7.21D-12 754.4 + + + Total DFT energy = -156.371269594911 + One electron energy = -444.890702192063 + Coulomb energy = 193.711937212975 + Exchange-Corr. energy = -24.588834772675 + Nuclear repulsion energy = 119.396330156851 + + Numeric. integr. density = 31.999982125345 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010131D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985101 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.040870D-01 + MO Center= 4.9D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333313 2 C s 45 0.244085 10 C s + 6 0.233613 1 C s 30 0.197181 6 C s + 11 0.171149 2 C s 10 -0.162049 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.899960D-01 + MO Center= -6.7D-01, 6.5D-02, -7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507647 1 C s 45 -0.406147 10 C s + 1 -0.166452 1 C s 2 0.157564 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.783859D-01 + MO Center= 4.3D-01, 3.6D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414022 6 C s 45 -0.361381 10 C s + 6 -0.211563 1 C s 26 0.171138 6 C s + 25 -0.162601 6 C s 12 0.157242 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.188040D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468704 2 C s 30 -0.284237 6 C s + 45 -0.190844 10 C s 6 -0.185432 1 C s + 27 -0.184035 6 C px 43 -0.154343 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520534D-01 + MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.249529 6 C py 3 -0.173455 1 C px + 34 -0.160430 7 H s 32 0.159630 6 C py + 13 0.152836 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.431665D-01 + MO Center= 7.8D-02, -6.4D-02, 7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217075 1 C py 27 0.204806 6 C px + 12 -0.177156 2 C px 42 -0.170915 10 C px + 8 0.156409 1 C py 23 -0.155169 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.313270D-01 + MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.243383 10 C pz 5 0.218047 1 C pz + 48 0.178493 10 C pz 9 0.160032 1 C pz + 38 -0.157450 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.844346D-01 + MO Center= -8.9D-01, 3.1D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.283451 1 C pz 44 -0.241685 10 C pz + 9 0.226899 1 C pz 48 -0.193105 10 C pz + 19 -0.182545 3 H s 20 -0.168551 3 H s + 38 0.165156 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702638D-01 + MO Center= -2.9D-01, -3.5D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229909 1 C py 23 -0.192242 5 H s + 8 0.184948 1 C py 24 -0.180932 5 H s + 42 0.173533 10 C px 27 -0.172261 6 C px + 3 -0.158814 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.637965D-01 + MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.259662 10 C px 12 0.240574 2 C px + 46 -0.216653 10 C px 3 -0.182107 1 C px + 27 -0.181880 6 C px 51 -0.162592 12 H s + 52 -0.157898 12 H s 16 0.151258 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.335076D-01 + MO Center= 2.1D-01, -9.3D-02, 7.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259399 2 C py 43 -0.242376 10 C py + 47 -0.187898 10 C py 3 -0.182953 1 C px + 17 0.178038 2 C py 4 -0.167122 1 C py + 28 -0.162509 6 C py 35 0.158058 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.410036D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.364763 6 C pz 29 0.336711 6 C pz + 18 0.302942 2 C pz 14 0.294679 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.513613D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611599 6 C pz 18 0.580917 2 C pz + 14 0.356740 2 C pz 20 0.330840 3 H s + 29 -0.325179 6 C pz 39 0.308823 9 H s + 22 -0.205857 4 H s 17 0.195937 2 C py + 50 -0.188375 11 H s 32 -0.185219 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.185273D-01 + MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254044 1 C s 45 1.197484 10 C s + 52 -0.676607 12 H s 22 -0.667613 4 H s + 24 -0.662232 5 H s 30 0.652023 6 C s + 50 -0.632170 11 H s 20 -0.612536 3 H s + 39 -0.602964 9 H s 37 -0.558613 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.576148D-01 + MO Center= -1.7D-01, 4.1D-01, -8.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.867981 12 H s 46 0.825175 10 C px + 22 0.690282 4 H s 24 -0.687359 5 H s + 50 0.689827 11 H s 39 0.624000 9 H s + 37 -0.612329 8 H s 20 0.539105 3 H s + 8 -0.519272 1 C py 7 0.496332 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.670843D-01 + MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.060104 7 H s 37 -0.854029 8 H s + 32 0.748455 6 C py 24 0.674818 5 H s + 8 0.639279 1 C py 6 0.479775 1 C s + 45 -0.458666 10 C s 22 -0.423231 4 H s + 50 0.391372 11 H s 52 -0.389119 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.833545D-01 + MO Center= -7.7D-01, 2.2D-01, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.730096 1 C s 45 -1.566923 10 C s + 24 -0.883617 5 H s 39 0.834025 9 H s + 20 -0.827357 3 H s 50 0.723131 11 H s + 22 -0.686871 4 H s 52 0.677437 12 H s + 47 -0.287767 10 C py 7 -0.251719 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.878644D-01 + MO Center= 3.0D-01, -3.0D-02, -1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.286396 6 C s 37 -0.827690 8 H s + 39 0.826545 9 H s 45 -0.787079 10 C s + 35 -0.774152 7 H s 48 0.578848 10 C pz + 52 0.579068 12 H s 20 0.566888 3 H s + 22 -0.563678 4 H s 24 0.521400 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.001295D-01 + MO Center= -3.5D-01, -2.3D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.208327 6 C s 9 -0.918347 1 C pz + 20 -0.897167 3 H s 22 0.877899 4 H s + 35 -0.765190 7 H s 37 -0.600167 8 H s + 45 -0.599487 10 C s 50 0.573731 11 H s + 48 -0.530070 10 C pz 52 0.476030 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.054808D-01 + MO Center= -8.0D-01, 7.6D-01, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.121721 11 H s 39 1.055311 9 H s + 48 0.959271 10 C pz 20 -0.886421 3 H s + 22 0.787249 4 H s 9 -0.756594 1 C pz + 47 0.416802 10 C py 45 0.322070 10 C s + 30 -0.304436 6 C s 52 -0.294745 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.343769D-01 + MO Center= 1.6D-01, 4.1D-02, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046168 12 H s 24 1.008946 5 H s + 46 0.868089 10 C px 35 -0.761940 7 H s + 8 0.748947 1 C py 37 0.711581 8 H s + 22 -0.622649 4 H s 50 0.563379 11 H s + 32 -0.509171 6 C py 45 0.509648 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.513935D-01 + MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.822767 2 C s 6 -1.112747 1 C s + 45 -1.030609 10 C s 7 -0.994321 1 C px + 47 0.995195 10 C py 30 -0.731225 6 C s + 16 -0.631862 2 C px 8 -0.516271 1 C py + 46 0.341789 10 C px 52 -0.308272 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.445736D-01 + MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.904915 2 C py 32 -1.280396 6 C py + 7 1.269029 1 C px 47 1.243779 10 C py + 16 1.222948 2 C px 37 1.144635 8 H s + 45 -1.143272 10 C s 6 1.074537 1 C s + 35 -1.075390 7 H s 31 -0.655162 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.303955D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.890305 6 C s 16 2.684105 2 C px + 31 2.478780 6 C px 15 2.299835 2 C s + 17 -1.382392 2 C py 32 -1.312487 6 C py + 8 0.915739 1 C py 46 -0.791815 10 C px + 52 0.627570 12 H s 18 0.620306 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.507251D-01 + MO Center= -4.6D-01, 2.1D-01, -9.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615265 1 C py 46 -0.571927 10 C px + 4 -0.484004 1 C py 42 0.441644 10 C px + 23 0.371971 5 H s 51 0.348697 12 H s + 27 -0.340201 6 C px 47 -0.334113 10 C py + 43 0.271510 10 C py 15 -0.260397 2 C s + + + center of mass + -------------- + x = 0.01718620 y = 0.01168018 z = 0.04388861 + + moments of inertia (a.u.) + ------------------ + 207.775373425477 -12.967453614070 -11.264938910788 + -12.967453614070 225.269915626371 54.127192061006 + -11.264938910788 54.127192061006 372.158794314294 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172201 0.247600 0.247600 -0.667401 + 1 0 1 0 0.061563 -0.452585 -0.452585 0.966733 + 1 0 0 1 -0.113213 -0.425926 -0.425926 0.738640 + + 2 2 0 0 -19.016146 -72.614915 -72.614915 126.213685 + 2 1 1 0 0.183089 -4.476770 -4.476770 9.136630 + 2 1 0 1 -0.016509 -3.262285 -3.262285 6.508062 + 2 0 2 0 -19.124675 -67.730866 -67.730866 116.337057 + 2 0 1 1 -0.460828 16.785172 16.785172 -34.031172 + 2 0 0 2 -20.777280 -21.964163 -21.964163 23.151045 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385867 -1.362141 0.279290 -0.001269 0.000621 -0.000701 + 2 C 0.176475 -0.067510 0.194660 -0.000076 0.000863 0.003532 + 3 H -3.171676 -1.520683 -1.644600 -0.001882 -0.000468 -0.001789 + 4 H -3.749141 -0.256883 1.390634 -0.001733 0.001113 -0.000791 + 5 H -2.234997 -3.263411 1.073514 0.000937 0.000342 -0.000815 + 6 C 2.372017 -1.220898 0.641846 0.000919 0.000903 -0.000533 + 7 H 2.473816 -3.188484 1.212869 -0.001116 -0.000388 -0.000806 + 8 H 4.138266 -0.204041 0.355620 0.000377 0.003241 -0.003149 + 9 H -0.449768 2.425076 -2.817714 0.001108 -0.007362 0.001509 + 10 C 0.112213 2.596884 -0.827526 0.001115 -0.000662 0.002210 + 11 H -1.281800 3.769272 0.160657 0.000644 0.000241 0.000805 + 12 H 1.958871 3.527883 -0.721964 0.000975 0.001555 0.000526 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37126959491081 + neb: sum0,sum0_old= 7.8913590382603496E-002 9.9456452991100799E-002 1 T 0.10000000000000002 + + neb: Path Energy # 2 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37130121976452 + neb: 3 -156.36339873679378 + neb: 4 -156.32908799798841 + neb: 5 -156.23275806989506 + neb: 6 -156.23048191880542 + neb: 7 -156.32739057202451 + neb: 8 -156.36325173825179 + neb: 9 -156.37126959491081 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37130121976452 +C -1.297043 -0.657999 0.142895 +C -0.005878 0.134713 0.082274 +H -1.453438 -1.196032 -0.806053 +H -2.153690 -0.001434 0.310943 +H -1.257907 -1.419288 0.933893 +C 1.230260 -0.708803 -0.107033 +H 1.298550 -1.510554 0.638005 +H 2.148327 -0.114059 -0.069974 +H 1.136866 -1.161667 -1.102263 +C 0.059263 1.464205 0.018240 +H -0.826838 2.087874 0.060504 +H 1.021796 1.950644 -0.124182 + 12 + energy= -156.36339873679378 +C -1.294926 -0.677036 0.160219 +C -0.017718 0.143509 0.163249 +H -1.470734 -1.114351 -0.840375 +H -2.148544 -0.047642 0.411352 +H -1.230670 -1.524792 0.855976 +C 1.219109 -0.676942 -0.070022 +H 1.258515 -1.584367 0.543771 +H 2.147954 -0.114699 0.062642 +H 1.073549 -0.888938 -1.132166 +C 0.058720 1.464748 0.016666 +H -0.817914 2.099219 0.025148 +H 1.036734 1.911594 -0.167433 + 12 + energy= -156.32908799798841 +C -1.290096 -0.686017 0.159359 +C -0.024486 0.156435 0.205041 +H -1.523743 -1.035855 -0.865999 +H -2.117991 -0.073518 0.507544 +H -1.195835 -1.591023 0.775668 +C 1.222659 -0.648134 -0.032872 +H 1.242765 -1.614246 0.508746 +H 2.154809 -0.109438 0.162533 +H 0.898056 -0.485309 -1.089047 +C 0.053133 1.468796 -0.019122 +H -0.818714 2.097768 0.025071 +H 1.039748 1.908406 -0.186194 + 12 + energy= -156.23275806989506 +C -1.290254 -0.689624 0.155901 +C 0.011215 0.114499 0.142624 +H -1.582014 -1.017722 -0.854871 +H -2.083150 -0.052843 0.547105 +H -1.196957 -1.590379 0.773997 +C 1.254634 -0.677114 0.062389 +H 1.264604 -1.655334 0.579378 +H 2.178231 -0.108183 0.158866 +H 0.594325 -0.092635 -1.078493 +C 0.052616 1.459572 -0.110823 +H -0.821561 2.062838 0.031565 +H 1.033414 1.927991 -0.180576 + 12 + energy= -156.23048191880542 +C -1.286002 -0.696856 0.156958 +C 0.074137 0.004828 0.155453 +H -1.588853 -1.005356 -0.856155 +H -2.073673 -0.040322 0.544184 +H -1.213214 -1.591191 0.775391 +C 1.262395 -0.679402 0.212483 +H 1.295858 -1.677342 0.604612 +H 2.179052 -0.097146 0.127582 +H 0.367257 0.306747 -1.136796 +C 0.068794 1.421771 -0.251428 +H -0.817589 2.020364 0.019129 +H 1.019380 1.941661 -0.152112 + 12 + energy= -156.32739057202451 +C -1.282802 -0.697487 0.160875 +C 0.084877 -0.033452 0.232171 +H -1.572868 -0.950092 -0.878140 +H -2.073959 -0.039045 0.545204 +H -1.243520 -1.618855 0.736700 +C 1.259355 -0.662890 0.304306 +H 1.327509 -1.693779 0.607657 +H 2.169085 -0.085900 0.118752 +H 0.196491 0.752289 -1.274111 +C 0.091371 1.357782 -0.335948 +H -0.782423 1.967056 -0.034304 +H 1.008124 1.924120 -0.145594 + 12 + energy= -156.36325173825179 +C -1.278915 -0.704363 0.161214 +C 0.084559 -0.030671 0.186491 +H -1.613668 -0.863413 -0.881804 +H -2.048250 -0.078650 0.635431 +H -1.230481 -1.676401 0.653633 +C 1.255806 -0.647438 0.337892 +H 1.328914 -1.693939 0.608046 +H 2.170463 -0.086887 0.134517 +H -0.040120 1.090383 -1.444262 +C 0.075916 1.358327 -0.389247 +H -0.748171 1.973922 -0.010869 +H 1.018767 1.897541 -0.250312 + 12 + energy= -156.37126959491081 +C -1.262546 -0.720814 0.147794 +C 0.093387 -0.035725 0.103010 +H -1.678378 -0.804710 -0.870285 +H -1.983959 -0.135937 0.735891 +H -1.182709 -1.726922 0.568079 +C 1.255217 -0.646071 0.339650 +H 1.309087 -1.687272 0.641822 +H 2.189875 -0.107974 0.188186 +H -0.238007 1.283295 -1.491070 +C 0.059381 1.374211 -0.437908 +H -0.678299 1.994612 0.085016 +H 1.036589 1.866874 -0.382047 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 0.13382719897490380 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 2 -156.323437 -156.232758 -156.373243 -156.230482 1.33827 0.00780 0.00188 0.07670 11134.8 + + + neb: iteration # 3 3 + neb: using fixed point + neb: ||,= 6.0721221709475415E-002 0.15567678280163816 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 755.1 + Time prior to 1st pass: 755.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214931 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.761D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 916941 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712522857 -2.76D+02 7.53D-05 1.35D-05 755.7 + d= 0,ls=0.0,diis 2 -156.3712556506 -3.36D-06 1.13D-05 1.06D-07 756.0 + d= 0,ls=0.0,diis 3 -156.3712556810 -3.04D-08 3.70D-06 4.12D-08 756.3 + d= 0,ls=0.0,diis 4 -156.3712556856 -4.58D-09 1.36D-06 6.62D-09 756.6 + d= 0,ls=0.0,diis 5 -156.3712556864 -8.37D-10 3.70D-07 5.97D-10 756.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3712556865 -7.69D-11 8.23D-08 1.35D-11 757.2 + d= 0,ls=0.0,diis 7 -156.3712556865 -2.79D-12 1.73D-08 1.83D-13 757.5 + + + Total DFT energy = -156.371255686507 + One electron energy = -445.196005783909 + Coulomb energy = 193.867218113456 + Exchange-Corr. energy = -24.594489822489 + Nuclear repulsion energy = 119.552021806435 + + Numeric. integr. density = 31.999982732133 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010086D+01 + MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985101 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.049213D-01 + MO Center= 2.3D-02, 5.0D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333057 2 C s 30 0.243479 6 C s + 6 0.234462 1 C s 45 0.196192 10 C s + 11 0.171240 2 C s 10 -0.162168 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903470D-01 + MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507000 1 C s 30 -0.406993 6 C s + 1 -0.166211 1 C s 2 0.157290 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.787189D-01 + MO Center= 2.4D-01, 3.7D-01, -6.5D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414293 10 C s 30 -0.360544 6 C s + 6 -0.211069 1 C s 13 0.196540 2 C py + 41 0.171383 10 C s 40 -0.162857 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.189257D-01 + MO Center= 2.1D-02, 4.5D-01, 1.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468869 2 C s 45 -0.283414 10 C s + 43 -0.209108 10 C py 30 -0.190964 6 C s + 6 -0.186918 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.525239D-01 + MO Center= 1.8D-02, 4.8D-01, 3.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271774 10 C px 12 0.205462 2 C px + 28 0.183395 6 C py 46 0.175693 10 C px + 49 -0.159543 11 H s 4 -0.155926 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.436740D-01 + MO Center= -3.9D-02, 1.3D-01, 5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227314 2 C py 43 -0.210975 10 C py + 27 0.206570 6 C px 3 -0.184240 1 C px + 21 0.155640 4 H s 17 0.152721 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.316952D-01 + MO Center= 4.2D-02, -7.6D-01, -5.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.258842 6 C pz 5 0.237792 1 C pz + 33 0.189826 6 C pz 9 0.174344 1 C pz + 14 0.158536 2 C pz 38 -0.156592 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.844009D-01 + MO Center= -1.7D-01, -9.5D-01, -8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.291356 1 C pz 29 -0.263700 6 C pz + 9 0.233395 1 C pz 33 -0.211635 6 C pz + 19 -0.182961 3 H s 20 -0.168660 3 H s + 38 0.165815 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703174D-01 + MO Center= -4.6D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264534 1 C py 8 0.209139 1 C py + 42 0.197607 10 C px 21 0.190868 4 H s + 22 0.179154 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641614D-01 + MO Center= 5.2D-01, -2.1D-01, 2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.275152 6 C py 13 0.261127 2 C py + 43 -0.236558 10 C py 32 -0.222333 6 C py + 17 0.164581 2 C py 36 -0.161353 8 H s + 37 -0.156068 8 H s 4 -0.153562 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.336778D-01 + MO Center= 7.0D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294624 2 C px 3 -0.240885 1 C px + 27 -0.232469 6 C px 16 0.203377 2 C px + 7 -0.194074 1 C px 31 -0.183856 6 C px + 42 -0.179539 10 C px 50 0.156780 11 H s + 46 -0.152880 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.409703D-01 + MO Center= 2.5D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375883 10 C pz 44 0.347971 10 C pz + 18 0.312942 2 C pz 14 0.308926 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.530282D-02 + MO Center= 2.6D-03, 5.6D-01, 3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.634873 10 C pz 18 0.614952 2 C pz + 14 0.373296 2 C pz 44 -0.339374 10 C pz + 20 0.333485 3 H s 39 0.311414 9 H s + 24 -0.205246 5 H s 35 -0.189936 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.186306D-01 + MO Center= 1.7D-02, -3.5D-01, 5.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252685 1 C s 30 1.199019 6 C s + 37 -0.675755 8 H s 24 -0.669635 5 H s + 22 -0.660012 4 H s 45 0.651167 10 C s + 35 -0.634622 7 H s 20 -0.612594 3 H s + 39 -0.604287 9 H s 52 -0.557578 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.578013D-01 + MO Center= 2.6D-01, -3.4D-01, 4.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.868399 8 H s 8 -0.724174 1 C py + 32 -0.722274 6 C py 35 -0.699016 7 H s + 22 0.688583 4 H s 24 -0.686151 5 H s + 39 -0.619749 9 H s 52 0.618826 12 H s + 20 -0.536602 3 H s 45 -0.456478 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.676709D-01 + MO Center= -2.9D-01, 7.0D-01, 7.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.067459 11 H s 52 -0.854521 12 H s + 46 0.824161 10 C px 22 0.683328 4 H s + 7 0.636967 1 C px 31 0.478621 6 C px + 6 0.468936 1 C s 30 -0.452374 6 C s + 24 -0.431795 5 H s 37 -0.393507 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.837869D-01 + MO Center= -2.1D-01, -8.0D-01, -8.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.742389 1 C s 30 -1.561286 6 C s + 22 -0.888139 4 H s 20 -0.847319 3 H s + 39 0.815948 9 H s 35 0.736943 7 H s + 24 -0.676771 5 H s 37 0.667807 8 H s + 7 -0.324833 1 C px 16 0.295737 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.881810D-01 + MO Center= 1.4D-01, 1.7D-01, -2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.251082 10 C s 39 0.856918 9 H s + 30 -0.801885 6 C s 52 -0.799308 12 H s + 50 -0.762474 11 H s 33 0.678575 6 C pz + 24 -0.603753 5 H s 37 0.578648 8 H s + 9 0.571587 1 C pz 20 0.574262 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.008659D-01 + MO Center= -3.8D-01, -7.2D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.255015 10 C s 9 -0.918771 1 C pz + 20 -0.879258 3 H s 24 0.854720 5 H s + 50 -0.783746 11 H s 52 -0.632630 12 H s + 30 -0.613030 6 C s 35 0.561236 7 H s + 33 -0.539832 6 C pz 37 0.493232 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.057472D-01 + MO Center= 2.5D-01, -1.1D+00, -8.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.113076 7 H s 39 1.058325 9 H s + 33 1.036427 6 C pz 20 -0.892352 3 H s + 9 -0.798051 1 C pz 24 0.794530 5 H s + 30 0.320233 6 C s 37 -0.299015 8 H s + 45 -0.296425 10 C s 29 0.267458 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.351276D-01 + MO Center= 1.0D-01, 1.6D-01, 1.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.056084 8 H s 22 1.008410 4 H s + 32 0.925738 6 C py 8 -0.800966 1 C py + 50 -0.759796 11 H s 52 0.725092 12 H s + 46 -0.634386 10 C px 24 -0.624657 5 H s + 35 0.571602 7 H s 30 0.502446 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.528058D-01 + MO Center= -8.6D-02, -3.4D-01, 2.2D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.847652 2 C s 6 -1.136481 1 C s + 31 1.047900 6 C px 30 -1.042388 6 C s + 7 -0.976950 1 C px 45 -0.726021 10 C s + 17 -0.702452 2 C py 8 -0.561928 1 C py + 47 0.376203 10 C py 52 0.294200 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.454383D-01 + MO Center= 8.2D-02, 2.2D-01, 6.6D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.329781 2 C px 46 -1.472487 10 C px + 30 -1.148974 6 C s 52 1.144774 12 H s + 6 1.090071 1 C s 50 -1.076236 11 H s + 32 -0.984926 6 C py 31 0.951774 6 C px + 8 0.942620 1 C py 7 0.925025 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.305694D-01 + MO Center= 4.7D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.091130 2 C py 45 -2.902351 10 C s + 47 2.843374 10 C py 15 2.301350 2 C s + 7 0.879618 1 C px 31 -0.862700 6 C px + 37 0.628116 8 H s 22 0.603312 4 H s + 6 0.500768 1 C s 50 -0.414147 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.512493D-01 + MO Center= -6.2D-02, -5.0D-01, 2.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.581156 6 C px 8 0.511450 1 C py + 27 -0.465684 6 C px 7 -0.450645 1 C px + 3 0.397353 1 C px 21 -0.372425 4 H s + 43 0.363389 10 C py 36 -0.349501 8 H s + 4 -0.328921 1 C py 32 0.313191 6 C py + + + center of mass + -------------- + x = -0.00860929 y = 0.04752730 z = 0.05049525 + + moments of inertia (a.u.) + ------------------ + 200.805217556004 -3.902211815841 18.682638041144 + -3.902211815841 213.903176706747 -0.111111869835 + 18.682638041144 -0.111111869835 388.131851519292 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023205 0.149885 0.149885 -0.322976 + 1 0 1 0 -0.201405 -0.127475 -0.127475 0.053544 + 1 0 0 1 -0.074207 -0.669378 -0.669378 1.264550 + + 2 2 0 0 -18.868451 -75.223904 -75.223904 131.579357 + 2 1 1 0 0.053190 -1.182822 -1.182822 2.418834 + 2 1 0 1 -0.163416 5.857945 5.857945 -11.879305 + 2 0 2 0 -19.196180 -70.020521 -70.020521 120.844862 + 2 0 1 1 -0.157131 0.001068 0.001068 -0.159267 + 2 0 0 2 -20.865729 -16.682358 -16.682358 12.498988 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451130 -1.243973 0.271141 0.000521 -0.001075 -0.000416 + 2 C -0.011564 0.254697 0.157489 0.000005 0.000429 0.003393 + 3 H -2.746488 -2.256800 -1.524261 -0.000675 -0.001388 -0.001116 + 4 H -4.070415 -0.004642 0.591772 0.001602 0.000356 -0.000856 + 5 H -2.376283 -2.686009 1.762569 0.000336 -0.001891 -0.000688 + 6 C 2.324600 -1.339201 -0.201642 -0.000877 0.002123 0.001771 + 7 H 2.451838 -2.858706 1.201731 0.000512 0.000416 0.000572 + 8 H 4.059389 -0.215311 -0.126769 0.000835 -0.000013 0.000624 + 9 H 2.148631 -2.188143 -2.085452 -0.005612 0.004996 0.000126 + 10 C 0.111695 2.766999 0.034467 0.000920 -0.000048 -0.000366 + 11 H -1.562042 3.946696 0.112429 -0.000190 -0.001331 -0.000823 + 12 H 1.930791 3.685328 -0.236195 0.002624 -0.002576 -0.002219 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.31 | + ---------------------------------------- + | WALL | 0.00 | 0.36 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37125568650652 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 760.6 + Time prior to 1st pass: 760.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214718 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1145065 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3629194380 -2.76D+02 1.63D-04 6.00D-05 762.6 + d= 0,ls=0.0,diis 2 -156.3629322450 -1.28D-05 3.00D-05 6.64D-07 763.0 + d= 0,ls=0.0,diis 3 -156.3629323096 -6.47D-08 1.37D-05 7.68D-07 763.3 + d= 0,ls=0.0,diis 4 -156.3629324067 -9.71D-08 3.89D-06 4.20D-08 763.6 + d= 0,ls=0.0,diis 5 -156.3629324111 -4.38D-09 1.45D-06 9.39D-09 763.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3629324123 -1.24D-09 2.33D-07 6.72D-11 764.2 + d= 0,ls=0.0,diis 7 -156.3629324123 -1.24D-11 7.68D-08 4.62D-12 764.6 + + + Total DFT energy = -156.362932412314 + One electron energy = -446.060347188654 + Coulomb energy = 194.305443620822 + Exchange-Corr. energy = -24.601562108323 + Nuclear repulsion energy = 119.993533263841 + + Numeric. integr. density = 31.999984338178 + + Total iterative time = 4.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009900D+01 + MO Center= 5.8D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985152 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.086739D-01 + MO Center= 5.6D-02, 4.6D-02, 4.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.338892 2 C s 30 0.251725 6 C s + 6 0.223311 1 C s 45 0.186861 10 C s + 11 0.168798 2 C s 10 -0.162079 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.915252D-01 + MO Center= -4.8D-01, -5.5D-01, 7.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.534646 1 C s 30 -0.357070 6 C s + 1 -0.175328 1 C s 2 0.165990 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.773332D-01 + MO Center= 3.6D-01, 3.7D-01, -2.5D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412522 10 C s 30 0.399851 6 C s + 13 -0.194074 2 C py 41 -0.169078 10 C s + 40 0.161441 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.171326D-01 + MO Center= 3.9D-02, 4.2D-01, 3.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476857 2 C s 45 -0.285283 10 C s + 43 -0.203281 10 C py 30 -0.200197 6 C s + 6 -0.186854 1 C s 27 -0.150357 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528720D-01 + MO Center= 3.0D-02, 4.0D-01, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.259382 10 C px 12 0.194095 2 C px + 28 0.185167 6 C py 46 0.167810 10 C px + 49 -0.162664 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.441376D-01 + MO Center= -7.2D-03, 1.1D-01, 8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.214858 2 C py 27 0.209612 6 C px + 43 -0.201409 10 C py 3 -0.174955 1 C px + 21 0.153972 4 H s 36 0.150324 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.355085D-01 + MO Center= 1.1D-01, -6.1D-01, -7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.262265 6 C pz 5 0.204524 1 C pz + 33 0.187715 6 C pz 38 -0.178325 9 H s + 39 -0.159460 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.868577D-01 + MO Center= -4.4D-01, -8.3D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306511 1 C pz 9 0.244982 1 C pz + 29 -0.224052 6 C pz 19 -0.208139 3 H s + 20 -0.195622 3 H s 33 -0.180184 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.719736D-01 + MO Center= -5.2D-01, -1.0D-02, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.279010 1 C py 8 0.219948 1 C py + 42 0.200562 10 C px 21 0.172663 4 H s + 23 -0.169471 5 H s 24 -0.166171 5 H s + 22 0.159210 4 H s 51 0.154870 12 H s + 52 0.152827 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.616239D-01 + MO Center= 6.6D-01, -2.9D-01, 7.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.270336 6 C py 13 -0.237619 2 C py + 32 0.217695 6 C py 43 0.210523 10 C py + 36 0.184791 8 H s 37 0.184008 8 H s + 35 -0.159305 7 H s 34 -0.151084 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.308205D-01 + MO Center= 3.3D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293041 2 C px 3 -0.228099 1 C px + 27 -0.222717 6 C px 16 0.205349 2 C px + 7 -0.187458 1 C px 31 -0.175702 6 C px + 42 -0.169833 10 C px 50 0.162953 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.380187D-01 + MO Center= 2.9D-02, 6.7D-01, 5.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371473 10 C pz 44 0.345059 10 C pz + 18 0.318035 2 C pz 14 0.308061 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.299568D-02 + MO Center= -3.0D-02, 5.6D-01, 4.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.620559 10 C pz 18 0.615690 2 C pz + 20 0.399885 3 H s 14 0.371301 2 C pz + 39 0.347779 9 H s 44 -0.328828 10 C pz + 6 -0.157092 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.173076D-01 + MO Center= 4.1D-02, -4.1D-01, 1.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.249899 1 C s 30 1.172194 6 C s + 24 -0.724998 5 H s 35 -0.654590 7 H s + 37 -0.628769 8 H s 22 -0.619114 4 H s + 39 -0.619122 9 H s 45 0.607343 10 C s + 20 -0.581707 3 H s 52 -0.569134 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.587163D-01 + MO Center= 4.3D-01, -2.3D-01, 9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.924345 8 H s 35 -0.713432 7 H s + 52 0.704000 12 H s 8 -0.697526 1 C py + 32 -0.699744 6 C py 22 0.676039 4 H s + 24 -0.667100 5 H s 39 -0.581513 9 H s + 45 -0.512111 10 C s 31 -0.485193 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694112D-01 + MO Center= -4.1D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.150177 11 H s 46 0.798397 10 C px + 22 0.753975 4 H s 52 -0.737483 12 H s + 7 0.681307 1 C px 35 0.444974 7 H s + 24 -0.417148 5 H s 31 0.417428 6 C px + 16 0.363471 2 C px 37 -0.355443 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.801758D-01 + MO Center= -1.8D-01, 4.0D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.060936 10 C s 20 0.843510 3 H s + 52 -0.838585 12 H s 6 -0.763146 1 C s + 22 0.709792 4 H s 39 0.676614 9 H s + 35 -0.650825 7 H s 33 0.607024 6 C pz + 9 0.596306 1 C pz 50 -0.563556 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.840655D-01 + MO Center= -2.4D-02, -8.7D-01, -1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.681821 1 C s 30 -1.641519 6 C s + 39 1.079916 9 H s 24 -0.900641 5 H s + 20 -0.712750 3 H s 37 0.691291 8 H s + 22 -0.654134 4 H s 35 0.516842 7 H s + 33 0.383531 6 C pz 16 0.316198 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.035261D-01 + MO Center= -2.2D-01, 1.3D-01, 8.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.359656 10 C s 50 -0.872509 11 H s + 9 -0.840872 1 C pz 20 -0.826283 3 H s + 30 -0.794671 6 C s 24 0.707605 5 H s + 52 -0.682800 12 H s 37 0.620038 8 H s + 35 0.562626 7 H s 33 -0.524484 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.084025D-01 + MO Center= 1.3D-01, -9.7D-01, -1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.020709 7 H s 39 -1.005951 9 H s + 20 0.999029 3 H s 33 -0.962307 6 C pz + 9 0.846888 1 C pz 24 -0.642015 5 H s + 30 -0.546417 6 C s 37 0.513738 8 H s + 22 -0.448145 4 H s 15 0.327664 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.334218D-01 + MO Center= 3.5D-02, 8.2D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.956880 4 H s 37 -0.955672 8 H s + 32 0.948613 6 C py 50 -0.842554 11 H s + 24 -0.778843 5 H s 8 -0.765596 1 C py + 35 0.754342 7 H s 46 -0.649603 10 C px + 52 0.652280 12 H s 15 -0.613138 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.576941D-01 + MO Center= -1.2D-01, -3.3D-01, 1.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.828719 2 C s 6 -1.146046 1 C s + 31 1.096586 6 C px 30 -1.027210 6 C s + 7 -0.938238 1 C px 45 -0.741296 10 C s + 17 -0.683379 2 C py 8 -0.666439 1 C py + 37 -0.441322 8 H s 47 0.398108 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.444011D-01 + MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.288912 2 C px 46 -1.454631 10 C px + 52 1.180931 12 H s 30 -1.173632 6 C s + 6 1.037599 1 C s 50 -1.041935 11 H s + 31 0.998172 6 C px 32 -0.946625 6 C py + 8 0.940036 1 C py 7 0.855838 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.189456D-01 + MO Center= 4.7D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.078619 2 C py 45 -2.943114 10 C s + 47 2.765017 10 C py 15 2.282964 2 C s + 7 0.888737 1 C px 31 -0.812079 6 C px + 37 0.586413 8 H s 6 0.560422 1 C s + 22 0.534836 4 H s 32 -0.389513 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.529528D-01 + MO Center= -1.0D-01, -4.6D-01, 6.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.599393 6 C px 8 0.585032 1 C py + 27 -0.455399 6 C px 43 0.384487 10 C py + 21 -0.370365 4 H s 7 -0.368514 1 C px + 3 0.359465 1 C px 4 -0.352744 1 C py + 36 -0.337039 8 H s 23 0.287916 5 H s + + + center of mass + -------------- + x = -0.01983710 y = 0.06119289 z = 0.10233701 + + moments of inertia (a.u.) + ------------------ + 199.062496031899 -8.392208003347 17.089738452943 + -8.392208003347 211.689711661031 2.920241814365 + 17.089738452943 2.920241814365 383.818474088347 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.036162 0.333623 0.333623 -0.703408 + 1 0 1 0 -0.203619 -0.372658 -0.372658 0.541698 + 1 0 0 1 -0.130061 -1.386989 -1.386989 2.643917 + + 2 2 0 0 -18.877070 -74.391817 -74.391817 129.906563 + 2 1 1 0 0.141594 -2.632365 -2.632365 5.406325 + 2 1 0 1 -0.090120 5.394660 5.394660 -10.879439 + 2 0 2 0 -19.386522 -69.369707 -69.369707 119.352892 + 2 0 1 1 -0.363857 0.930295 0.930295 -2.224447 + 2 0 0 2 -20.849023 -16.786774 -16.786774 12.724526 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.447134 -1.279171 0.303806 0.001010 -0.002545 -0.002050 + 2 C -0.034079 0.272225 0.311003 0.000833 -0.000870 0.003050 + 3 H -2.782190 -2.099066 -1.588906 -0.002435 -0.003297 -0.002593 + 4 H -4.059707 -0.092115 0.784894 0.004238 0.000890 -0.001412 + 5 H -2.323666 -2.885337 1.612812 0.000825 -0.003199 -0.001819 + 6 C 2.303719 -1.277011 -0.129059 0.000218 0.000712 0.002975 + 7 H 2.376620 -2.997238 1.022588 0.001105 0.000896 0.005016 + 8 H 4.059154 -0.216021 0.125372 0.001403 -0.001173 0.000280 + 9 H 2.021142 -1.657287 -2.139926 -0.015198 0.017357 0.004148 + 10 C 0.109763 2.768532 0.030401 0.002402 -0.001273 -0.003896 + 11 H -1.546011 3.967891 0.046727 0.000527 -0.003183 0.000378 + 12 H 1.957637 3.613425 -0.316550 0.005072 -0.004316 -0.004078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36293241231374 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 765.4 + Time prior to 1st pass: 765.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214627 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1144588 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3277425122 -2.77D+02 2.33D-04 8.30D-05 766.6 + d= 0,ls=0.0,diis 2 -156.3277568364 -1.43D-05 9.89D-05 1.25D-05 766.9 + d= 0,ls=0.0,diis 3 -156.3277571941 -3.58D-07 4.75D-05 1.01D-05 767.2 + d= 0,ls=0.0,diis 4 -156.3277584570 -1.26D-06 1.06D-05 5.05D-07 767.4 + d= 0,ls=0.0,diis 5 -156.3277585198 -6.28D-08 2.52D-06 1.48D-08 767.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3277585220 -2.22D-09 5.36D-07 5.52D-10 768.1 + d= 0,ls=0.0,diis 7 -156.3277585221 -7.64D-11 2.69D-07 5.72D-11 768.4 + + + Total DFT energy = -156.327758522075 + One electron energy = -446.911745872609 + Coulomb energy = 194.710735612469 + Exchange-Corr. energy = -24.591019356670 + Nuclear repulsion energy = 120.464271094735 + + Numeric. integr. density = 32.000023725860 + + Total iterative time = 3.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009438D+01 + MO Center= 5.2D-02, 1.5D+00, -2.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985387 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.198392D-01 + MO Center= 1.1D-01, 4.4D-02, 2.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.364658 2 C s 30 0.257533 6 C s + 6 0.195534 1 C s 10 -0.163256 2 C s + 11 0.163169 2 C s 45 0.163803 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.952341D-01 + MO Center= -6.4D-01, -5.1D-01, 9.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557138 1 C s 30 -0.307232 6 C s + 1 -0.182230 1 C s 2 0.172284 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.739659D-01 + MO Center= 3.6D-01, 4.6D-01, 1.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422575 10 C s 30 0.400388 6 C s + 13 -0.197093 2 C py 41 -0.170674 10 C s + 40 0.163992 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.170826D-01 + MO Center= 1.9D-01, 2.9D-01, 6.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478872 2 C s 45 -0.283956 10 C s + 30 -0.240714 6 C s 43 -0.186960 10 C py + 6 -0.183304 1 C s 27 -0.163767 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.642122D-01 + MO Center= 2.4D-01, -1.9D-01, 7.8D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.179311 10 C px 29 0.174340 6 C pz + 28 -0.160206 6 C py 34 0.156332 7 H s + 12 -0.152266 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.453687D-01 + MO Center= -6.3D-03, 2.3D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222265 10 C py 13 0.218143 2 C py + 27 0.188228 6 C px 3 -0.184259 1 C px + 45 -0.158354 10 C s 17 0.155679 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.332516D-01 + MO Center= -2.0D-01, 8.8D-03, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206375 10 C px 29 0.174635 6 C pz + 5 0.171397 1 C pz 23 0.152229 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.929282D-01 + MO Center= -7.1D-01, -5.6D-01, -9.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.298784 1 C pz 9 0.238506 1 C pz + 19 -0.212135 3 H s 20 -0.200389 3 H s + 29 -0.161337 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735403D-01 + MO Center= -3.6D-01, 6.1D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.263813 1 C py 42 0.223138 10 C px + 8 0.207552 1 C py 23 -0.184480 5 H s + 24 -0.180433 5 H s 51 0.168072 12 H s + 52 0.163405 12 H s 46 0.161830 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.562932D-01 + MO Center= 4.9D-01, -3.6D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.219170 6 C py 3 0.209766 1 C px + 13 -0.203990 2 C py 37 0.199854 8 H s + 36 0.189010 8 H s 32 0.175607 6 C py + 43 0.166469 10 C py 7 0.158761 1 C px + 27 0.156955 6 C px 35 -0.153821 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.239145D-01 + MO Center= 1.8D-01, 6.6D-02, 3.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.273141 2 C px 16 0.205665 2 C px + 27 -0.192588 6 C px 3 -0.178704 1 C px + 28 0.177660 6 C py 29 0.157442 6 C pz + 50 0.154224 11 H s 7 -0.151367 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.259987D-01 + MO Center= 1.1D-01, 6.7D-01, -6.8D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375272 10 C pz 44 0.343327 10 C pz + 18 0.317315 2 C pz 14 0.286550 2 C pz + 33 -0.164606 6 C pz 29 -0.163673 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.034979D-02 + MO Center= -7.7D-02, 5.5D-01, 2.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.652670 2 C pz 48 -0.596556 10 C pz + 20 0.447483 3 H s 14 0.374909 2 C pz + 39 0.373969 9 H s 44 -0.309600 10 C pz + 6 -0.212026 1 C s 9 0.161775 1 C pz + 37 -0.159058 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.085840D-01 + MO Center= 2.8D-01, -5.9D-01, -1.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.186784 6 C s 6 1.042457 1 C s + 39 -0.837325 9 H s 24 -0.709067 5 H s + 35 -0.708010 7 H s 20 -0.495760 3 H s + 45 0.477249 10 C s 52 -0.470341 12 H s + 37 -0.446151 8 H s 22 -0.435371 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.509305D-01 + MO Center= 3.2D-01, 9.7D-02, 3.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.933376 4 H s 37 0.889161 8 H s + 39 -0.726036 9 H s 6 -0.717949 1 C s + 52 0.673403 12 H s 45 -0.579963 10 C s + 32 -0.532841 6 C py 35 -0.498504 7 H s + 31 -0.481803 6 C px 8 -0.445291 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.666082D-01 + MO Center= 1.9D-01, 2.7D-01, 3.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.039893 11 H s 35 0.825971 7 H s + 39 -0.657956 9 H s 46 0.656003 10 C px + 33 -0.637847 6 C pz 37 -0.608841 8 H s + 52 -0.528860 12 H s 7 0.489143 1 C px + 32 0.473745 6 C py 22 0.453995 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.715574D-01 + MO Center= -3.1D-01, -1.5D-01, 3.8D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.953018 5 H s 52 0.900960 12 H s + 22 -0.801391 4 H s 39 -0.747154 9 H s + 30 0.674982 6 C s 7 -0.602117 1 C px + 45 -0.589641 10 C s 8 0.500218 1 C py + 20 -0.499926 3 H s 9 -0.485297 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.794208D-01 + MO Center= -5.9D-01, -6.5D-01, -5.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.867245 1 C s 20 -1.067787 3 H s + 24 -1.005235 5 H s 30 -0.999710 6 C s + 45 -0.612255 10 C s 35 0.509943 7 H s + 37 0.507439 8 H s 50 0.471645 11 H s + 39 0.469162 9 H s 22 -0.453922 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.010581D-01 + MO Center= 8.9D-01, 2.7D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.416374 6 C s 45 -1.295224 10 C s + 37 -1.076331 8 H s 50 0.908927 11 H s + 35 -0.892363 7 H s 52 0.733275 12 H s + 33 0.684007 6 C pz 15 -0.406663 2 C s + 17 0.403821 2 C py 39 0.397812 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092522D-01 + MO Center= -1.0D+00, -5.3D-01, -1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.307029 3 H s 9 1.154625 1 C pz + 22 -0.935478 4 H s 45 -0.705675 10 C s + 24 -0.616871 5 H s 39 -0.586464 9 H s + 15 0.504211 2 C s 35 0.457800 7 H s + 33 -0.420310 6 C pz 50 0.409494 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.347844D-01 + MO Center= -6.7D-02, 3.2D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.974288 11 H s 32 0.960795 6 C py + 35 0.922659 7 H s 24 -0.879688 5 H s + 22 0.833213 4 H s 8 -0.737188 1 C py + 37 -0.728022 8 H s 46 -0.687686 10 C px + 52 0.602574 12 H s 30 0.574493 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.570890D-01 + MO Center= -2.0D-01, -3.5D-01, 7.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.771148 2 C s 6 -1.183496 1 C s + 31 1.103519 6 C px 30 -0.936546 6 C s + 7 -0.922508 1 C px 8 -0.727586 1 C py + 17 -0.684884 2 C py 45 -0.680404 10 C s + 37 -0.511830 8 H s 47 0.408759 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.380433D-01 + MO Center= 2.0D-01, 2.9D-01, 9.0D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.210359 2 C px 46 -1.442022 10 C px + 30 -1.234158 6 C s 52 1.200787 12 H s + 31 1.048379 6 C px 50 -1.029790 11 H s + 6 0.993637 1 C s 8 0.910927 1 C py + 32 -0.891070 6 C py 7 0.782800 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.054273D-01 + MO Center= 4.8D-02, 1.1D+00, 1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.992611 2 C py 45 -2.936669 10 C s + 47 2.655305 10 C py 15 2.290488 2 C s + 7 0.853565 1 C px 31 -0.732907 6 C px + 6 0.569082 1 C s 37 0.548487 8 H s + 48 -0.508534 10 C pz 22 0.435766 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.501201D-01 + MO Center= -5.7D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.697947 6 C px 8 0.594160 1 C py + 27 -0.446483 6 C px 7 -0.420128 1 C px + 3 0.414604 1 C px 21 -0.350736 4 H s + 43 0.345000 10 C py 36 -0.336601 8 H s + 15 0.325271 2 C s 4 -0.313936 1 C py + + + center of mass + -------------- + x = -0.02726103 y = 0.08780314 z = 0.12117067 + + moments of inertia (a.u.) + ------------------ + 196.682018978564 -11.658557441280 13.769140050540 + -11.658557441280 209.965520358276 7.951186879420 + 13.769140050540 7.951186879420 379.958470116679 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.076650 0.498634 0.498634 -1.073917 + 1 0 1 0 -0.207871 -0.917235 -0.917235 1.626598 + 1 0 0 1 -0.102584 -1.675110 -1.675110 3.247637 + + 2 2 0 0 -18.980659 -73.695047 -73.695047 128.409435 + 2 1 1 0 0.323844 -3.809793 -3.809793 7.943430 + 2 1 0 1 0.158467 4.355859 4.355859 -8.553251 + 2 0 2 0 -19.701701 -68.636594 -68.636594 117.571487 + 2 0 1 1 -0.648329 2.400599 2.400599 -5.449526 + 2 0 0 2 -20.942060 -16.772455 -16.772455 12.602850 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.438485 -1.295199 0.302459 0.002080 -0.004525 -0.005078 + 2 C -0.045863 0.295516 0.387022 0.006661 -0.008664 -0.012537 + 3 H -2.882866 -1.954478 -1.634419 -0.004844 -0.004720 -0.003883 + 4 H -4.001891 -0.137670 0.962934 0.007814 0.001875 -0.001523 + 5 H -2.260260 -3.005315 1.466376 0.000991 -0.004088 -0.002074 + 6 C 2.310489 -1.224098 -0.059248 0.006305 -0.008122 0.007691 + 7 H 2.349280 -3.052954 0.960441 0.003551 -0.003729 0.021349 + 8 H 4.072975 -0.206023 0.306561 0.003443 -0.001916 0.001013 + 9 H 1.684958 -0.898866 -2.057936 -0.040754 0.047699 0.009023 + 10 C 0.098939 2.775287 -0.038925 0.004565 -0.002633 -0.015514 + 11 H -1.548724 3.963241 0.045998 0.003444 -0.006580 0.005146 + 12 H 1.962132 3.609623 -0.350172 0.006744 -0.004599 -0.003612 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32775852207504 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 769.1 + Time prior to 1st pass: 769.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214625 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1144588 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2322444209 -2.76D+02 1.98D-04 3.39D-05 770.4 + d= 0,ls=0.0,diis 2 -156.2322519541 -7.53D-06 7.26D-05 1.48D-06 770.8 + d= 0,ls=0.0,diis 3 -156.2322513431 6.11D-07 4.31D-05 6.16D-06 771.7 + d= 0,ls=0.0,diis 4 -156.2322522583 -9.15D-07 6.95D-06 5.27D-08 772.1 + d= 0,ls=0.0,diis 5 -156.2322522645 -6.22D-09 2.40D-06 2.01D-08 772.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2322522671 -2.63D-09 8.41D-07 6.32D-10 773.2 + d= 0,ls=0.0,diis 7 -156.2322522672 -1.22D-10 4.16D-07 1.10D-10 773.4 + + + Total DFT energy = -156.232252267237 + One electron energy = -446.174486650708 + Coulomb energy = 194.240170670959 + Exchange-Corr. energy = -24.526233107748 + Nuclear repulsion energy = 120.228296820259 + + Numeric. integr. density = 31.999984986616 + + Total iterative time = 4.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009100D+01 + MO Center= 5.2D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985554 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.425159D-01 + MO Center= 1.3D-01, 5.1D-02, -4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449464 2 C s 30 0.188817 6 C s + 10 -0.173346 2 C s 6 0.167717 1 C s + 11 0.163654 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.030879D-01 + MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574461 1 C s 30 -0.203758 6 C s + 1 -0.188638 1 C s 2 0.178827 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.663064D-01 + MO Center= 4.3D-01, 4.2D-01, 5.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413527 10 C s 30 0.402810 6 C s + 13 -0.201262 2 C py 41 -0.162514 10 C s + 40 0.158468 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307803D-01 + MO Center= 4.9D-01, 1.0D-01, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458980 2 C s 30 -0.329627 6 C s + 45 -0.299048 10 C s 6 -0.163733 1 C s + 27 -0.159417 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.759485D-01 + MO Center= -1.3D-01, -1.5D-01, -5.9D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177719 2 C px 42 0.171298 10 C px + 15 -0.168956 2 C s 3 -0.151238 1 C px + 28 0.150775 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.490320D-01 + MO Center= -5.2D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.208081 2 C py 43 -0.202090 10 C py + 27 0.191922 6 C px 45 -0.187672 10 C s + 4 0.178677 1 C py 17 0.169011 2 C py + 3 -0.158110 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.312480D-01 + MO Center= -6.1D-01, -2.1D-01, 3.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279257 1 C pz 9 0.220245 1 C pz + 42 0.155201 10 C px 19 -0.154406 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.846299D-01 + MO Center= -5.4D-01, -2.9D-04, 5.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.232990 10 C py 13 0.221330 2 C py + 4 -0.199180 1 C py 21 -0.174692 4 H s + 22 -0.170631 4 H s 8 -0.157527 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.758869D-01 + MO Center= 7.4D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245737 10 C px 4 0.189804 1 C py + 46 0.179229 10 C px 28 -0.175728 6 C py + 51 0.154193 12 H s 8 0.151189 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.592858D-01 + MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.217423 1 C px 7 0.170433 1 C px + 37 0.169724 8 H s 28 0.162383 6 C py + 13 -0.158785 2 C py 12 -0.156905 2 C px + 36 0.155012 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.384542D-01 + MO Center= 1.2D-01, -6.8D-02, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.235099 2 C px 39 -0.192072 9 H s + 27 -0.178155 6 C px 14 0.176488 2 C pz + 16 0.175486 2 C px 28 0.158455 6 C py + 18 0.152996 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.766438D-01 + MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.427475 10 C pz 33 -0.387726 6 C pz + 44 0.340031 10 C pz 29 -0.290388 6 C pz + 18 0.196627 2 C pz 30 0.174411 6 C s + 39 0.174247 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.045175D-02 + MO Center= 3.1D-01, 3.2D-01, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.553792 2 C pz 48 -0.540825 10 C pz + 30 0.498841 6 C s 33 -0.400505 6 C pz + 14 0.312369 2 C pz 45 0.304515 10 C s + 44 -0.299467 10 C pz 20 0.246673 3 H s + 29 -0.228358 6 C pz 35 -0.221348 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.676391D-02 + MO Center= 3.7D-01, -2.1D-01, -7.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.218762 9 H s 18 0.545212 2 C pz + 30 -0.497794 6 C s 20 0.469385 3 H s + 33 0.343315 6 C pz 6 -0.336950 1 C s + 15 -0.313292 2 C s 14 0.249673 2 C pz + 38 0.222209 9 H s 35 0.201025 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.283850D-01 + MO Center= -3.2D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.369347 1 C s 22 -0.850197 4 H s + 24 -0.848925 5 H s 52 -0.659254 12 H s + 37 -0.652267 8 H s 45 0.602670 10 C s + 30 0.534680 6 C s 47 0.502254 10 C py + 50 -0.486710 11 H s 35 -0.475652 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.602176D-01 + MO Center= 1.6D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.089975 7 H s 32 0.821465 6 C py + 37 -0.788801 8 H s 24 0.784229 5 H s + 8 0.778152 1 C py 22 -0.712419 4 H s + 6 0.544026 1 C s 15 -0.393089 2 C s + 33 -0.373758 6 C pz 52 -0.310412 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.643859D-01 + MO Center= -6.8D-01, 2.5D-01, 2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.913980 4 H s 50 0.905541 11 H s + 24 -0.841951 5 H s 7 0.805268 1 C px + 52 -0.767058 12 H s 46 0.714227 10 C px + 8 -0.467320 1 C py 6 0.457471 1 C s + 16 0.366268 2 C px 30 -0.362112 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.764773D-01 + MO Center= -2.8D-01, -2.5D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.663929 1 C s 20 -1.148235 3 H s + 30 -0.778216 6 C s 52 0.767118 12 H s + 37 0.722384 8 H s 45 -0.711924 10 C s + 24 -0.676862 5 H s 22 -0.531366 4 H s + 35 0.442009 7 H s 31 -0.395381 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.984011D-01 + MO Center= 7.5D-01, -7.5D-02, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.713729 6 C s 45 -1.030010 10 C s + 37 -1.014032 8 H s 35 -0.950515 7 H s + 50 0.720052 11 H s 52 0.670827 12 H s + 15 -0.647892 2 C s 20 -0.579445 3 H s + 9 -0.499236 1 C pz 33 0.388056 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.057790D-01 + MO Center= -9.3D-01, 1.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.353378 10 C s 20 -1.196996 3 H s + 9 -1.090271 1 C pz 50 -0.844601 11 H s + 22 0.788130 4 H s 24 0.649789 5 H s + 52 -0.636653 12 H s 15 -0.523451 2 C s + 18 0.444932 2 C pz 39 0.406502 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.399813D-01 + MO Center= -3.1D-01, 7.7D-03, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.465928 2 C s 7 -0.978012 1 C px + 6 -0.944004 1 C s 50 0.900463 11 H s + 30 -0.800614 6 C s 31 0.738190 6 C px + 45 -0.740427 10 C s 46 0.669589 10 C px + 24 0.574306 5 H s 17 -0.508900 2 C py + + Vector 26 Occ=0.000000D+00 E= 2.434014D-01 + MO Center= 2.0D-01, -8.8D-02, 2.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273830 2 C s 37 -0.997197 8 H s + 35 0.989413 7 H s 8 -0.926536 1 C py + 32 0.796791 6 C py 22 0.788718 4 H s + 6 -0.718683 1 C s 52 0.691234 12 H s + 50 -0.669399 11 H s 31 0.598642 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.433929D-01 + MO Center= 3.2D-01, 1.8D-01, 6.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.297375 2 C px 30 -1.342606 6 C s + 46 -1.338712 10 C px 32 -1.183846 6 C py + 15 1.067830 2 C s 31 1.038087 6 C px + 52 1.028588 12 H s 50 -0.996580 11 H s + 6 0.935683 1 C s 7 0.846081 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.952306D-01 + MO Center= 1.4D-01, 9.3D-01, -3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.826510 2 C py 45 -2.446243 10 C s + 47 2.354653 10 C py 15 1.588122 2 C s + 31 -1.137443 6 C px 37 0.733528 8 H s + 7 0.707897 1 C px 30 0.664028 6 C s + 52 -0.480964 12 H s 48 -0.468478 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.451764D-01 + MO Center= -1.7D-01, -4.2D-01, 2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.505083 1 C py 7 0.488848 1 C px + 31 -0.459800 6 C px 47 0.435547 10 C py + 3 -0.429558 1 C px 43 -0.409738 10 C py + 27 0.393775 6 C px 21 0.367614 4 H s + 32 -0.324694 6 C py 4 0.294953 1 C py + + + center of mass + -------------- + x = -0.00997708 y = 0.06652847 z = 0.10144156 + + moments of inertia (a.u.) + ------------------ + 196.511244927436 -10.640000215241 7.132618882943 + -10.640000215241 212.561847140131 18.700382558428 + 7.132618882943 18.700382558428 382.014649399137 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.255756 0.301062 0.301062 -0.857879 + 1 0 1 0 -0.233613 -0.806149 -0.806149 1.378685 + 1 0 0 1 -0.042659 -1.430483 -1.430483 2.818308 + + 2 2 0 0 -19.290906 -74.209963 -74.209963 129.129020 + 2 1 1 0 0.747534 -3.637330 -3.637330 8.022194 + 2 1 0 1 0.195591 2.331262 2.331262 -4.466934 + 2 0 2 0 -20.411251 -68.679259 -68.679259 116.947268 + 2 0 1 1 -0.684615 5.614242 5.614242 -11.913099 + 2 0 0 2 -21.112641 -16.902679 -16.902679 12.692716 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.438456 -1.302465 0.295862 0.001627 -0.003854 -0.003481 + 2 C 0.021343 0.215758 0.272761 0.012791 -0.020976 -0.007296 + 3 H -2.988931 -1.921579 -1.614583 -0.003557 -0.002341 -0.002969 + 4 H -3.937233 -0.099296 1.034251 0.004135 0.001004 -0.001469 + 5 H -2.262979 -3.004614 1.463248 -0.000240 -0.002756 -0.001433 + 6 C 2.370129 -1.277835 0.120195 0.004235 -0.005717 0.024579 + 7 H 2.390658 -3.128255 1.089621 0.003885 -0.005061 0.021845 + 8 H 4.115623 -0.203742 0.298534 0.002375 0.000131 -0.001188 + 9 H 1.121176 -0.165441 -2.038623 -0.043152 0.056793 -0.010402 + 10 C 0.098261 2.757666 -0.210624 0.006836 -0.006777 -0.026427 + 11 H -1.554239 3.897190 0.055957 0.006229 -0.006226 0.008364 + 12 H 1.950387 3.645678 -0.339264 0.004837 -0.004221 -0.000122 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.17 | + ---------------------------------------- + | WALL | 0.00 | 0.24 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23225226723713 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 775.8 + Time prior to 1st pass: 775.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214532 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 3 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1144062 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2300151419 -2.76D+02 1.97D-04 3.20D-05 777.5 + d= 0,ls=0.0,diis 2 -156.2300220647 -6.92D-06 8.40D-05 2.06D-06 777.8 + d= 0,ls=0.0,diis 3 -156.2300210830 9.82D-07 5.19D-05 9.17D-06 778.2 + d= 0,ls=0.0,diis 4 -156.2300224472 -1.36D-06 7.19D-06 6.06D-08 778.5 + d= 0,ls=0.0,diis 5 -156.2300224545 -7.34D-09 2.43D-06 1.98D-08 778.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2300224571 -2.64D-09 7.84D-07 5.63D-10 779.1 + d= 0,ls=0.0,diis 7 -156.2300224572 -1.08D-10 4.05D-07 1.03D-10 779.4 + + + Total DFT energy = -156.230022457249 + One electron energy = -446.128284033100 + Coulomb energy = 194.214847790841 + Exchange-Corr. energy = -24.525773668411 + Nuclear repulsion energy = 120.209187453421 + + Numeric. integr. density = 31.999977479090 + + Total iterative time = 3.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009131D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.431085D-01 + MO Center= 1.1D-01, 9.0D-02, -4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452162 2 C s 45 0.186094 10 C s + 10 -0.173670 2 C s 6 0.167460 1 C s + 11 0.163802 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.033422D-01 + MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574561 1 C s 45 -0.201219 10 C s + 1 -0.188755 1 C s 2 0.178974 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.660641D-01 + MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412884 6 C s 45 -0.402260 10 C s + 13 -0.175587 2 C py 26 0.162189 6 C s + 25 -0.158226 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.313088D-01 + MO Center= 3.3D-01, 3.9D-01, 3.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458014 2 C s 45 -0.331180 10 C s + 30 -0.300822 6 C s 43 -0.184178 10 C py + 6 -0.162647 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.762069D-01 + MO Center= -2.1D-01, -2.3D-02, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187689 1 C px 15 0.170921 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.491654D-01 + MO Center= 5.4D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221330 1 C py 27 0.199387 6 C px + 30 0.187465 6 C s 42 -0.166141 10 C px + 8 0.156906 1 C py 12 -0.150132 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.314739D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.259018 1 C pz 9 0.205305 1 C pz + 28 0.179448 6 C py 19 -0.155136 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.841646D-01 + MO Center= -3.0D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.193919 1 C pz 23 0.175714 5 H s + 27 0.175543 6 C px 24 0.171943 5 H s + 28 -0.172232 6 C py 12 -0.161764 2 C px + 9 0.157703 1 C pz 43 -0.158277 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.760172D-01 + MO Center= 1.4D-01, 6.8D-02, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.227564 10 C px 28 -0.207416 6 C py + 4 0.192222 1 C py 46 0.170720 10 C px + 32 -0.154685 6 C py 8 0.152350 1 C py + 36 -0.151478 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.597223D-01 + MO Center= -4.1D-02, 2.6D-01, 5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.227655 2 C px 3 0.222368 1 C px + 42 0.203009 10 C px 7 0.177332 1 C px + 27 0.174005 6 C px 52 0.164657 12 H s + 46 0.160841 10 C px 51 0.150569 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.394895D-01 + MO Center= -3.4D-03, 1.3D-01, -6.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.255614 2 C py 43 -0.200284 10 C py + 17 0.190991 2 C py 39 -0.191844 9 H s + 44 0.172565 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.747529D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.420312 6 C pz 48 -0.398452 10 C pz + 29 0.327112 6 C pz 44 -0.309361 10 C pz + 18 0.211927 2 C pz 45 0.173014 10 C s + 39 0.169493 9 H s 14 0.154158 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.874817D-02 + MO Center= 4.5D-01, 1.6D-01, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.529249 10 C s 33 -0.523781 6 C pz + 18 0.494502 2 C pz 48 -0.431892 10 C pz + 30 0.315047 6 C s 29 -0.294337 6 C pz + 39 -0.288882 9 H s 14 0.285193 2 C pz + 44 -0.245477 10 C pz 50 -0.228648 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.610955D-02 + MO Center= 9.6D-02, 1.9D-01, -7.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.201989 9 H s 18 0.605131 2 C pz + 20 0.490249 3 H s 45 -0.433840 10 C s + 6 -0.331672 1 C s 15 -0.326603 2 C s + 48 0.288981 10 C pz 14 0.278921 2 C pz + 38 0.213583 9 H s 9 0.185367 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.281565D-01 + MO Center= -3.3D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.370087 1 C s 22 -0.850252 4 H s + 24 -0.854164 5 H s 37 -0.655331 8 H s + 52 -0.647800 12 H s 30 0.600055 6 C s + 45 0.542478 10 C s 47 0.533679 10 C py + 35 -0.486498 7 H s 50 -0.484096 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.605401D-01 + MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.077164 11 H s 46 0.854419 10 C px + 22 0.800812 4 H s 52 -0.789507 12 H s + 24 -0.729762 5 H s 7 0.697387 1 C px + 6 0.545742 1 C s 8 -0.465661 1 C py + 15 -0.400541 2 C s 37 -0.302108 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.642264D-01 + MO Center= -1.9D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916193 7 H s 8 0.904129 1 C py + 24 0.893018 5 H s 22 -0.844590 4 H s + 37 -0.756443 8 H s 32 0.680612 6 C py + 6 0.500894 1 C s 45 -0.360625 10 C s + 15 -0.356183 2 C s 50 0.327542 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.764647D-01 + MO Center= -3.2D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659881 1 C s 20 -1.148722 3 H s + 37 0.782829 8 H s 45 -0.765312 10 C s + 30 -0.719122 6 C s 52 0.722011 12 H s + 22 -0.657709 4 H s 24 -0.546980 5 H s + 31 -0.442465 6 C px 50 0.433567 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.988100D-01 + MO Center= 3.3D-01, 7.3D-01, 4.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.727032 10 C s 30 -1.051327 6 C s + 52 -1.019101 12 H s 50 -0.960172 11 H s + 35 0.726122 7 H s 37 0.685350 8 H s + 15 -0.623480 2 C s 20 -0.553943 3 H s + 9 -0.508589 1 C pz 17 -0.410851 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.055532D-01 + MO Center= -4.0D-01, -8.7D-01, -3.1D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.340250 6 C s 20 -1.207735 3 H s + 9 -1.109469 1 C pz 35 -0.834515 7 H s + 24 0.795730 5 H s 22 0.647622 4 H s + 37 -0.622212 8 H s 15 -0.547659 2 C s + 39 0.418922 9 H s 18 0.409869 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.394847D-01 + MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.512786 2 C s 6 -0.972529 1 C s + 35 0.871758 7 H s 47 0.853953 10 C py + 8 -0.798534 1 C py 45 -0.801888 10 C s + 30 -0.749064 6 C s 7 -0.650545 1 C px + 31 0.606927 6 C px 22 0.549455 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.439071D-01 + MO Center= 2.0D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174063 2 C s 46 1.027106 10 C px + 50 1.014467 11 H s 52 -1.006362 12 H s + 7 -0.852033 1 C px 24 0.780924 5 H s + 37 0.710035 8 H s 35 -0.703062 7 H s + 6 -0.664156 1 C s 32 -0.658114 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.437678D-01 + MO Center= 2.9D-01, 2.2D-01, 6.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.722787 2 C py 16 1.523818 2 C px + 47 1.474632 10 C py 32 -1.426792 6 C py + 45 -1.343447 10 C s 7 1.133262 1 C px + 15 1.098691 2 C s 37 1.016333 8 H s + 35 -0.992074 7 H s 6 0.932198 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.948870D-01 + MO Center= 8.4D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.408964 6 C s 16 2.246894 2 C px + 31 2.189779 6 C px 17 -1.747934 2 C py + 15 1.532199 2 C s 32 -0.982339 6 C py + 47 -0.851020 10 C py 8 0.825800 1 C py + 46 -0.798913 10 C px 52 0.742199 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.451533D-01 + MO Center= -4.5D-01, 7.6D-02, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624148 1 C py 46 -0.523525 10 C px + 4 -0.483273 1 C py 31 0.406639 6 C px + 42 0.400034 10 C px 27 -0.372268 6 C px + 23 0.370326 5 H s 9 -0.345136 1 C pz + 39 0.296309 9 H s 49 -0.270475 11 H s + + + center of mass + -------------- + x = 0.02004690 y = 0.01495860 z = 0.10927857 + + moments of inertia (a.u.) + ------------------ + 196.696309466288 -11.844816266302 -1.536411519070 + -11.844816266302 217.148240730757 33.473469580049 + -1.536411519070 33.473469580049 377.798689447908 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.330436 -0.058554 -0.058554 -0.213329 + 1 0 1 0 -0.116167 -0.197476 -0.197476 0.278786 + 1 0 0 1 -0.065136 -1.528475 -1.528475 2.991813 + + 2 2 0 0 -19.329002 -74.124461 -74.124461 128.919920 + 2 1 1 0 0.688830 -4.095530 -4.095530 8.879889 + 2 1 0 1 -0.410810 -0.407007 -0.407007 0.403204 + 2 0 2 0 -20.091771 -67.395317 -67.395317 114.698862 + 2 0 1 1 0.331920 10.308474 10.308474 -20.285027 + 2 0 0 2 -21.418614 -18.326896 -18.326896 15.235179 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429846 -1.317151 0.297951 -0.001974 0.002361 -0.004199 + 2 C 0.139275 0.010059 0.296946 -0.010395 0.019541 -0.012214 + 3 H -3.000978 -1.899943 -1.616875 -0.003253 -0.002358 -0.002778 + 4 H -3.918646 -0.077218 1.029229 -0.002190 0.000646 -0.002000 + 5 H -2.292495 -3.007626 1.465817 0.002926 0.002451 -0.001679 + 6 C 2.384713 -1.284786 0.400420 0.000977 0.003158 -0.027560 + 7 H 2.447556 -3.171320 1.138735 -0.002650 0.009449 0.006218 + 8 H 4.118099 -0.186269 0.243700 -0.001016 0.006117 -0.001695 + 9 H 0.700947 0.573359 -2.146659 0.025889 -0.063395 0.007673 + 10 C 0.130764 2.685552 -0.472691 -0.005475 0.011354 0.021012 + 11 H -1.544117 3.817782 0.030907 -0.004099 0.009455 0.018725 + 12 H 1.926865 3.667972 -0.288794 0.001260 0.001221 -0.001504 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.23002245724911 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 780.2 + Time prior to 1st pass: 780.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 171742 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.845D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 915817 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3260373033 -2.77D+02 2.29D-04 7.94D-05 780.9 + d= 0,ls=0.0,diis 2 -156.3260509602 -1.37D-05 9.91D-05 1.28D-05 781.2 + d= 0,ls=0.0,diis 3 -156.3260513703 -4.10D-07 4.73D-05 1.00D-05 781.5 + d= 0,ls=0.0,diis 4 -156.3260526170 -1.25D-06 1.06D-05 5.15D-07 781.8 + d= 0,ls=0.0,diis 5 -156.3260526813 -6.43D-08 2.46D-06 1.33D-08 782.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3260526833 -2.01D-09 5.25D-07 5.23D-10 782.4 + d= 0,ls=0.0,diis 7 -156.3260526834 -7.25D-11 2.60D-07 5.46D-11 782.7 + + + Total DFT energy = -156.326052683409 + One electron energy = -446.851227907235 + Coulomb energy = 194.677471815519 + Exchange-Corr. energy = -24.588746070996 + Nuclear repulsion energy = 120.436449479303 + + Numeric. integr. density = 32.000024091210 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009435D+01 + MO Center= 1.3D+00, -6.6D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985393 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.202341D-01 + MO Center= 8.5D-02, 9.7D-02, 1.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.366195 2 C s 45 0.257545 10 C s + 6 0.194422 1 C s 10 -0.163359 2 C s + 11 0.163026 2 C s 30 0.162678 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.953693D-01 + MO Center= -7.9D-01, -2.5D-01, 5.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557804 1 C s 45 -0.305879 10 C s + 1 -0.182459 1 C s 2 0.172509 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.738359D-01 + MO Center= 5.7D-01, 9.6D-02, 7.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423087 6 C s 45 -0.399103 10 C s + 26 0.170933 6 C s 25 -0.164238 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.173840D-01 + MO Center= 3.3D-01, 7.0D-02, 1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477817 2 C s 30 -0.283713 6 C s + 45 -0.243442 10 C s 6 -0.182230 1 C s + 43 -0.178560 10 C py 27 -0.170974 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.646612D-01 + MO Center= -4.9D-02, 3.1D-01, -7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.181959 10 C py 49 0.155914 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.455190D-01 + MO Center= 1.7D-01, -7.2D-02, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202909 1 C py 42 -0.193890 10 C px + 12 -0.191597 2 C px 27 0.176709 6 C px + 30 0.159393 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.327814D-01 + MO Center= -1.1D-01, -1.6D-01, 4.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.207005 6 C py 44 0.176416 10 C pz + 21 0.153484 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.928841D-01 + MO Center= -8.3D-01, -3.3D-01, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.316709 1 C pz 9 0.252340 1 C pz + 19 -0.211566 3 H s 20 -0.199895 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735938D-01 + MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.204673 1 C py 27 0.197633 6 C px + 3 0.189340 1 C px 21 -0.182678 4 H s + 22 -0.178439 4 H s 36 0.167895 8 H s + 8 -0.164333 1 C py 37 0.163073 8 H s + 42 -0.155668 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563711D-01 + MO Center= -7.6D-02, 6.2D-01, -2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.256326 10 C px 12 0.242647 2 C px + 46 -0.207432 10 C px 3 -0.198926 1 C px + 52 -0.198847 12 H s 51 -0.187684 12 H s + 27 -0.160176 6 C px 7 -0.156259 1 C px + 50 0.152278 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.239100D-01 + MO Center= 1.4D-01, 1.5D-01, 1.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299736 2 C py 17 0.218720 2 C py + 44 0.217908 10 C pz 43 -0.212090 10 C py + 48 0.179402 10 C pz 47 -0.160997 10 C py + 4 -0.156970 1 C py 35 0.153128 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.251412D-01 + MO Center= 6.1D-01, -2.1D-01, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.367960 6 C pz 29 0.334687 6 C pz + 18 0.330696 2 C pz 14 0.291733 2 C pz + 44 -0.174866 10 C pz 48 -0.174733 10 C pz + + Vector 17 Occ=0.000000D+00 E= 3.045743D-02 + MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.632160 2 C pz 33 -0.585720 6 C pz + 20 0.446804 3 H s 39 0.372722 9 H s + 14 0.367686 2 C pz 29 -0.296871 6 C pz + 6 -0.210782 1 C s 9 0.172692 1 C pz + 32 -0.163599 6 C py 52 -0.159409 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.078084D-01 + MO Center= -3.4D-01, 5.4D-01, -2.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.188743 10 C s 6 1.025717 1 C s + 39 -0.859270 9 H s 50 -0.705453 11 H s + 22 -0.698927 4 H s 20 -0.494433 3 H s + 30 0.467679 6 C s 37 -0.458974 8 H s + 52 -0.434265 12 H s 24 -0.421953 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.502302D-01 + MO Center= 2.5D-01, 2.0D-01, 8.0D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.945114 5 H s 52 0.879727 12 H s + 6 -0.752903 1 C s 39 -0.743588 9 H s + 37 0.670643 8 H s 46 -0.616763 10 C px + 30 -0.588057 6 C s 48 -0.500966 10 C pz + 31 -0.452260 6 C px 50 -0.451516 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.661606D-01 + MO Center= 3.0D-01, 1.1D-01, 6.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.018229 7 H s 50 0.857693 11 H s + 46 0.695446 10 C px 39 -0.646316 9 H s + 52 -0.633230 12 H s 32 0.626238 6 C py + 48 -0.542875 10 C pz 37 -0.525634 8 H s + 7 0.447581 1 C px 24 0.413263 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.713697D-01 + MO Center= -3.2D-01, -1.8D-01, 3.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.986564 4 H s 37 0.889772 8 H s + 8 -0.871336 1 C py 24 -0.804596 5 H s + 39 -0.730895 9 H s 45 0.680684 10 C s + 30 -0.553132 6 C s 47 -0.512773 10 C py + 20 -0.453888 3 H s 32 -0.387716 6 C py + + Vector 22 Occ=0.000000D+00 E= 1.792655D-01 + MO Center= -8.3D-01, -1.9D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.866174 1 C s 20 -1.084386 3 H s + 22 -0.979481 4 H s 45 -0.958468 10 C s + 30 -0.639040 6 C s 50 0.513000 11 H s + 52 0.501963 12 H s 37 0.482078 8 H s + 24 -0.472387 5 H s 35 0.470484 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.006804D-01 + MO Center= 6.7D-01, 6.6D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -1.428018 10 C s 30 1.307240 6 C s + 52 1.073422 12 H s 35 -0.914327 7 H s + 50 0.891365 11 H s 37 -0.741916 8 H s + 48 -0.611061 10 C pz 17 0.468454 2 C py + 15 0.393970 2 C s 39 -0.372940 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.091468D-01 + MO Center= -9.6D-01, -6.1D-01, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.307845 3 H s 9 1.201697 1 C pz + 24 -0.941289 5 H s 30 -0.696333 6 C s + 22 -0.610245 4 H s 39 -0.580984 9 H s + 15 0.516938 2 C s 50 0.461494 11 H s + 35 0.405744 7 H s 18 -0.395649 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.346432D-01 + MO Center= -4.6D-02, -4.6D-03, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.978168 7 H s 50 -0.917752 11 H s + 22 0.883393 4 H s 24 -0.819741 5 H s + 46 -0.819899 10 C px 8 -0.775404 1 C py + 52 0.716082 12 H s 32 0.599666 6 C py + 37 -0.595887 8 H s 45 -0.585279 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.565139D-01 + MO Center= -4.2D-01, 3.6D-02, 2.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.756033 2 C s 6 -1.180146 1 C s + 7 -1.086953 1 C px 47 0.976652 10 C py + 45 -0.921271 10 C s 16 -0.683254 2 C px + 30 -0.669363 6 C s 52 -0.526402 12 H s + 46 0.495758 10 C px 8 -0.437040 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.378955D-01 + MO Center= 3.5D-01, 4.5D-02, 3.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.811587 2 C py 47 1.310214 10 C py + 32 -1.301181 6 C py 45 -1.240376 10 C s + 16 1.193120 2 C px 37 1.199075 8 H s + 7 1.166871 1 C px 35 -1.028282 7 H s + 6 0.990179 1 C s 31 -0.572005 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.055190D-01 + MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.928110 6 C s 16 2.696753 2 C px + 31 2.365700 6 C px 15 2.284911 2 C s + 17 -1.327517 2 C py 32 -1.307450 6 C py + 8 0.866094 1 C py 46 -0.740350 10 C px + 6 0.563447 1 C s 52 0.551188 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.496290D-01 + MO Center= -5.3D-01, 2.6D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615188 1 C py 47 -0.558125 10 C py + 4 -0.489809 1 C py 46 -0.454537 10 C px + 42 0.393834 10 C px 23 0.351663 5 H s + 27 -0.335014 6 C px 51 0.335248 12 H s + 15 -0.321392 2 C s 9 -0.314899 1 C pz + + + center of mass + -------------- + x = 0.02896313 y = -0.00683460 z = 0.13575165 + + moments of inertia (a.u.) + ------------------ + 195.301742457926 -13.877472927313 -6.836792634359 + -13.877472927313 222.446345296551 42.965949181760 + -6.836792634359 42.965949181760 369.358180555537 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.205239 -0.055544 -0.055544 -0.094150 + 1 0 1 0 0.014113 -0.010819 -0.010819 0.035751 + 1 0 0 1 -0.132015 -1.819874 -1.819874 3.507732 + + 2 2 0 0 -19.108361 -73.705443 -73.705443 128.302525 + 2 1 1 0 0.337987 -4.804867 -4.804867 9.947721 + 2 1 0 1 -0.310282 -1.936121 -1.936121 3.561959 + 2 0 2 0 -19.325995 -65.313066 -65.313066 111.300138 + 2 0 1 1 0.134152 13.226538 13.226538 -26.318925 + 2 0 0 2 -21.202905 -20.126263 -20.126263 19.049620 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.423597 -1.318832 0.305647 -0.002344 0.002812 -0.006265 + 2 C 0.160519 -0.063129 0.438448 -0.002536 0.008157 -0.016503 + 3 H -2.971744 -1.799301 -1.656405 -0.006084 -0.002607 -0.003953 + 4 H -3.918418 -0.074558 1.031227 -0.002688 0.002112 -0.003105 + 5 H -2.349021 -3.058503 1.396094 0.005681 0.005223 -0.002023 + 6 C 2.379059 -1.254352 0.572495 0.002321 0.001727 -0.016618 + 7 H 2.507083 -3.201821 1.146687 -0.004089 0.006863 0.003444 + 8 H 4.099816 -0.165599 0.226928 0.000293 0.007025 -0.005317 + 9 H 0.380277 1.402936 -2.402007 0.017932 -0.057562 0.024261 + 10 C 0.172718 2.565897 -0.631998 -0.004823 0.012571 0.006405 + 11 H -1.480411 3.718844 -0.066677 -0.003853 0.009419 0.019528 + 12 H 1.906078 3.636257 -0.275667 0.000190 0.004261 0.000147 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32605268340868 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 783.4 + Time prior to 1st pass: 783.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 171594 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 762552 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3627278781 -2.76D+02 1.73D-04 6.63D-05 784.1 + d= 0,ls=0.0,diis 2 -156.3627419040 -1.40D-05 3.30D-05 8.01D-07 784.4 + d= 0,ls=0.0,diis 3 -156.3627419795 -7.55D-08 1.48D-05 8.98D-07 784.7 + d= 0,ls=0.0,diis 4 -156.3627420931 -1.14D-07 4.29D-06 4.84D-08 784.9 + d= 0,ls=0.0,diis 5 -156.3627420980 -4.96D-09 1.65D-06 1.13D-08 785.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3627420995 -1.51D-09 2.77D-07 1.12D-10 785.5 + d= 0,ls=0.0,diis 7 -156.3627420995 -1.88D-11 1.13D-07 1.13D-11 785.8 + + + Total DFT energy = -156.362742099550 + One electron energy = -445.838595777224 + Coulomb energy = 194.192248548065 + Exchange-Corr. energy = -24.596872188198 + Nuclear repulsion energy = 119.880477317808 + + Numeric. integr. density = 31.999984307517 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009932D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985156 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.081372D-01 + MO Center= 6.0D-02, 5.2D-02, 3.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339257 2 C s 45 0.252395 10 C s + 6 0.222389 1 C s 30 0.187268 6 C s + 11 0.168692 2 C s 10 -0.162002 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.912336D-01 + MO Center= -7.4D-01, -1.1D-01, 4.3D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535974 1 C s 45 -0.354554 10 C s + 1 -0.175795 1 C s 2 0.166477 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770157D-01 + MO Center= 4.9D-01, 1.4D-01, 2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412276 6 C s 45 -0.401662 10 C s + 26 0.168864 6 C s 25 -0.161229 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.170385D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476679 2 C s 30 -0.285719 6 C s + 45 -0.200773 10 C s 6 -0.185565 1 C s + 27 -0.183759 6 C px 43 -0.156271 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.525409D-01 + MO Center= 3.4D-01, -1.3D-01, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.248572 6 C py 34 -0.163060 7 H s + 3 -0.161131 1 C px 32 0.156108 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.438408D-01 + MO Center= 7.5D-02, -1.1D-02, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.203618 1 C py 27 0.197758 6 C px + 12 -0.160707 2 C px 42 -0.161418 10 C px + 43 -0.154658 10 C py 23 -0.153031 5 H s + 51 -0.150907 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.352085D-01 + MO Center= -4.4D-01, 3.8D-01, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.249009 10 C pz 38 -0.178266 9 H s + 48 0.177270 10 C pz 5 0.169178 1 C pz + 39 -0.159620 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.867656D-01 + MO Center= -9.3D-01, 1.8D-02, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310128 1 C pz 9 0.247724 1 C pz + 19 -0.208546 3 H s 20 -0.196310 3 H s + 44 -0.193066 10 C pz 48 -0.153545 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.719685D-01 + MO Center= -3.2D-01, -3.8D-01, 2.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221249 1 C py 27 -0.202649 6 C px + 3 -0.188552 1 C px 8 0.178551 1 C py + 23 -0.173801 5 H s 21 0.168357 4 H s + 22 0.165205 4 H s 24 -0.160585 5 H s + 36 -0.154419 8 H s 37 -0.152548 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.614202D-01 + MO Center= 8.2D-02, 7.3D-01, -8.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.276375 10 C px 12 -0.237831 2 C px + 46 0.228036 10 C px 51 0.184792 12 H s + 52 0.184540 12 H s 3 0.174466 1 C px + 27 0.163330 6 C px 50 -0.159615 11 H s + 49 -0.151469 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.305836D-01 + MO Center= 1.9D-01, -4.7D-02, 8.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.278759 2 C py 43 -0.236520 10 C py + 17 0.191886 2 C py 47 -0.182456 10 C py + 4 -0.171896 1 C py 28 -0.167915 6 C py + 35 0.163921 7 H s 3 -0.155916 1 C px + 44 0.156617 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.379455D-01 + MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366505 6 C pz 29 0.338830 6 C pz + 18 0.316163 2 C pz 14 0.298889 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.281750D-02 + MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606445 6 C pz 18 0.583061 2 C pz + 20 0.398515 3 H s 14 0.358651 2 C pz + 39 0.346901 9 H s 29 -0.316967 6 C pz + 17 0.177964 2 C py 32 -0.168760 6 C py + 6 -0.158847 1 C s 9 0.152036 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.171283D-01 + MO Center= -3.3D-01, 2.6D-01, -9.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.249600 1 C s 45 1.172585 10 C s + 22 -0.723743 4 H s 50 -0.653880 11 H s + 52 -0.627634 12 H s 39 -0.621770 9 H s + 24 -0.618448 5 H s 30 0.604776 6 C s + 20 -0.581965 3 H s 37 -0.568020 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584902D-01 + MO Center= 1.4D-02, 5.1D-01, -2.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.924796 12 H s 46 -0.811696 10 C px + 37 0.700111 8 H s 50 -0.701458 11 H s + 24 0.679219 5 H s 22 -0.665553 4 H s + 39 -0.589490 9 H s 30 -0.511322 6 C s + 7 -0.494208 1 C px 8 0.467620 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.689198D-01 + MO Center= 3.5D-01, -6.3D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.148116 7 H s 32 0.773222 6 C py + 24 0.743240 5 H s 37 -0.730156 8 H s + 8 0.659916 1 C py 50 0.458897 11 H s + 22 -0.406343 4 H s 52 -0.357151 12 H s + 6 0.355043 1 C s 46 0.327404 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.798626D-01 + MO Center= -2.5D-03, -1.8D-01, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.067993 6 C s 37 -0.853413 8 H s + 20 0.807754 3 H s 6 -0.702309 1 C s + 39 0.703084 9 H s 24 0.695096 5 H s + 50 -0.630214 11 H s 8 0.561651 1 C py + 35 -0.555409 7 H s 22 -0.501695 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.835708D-01 + MO Center= -7.5D-01, 3.5D-01, -3.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.708361 1 C s 45 -1.610443 10 C s + 39 1.056178 9 H s 22 -0.884246 4 H s + 20 -0.743261 3 H s 24 -0.676636 5 H s + 52 0.677764 12 H s 50 0.526785 11 H s + 48 0.398793 10 C pz 7 -0.275425 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.028774D-01 + MO Center= -5.3D-02, -2.2D-01, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.344610 6 C s 35 -0.868175 7 H s + 20 -0.837250 3 H s 9 -0.824915 1 C pz + 45 -0.796041 10 C s 22 0.718528 4 H s + 37 -0.672035 8 H s 52 0.611213 12 H s + 50 0.564536 11 H s 48 -0.491181 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.082110D-01 + MO Center= -7.3D-01, 5.7D-01, -3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.028790 11 H s 20 0.992454 3 H s + 39 -0.997207 9 H s 48 -0.875258 10 C pz + 9 0.852168 1 C pz 22 -0.633026 4 H s + 45 -0.561658 10 C s 52 0.521122 12 H s + 24 -0.456869 5 H s 47 -0.432943 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.327160D-01 + MO Center= 4.6D-02, 5.1D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.952536 5 H s 52 -0.942721 12 H s + 35 -0.847206 7 H s 46 0.847898 10 C px + 8 0.796904 1 C py 22 -0.779498 4 H s + 50 0.750782 11 H s 15 -0.646382 2 C s + 37 0.640093 8 H s 45 0.584876 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.567969D-01 + MO Center= -3.5D-01, 8.4D-02, -5.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.805356 2 C s 6 -1.126398 1 C s + 7 -1.055930 1 C px 45 -1.020799 10 C s + 47 0.998595 10 C py 30 -0.738579 6 C s + 16 -0.637825 2 C px 52 -0.458479 12 H s + 46 0.452763 10 C px 8 -0.447077 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.436712D-01 + MO Center= 2.8D-01, 3.3D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.855575 2 C py 32 -1.301065 6 C py + 47 1.266190 10 C py 16 1.234967 2 C px + 7 1.224349 1 C px 37 1.180969 8 H s + 45 -1.173309 10 C s 35 -1.039813 7 H s + 6 1.025204 1 C s 31 -0.588548 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.187495D-01 + MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.933552 6 C s 16 2.724630 2 C px + 31 2.441712 6 C px 15 2.282361 2 C s + 17 -1.360001 2 C py 32 -1.321714 6 C py + 8 0.906873 1 C py 46 -0.767361 10 C px + 52 0.584195 12 H s 6 0.555441 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.526246D-01 + MO Center= -4.5D-01, 1.6D-01, -3.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.580134 1 C py 46 -0.492688 10 C px + 4 -0.465983 1 C py 47 -0.405514 10 C py + 42 0.401702 10 C px 27 -0.379925 6 C px + 23 0.370485 5 H s 51 0.335395 12 H s + 7 -0.291589 1 C px 31 0.292486 6 C px + + + center of mass + -------------- + x = 0.01656589 y = 0.00837881 z = 0.10293263 + + moments of inertia (a.u.) + ------------------ + 200.913198147122 -13.775881671712 -9.393542173538 + -13.775881671712 225.389191130512 49.590689593748 + -9.393542173538 49.590689593748 369.885942866455 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.173916 0.222673 0.222673 -0.619263 + 1 0 1 0 0.038834 -0.356505 -0.356505 0.751844 + 1 0 0 1 -0.166212 -1.268437 -1.268437 2.370662 + + 2 2 0 0 -19.039098 -73.336350 -73.336350 127.633602 + 2 1 1 0 0.240562 -4.736793 -4.736793 9.714148 + 2 1 0 1 -0.180188 -2.656779 -2.656779 5.133370 + 2 0 2 0 -19.178759 -66.146751 -66.146751 113.114742 + 2 0 1 1 -0.261163 15.335871 15.335871 -30.932906 + 2 0 0 2 -20.890769 -21.305709 -21.305709 21.720649 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.416601 -1.330998 0.305942 -0.001830 0.001508 -0.002690 + 2 C 0.159923 -0.058561 0.355505 -0.000765 0.002387 0.002581 + 3 H -3.044916 -1.637602 -1.664973 -0.004081 -0.001227 -0.003340 + 4 H -3.872186 -0.146173 1.195159 -0.002476 0.001829 -0.002383 + 5 H -2.327436 -3.164668 1.242191 0.002877 0.002315 -0.001529 + 6 C 2.372979 -1.225146 0.637637 0.000979 0.002032 -0.004514 + 7 H 2.511951 -3.201923 1.148360 -0.002293 0.001487 -0.000183 + 8 H 4.101332 -0.165932 0.254569 0.000180 0.005573 -0.005679 + 9 H -0.060283 2.042041 -2.722175 0.005913 -0.021071 0.009079 + 10 C 0.144546 2.566329 -0.731063 0.000456 0.001361 0.003379 + 11 H -1.417250 3.729245 -0.025244 0.000728 0.001391 0.005223 + 12 H 1.924444 3.587115 -0.465353 0.000311 0.002414 0.000057 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36274209954968 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 786.5 + Time prior to 1st pass: 786.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.792D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712115456 -2.76D+02 7.42D-05 1.34D-05 787.2 + d= 0,ls=0.0,diis 2 -156.3712147603 -3.21D-06 1.73D-05 2.85D-07 787.5 + d= 0,ls=0.0,diis 3 -156.3712147769 -1.65D-08 8.74D-06 3.16D-07 787.8 + d= 0,ls=0.0,diis 4 -156.3712148170 -4.01D-08 1.90D-06 1.12D-08 788.1 + d= 0,ls=0.0,diis 5 -156.3712148183 -1.30D-09 5.51D-07 1.76D-09 788.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3712148185 -2.32D-10 9.64D-08 1.93D-11 788.6 + d= 0,ls=0.0,diis 7 -156.3712148185 -3.01D-12 6.14D-08 2.68D-12 788.9 + + + Total DFT energy = -156.371214818507 + One electron energy = -444.920983447101 + Coulomb energy = 193.727518871902 + Exchange-Corr. energy = -24.589623389308 + Nuclear repulsion energy = 119.411873146001 + + Numeric. integr. density = 31.999982127822 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010123D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985101 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.041609D-01 + MO Center= 4.9D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333343 2 C s 45 0.244210 10 C s + 6 0.233592 1 C s 30 0.197007 6 C s + 11 0.171118 2 C s 10 -0.162043 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.900622D-01 + MO Center= -6.7D-01, 6.3D-02, -7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507879 1 C s 45 -0.405807 10 C s + 1 -0.166533 1 C s 2 0.157640 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784117D-01 + MO Center= 4.3D-01, 3.6D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414022 6 C s 45 -0.361663 10 C s + 6 -0.210969 1 C s 26 0.171154 6 C s + 25 -0.162622 6 C s 12 0.157163 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.188374D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468718 2 C s 30 -0.284201 6 C s + 45 -0.190851 10 C s 6 -0.185458 1 C s + 27 -0.184089 6 C px 43 -0.154293 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520562D-01 + MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.249811 6 C py 3 -0.173418 1 C px + 34 -0.160685 7 H s 32 0.159747 6 C py + 13 0.152359 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.432205D-01 + MO Center= 7.8D-02, -6.4D-02, 7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217004 1 C py 27 0.205096 6 C px + 12 -0.176604 2 C px 42 -0.170365 10 C px + 8 0.156372 1 C py 23 -0.155224 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.314238D-01 + MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.243647 10 C pz 5 0.217518 1 C pz + 48 0.178608 10 C pz 9 0.159586 1 C pz + 38 -0.157883 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.845085D-01 + MO Center= -8.9D-01, 3.1D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.283938 1 C pz 44 -0.241074 10 C pz + 9 0.227261 1 C pz 48 -0.192561 10 C pz + 19 -0.183029 3 H s 20 -0.168987 3 H s + 38 0.165123 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702746D-01 + MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230050 1 C py 23 -0.192083 5 H s + 8 0.185037 1 C py 24 -0.180765 5 H s + 42 0.173907 10 C px 27 -0.172125 6 C px + 3 -0.158568 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.638093D-01 + MO Center= 8.4D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.259502 10 C px 12 0.240815 2 C px + 46 -0.216505 10 C px 3 -0.182489 1 C px + 27 -0.182184 6 C px 51 -0.162567 12 H s + 52 -0.157885 12 H s 16 0.151345 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334957D-01 + MO Center= 2.1D-01, -9.3D-02, 7.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259537 2 C py 43 -0.242221 10 C py + 47 -0.187757 10 C py 3 -0.182685 1 C px + 17 0.178125 2 C py 4 -0.167149 1 C py + 28 -0.162726 6 C py 35 0.158180 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.409699D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.364829 6 C pz 29 0.336769 6 C pz + 18 0.303119 2 C pz 14 0.294747 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.516057D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611686 6 C pz 18 0.581066 2 C pz + 14 0.356830 2 C pz 20 0.331736 3 H s + 29 -0.325105 6 C pz 39 0.309289 9 H s + 22 -0.205135 4 H s 17 0.195814 2 C py + 50 -0.187428 11 H s 32 -0.184960 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.185809D-01 + MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.255005 1 C s 45 1.197883 10 C s + 52 -0.676294 12 H s 22 -0.668721 4 H s + 24 -0.661623 5 H s 30 0.651170 6 C s + 50 -0.632827 11 H s 20 -0.613135 3 H s + 39 -0.603433 9 H s 37 -0.558821 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.576947D-01 + MO Center= -1.6D-01, 4.1D-01, -8.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.869904 12 H s 46 0.825536 10 C px + 22 0.690880 4 H s 24 -0.687888 5 H s + 50 0.690795 11 H s 39 0.622386 9 H s + 37 -0.613540 8 H s 20 0.536474 3 H s + 8 -0.519051 1 C py 7 0.496363 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.671756D-01 + MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.061733 7 H s 37 -0.852588 8 H s + 32 0.748991 6 C py 24 0.676227 5 H s + 8 0.639941 1 C py 6 0.478245 1 C s + 45 -0.458598 10 C s 22 -0.424538 4 H s + 50 0.393555 11 H s 52 -0.387743 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.834327D-01 + MO Center= -7.7D-01, 2.1D-01, -2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.735121 1 C s 45 -1.560717 10 C s + 24 -0.888229 5 H s 20 -0.832460 3 H s + 39 0.827751 9 H s 50 0.727119 11 H s + 22 -0.682684 4 H s 52 0.672362 12 H s + 47 -0.289043 10 C py 37 0.252427 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.877808D-01 + MO Center= 2.9D-01, -2.1D-02, -1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.280907 6 C s 39 0.836291 9 H s + 37 -0.825212 8 H s 45 -0.800875 10 C s + 35 -0.772201 7 H s 48 0.580917 10 C pz + 52 0.581936 12 H s 22 -0.572197 4 H s + 20 0.563205 3 H s 24 0.512463 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.002587D-01 + MO Center= -3.5D-01, -2.3D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.212258 6 C s 9 -0.919709 1 C pz + 20 -0.899699 3 H s 22 0.877318 4 H s + 35 -0.767905 7 H s 37 -0.601516 8 H s + 45 -0.600562 10 C s 50 0.569420 11 H s + 48 -0.525362 10 C pz 52 0.476192 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.056106D-01 + MO Center= -7.9D-01, 7.6D-01, -3.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.122087 11 H s 39 1.058997 9 H s + 48 0.961032 10 C pz 20 -0.885528 3 H s + 22 0.781803 4 H s 9 -0.754463 1 C pz + 47 0.418500 10 C py 45 0.323974 10 C s + 30 -0.307786 6 C s 52 -0.299244 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.344013D-01 + MO Center= 1.6D-01, 4.3D-02, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046375 12 H s 24 1.007907 5 H s + 46 0.868219 10 C px 35 -0.761459 7 H s + 8 0.750107 1 C py 37 0.711610 8 H s + 22 -0.626061 4 H s 50 0.565959 11 H s + 32 -0.508886 6 C py 45 0.511058 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.514993D-01 + MO Center= -3.4D-01, 1.1D-01, -7.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.823761 2 C s 6 -1.113261 1 C s + 45 -1.030602 10 C s 7 -0.995195 1 C px + 47 0.995076 10 C py 30 -0.732059 6 C s + 16 -0.631832 2 C px 8 -0.515999 1 C py + 46 0.343404 10 C px 52 -0.310178 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.446346D-01 + MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.905199 2 C py 32 -1.280647 6 C py + 7 1.269834 1 C px 47 1.244321 10 C py + 16 1.223666 2 C px 37 1.145223 8 H s + 45 -1.143359 10 C s 6 1.075246 1 C s + 35 -1.075254 7 H s 31 -0.655034 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.303414D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.891308 6 C s 16 2.686013 2 C px + 31 2.479254 6 C px 15 2.300075 2 C s + 17 -1.382386 2 C py 32 -1.313851 6 C py + 8 0.916437 1 C py 46 -0.792033 10 C px + 52 0.627359 12 H s 18 0.618881 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.506911D-01 + MO Center= -4.6D-01, 2.1D-01, -9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614680 1 C py 46 -0.571189 10 C px + 4 -0.483604 1 C py 42 0.441198 10 C px + 23 0.372153 5 H s 51 0.348609 12 H s + 27 -0.340569 6 C px 47 -0.334850 10 C py + 43 0.271778 10 C py 15 -0.260921 2 C s + + + center of mass + -------------- + x = 0.01716122 y = 0.01147601 z = 0.04480603 + + moments of inertia (a.u.) + ------------------ + 207.676659383198 -12.960579569401 -11.226193702666 + -12.960579569401 225.232924519032 54.077498833125 + -11.226193702666 54.077498833125 372.092605028907 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172261 0.247317 0.247317 -0.666894 + 1 0 1 0 0.061320 -0.448825 -0.448825 0.958969 + 1 0 0 1 -0.114204 -0.439289 -0.439289 0.764374 + + 2 2 0 0 -19.015382 -72.614562 -72.614562 126.213743 + 2 1 1 0 0.183310 -4.474752 -4.474752 9.132813 + 2 1 0 1 -0.018999 -3.249959 -3.249959 6.480919 + 2 0 2 0 -19.124053 -67.707330 -67.707330 116.290607 + 2 0 1 1 -0.459141 16.768995 16.768995 -33.997131 + 2 0 0 2 -20.777274 -21.952084 -21.952084 23.126894 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.386022 -1.361728 0.280093 -0.001247 0.000630 -0.000708 + 2 C 0.176181 -0.067602 0.196666 -0.000105 0.000867 0.003408 + 3 H -3.168575 -1.522806 -1.644544 -0.001816 -0.000442 -0.001676 + 4 H -3.751121 -0.254977 1.387166 -0.001698 0.001048 -0.000864 + 5 H -2.237109 -3.261672 1.077154 0.000902 0.000428 -0.000841 + 6 C 2.371783 -1.221294 0.641922 0.000874 0.000884 -0.000553 + 7 H 2.474986 -3.188773 1.211786 -0.001068 -0.000262 -0.000837 + 8 H 4.137497 -0.204341 0.354599 0.000287 0.003181 -0.003151 + 9 H -0.442693 2.420111 -2.816926 0.001248 -0.007502 0.001824 + 10 C 0.112575 2.596349 -0.826127 0.001066 -0.000558 0.002112 + 11 H -1.284971 3.768508 0.156754 0.000697 0.000224 0.000789 + 12 H 1.957988 3.528565 -0.716938 0.000861 0.001502 0.000498 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37121481850662 + neb: sum0,sum0_old= 6.2672879355121225E-002 7.8913590382603496E-002 1 T 0.10000000000000002 + + neb: Path Energy # 3 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37125568650652 + neb: 3 -156.36293241231374 + neb: 4 -156.32775852207504 + neb: 5 -156.23225226723713 + neb: 6 -156.23002245724911 + neb: 7 -156.32605268340868 + neb: 8 -156.36274209954968 + neb: 9 -156.37121481850662 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37125568650652 +C -1.297081 -0.658282 0.143481 +C -0.006120 0.134780 0.083340 +H -1.453379 -1.194247 -0.806604 +H -2.153970 -0.002456 0.313152 +H -1.257474 -1.421374 0.932711 +C 1.230125 -0.708674 -0.106705 +H 1.297456 -1.512761 0.635928 +H 2.148135 -0.113938 -0.067083 +H 1.137006 -1.157915 -1.103573 +C 0.059106 1.464232 0.018239 +H -0.826597 2.088501 0.059495 +H 1.021730 1.950191 -0.124989 + 12 + energy= -156.36293241231374 +C -1.294967 -0.676908 0.160767 +C -0.018034 0.144055 0.164576 +H -1.472271 -1.110778 -0.840813 +H -2.148304 -0.048745 0.415348 +H -1.229630 -1.526854 0.853463 +C 1.219075 -0.675765 -0.068295 +H 1.257653 -1.586070 0.541130 +H 2.148011 -0.114313 0.066344 +H 1.069542 -0.876998 -1.132400 +C 0.058084 1.465043 0.016088 +H -0.818113 2.099717 0.024727 +H 1.035937 1.912141 -0.167511 + 12 + energy= -156.32775852207504 +C -1.290390 -0.685389 0.160055 +C -0.024270 0.156381 0.204803 +H -1.525546 -1.034265 -0.864897 +H -2.117708 -0.072852 0.509562 +H -1.196078 -1.590343 0.775973 +C 1.222658 -0.647765 -0.031353 +H 1.243185 -1.615553 0.508243 +H 2.155325 -0.109023 0.162225 +H 0.891641 -0.475659 -1.089012 +C 0.052356 1.468618 -0.020598 +H -0.819549 2.097256 0.024341 +H 1.038315 1.910130 -0.185303 + 12 + energy= -156.23225226723713 +C -1.290375 -0.689234 0.156564 +C 0.011294 0.114174 0.144339 +H -1.581673 -1.016855 -0.854400 +H -2.083493 -0.052545 0.547302 +H -1.197517 -1.589973 0.774317 +C 1.254218 -0.676201 0.063604 +H 1.265081 -1.655401 0.576602 +H 2.177893 -0.107816 0.157978 +H 0.593301 -0.087547 -1.078793 +C 0.051998 1.459294 -0.111457 +H -0.822467 2.062303 0.029611 +H 1.032100 1.929209 -0.179531 + 12 + energy= -156.23002245724911 +C -1.285819 -0.697006 0.157669 +C 0.073701 0.005323 0.157137 +H -1.588048 -1.005406 -0.855613 +H -2.073657 -0.040862 0.544644 +H -1.213136 -1.591567 0.775677 +C 1.261935 -0.679879 0.211893 +H 1.295190 -1.678190 0.602592 +H 2.179203 -0.098569 0.128960 +H 0.370925 0.303409 -1.135963 +C 0.069197 1.421132 -0.250137 +H -0.817111 2.020283 0.016355 +H 1.019653 1.941006 -0.152823 + 12 + energy= -156.32605268340868 +C -1.282512 -0.697896 0.161741 +C 0.084943 -0.033406 0.232016 +H -1.572579 -0.952148 -0.876532 +H -2.073536 -0.039455 0.545702 +H -1.243048 -1.618490 0.738781 +C 1.258943 -0.663774 0.302951 +H 1.326691 -1.694330 0.606800 +H 2.169528 -0.087631 0.120085 +H 0.201234 0.742402 -1.271087 +C 0.091398 1.357813 -0.334439 +H -0.783399 1.967927 -0.035284 +H 1.008652 1.924224 -0.145876 + 12 + energy= -156.36274209954968 +C -1.278810 -0.704334 0.161898 +C 0.084628 -0.030989 0.188125 +H -1.611300 -0.866581 -0.881065 +H -2.049072 -0.077352 0.632451 +H -1.231626 -1.674669 0.657339 +C 1.255726 -0.648319 0.337423 +H 1.329267 -1.694384 0.607686 +H 2.170331 -0.087807 0.134712 +H -0.031900 1.080601 -1.440512 +C 0.076491 1.358042 -0.386862 +H -0.749976 1.973431 -0.013358 +H 1.018372 1.898219 -0.246254 + 12 + energy= -156.37121481850662 +C -1.262628 -0.720595 0.148219 +C 0.093231 -0.035774 0.104071 +H -1.676737 -0.805834 -0.870255 +H -1.985007 -0.134928 0.734056 +H -1.183827 -1.726002 0.570005 +C 1.255093 -0.646281 0.339690 +H 1.309706 -1.687425 0.641249 +H 2.189468 -0.108132 0.187646 +H -0.234263 1.280667 -1.490652 +C 0.059572 1.373928 -0.437167 +H -0.679977 1.994208 0.082951 +H 1.036122 1.867235 -0.379387 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 0.11678584088871098 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -156.323537 -156.232252 -156.373243 -156.230022 1.16786 0.00695 0.00169 0.05026 11670.4 + + + neb: iteration # 4 4 + neb: using fixed point + neb: ||,= 6.0731575637622950E-002 0.13714796656146752 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 789.6 + Time prior to 1st pass: 789.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.763D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3711634311 -2.76D+02 1.04D-04 2.74D-05 790.4 + d= 0,ls=0.0,diis 2 -156.3711690494 -5.62D-06 4.05D-05 2.44D-06 790.7 + d= 0,ls=0.0,diis 3 -156.3711691203 -7.09D-08 2.04D-05 2.12D-06 791.0 + d= 0,ls=0.0,diis 4 -156.3711693832 -2.63D-07 3.86D-06 5.59D-08 791.3 + d= 0,ls=0.0,diis 5 -156.3711693901 -6.88D-09 9.74D-07 4.52D-09 791.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3711693907 -6.02D-10 2.00D-07 8.75D-11 791.8 + d= 0,ls=0.0,diis 7 -156.3711693907 -1.14D-11 1.13D-07 8.69D-12 792.1 + + + Total DFT energy = -156.371169390737 + One electron energy = -445.239822645246 + Coulomb energy = 193.890212614870 + Exchange-Corr. energy = -24.596310576997 + Nuclear repulsion energy = 119.574751216636 + + Numeric. integr. density = 31.999982466326 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010074D+01 + MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985096 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.049855D-01 + MO Center= 2.4D-02, 5.0D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332981 2 C s 30 0.243925 6 C s + 6 0.234406 1 C s 45 0.195960 10 C s + 11 0.171138 2 C s 10 -0.162112 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.905105D-01 + MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506432 1 C s 30 -0.408106 6 C s + 1 -0.166029 1 C s 2 0.157105 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.788002D-01 + MO Center= 2.3D-01, 3.7D-01, -5.9D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414435 10 C s 30 -0.359052 6 C s + 6 -0.212555 1 C s 13 0.196556 2 C py + 41 0.171504 10 C s 40 -0.162975 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.189581D-01 + MO Center= 2.0D-02, 4.5D-01, 1.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468918 2 C s 45 -0.283557 10 C s + 43 -0.209138 10 C py 30 -0.190642 6 C s + 6 -0.186789 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.524980D-01 + MO Center= 1.8D-02, 4.8D-01, 3.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271569 10 C px 12 0.205424 2 C px + 28 0.183681 6 C py 46 0.175549 10 C px + 49 -0.159803 11 H s 4 -0.155619 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.437186D-01 + MO Center= -3.9D-02, 1.3D-01, 5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227067 2 C py 43 -0.210670 10 C py + 27 0.206674 6 C px 3 -0.184018 1 C px + 21 0.155705 4 H s 17 0.152491 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.319731D-01 + MO Center= 5.0D-02, -7.6D-01, -5.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.259986 6 C pz 5 0.236627 1 C pz + 33 0.190408 6 C pz 9 0.173332 1 C pz + 14 0.158243 2 C pz 38 -0.157704 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.847042D-01 + MO Center= -1.8D-01, -9.4D-01, -8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292345 1 C pz 29 -0.262605 6 C pz + 9 0.234042 1 C pz 33 -0.210544 6 C pz + 19 -0.183843 3 H s 20 -0.169413 3 H s + 38 0.165381 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703603D-01 + MO Center= -4.6D-01, -1.6D-02, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.264008 1 C py 8 0.208685 1 C py + 42 0.197642 10 C px 21 0.190747 4 H s + 22 0.179013 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641524D-01 + MO Center= 5.2D-01, -2.2D-01, 2.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.274539 6 C py 13 0.261408 2 C py + 43 -0.236652 10 C py 32 -0.221805 6 C py + 17 0.164655 2 C py 36 -0.161304 8 H s + 37 -0.156098 8 H s 4 -0.154356 1 C py + + Vector 15 Occ=2.000000D+00 E=-3.335941D-01 + MO Center= 7.9D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294528 2 C px 3 -0.240390 1 C px + 27 -0.232113 6 C px 16 0.203347 2 C px + 7 -0.193789 1 C px 31 -0.183619 6 C px + 42 -0.179755 10 C px 50 0.157193 11 H s + 46 -0.153005 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.409367D-01 + MO Center= 2.5D-02, 6.4D-01, 3.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375861 10 C pz 44 0.347993 10 C pz + 18 0.313105 2 C pz 14 0.309029 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.541906D-02 + MO Center= 1.4D-03, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635027 10 C pz 18 0.615594 2 C pz + 14 0.373506 2 C pz 44 -0.339249 10 C pz + 20 0.334652 3 H s 39 0.310880 9 H s + 24 -0.204179 5 H s 35 -0.188501 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.187861D-01 + MO Center= 1.5D-02, -3.5D-01, 6.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.255408 1 C s 30 1.198967 6 C s + 37 -0.676079 8 H s 24 -0.671047 5 H s + 22 -0.660643 4 H s 45 0.650959 10 C s + 35 -0.634396 7 H s 20 -0.613846 3 H s + 39 -0.603872 9 H s 52 -0.558850 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.579967D-01 + MO Center= 2.6D-01, -3.4D-01, 4.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.869901 8 H s 8 -0.726005 1 C py + 32 -0.722390 6 C py 35 -0.699879 7 H s + 22 0.689384 4 H s 24 -0.690675 5 H s + 39 -0.616608 9 H s 52 0.617422 12 H s + 20 -0.537565 3 H s 45 -0.456459 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.677916D-01 + MO Center= -2.9D-01, 7.1D-01, 7.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.068742 11 H s 52 -0.855996 12 H s + 46 0.825365 10 C px 22 0.685183 4 H s + 7 0.638107 1 C px 31 0.480017 6 C px + 6 0.460611 1 C s 30 -0.448843 6 C s + 24 -0.428490 5 H s 37 -0.396095 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.840297D-01 + MO Center= -2.4D-01, -7.9D-01, -7.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754147 1 C s 30 -1.548035 6 C s + 22 -0.899379 4 H s 20 -0.859437 3 H s + 39 0.797426 9 H s 35 0.753826 7 H s + 24 -0.663518 5 H s 37 0.652910 8 H s + 7 -0.326438 1 C px 16 0.297064 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.881603D-01 + MO Center= 1.6D-01, 1.6D-01, -2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.247189 10 C s 39 0.874527 9 H s + 30 -0.846010 6 C s 52 -0.795460 12 H s + 50 -0.764673 11 H s 33 0.675015 6 C pz + 24 -0.624063 5 H s 37 0.594813 8 H s + 9 0.573669 1 C pz 20 0.560436 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.010389D-01 + MO Center= -3.9D-01, -7.6D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.253746 10 C s 9 -0.924712 1 C pz + 20 -0.886686 3 H s 24 0.859183 5 H s + 50 -0.782905 11 H s 52 -0.630988 12 H s + 30 -0.610332 6 C s 35 0.555989 7 H s + 33 -0.534962 6 C pz 37 0.490866 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.062025D-01 + MO Center= 2.7D-01, -1.1D+00, -9.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.117370 7 H s 39 1.073597 9 H s + 33 1.046372 6 C pz 20 -0.887744 3 H s + 9 -0.789896 1 C pz 24 0.781811 5 H s + 30 0.316896 6 C s 37 -0.302055 8 H s + 45 -0.295599 10 C s 29 0.269255 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.351779D-01 + MO Center= 1.0D-01, 1.5D-01, 1.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.055319 8 H s 22 1.007359 4 H s + 32 0.927888 6 C py 8 -0.800040 1 C py + 50 -0.758809 11 H s 52 0.723007 12 H s + 24 -0.630323 5 H s 46 -0.633138 10 C px + 35 0.577433 7 H s 30 0.502533 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.528212D-01 + MO Center= -8.5D-02, -3.4D-01, 2.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.846250 2 C s 6 -1.134848 1 C s + 31 1.049325 6 C px 30 -1.042050 6 C s + 7 -0.976002 1 C px 45 -0.727630 10 C s + 17 -0.701296 2 C py 8 -0.563439 1 C py + 47 0.376442 10 C py 52 0.297529 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.454155D-01 + MO Center= 8.1D-02, 2.2D-01, 7.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.329093 2 C px 46 -1.472870 10 C px + 30 -1.146456 6 C s 52 1.145896 12 H s + 6 1.090251 1 C s 50 -1.076405 11 H s + 32 -0.983551 6 C py 31 0.951370 6 C px + 8 0.943292 1 C py 7 0.925120 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.305302D-01 + MO Center= 4.7D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.091868 2 C py 45 -2.903678 10 C s + 47 2.844091 10 C py 15 2.303153 2 C s + 7 0.880351 1 C px 31 -0.861949 6 C px + 37 0.628078 8 H s 22 0.603063 4 H s + 6 0.501661 1 C s 50 -0.414900 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.510493D-01 + MO Center= -6.1D-02, -5.0D-01, 2.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.581490 6 C px 8 0.511447 1 C py + 27 -0.464821 6 C px 7 -0.450674 1 C px + 3 0.397202 1 C px 21 -0.372275 4 H s + 43 0.363296 10 C py 36 -0.349803 8 H s + 4 -0.328568 1 C py 32 0.313973 6 C py + + + center of mass + -------------- + x = -0.00895947 y = 0.04792479 z = 0.05141974 + + moments of inertia (a.u.) + ------------------ + 200.728060862422 -3.950499915860 18.663111151286 + -3.950499915860 213.874850120384 -0.061062538375 + 18.663111151286 -0.061062538375 388.057035143752 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023312 0.155766 0.155766 -0.334844 + 1 0 1 0 -0.201928 -0.135732 -0.135732 0.069535 + 1 0 0 1 -0.075320 -0.682927 -0.682927 1.290534 + + 2 2 0 0 -18.865168 -75.214233 -75.214233 131.563298 + 2 1 1 0 0.054805 -1.201163 -1.201163 2.457131 + 2 1 0 1 -0.163263 5.851873 5.851873 -11.867009 + 2 0 2 0 -19.197581 -69.995982 -69.995982 120.794383 + 2 0 1 1 -0.159834 0.016835 0.016835 -0.193504 + 2 0 0 2 -20.861566 -16.673451 -16.673451 12.485337 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451304 -1.244225 0.271859 0.000408 -0.001287 -0.000424 + 2 C -0.012149 0.255078 0.159783 -0.000040 0.000391 0.003241 + 3 H -2.747725 -2.251934 -1.525241 -0.000636 -0.001239 -0.000857 + 4 H -4.070650 -0.006954 0.597051 0.001706 0.000214 -0.000867 + 5 H -2.374952 -2.689548 1.758563 0.000312 -0.001656 -0.000952 + 6 C 2.324564 -1.338309 -0.200402 -0.000572 0.001254 0.001299 + 7 H 2.450063 -2.861090 1.196931 0.000503 0.000874 0.000273 + 8 H 4.059028 -0.215626 -0.121244 0.000639 -0.000207 0.000567 + 9 H 2.147134 -2.175180 -2.085516 -0.005715 0.005769 0.001181 + 10 C 0.111201 2.767014 0.034521 0.000962 -0.000155 -0.000447 + 11 H -1.561677 3.947510 0.111983 -0.000076 -0.001350 -0.000797 + 12 H 1.930062 3.685011 -0.236564 0.002508 -0.002608 -0.002218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37116939073667 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 792.8 + Time prior to 1st pass: 792.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3625231001 -2.76D+02 1.45D-04 4.73D-05 793.4 + d= 0,ls=0.0,diis 2 -156.3625333452 -1.02D-05 2.98D-05 6.87D-07 793.7 + d= 0,ls=0.0,diis 3 -156.3625333898 -4.46D-08 1.40D-05 8.38D-07 793.9 + d= 0,ls=0.0,diis 4 -156.3625334955 -1.06D-07 3.62D-06 3.56D-08 794.2 + d= 0,ls=0.0,diis 5 -156.3625334991 -3.63D-09 1.38D-06 8.29D-09 794.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3625335002 -1.11D-09 2.14D-07 5.91D-11 794.8 + d= 0,ls=0.0,diis 7 -156.3625335002 -9.95D-12 7.37D-08 4.31D-12 795.1 + + + Total DFT energy = -156.362533500223 + One electron energy = -446.092251329043 + Coulomb energy = 194.321562483937 + Exchange-Corr. energy = -24.601913592500 + Nuclear repulsion energy = 120.010068937383 + + Numeric. integr. density = 31.999983679001 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009882D+01 + MO Center= 5.8D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985163 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.088475D-01 + MO Center= 5.6D-02, 4.6D-02, 4.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339254 2 C s 30 0.252007 6 C s + 6 0.222919 1 C s 45 0.186390 10 C s + 11 0.168711 2 C s 10 -0.162096 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916054D-01 + MO Center= -4.9D-01, -5.5D-01, 7.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535068 1 C s 30 -0.356420 6 C s + 1 -0.175452 1 C s 2 0.166098 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.772753D-01 + MO Center= 3.6D-01, 3.7D-01, -2.1D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412713 10 C s 30 0.399906 6 C s + 13 -0.194132 2 C py 41 -0.169137 10 C s + 40 0.161520 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.171377D-01 + MO Center= 4.0D-02, 4.2D-01, 3.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476903 2 C s 45 -0.285194 10 C s + 43 -0.203276 10 C py 30 -0.200774 6 C s + 6 -0.186767 1 C s 27 -0.150460 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528857D-01 + MO Center= 3.4D-02, 3.9D-01, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.258032 10 C px 12 0.193412 2 C px + 28 0.185340 6 C py 46 0.166811 10 C px + 49 -0.161834 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.442226D-01 + MO Center= -2.6D-03, 1.1D-01, 8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.214744 2 C py 27 0.209675 6 C px + 43 -0.201677 10 C py 3 -0.174605 1 C px + 21 0.153534 4 H s 36 0.150671 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.356141D-01 + MO Center= 1.0D-01, -5.9D-01, -6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.260923 6 C pz 5 0.203131 1 C pz + 33 0.186496 6 C pz 38 -0.178200 9 H s + 39 -0.159420 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.870391D-01 + MO Center= -4.5D-01, -8.2D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306650 1 C pz 9 0.245040 1 C pz + 29 -0.222454 6 C pz 19 -0.208591 3 H s + 20 -0.196027 3 H s 33 -0.178923 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.719519D-01 + MO Center= -5.2D-01, -1.1D-02, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.278485 1 C py 8 0.219526 1 C py + 42 0.200926 10 C px 21 0.172250 4 H s + 23 -0.169961 5 H s 24 -0.166595 5 H s + 22 0.158826 4 H s 51 0.154885 12 H s + 52 0.152740 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.615562D-01 + MO Center= 6.5D-01, -2.9D-01, 7.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.269141 6 C py 13 -0.237550 2 C py + 32 0.216709 6 C py 43 0.210122 10 C py + 36 0.184733 8 H s 37 0.184172 8 H s + 35 -0.159017 7 H s 34 -0.150756 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.307114D-01 + MO Center= 3.6D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.292771 2 C px 3 -0.227255 1 C px + 27 -0.222037 6 C px 16 0.205434 2 C px + 7 -0.186877 1 C px 31 -0.175088 6 C px + 42 -0.169731 10 C px 50 0.163133 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.378393D-01 + MO Center= 2.9D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371526 10 C pz 44 0.345128 10 C pz + 18 0.318193 2 C pz 14 0.307912 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.305113D-02 + MO Center= -3.1D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.620372 10 C pz 18 0.616362 2 C pz + 20 0.401312 3 H s 14 0.371401 2 C pz + 39 0.348928 9 H s 44 -0.328408 10 C pz + 6 -0.157951 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172718D-01 + MO Center= 4.4D-02, -4.2D-01, 1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248501 1 C s 30 1.174362 6 C s + 24 -0.726266 5 H s 35 -0.655862 7 H s + 37 -0.626645 8 H s 39 -0.623717 9 H s + 22 -0.616483 4 H s 45 0.603808 10 C s + 20 -0.581159 3 H s 52 -0.567429 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.587187D-01 + MO Center= 4.4D-01, -2.3D-01, 9.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.927609 8 H s 35 -0.713351 7 H s + 32 -0.700053 6 C py 52 0.702110 12 H s + 8 -0.695484 1 C py 22 0.682322 4 H s + 24 -0.661556 5 H s 39 -0.582295 9 H s + 45 -0.510377 10 C s 31 -0.485891 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694239D-01 + MO Center= -4.0D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.151907 11 H s 46 0.796579 10 C px + 22 0.751949 4 H s 52 -0.732659 12 H s + 7 0.679801 1 C px 35 0.453401 7 H s + 31 0.416239 6 C px 24 -0.411922 5 H s + 16 0.362492 2 C px 37 -0.356954 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.799687D-01 + MO Center= -1.7D-01, 3.9D-02, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.056303 10 C s 52 -0.843011 12 H s + 20 0.831823 3 H s 6 -0.732993 1 C s + 22 0.700791 4 H s 39 0.697515 9 H s + 35 -0.641226 7 H s 33 0.613722 6 C pz + 9 0.596152 1 C pz 50 -0.555363 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.839970D-01 + MO Center= -5.1D-02, -8.7D-01, -1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.700289 1 C s 30 -1.625762 6 C s + 39 1.066465 9 H s 24 -0.902914 5 H s + 20 -0.729816 3 H s 37 0.682663 8 H s + 22 -0.659020 4 H s 35 0.521115 7 H s + 33 0.375746 6 C pz 16 0.315082 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.035908D-01 + MO Center= -1.6D-01, 1.5D-01, 8.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.369333 10 C s 50 -0.882576 11 H s + 30 -0.818003 6 C s 9 -0.813547 1 C pz + 20 -0.795807 3 H s 52 -0.689347 12 H s + 24 0.685500 5 H s 37 0.638874 8 H s + 35 0.592432 7 H s 33 -0.548304 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.084110D-01 + MO Center= 6.1D-02, -9.7D-01, -1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.029211 3 H s 35 0.995766 7 H s + 39 -0.989731 9 H s 33 -0.939761 6 C pz + 9 0.874056 1 C pz 24 -0.652424 5 H s + 30 -0.535086 6 C s 37 0.506300 8 H s + 22 -0.477847 4 H s 15 0.332749 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.334241D-01 + MO Center= 3.1D-02, 7.9D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.954166 4 H s 32 0.948894 6 C py + 37 -0.949618 8 H s 50 -0.845559 11 H s + 24 -0.785119 5 H s 8 -0.766257 1 C py + 35 0.763801 7 H s 46 -0.651061 10 C px + 52 0.651936 12 H s 15 -0.608267 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.577580D-01 + MO Center= -1.2D-01, -3.3D-01, 1.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.829804 2 C s 6 -1.145481 1 C s + 31 1.097744 6 C px 30 -1.027957 6 C s + 7 -0.939190 1 C px 45 -0.741305 10 C s + 17 -0.683393 2 C py 8 -0.665689 1 C py + 37 -0.442593 8 H s 47 0.398710 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.443998D-01 + MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.289197 2 C px 46 -1.454592 10 C px + 30 -1.176112 6 C s 52 1.181086 12 H s + 6 1.038490 1 C s 50 -1.041906 11 H s + 31 0.999152 6 C px 32 -0.946347 6 C py + 8 0.940559 1 C py 7 0.855450 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.188047D-01 + MO Center= 4.6D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079185 2 C py 45 -2.944544 10 C s + 47 2.765402 10 C py 15 2.285214 2 C s + 7 0.888716 1 C px 31 -0.811034 6 C px + 37 0.585684 8 H s 6 0.560478 1 C s + 22 0.533647 4 H s 32 -0.389912 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.528894D-01 + MO Center= -1.0D-01, -4.6D-01, 6.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.600315 6 C px 8 0.585247 1 C py + 27 -0.455074 6 C px 43 0.384282 10 C py + 7 -0.368500 1 C px 21 -0.370307 4 H s + 3 0.359535 1 C px 4 -0.352638 1 C py + 36 -0.336679 8 H s 23 0.288931 5 H s + + + center of mass + -------------- + x = -0.02063559 y = 0.06261728 z = 0.10354424 + + moments of inertia (a.u.) + ------------------ + 198.974190542361 -8.437150395761 17.046640031297 + -8.437150395761 211.649735743763 3.044758939119 + 17.046640031297 3.044758939119 383.691861128022 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.036381 0.347618 0.347618 -0.731617 + 1 0 1 0 -0.203877 -0.398327 -0.398327 0.592778 + 1 0 0 1 -0.130461 -1.404803 -1.404803 2.679145 + + 2 2 0 0 -18.876828 -74.374963 -74.374963 129.873098 + 2 1 1 0 0.144903 -2.650686 -2.650686 5.446274 + 2 1 0 1 -0.086153 5.383962 5.383962 -10.854077 + 2 0 2 0 -19.392023 -69.343922 -69.343922 119.295821 + 2 0 1 1 -0.370739 0.964626 0.964626 -2.299992 + 2 0 0 2 -20.848971 -16.788392 -16.788392 12.727813 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.447362 -1.278507 0.305128 0.001041 -0.002582 -0.002106 + 2 C -0.034808 0.273430 0.313427 0.001013 -0.001020 0.002503 + 3 H -2.785009 -2.092475 -1.589206 -0.002416 -0.003218 -0.002472 + 4 H -4.059669 -0.093799 0.792171 0.004264 0.000824 -0.001405 + 5 H -2.322053 -2.888338 1.608944 0.000790 -0.003124 -0.001891 + 6 C 2.303404 -1.274740 -0.126607 0.000356 0.000517 0.003390 + 7 H 2.375163 -3.000469 1.017396 0.001167 0.000777 0.005295 + 8 H 4.059263 -0.215144 0.131452 0.001470 -0.001161 0.000230 + 9 H 2.014728 -1.637111 -2.140598 -0.015724 0.017952 0.004132 + 10 C 0.108291 2.769157 0.029609 0.002404 -0.001473 -0.004085 + 11 H -1.546755 3.968893 0.045729 0.000692 -0.003194 0.000447 + 12 H 1.955565 3.615176 -0.316080 0.004942 -0.004298 -0.004039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36253350022304 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 795.8 + Time prior to 1st pass: 795.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3264216435 -2.77D+02 2.26D-04 7.88D-05 796.3 + d= 0,ls=0.0,diis 2 -156.3264354045 -1.38D-05 9.51D-05 1.09D-05 796.6 + d= 0,ls=0.0,diis 3 -156.3264356074 -2.03D-07 4.68D-05 9.78D-06 796.9 + d= 0,ls=0.0,diis 4 -156.3264368298 -1.22D-06 1.02D-05 4.75D-07 797.2 + d= 0,ls=0.0,diis 5 -156.3264368890 -5.92D-08 2.34D-06 1.17D-08 797.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3264368908 -1.78D-09 5.13D-07 5.14D-10 797.8 + d= 0,ls=0.0,diis 7 -156.3264368909 -7.20D-11 2.59D-07 5.13D-11 798.1 + + + Total DFT energy = -156.326436890868 + One electron energy = -446.928913983512 + Coulomb energy = 194.717881237381 + Exchange-Corr. energy = -24.590086824498 + Nuclear repulsion energy = 120.474682679762 + + Numeric. integr. density = 32.000024071371 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009414D+01 + MO Center= 5.1D-02, 1.5D+00, -2.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985392 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.202660D-01 + MO Center= 1.1D-01, 4.5D-02, 2.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.366002 2 C s 30 0.256987 6 C s + 6 0.194821 1 C s 10 -0.163399 2 C s + 11 0.163101 2 C s 45 0.163011 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.953824D-01 + MO Center= -6.4D-01, -5.1D-01, 9.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557611 1 C s 30 -0.305795 6 C s + 1 -0.182372 1 C s 2 0.172414 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.738132D-01 + MO Center= 3.6D-01, 4.6D-01, 1.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422776 10 C s 30 0.400269 6 C s + 13 -0.197252 2 C py 41 -0.170697 10 C s + 40 0.164046 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.173109D-01 + MO Center= 2.0D-01, 2.8D-01, 6.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478478 2 C s 45 -0.283942 10 C s + 30 -0.242489 6 C s 43 -0.186328 10 C py + 6 -0.182987 1 C s 27 -0.164290 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.645118D-01 + MO Center= 2.4D-01, -1.9D-01, 7.8D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.178862 10 C px 29 0.173150 6 C pz + 28 -0.160801 6 C py 34 0.156032 7 H s + 12 -0.152882 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.454690D-01 + MO Center= -8.0D-03, 2.3D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.222075 10 C py 13 0.218500 2 C py + 27 0.188598 6 C px 3 -0.184221 1 C px + 45 -0.158776 10 C s 17 0.156162 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.330110D-01 + MO Center= -2.1D-01, 1.4D-02, 1.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206366 10 C px 5 0.174449 1 C pz + 29 0.172142 6 C pz 23 0.152473 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.929146D-01 + MO Center= -7.1D-01, -5.5D-01, -9.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.296763 1 C pz 9 0.236936 1 C pz + 19 -0.211110 3 H s 20 -0.199348 3 H s + 29 -0.160855 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735265D-01 + MO Center= -3.6D-01, 6.2D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.262912 1 C py 42 0.223611 10 C px + 8 0.206852 1 C py 23 -0.184045 5 H s + 24 -0.179890 5 H s 51 0.167876 12 H s + 52 0.163058 12 H s 46 0.162126 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.562680D-01 + MO Center= 4.8D-01, -3.6D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216889 6 C py 3 0.210718 1 C px + 13 -0.203281 2 C py 37 0.199594 8 H s + 36 0.188442 8 H s 32 0.173740 6 C py + 43 0.165497 10 C py 7 0.159657 1 C px + 27 0.157595 6 C px 35 -0.152874 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.239628D-01 + MO Center= 1.8D-01, 6.4D-02, 3.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.272095 2 C px 16 0.205155 2 C px + 27 -0.191223 6 C px 3 -0.177076 1 C px + 28 0.177878 6 C py 29 0.158792 6 C pz + 50 0.153679 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.253869D-01 + MO Center= 1.1D-01, 6.6D-01, -3.9D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375739 10 C pz 44 0.343382 10 C pz + 18 0.316673 2 C pz 14 0.285176 2 C pz + 33 -0.168360 6 C pz 29 -0.166192 6 C pz + + Vector 17 Occ=0.000000D+00 E= 3.030579D-02 + MO Center= -7.7D-02, 5.4D-01, 1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.654408 2 C pz 48 -0.595774 10 C pz + 20 0.448016 3 H s 14 0.375158 2 C pz + 39 0.376986 9 H s 44 -0.308907 10 C pz + 6 -0.211699 1 C s 9 0.161866 1 C pz + 37 -0.159138 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.080277D-01 + MO Center= 3.0D-01, -6.0D-01, -1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.188325 6 C s 6 1.026327 1 C s + 39 -0.852367 9 H s 35 -0.707666 7 H s + 24 -0.702149 5 H s 20 -0.490399 3 H s + 45 0.469052 10 C s 52 -0.461297 12 H s + 37 -0.437823 8 H s 22 -0.425225 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.504157D-01 + MO Center= 3.0D-01, 1.1D-01, 2.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.938992 4 H s 37 0.884070 8 H s + 6 -0.753689 1 C s 39 -0.735741 9 H s + 52 0.672929 12 H s 45 -0.583700 10 C s + 32 -0.514069 6 C py 31 -0.482429 6 C px + 35 -0.469956 7 H s 33 -0.456294 6 C pz + + Vector 20 Occ=0.000000D+00 E= 1.663390D-01 + MO Center= 2.3D-01, 2.1D-01, 3.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.018854 11 H s 35 0.855783 7 H s + 39 -0.674380 9 H s 33 -0.648929 6 C pz + 46 0.638536 10 C px 37 -0.624582 8 H s + 52 -0.509114 12 H s 32 0.504358 6 C py + 7 0.463876 1 C px 22 0.410096 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.713803D-01 + MO Center= -3.5D-01, -1.3D-01, 3.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.968176 5 H s 52 0.904171 12 H s + 22 -0.821105 4 H s 39 -0.717231 9 H s + 30 0.671775 6 C s 7 -0.620144 1 C px + 45 -0.557118 10 C s 8 0.511562 1 C py + 46 -0.502363 10 C px 9 -0.464804 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.793248D-01 + MO Center= -5.9D-01, -6.3D-01, -6.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.862373 1 C s 20 -1.081794 3 H s + 24 -0.989001 5 H s 30 -0.977065 6 C s + 45 -0.629038 10 C s 35 0.511968 7 H s + 37 0.510079 8 H s 50 0.475325 11 H s + 52 0.465097 12 H s 22 -0.456541 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.008503D-01 + MO Center= 9.0D-01, 2.7D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.430478 6 C s 45 -1.288390 10 C s + 37 -1.080306 8 H s 50 0.908467 11 H s + 35 -0.898972 7 H s 52 0.732300 12 H s + 33 0.679272 6 C pz 15 -0.417020 2 C s + 17 0.402703 2 C py 39 0.394588 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092151D-01 + MO Center= -1.0D+00, -5.1D-01, -1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.312349 3 H s 9 1.161795 1 C pz + 22 -0.934993 4 H s 45 -0.735267 10 C s + 24 -0.625434 5 H s 39 -0.566056 9 H s + 15 0.496823 2 C s 35 0.435964 7 H s + 50 0.428814 11 H s 33 -0.395301 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.349021D-01 + MO Center= -6.8D-02, 3.7D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.976514 11 H s 32 0.960979 6 C py + 35 0.921277 7 H s 24 -0.879864 5 H s + 22 0.832476 4 H s 8 -0.738182 1 C py + 37 -0.727735 8 H s 46 -0.689884 10 C px + 52 0.605800 12 H s 30 0.572466 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.569892D-01 + MO Center= -2.1D-01, -3.5D-01, 8.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.774925 2 C s 6 -1.186227 1 C s + 31 1.102530 6 C px 30 -0.930980 6 C s + 7 -0.924893 1 C px 8 -0.726142 1 C py + 17 -0.683837 2 C py 45 -0.682737 10 C s + 37 -0.511541 8 H s 47 0.410032 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.381514D-01 + MO Center= 2.0D-01, 2.9D-01, 6.1D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.213477 2 C px 46 -1.441876 10 C px + 30 -1.239930 6 C s 52 1.198922 12 H s + 31 1.051317 6 C px 50 -1.030286 11 H s + 6 0.994416 1 C s 8 0.910008 1 C py + 32 -0.894805 6 C py 7 0.783692 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.053379D-01 + MO Center= 4.7D-02, 1.1D+00, 9.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.991951 2 C py 45 -2.933330 10 C s + 47 2.653832 10 C py 15 2.287861 2 C s + 7 0.851992 1 C px 31 -0.735925 6 C px + 6 0.565656 1 C s 37 0.550765 8 H s + 48 -0.511562 10 C pz 22 0.435671 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.498799D-01 + MO Center= -5.8D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.697189 6 C px 8 0.591880 1 C py + 27 -0.446463 6 C px 7 -0.421803 1 C px + 3 0.415745 1 C px 21 -0.350799 4 H s + 43 0.344685 10 C py 36 -0.335658 8 H s + 15 0.326127 2 C s 4 -0.312687 1 C py + + + center of mass + -------------- + x = -0.02823898 y = 0.08891117 z = 0.12167706 + + moments of inertia (a.u.) + ------------------ + 196.573760278943 -11.620658614473 13.751055767272 + -11.620658614473 209.975177600204 8.146468618671 + 13.751055767272 8.146468618671 379.849179211369 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.077865 0.516558 0.516558 -1.110982 + 1 0 1 0 -0.208741 -0.939913 -0.939913 1.671085 + 1 0 0 1 -0.100985 -1.682563 -1.682563 3.264141 + + 2 2 0 0 -18.980632 -73.692845 -73.692845 128.405058 + 2 1 1 0 0.327489 -3.801156 -3.801156 7.929802 + 2 1 0 1 0.164881 4.355041 4.355041 -8.545202 + 2 0 2 0 -19.708767 -68.608452 -68.608452 117.508137 + 2 0 1 1 -0.656284 2.454466 2.454466 -5.565215 + 2 0 0 2 -20.950597 -16.778332 -16.778332 12.606067 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.439198 -1.293679 0.304194 0.002121 -0.004539 -0.005116 + 2 C -0.045924 0.295721 0.387674 0.007103 -0.009204 -0.013107 + 3 H -2.886414 -1.950982 -1.632077 -0.004834 -0.004616 -0.003735 + 4 H -4.001515 -0.136235 0.967176 0.007779 0.001802 -0.001541 + 5 H -2.260874 -3.003840 1.467155 0.000961 -0.003930 -0.002127 + 6 C 2.310245 -1.222943 -0.057045 0.006500 -0.008308 0.009426 + 7 H 2.350087 -3.055257 0.958071 0.003656 -0.004041 0.021612 + 8 H 4.073726 -0.205110 0.305760 0.003581 -0.001875 0.000893 + 9 H 1.673075 -0.879583 -2.057445 -0.041709 0.048659 0.007887 + 10 C 0.097022 2.775310 -0.041538 0.004609 -0.002852 -0.015907 + 11 H -1.550786 3.962173 0.043921 0.003651 -0.006603 0.005183 + 12 H 1.958850 3.613460 -0.348123 0.006580 -0.004494 -0.003468 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32643689086768 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 798.8 + Time prior to 1st pass: 798.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2323215302 -2.76D+02 1.13D-04 1.36D-05 799.4 + d= 0,ls=0.0,diis 2 -156.2323245338 -3.00D-06 3.25D-05 9.15D-07 799.8 + d= 0,ls=0.0,diis 3 -156.2323244960 3.78D-08 1.82D-05 1.35D-06 800.1 + d= 0,ls=0.0,diis 4 -156.2323246626 -1.67D-07 5.38D-06 6.29D-08 800.4 + d= 0,ls=0.0,diis 5 -156.2323246705 -7.85D-09 1.93D-06 7.26D-09 800.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2323246715 -1.06D-09 4.67D-07 5.65D-10 800.9 + d= 0,ls=0.0,diis 7 -156.2323246716 -8.08D-11 1.49D-07 1.15D-11 801.2 + + + Total DFT energy = -156.232324671598 + One electron energy = -446.204779328245 + Coulomb energy = 194.255792138129 + Exchange-Corr. energy = -24.527064320470 + Nuclear repulsion energy = 120.243726838989 + + Numeric. integr. density = 31.999985246142 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009087D+01 + MO Center= 5.1D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985553 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.425427D-01 + MO Center= 1.3D-01, 5.2D-02, -3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449407 2 C s 30 0.188754 6 C s + 10 -0.173343 2 C s 6 0.167716 1 C s + 11 0.163661 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.031453D-01 + MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574485 1 C s 30 -0.203771 6 C s + 1 -0.188624 1 C s 2 0.178804 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.663309D-01 + MO Center= 4.3D-01, 4.2D-01, 5.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413345 10 C s 30 0.403129 6 C s + 13 -0.201181 2 C py 41 -0.162393 10 C s + 40 0.158374 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307625D-01 + MO Center= 4.8D-01, 1.1D-01, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459256 2 C s 30 -0.329028 6 C s + 45 -0.299514 10 C s 6 -0.163741 1 C s + 27 -0.159573 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.759851D-01 + MO Center= -1.2D-01, -1.5D-01, 1.3D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177841 2 C px 42 0.171304 10 C px + 15 -0.168525 2 C s 3 -0.151295 1 C px + 28 0.151432 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.491022D-01 + MO Center= -5.2D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.208025 2 C py 43 -0.201899 10 C py + 27 0.192126 6 C px 45 -0.187203 10 C s + 4 0.178937 1 C py 17 0.168639 2 C py + 3 -0.157936 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.313362D-01 + MO Center= -6.2D-01, -2.1D-01, 3.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279418 1 C pz 9 0.220300 1 C pz + 19 -0.154558 3 H s 42 0.154791 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.845952D-01 + MO Center= -5.4D-01, 6.5D-05, 5.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233194 10 C py 13 0.221987 2 C py + 4 -0.199507 1 C py 21 -0.174453 4 H s + 22 -0.170350 4 H s 8 -0.157768 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.759335D-01 + MO Center= 7.5D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245440 10 C px 4 0.189240 1 C py + 46 0.178980 10 C px 28 -0.176223 6 C py + 51 0.153747 12 H s 8 0.150719 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.593479D-01 + MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.216827 1 C px 7 0.169993 1 C px + 37 0.169202 8 H s 28 0.161903 6 C py + 13 -0.158417 2 C py 12 -0.156306 2 C px + 36 0.154552 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.385216D-01 + MO Center= 1.2D-01, -6.5D-02, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.235515 2 C px 39 -0.191951 9 H s + 27 -0.178043 6 C px 14 0.175918 2 C pz + 16 0.175627 2 C px 28 0.157897 6 C py + 18 0.152559 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.766290D-01 + MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.427559 10 C pz 33 -0.388050 6 C pz + 44 0.340088 10 C pz 29 -0.290640 6 C pz + 18 0.196469 2 C pz 30 0.174439 6 C s + 39 0.174316 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.088475D-02 + MO Center= 2.9D-01, 3.3D-01, -9.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.565720 2 C pz 48 -0.543265 10 C pz + 30 0.486797 6 C s 33 -0.394195 6 C pz + 14 0.317829 2 C pz 45 0.302083 10 C s + 44 -0.299847 10 C pz 20 0.256473 3 H s + 29 -0.225029 6 C pz 35 -0.216518 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.644172D-02 + MO Center= 3.8D-01, -2.2D-01, -7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.221765 9 H s 18 0.532384 2 C pz + 30 -0.507348 6 C s 20 0.461904 3 H s + 33 0.352791 6 C pz 6 -0.335034 1 C s + 15 -0.311144 2 C s 14 0.243088 2 C pz + 38 0.224793 9 H s 35 0.204812 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.284581D-01 + MO Center= -3.2D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.372132 1 C s 22 -0.851253 4 H s + 24 -0.849206 5 H s 52 -0.658828 12 H s + 37 -0.652430 8 H s 45 0.601983 10 C s + 30 0.535452 6 C s 47 0.502568 10 C py + 50 -0.486707 11 H s 35 -0.475605 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.603965D-01 + MO Center= 1.7D-01, -7.3D-01, 3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.091875 7 H s 32 0.822656 6 C py + 37 -0.790179 8 H s 24 0.781236 5 H s + 8 0.776309 1 C py 22 -0.706983 4 H s + 6 0.546545 1 C s 15 -0.397208 2 C s + 33 -0.372709 6 C pz 52 -0.314520 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.644299D-01 + MO Center= -6.9D-01, 2.5D-01, 2.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.917879 4 H s 50 0.902398 11 H s + 24 -0.848134 5 H s 7 0.804496 1 C px + 52 -0.766175 12 H s 46 0.712763 10 C px + 8 -0.472957 1 C py 6 0.457053 1 C s + 16 0.365085 2 C px 30 -0.366845 6 C s + + Vector 22 Occ=0.000000D+00 E= 1.765230D-01 + MO Center= -2.8D-01, -2.4D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.661138 1 C s 20 -1.150387 3 H s + 30 -0.777869 6 C s 52 0.769125 12 H s + 37 0.723661 8 H s 45 -0.712586 10 C s + 24 -0.673249 5 H s 22 -0.530763 4 H s + 35 0.440649 7 H s 31 -0.396433 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.984768D-01 + MO Center= 7.4D-01, -8.1D-02, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.715165 6 C s 45 -1.024004 10 C s + 37 -1.014223 8 H s 35 -0.951665 7 H s + 50 0.717260 11 H s 52 0.667705 12 H s + 15 -0.649029 2 C s 20 -0.583205 3 H s + 9 -0.502928 1 C pz 33 0.386159 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.058410D-01 + MO Center= -9.3D-01, 1.3D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.358020 10 C s 20 -1.194419 3 H s + 9 -1.088922 1 C pz 50 -0.847562 11 H s + 22 0.785945 4 H s 24 0.652319 5 H s + 52 -0.640385 12 H s 15 -0.514267 2 C s + 18 0.443717 2 C pz 39 0.402993 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.400732D-01 + MO Center= -3.1D-01, 1.2D-02, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.466353 2 C s 7 -0.977732 1 C px + 6 -0.943590 1 C s 50 0.904331 11 H s + 30 -0.799482 6 C s 45 -0.743756 10 C s + 31 0.738496 6 C px 46 0.671472 10 C px + 24 0.574509 5 H s 32 -0.514048 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.434982D-01 + MO Center= 2.0D-01, -9.1D-02, 2.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.280729 2 C s 37 -0.997635 8 H s + 35 0.992588 7 H s 8 -0.926605 1 C py + 32 0.797782 6 C py 22 0.787475 4 H s + 6 -0.721133 1 C s 52 0.688618 12 H s + 50 -0.668413 11 H s 31 0.600873 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.434503D-01 + MO Center= 3.1D-01, 1.8D-01, 6.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.299172 2 C px 30 -1.343471 6 C s + 46 -1.339756 10 C px 32 -1.185192 6 C py + 15 1.067438 2 C s 31 1.039767 6 C px + 52 1.028015 12 H s 50 -0.997922 11 H s + 6 0.936411 1 C s 7 0.846507 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.952606D-01 + MO Center= 1.4D-01, 9.3D-01, -2.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.827898 2 C py 45 -2.447806 10 C s + 47 2.356148 10 C py 15 1.590412 2 C s + 31 -1.137281 6 C px 37 0.734384 8 H s + 7 0.708196 1 C px 30 0.663379 6 C s + 52 -0.481368 12 H s 48 -0.471547 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.450537D-01 + MO Center= -1.6D-01, -4.2D-01, 2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.500284 1 C py 7 0.491655 1 C px + 31 -0.457811 6 C px 47 0.435697 10 C py + 3 -0.431603 1 C px 43 -0.409188 10 C py + 27 0.392589 6 C px 21 0.367240 4 H s + 32 -0.328539 6 C py 39 0.299892 9 H s + + + center of mass + -------------- + x = -0.01084403 y = 0.06758790 z = 0.10259557 + + moments of inertia (a.u.) + ------------------ + 196.430392036397 -10.615736268515 7.182818045684 + -10.615736268515 212.529197646260 18.701517006053 + 7.182818045684 18.701517006053 381.909329348641 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.255491 0.314539 0.314539 -0.884570 + 1 0 1 0 -0.234260 -0.824007 -0.824007 1.413754 + 1 0 0 1 -0.044537 -1.445691 -1.445691 2.846845 + + 2 2 0 0 -19.286657 -74.201528 -74.201528 129.116398 + 2 1 1 0 0.744981 -3.628165 -3.628165 8.001311 + 2 1 0 1 0.193123 2.349557 2.349557 -4.505990 + 2 0 2 0 -20.406588 -68.659780 -68.659780 116.912972 + 2 0 1 1 -0.688113 5.612127 5.612127 -11.912366 + 2 0 0 2 -21.115934 -16.901839 -16.901839 12.687744 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.438807 -1.301519 0.297419 0.001620 -0.003880 -0.003419 + 2 C 0.020547 0.216803 0.275929 0.012796 -0.020842 -0.007045 + 3 H -2.987926 -1.919807 -1.613451 -0.003546 -0.002298 -0.002904 + 4 H -3.938154 -0.098825 1.034807 0.004183 0.000958 -0.001516 + 5 H -2.264032 -3.003813 1.464052 -0.000253 -0.002659 -0.001509 + 6 C 2.369319 -1.275971 0.120591 0.004253 -0.005922 0.025044 + 7 H 2.391248 -3.128428 1.082946 0.003906 -0.004784 0.021539 + 8 H 4.115014 -0.203116 0.297229 0.002199 -0.000004 -0.001327 + 9 H 1.122218 -0.159919 -2.038125 -0.043115 0.056967 -0.010536 + 10 C 0.096571 2.757851 -0.209708 0.006678 -0.007043 -0.026473 + 11 H -1.556398 3.896561 0.051410 0.006477 -0.006352 0.008233 + 12 H 1.947679 3.648118 -0.337411 0.004802 -0.004141 -0.000086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23232467159761 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 801.9 + Time prior to 1st pass: 801.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2301380381 -2.76D+02 1.14D-04 1.37D-05 802.6 + d= 0,ls=0.0,diis 2 -156.2301411759 -3.14D-06 3.69D-05 1.05D-06 802.9 + d= 0,ls=0.0,diis 3 -156.2301410934 8.25D-08 2.34D-05 1.83D-06 803.2 + d= 0,ls=0.0,diis 4 -156.2301413176 -2.24D-07 7.09D-06 1.37D-07 803.5 + d= 0,ls=0.0,diis 5 -156.2301413370 -1.94D-08 1.80D-06 4.52D-09 803.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2301413376 -6.54D-10 4.94D-07 6.13D-10 804.1 + d= 0,ls=0.0,diis 7 -156.2301413377 -8.81D-11 1.37D-07 1.11D-11 804.4 + + + Total DFT energy = -156.230141337715 + One electron energy = -446.158288078963 + Coulomb energy = 194.230346065833 + Exchange-Corr. energy = -24.526564421810 + Nuclear repulsion energy = 120.224365097225 + + Numeric. integr. density = 31.999978015642 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009117D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.431154D-01 + MO Center= 1.1D-01, 8.9D-02, -4.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452039 2 C s 45 0.186051 10 C s + 10 -0.173661 2 C s 6 0.167488 1 C s + 11 0.163809 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.033887D-01 + MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574587 1 C s 45 -0.201145 10 C s + 1 -0.188740 1 C s 2 0.178948 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.660975D-01 + MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412683 6 C s 45 -0.402638 10 C s + 13 -0.175627 2 C py 26 0.162056 6 C s + 25 -0.158118 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.312699D-01 + MO Center= 3.3D-01, 3.9D-01, 3.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458334 2 C s 45 -0.330601 10 C s + 30 -0.301186 6 C s 43 -0.184324 10 C py + 6 -0.162697 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.762325D-01 + MO Center= -2.0D-01, -2.2D-02, -1.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187602 1 C px 15 0.170405 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.492294D-01 + MO Center= 5.3D-02, -5.8D-02, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221383 1 C py 27 0.199431 6 C px + 30 0.186990 6 C s 42 -0.165935 10 C px + 8 0.157002 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.315626D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.259167 1 C pz 9 0.205349 1 C pz + 28 0.179170 6 C py 19 -0.155239 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.841471D-01 + MO Center= -3.0D-01, -4.3D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.193492 1 C pz 23 0.175513 5 H s + 27 0.175952 6 C px 24 0.171674 5 H s + 28 -0.172127 6 C py 12 -0.162427 2 C px + 43 -0.158568 10 C py 9 0.157363 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.760593D-01 + MO Center= 1.4D-01, 7.0D-02, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.227978 10 C px 28 -0.207562 6 C py + 4 0.192460 1 C py 46 0.171079 10 C px + 32 -0.154709 6 C py 8 0.152444 1 C py + 36 -0.151207 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.597724D-01 + MO Center= -4.2D-02, 2.6D-01, 5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.227024 2 C px 3 0.222168 1 C px + 42 0.202509 10 C px 7 0.177222 1 C px + 27 0.173743 6 C px 52 0.164377 12 H s + 46 0.160391 10 C px 51 0.150336 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.395222D-01 + MO Center= -9.9D-04, 1.3D-01, -6.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.255581 2 C py 43 -0.199828 10 C py + 17 0.190818 2 C py 39 -0.191719 9 H s + 44 0.172895 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.747858D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.420691 6 C pz 48 -0.398277 10 C pz + 29 0.327439 6 C pz 44 -0.309295 10 C pz + 18 0.212025 2 C pz 45 0.173054 10 C s + 39 0.169727 9 H s 14 0.154306 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.927106D-02 + MO Center= 4.5D-01, 1.5D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.526761 6 C pz 45 0.520715 10 C s + 18 0.505130 2 C pz 48 -0.427917 10 C pz + 30 0.313339 6 C s 29 -0.294886 6 C pz + 14 0.290082 2 C pz 39 -0.270178 9 H s + 44 -0.243318 10 C pz 50 -0.225362 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.574517D-02 + MO Center= 9.9D-02, 2.1D-01, -7.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.205517 9 H s 18 0.595343 2 C pz + 20 0.484558 3 H s 45 -0.442423 10 C s + 6 -0.330296 1 C s 15 -0.324477 2 C s + 48 0.297122 10 C pz 14 0.274108 2 C pz + 38 0.216040 9 H s 9 0.182968 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.282312D-01 + MO Center= -3.3D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.372770 1 C s 24 -0.855143 5 H s + 22 -0.850454 4 H s 37 -0.654963 8 H s + 52 -0.648015 12 H s 30 0.599443 6 C s + 45 0.542956 10 C s 47 0.533592 10 C py + 35 -0.486475 7 H s 50 -0.483921 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.606993D-01 + MO Center= -6.0D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.079730 11 H s 46 0.856361 10 C px + 22 0.796588 4 H s 52 -0.791073 12 H s + 24 -0.723172 5 H s 7 0.698198 1 C px + 6 0.548579 1 C s 8 -0.459906 1 C py + 15 -0.404444 2 C s 37 -0.307145 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.642711D-01 + MO Center= -2.0D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912561 7 H s 8 0.907093 1 C py + 24 0.898032 5 H s 22 -0.851703 4 H s + 37 -0.755370 8 H s 32 0.679605 6 C py + 6 0.499475 1 C s 45 -0.365910 10 C s + 15 -0.352949 2 C s 50 0.322700 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.765042D-01 + MO Center= -3.2D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.656866 1 C s 20 -1.150704 3 H s + 37 0.784363 8 H s 45 -0.765776 10 C s + 52 0.723522 12 H s 30 -0.718906 6 C s + 22 -0.654237 4 H s 24 -0.546314 5 H s + 31 -0.443210 6 C px 50 0.432984 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.988626D-01 + MO Center= 3.2D-01, 7.3D-01, 3.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.727511 10 C s 30 -1.042642 6 C s + 52 -1.018582 12 H s 50 -0.960483 11 H s + 35 0.722076 7 H s 37 0.681002 8 H s + 15 -0.627360 2 C s 20 -0.561218 3 H s + 9 -0.515976 1 C pz 17 -0.409363 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.056241D-01 + MO Center= -3.9D-01, -8.7D-01, 1.4D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.347648 6 C s 20 -1.203671 3 H s + 9 -1.106246 1 C pz 35 -0.839110 7 H s + 24 0.792649 5 H s 22 0.650035 4 H s + 37 -0.628060 8 H s 15 -0.536573 2 C s + 39 0.414582 9 H s 18 0.407196 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.395823D-01 + MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.513461 2 C s 6 -0.972126 1 C s + 35 0.876118 7 H s 47 0.856241 10 C py + 8 -0.798916 1 C py 45 -0.800691 10 C s + 30 -0.753048 6 C s 7 -0.648674 1 C px + 31 0.607320 6 C px 22 0.549556 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.439821D-01 + MO Center= 1.7D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.180575 2 C s 46 1.028599 10 C px + 50 1.016758 11 H s 52 -1.006499 12 H s + 7 -0.853781 1 C px 24 0.780483 5 H s + 37 0.707285 8 H s 35 -0.702806 7 H s + 6 -0.667403 1 C s 32 -0.657887 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.438147D-01 + MO Center= 2.9D-01, 2.2D-01, 6.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.725040 2 C py 16 1.523225 2 C px + 47 1.476091 10 C py 32 -1.427447 6 C py + 45 -1.344107 10 C s 7 1.134031 1 C px + 15 1.096998 2 C s 37 1.016563 8 H s + 35 -0.993848 7 H s 6 0.932925 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.949354D-01 + MO Center= 8.4D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.411931 6 C s 16 2.249424 2 C px + 31 2.191261 6 C px 17 -1.747864 2 C py + 15 1.536613 2 C s 32 -0.985785 6 C py + 47 -0.848787 10 C py 8 0.826099 1 C py + 46 -0.799932 10 C px 52 0.742632 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.450501D-01 + MO Center= -4.5D-01, 7.7D-02, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.623389 1 C py 46 -0.525372 10 C px + 4 -0.483172 1 C py 31 0.404175 6 C px + 42 0.400722 10 C px 23 0.369886 5 H s + 27 -0.370620 6 C px 9 -0.346520 1 C pz + 39 0.300321 9 H s 49 -0.272272 11 H s + + + center of mass + -------------- + x = 0.02035859 y = 0.01390127 z = 0.11069887 + + moments of inertia (a.u.) + ------------------ + 196.657934737344 -11.852489893058 -1.503574082158 + -11.852489893058 217.085873132479 33.517691040947 + -1.503574082158 33.517691040947 377.675799454468 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.330431 -0.064666 -0.064666 -0.201099 + 1 0 1 0 -0.116072 -0.180094 -0.180094 0.244116 + 1 0 0 1 -0.067031 -1.548052 -1.548052 3.029073 + + 2 2 0 0 -19.325462 -74.102597 -74.102597 128.879732 + 2 1 1 0 0.686131 -4.096846 -4.096846 8.879823 + 2 1 0 1 -0.413843 -0.397392 -0.397392 0.380941 + 2 0 2 0 -20.085040 -67.380554 -67.380554 114.676069 + 2 0 1 1 0.329912 10.325271 10.325271 -20.320630 + 2 0 0 2 -21.422790 -18.332638 -18.332638 15.242485 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429435 -1.317582 0.299650 -0.002004 0.002387 -0.004149 + 2 C 0.139436 0.009321 0.300434 -0.010264 0.019461 -0.011961 + 3 H -2.999188 -1.899735 -1.615620 -0.003229 -0.002362 -0.002724 + 4 H -3.918592 -0.078204 1.030292 -0.002123 0.000587 -0.002043 + 5 H -2.292606 -3.008477 1.466548 0.002934 0.002515 -0.001742 + 6 C 2.383928 -1.286021 0.401704 0.000699 0.003104 -0.027615 + 7 H 2.446495 -3.173699 1.134265 -0.002630 0.009776 0.005996 + 8 H 4.118425 -0.189234 0.246231 -0.000997 0.006046 -0.001642 + 9 H 0.705692 0.572003 -2.145343 0.026078 -0.063559 0.007584 + 10 C 0.131842 2.683870 -0.472095 -0.005687 0.011554 0.021400 + 11 H -1.543220 3.817055 0.024325 -0.003893 0.009347 0.018524 + 12 H 1.927268 3.666886 -0.289783 0.001116 0.001145 -0.001628 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.23014133771511 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 805.1 + Time prior to 1st pass: 805.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.846D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3246215718 -2.77D+02 2.36D-04 8.54D-05 805.7 + d= 0,ls=0.0,diis 2 -156.3246364642 -1.49D-05 1.01D-04 1.25D-05 806.0 + d= 0,ls=0.0,diis 3 -156.3246367204 -2.56D-07 4.98D-05 1.10D-05 806.3 + d= 0,ls=0.0,diis 4 -156.3246380954 -1.37D-06 1.09D-05 5.52D-07 806.6 + d= 0,ls=0.0,diis 5 -156.3246381645 -6.91D-08 2.45D-06 1.21D-08 806.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3246381663 -1.86D-09 5.45D-07 5.81D-10 807.2 + d= 0,ls=0.0,diis 7 -156.3246381664 -8.07D-11 2.74D-07 5.72D-11 807.5 + + + Total DFT energy = -156.324638166404 + One electron energy = -446.872146591844 + Coulomb energy = 194.686427059347 + Exchange-Corr. energy = -24.587800331444 + Nuclear repulsion energy = 120.448881697537 + + Numeric. integr. density = 32.000024189486 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009409D+01 + MO Center= 1.3D+00, -6.6D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985398 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.206914D-01 + MO Center= 8.5D-02, 9.7D-02, 1.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.367610 2 C s 45 0.256896 10 C s + 6 0.193702 1 C s 10 -0.163513 2 C s + 11 0.162960 2 C s 30 0.161875 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.955255D-01 + MO Center= -7.9D-01, -2.6D-01, 6.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558304 1 C s 45 -0.304262 10 C s + 1 -0.182610 1 C s 2 0.172647 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.736794D-01 + MO Center= 5.7D-01, 9.5D-02, 7.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423257 6 C s 45 -0.399086 10 C s + 26 0.170936 6 C s 25 -0.164275 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.176245D-01 + MO Center= 3.3D-01, 7.9D-02, 9.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477438 2 C s 30 -0.283684 6 C s + 45 -0.245298 10 C s 6 -0.181950 1 C s + 43 -0.179487 10 C py 27 -0.170211 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.649679D-01 + MO Center= -5.2D-02, 3.1D-01, -7.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.181162 10 C py 49 0.155555 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.456236D-01 + MO Center= 1.7D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.204076 1 C py 42 -0.193827 10 C px + 12 -0.191044 2 C px 27 0.177903 6 C px + 30 0.159818 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.325524D-01 + MO Center= -1.2D-01, -1.8D-01, 5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.208297 6 C py 44 0.174104 10 C pz + 21 0.153724 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.928607D-01 + MO Center= -8.2D-01, -3.3D-01, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.315042 1 C pz 9 0.251060 1 C pz + 19 -0.210448 3 H s 20 -0.198770 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735859D-01 + MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.205228 1 C py 27 0.196473 6 C px + 3 0.187896 1 C px 21 -0.182258 4 H s + 22 -0.177911 4 H s 36 0.167704 8 H s + 8 -0.164698 1 C py 37 0.162723 8 H s + 42 -0.157211 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563441D-01 + MO Center= -7.9D-02, 6.1D-01, -2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.254709 10 C px 12 0.242913 2 C px + 46 -0.205997 10 C px 3 -0.200324 1 C px + 52 -0.198595 12 H s 51 -0.187122 12 H s + 27 -0.160781 6 C px 7 -0.157428 1 C px + 50 0.151339 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.239716D-01 + MO Center= 1.4D-01, 1.5D-01, 1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299353 2 C py 17 0.218715 2 C py + 44 0.219041 10 C pz 43 -0.210727 10 C py + 48 0.180434 10 C pz 47 -0.159608 10 C py + 4 -0.156118 1 C py 35 0.152487 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.244883D-01 + MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.368455 6 C pz 29 0.334752 6 C pz + 18 0.330439 2 C pz 14 0.290673 2 C pz + 48 -0.178516 10 C pz 44 -0.177583 10 C pz + 39 0.151105 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.039613D-02 + MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.634223 2 C pz 33 -0.585088 6 C pz + 20 0.447395 3 H s 39 0.375926 9 H s + 14 0.368060 2 C pz 29 -0.296203 6 C pz + 6 -0.210477 1 C s 9 0.172851 1 C pz + 32 -0.162368 6 C py 52 -0.159472 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.071842D-01 + MO Center= -3.3D-01, 5.5D-01, -3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.189563 10 C s 6 1.008114 1 C s + 39 -0.874784 9 H s 50 -0.704654 11 H s + 22 -0.691262 4 H s 20 -0.488439 3 H s + 30 0.459101 6 C s 37 -0.449282 8 H s + 52 -0.425205 12 H s 15 0.415601 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.496768D-01 + MO Center= 2.5D-01, 1.8D-01, 7.6D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.949985 5 H s 52 0.874606 12 H s + 6 -0.789219 1 C s 39 -0.750986 9 H s + 37 0.670482 8 H s 46 -0.598853 10 C px + 30 -0.591482 6 C s 48 -0.508217 10 C pz + 31 -0.453782 6 C px 50 -0.421591 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.659024D-01 + MO Center= 2.7D-01, 1.8D-01, 4.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.995649 7 H s 50 0.886222 11 H s + 46 0.718420 10 C px 39 -0.660363 9 H s + 52 -0.648340 12 H s 32 0.607761 6 C py + 48 -0.544190 10 C pz 37 -0.507396 8 H s + 7 0.461254 1 C px 24 0.370104 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.711931D-01 + MO Center= -3.3D-01, -2.1D-01, 7.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.999552 4 H s 37 0.891563 8 H s + 8 -0.885994 1 C py 24 -0.822998 5 H s + 39 -0.700024 9 H s 45 0.676216 10 C s + 30 -0.520954 6 C s 47 -0.507554 10 C py + 20 -0.421196 3 H s 32 -0.412653 6 C py + + Vector 22 Occ=0.000000D+00 E= 1.791761D-01 + MO Center= -8.1D-01, -2.1D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.859612 1 C s 20 -1.096930 3 H s + 22 -0.962708 4 H s 45 -0.938050 10 C s + 30 -0.653351 6 C s 50 0.515458 11 H s + 52 0.505592 12 H s 37 0.502077 8 H s + 24 -0.474938 5 H s 35 0.471779 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.004878D-01 + MO Center= 6.8D-01, 6.7D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.441980 10 C s 30 -1.300395 6 C s + 52 -1.077727 12 H s 35 0.914042 7 H s + 50 -0.897418 11 H s 37 0.741244 8 H s + 48 0.606193 10 C pz 17 -0.466048 2 C py + 15 -0.405755 2 C s 39 0.370484 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.091014D-01 + MO Center= -9.6D-01, -6.4D-01, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.313341 3 H s 9 1.207159 1 C pz + 24 -0.940234 5 H s 30 -0.727563 6 C s + 22 -0.619686 4 H s 39 -0.561114 9 H s + 15 0.509110 2 C s 50 0.439391 11 H s + 35 0.425830 7 H s 18 -0.399107 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.347741D-01 + MO Center= -4.2D-02, -9.0D-03, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.981245 7 H s 50 -0.915825 11 H s + 22 0.883084 4 H s 24 -0.819507 5 H s + 46 -0.819390 10 C px 8 -0.774694 1 C py + 52 0.716098 12 H s 32 0.602677 6 C py + 37 -0.599209 8 H s 45 -0.583469 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.564280D-01 + MO Center= -4.3D-01, 3.4D-02, 2.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.760462 2 C s 6 -1.183635 1 C s + 7 -1.086846 1 C px 47 0.974777 10 C py + 45 -0.915313 10 C s 16 -0.683735 2 C px + 30 -0.672160 6 C s 52 -0.526032 12 H s + 46 0.495638 10 C px 8 -0.440226 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.380192D-01 + MO Center= 3.5D-01, 4.6D-02, 3.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.813784 2 C py 47 1.314959 10 C py + 32 -1.302682 6 C py 45 -1.246018 10 C s + 16 1.195931 2 C px 37 1.197322 8 H s + 7 1.166850 1 C px 35 -1.028914 7 H s + 6 0.991027 1 C s 31 -0.569787 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.054008D-01 + MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.924555 6 C s 16 2.693755 2 C px + 31 2.364937 6 C px 15 2.281515 2 C s + 17 -1.332638 2 C py 32 -1.306680 6 C py + 8 0.865665 1 C py 46 -0.742002 10 C px + 6 0.560362 1 C s 52 0.553498 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.494093D-01 + MO Center= -5.3D-01, 2.6D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615063 1 C py 47 -0.557025 10 C py + 4 -0.489891 1 C py 46 -0.453793 10 C px + 42 0.393731 10 C px 23 0.351728 5 H s + 27 -0.334182 6 C px 51 0.334267 12 H s + 15 -0.322013 2 C s 9 -0.316201 1 C pz + + + center of mass + -------------- + x = 0.02921587 y = -0.00814034 z = 0.13660743 + + moments of inertia (a.u.) + ------------------ + 195.258496118562 -13.851976356463 -6.663640309180 + -13.851976356463 222.273244218862 42.856338423004 + -6.663640309180 42.856338423004 369.328853263413 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.206881 -0.062753 -0.062753 -0.081375 + 1 0 1 0 0.013804 0.014452 0.014452 -0.015099 + 1 0 0 1 -0.130507 -1.834270 -1.834270 3.538033 + + 2 2 0 0 -19.109959 -73.686298 -73.686298 128.262636 + 2 1 1 0 0.340832 -4.796147 -4.796147 9.933126 + 2 1 0 1 -0.313708 -1.885746 -1.885746 3.457784 + 2 0 2 0 -19.327138 -65.320799 -65.320799 111.314460 + 2 0 1 1 0.142458 13.197409 13.197409 -26.252361 + 2 0 0 2 -21.216842 -20.105395 -20.105395 18.993947 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.422921 -1.319818 0.307774 -0.002300 0.002849 -0.006306 + 2 C 0.160435 -0.063221 0.439174 -0.002705 0.008641 -0.017206 + 3 H -2.970927 -1.803619 -1.652944 -0.006009 -0.002623 -0.003809 + 4 H -3.917554 -0.075500 1.032418 -0.002570 0.002017 -0.003107 + 5 H -2.348041 -3.057875 1.400592 0.005616 0.005238 -0.002055 + 6 C 2.378368 -1.256575 0.570027 0.002246 0.001731 -0.017054 + 7 H 2.505211 -3.203335 1.144381 -0.004025 0.007131 0.003425 + 8 H 4.100787 -0.169555 0.229994 0.000251 0.006870 -0.005130 + 9 H 0.390576 1.383004 -2.395409 0.018415 -0.059117 0.023508 + 10 C 0.173034 2.565509 -0.629453 -0.005096 0.013178 0.008022 + 11 H -1.482024 3.720228 -0.069765 -0.004137 0.009759 0.019704 + 12 H 1.907102 3.636183 -0.276364 0.000316 0.004327 0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32463816640436 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 808.2 + Time prior to 1st pass: 808.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214460 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143697 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3623191912 -2.76D+02 1.48D-04 4.81D-05 808.8 + d= 0,ls=0.0,diis 2 -156.3623295672 -1.04D-05 3.22D-05 8.06D-07 809.1 + d= 0,ls=0.0,diis 3 -156.3623296134 -4.62D-08 1.49D-05 9.66D-07 809.4 + d= 0,ls=0.0,diis 4 -156.3623297356 -1.22D-07 3.76D-06 3.69D-08 809.7 + d= 0,ls=0.0,diis 5 -156.3623297393 -3.69D-09 1.48D-06 9.05D-09 810.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3623297405 -1.22D-09 2.47D-07 9.44D-11 810.3 + d= 0,ls=0.0,diis 7 -156.3623297406 -1.59D-11 1.04D-07 9.28D-12 810.5 + + + Total DFT energy = -156.362329740558 + One electron energy = -445.884327624459 + Coulomb energy = 194.215396401442 + Exchange-Corr. energy = -24.597489277917 + Nuclear repulsion energy = 119.904090760377 + + Numeric. integr. density = 31.999983973961 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009911D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985167 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.083507D-01 + MO Center= 6.0D-02, 5.3D-02, 3.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339630 2 C s 45 0.252619 10 C s + 6 0.222019 1 C s 30 0.186774 6 C s + 11 0.168610 2 C s 10 -0.162027 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.913302D-01 + MO Center= -7.4D-01, -1.2D-01, 5.9D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536403 1 C s 45 -0.353815 10 C s + 1 -0.175920 1 C s 2 0.166585 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.769764D-01 + MO Center= 5.0D-01, 1.4D-01, 3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412441 6 C s 45 -0.401784 10 C s + 26 0.168916 6 C s 25 -0.161304 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.170576D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476719 2 C s 30 -0.285594 6 C s + 45 -0.201360 10 C s 6 -0.185533 1 C s + 27 -0.183861 6 C px 43 -0.156407 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.525852D-01 + MO Center= 3.3D-01, -1.2D-01, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.247060 6 C py 34 -0.162123 7 H s + 3 -0.160522 1 C px 32 0.154914 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.439490D-01 + MO Center= 7.8D-02, -8.5D-03, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202487 1 C py 27 0.197125 6 C px + 12 -0.161173 2 C px 42 -0.161522 10 C px + 43 -0.154926 10 C py 23 -0.152589 5 H s + 51 -0.151244 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.353216D-01 + MO Center= -4.3D-01, 3.7D-01, -2.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.248094 10 C pz 38 -0.178049 9 H s + 48 0.176315 10 C pz 5 0.167060 1 C pz + 39 -0.159501 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.869449D-01 + MO Center= -9.2D-01, 8.6D-03, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310636 1 C pz 9 0.248088 1 C pz + 19 -0.209002 3 H s 20 -0.196715 3 H s + 44 -0.191110 10 C pz 48 -0.151963 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.719514D-01 + MO Center= -3.2D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221399 1 C py 27 -0.202202 6 C px + 3 -0.188196 1 C px 8 0.178612 1 C py + 23 -0.173293 5 H s 21 0.168968 4 H s + 22 0.165758 4 H s 24 -0.160082 5 H s + 36 -0.154508 8 H s 37 -0.152547 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.613616D-01 + MO Center= 7.7D-02, 7.3D-01, -8.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.275705 10 C px 12 -0.238230 2 C px + 46 0.227444 10 C px 51 0.184831 12 H s + 52 0.184780 12 H s 3 0.175475 1 C px + 27 0.163730 6 C px 50 -0.159385 11 H s + 49 -0.151200 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.304787D-01 + MO Center= 1.9D-01, -4.5D-02, 8.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.279201 2 C py 43 -0.235787 10 C py + 17 0.192408 2 C py 47 -0.181786 10 C py + 4 -0.171762 1 C py 28 -0.167999 6 C py + 35 0.164033 7 H s 44 0.158576 10 C pz + 3 -0.154970 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.377681D-01 + MO Center= 5.7D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366576 6 C pz 29 0.338898 6 C pz + 18 0.316655 2 C pz 14 0.299057 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.288371D-02 + MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606432 6 C pz 18 0.583965 2 C pz + 20 0.400053 3 H s 14 0.358898 2 C pz + 39 0.348126 9 H s 29 -0.316575 6 C pz + 17 0.177164 2 C py 32 -0.168287 6 C py + 6 -0.159707 1 C s 9 0.152787 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.170999D-01 + MO Center= -3.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248155 1 C s 45 1.174757 10 C s + 22 -0.725100 4 H s 50 -0.655284 11 H s + 39 -0.626478 9 H s 52 -0.625385 12 H s + 24 -0.615691 5 H s 30 0.601220 6 C s + 20 -0.581442 3 H s 37 -0.566275 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584962D-01 + MO Center= 1.8D-02, 5.1D-01, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.928034 12 H s 46 -0.811668 10 C px + 37 0.698131 8 H s 50 -0.701564 11 H s + 24 0.685987 5 H s 22 -0.659762 4 H s + 39 -0.590168 9 H s 30 -0.509595 6 C s + 7 -0.491324 1 C px 8 0.468301 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.689538D-01 + MO Center= 3.5D-01, -6.2D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.149783 7 H s 32 0.772173 6 C py + 24 0.741226 5 H s 37 -0.725462 8 H s + 8 0.656271 1 C py 50 0.467818 11 H s + 22 -0.401162 4 H s 52 -0.358792 12 H s + 6 0.348782 1 C s 48 -0.337266 10 C pz + + Vector 21 Occ=0.000000D+00 E= 1.796822D-01 + MO Center= 2.8D-03, -1.6D-01, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.062162 6 C s 37 -0.857324 8 H s + 20 0.797900 3 H s 39 0.721436 9 H s + 24 0.687054 5 H s 6 -0.675161 1 C s + 50 -0.621820 11 H s 8 0.565329 1 C py + 35 -0.546117 7 H s 22 -0.516408 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.835237D-01 + MO Center= -7.7D-01, 3.3D-01, -3.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.724188 1 C s 45 -1.595459 10 C s + 39 1.043228 9 H s 22 -0.887697 4 H s + 20 -0.757821 3 H s 24 -0.679578 5 H s + 52 0.670271 12 H s 50 0.529891 11 H s + 48 0.391828 10 C pz 7 -0.277354 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.029770D-01 + MO Center= -5.4D-03, -1.8D-01, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.355315 6 C s 35 -0.878471 7 H s + 45 -0.818206 10 C s 20 -0.808858 3 H s + 9 -0.798512 1 C pz 22 0.698073 4 H s + 37 -0.679305 8 H s 52 0.629460 12 H s + 50 0.591407 11 H s 48 -0.509647 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.082228D-01 + MO Center= -7.6D-01, 5.1D-01, -3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.021316 3 H s 50 1.004600 11 H s + 39 -0.982656 9 H s 9 0.879670 1 C pz + 48 -0.855892 10 C pz 22 -0.641787 4 H s + 45 -0.551134 10 C s 52 0.515119 12 H s + 24 -0.484946 5 H s 47 -0.425203 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.327502D-01 + MO Center= 4.1D-02, 5.0D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.949968 5 H s 52 -0.936833 12 H s + 35 -0.850668 7 H s 46 0.848467 10 C px + 8 0.796636 1 C py 22 -0.785647 4 H s + 50 0.760210 11 H s 15 -0.640964 2 C s + 37 0.639777 8 H s 45 0.583013 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.569221D-01 + MO Center= -3.5D-01, 8.4D-02, -5.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.807527 2 C s 6 -1.126904 1 C s + 7 -1.055634 1 C px 45 -1.021757 10 C s + 47 1.000262 10 C py 30 -0.738444 6 C s + 16 -0.638251 2 C px 52 -0.459279 12 H s + 46 0.452704 10 C px 8 -0.449226 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.437079D-01 + MO Center= 2.8D-01, 3.3D-02, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.856277 2 C py 32 -1.301152 6 C py + 47 1.267703 10 C py 16 1.235757 2 C px + 7 1.225268 1 C px 37 1.181277 8 H s + 45 -1.175783 10 C s 35 -1.039966 7 H s + 6 1.026722 1 C s 31 -0.589146 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.186231D-01 + MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.935755 6 C s 16 2.726461 2 C px + 31 2.442329 6 C px 15 2.284985 2 C s + 17 -1.361095 2 C py 32 -1.323942 6 C py + 8 0.906883 1 C py 46 -0.767327 10 C px + 52 0.583427 12 H s 6 0.555956 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.525802D-01 + MO Center= -4.5D-01, 1.6D-01, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579754 1 C py 46 -0.490669 10 C px + 4 -0.465898 1 C py 47 -0.407926 10 C py + 42 0.400833 10 C px 27 -0.379848 6 C px + 23 0.370446 5 H s 51 0.335056 12 H s + 7 -0.292017 1 C px 31 0.292251 6 C px + + + center of mass + -------------- + x = 0.01707684 y = 0.00718981 z = 0.10480101 + + moments of inertia (a.u.) + ------------------ + 200.771469118125 -13.765085709363 -9.300977646529 + -13.765085709363 225.261173816124 49.457798657776 + -9.300977646529 49.457798657776 369.796630750207 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.174174 0.212500 0.212500 -0.599175 + 1 0 1 0 0.038696 -0.334907 -0.334907 0.708510 + 1 0 0 1 -0.166650 -1.297705 -1.297705 2.428760 + + 2 2 0 0 -19.039196 -73.327149 -73.327149 127.615101 + 2 1 1 0 0.242276 -4.734540 -4.734540 9.711357 + 2 1 0 1 -0.184593 -2.629808 -2.629808 5.075022 + 2 0 2 0 -19.179332 -66.120973 -66.120973 113.062615 + 2 0 1 1 -0.253651 15.295757 15.295757 -30.845164 + 2 0 0 2 -20.895089 -21.281498 -21.281498 21.667907 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.416177 -1.331229 0.307617 -0.001799 0.001557 -0.002761 + 2 C 0.160143 -0.059397 0.358503 -0.000690 0.002424 0.001993 + 3 H -3.040687 -1.643114 -1.663152 -0.004011 -0.001217 -0.003188 + 4 H -3.873212 -0.144313 1.190828 -0.002413 0.001745 -0.002442 + 5 H -2.329430 -3.162145 1.248875 0.002849 0.002411 -0.001555 + 6 C 2.372688 -1.226943 0.637184 0.000801 0.002068 -0.004748 + 7 H 2.512486 -3.203175 1.147491 -0.002233 0.001720 -0.000156 + 8 H 4.101304 -0.168342 0.255757 0.000086 0.005450 -0.005612 + 9 H -0.046695 2.026579 -2.716572 0.006165 -0.021801 0.009327 + 10 C 0.145603 2.565331 -0.727524 0.000316 0.001603 0.003696 + 11 H -1.420467 3.728432 -0.030284 0.000595 0.001606 0.005461 + 12 H 1.923978 3.588016 -0.458867 0.000333 0.002435 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36232974055773 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 811.2 + Time prior to 1st pass: 811.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.793D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3711326180 -2.76D+02 9.69D-05 2.27D-05 811.8 + d= 0,ls=0.0,diis 2 -156.3711381080 -5.49D-06 2.13D-05 4.07D-07 812.1 + d= 0,ls=0.0,diis 3 -156.3711381387 -3.07D-08 1.06D-05 4.41D-07 812.4 + d= 0,ls=0.0,diis 4 -156.3711381947 -5.60D-08 2.41D-06 1.87D-08 812.7 + d= 0,ls=0.0,diis 5 -156.3711381969 -2.19D-09 6.91D-07 2.79D-09 812.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3711381973 -3.70D-10 1.16D-07 2.74D-11 813.2 + d= 0,ls=0.0,diis 7 -156.3711381973 -4.21D-12 7.31D-08 3.98D-12 813.5 + + + Total DFT energy = -156.371138197269 + One electron energy = -444.958432564989 + Coulomb energy = 193.746763362347 + Exchange-Corr. energy = -24.590543648665 + Nuclear repulsion energy = 119.431074654038 + + Numeric. integr. density = 31.999982303906 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010114D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985102 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.042568D-01 + MO Center= 4.9D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333392 2 C s 45 0.244362 10 C s + 6 0.233540 1 C s 30 0.196793 6 C s + 11 0.171083 2 C s 10 -0.162038 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.901389D-01 + MO Center= -6.7D-01, 6.1D-02, -7.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508245 1 C s 45 -0.405269 10 C s + 1 -0.166657 1 C s 2 0.157757 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784401D-01 + MO Center= 4.3D-01, 3.7D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414003 6 C s 45 -0.362136 10 C s + 6 -0.210083 1 C s 26 0.171163 6 C s + 25 -0.162640 6 C s 12 0.157046 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.188712D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468740 2 C s 30 -0.284169 6 C s + 45 -0.190879 10 C s 6 -0.185486 1 C s + 27 -0.184162 6 C px 43 -0.154236 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520557D-01 + MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.250140 6 C py 3 -0.173361 1 C px + 34 -0.160987 7 H s 32 0.159881 6 C py + 13 0.151777 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.432831D-01 + MO Center= 7.7D-02, -6.4D-02, 7.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216917 1 C py 27 0.205434 6 C px + 12 -0.175952 2 C px 42 -0.169705 10 C px + 8 0.156326 1 C py 23 -0.155281 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.315473D-01 + MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.243975 10 C pz 5 0.216838 1 C pz + 48 0.178748 10 C pz 9 0.159017 1 C pz + 38 -0.158450 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.846008D-01 + MO Center= -8.9D-01, 3.0D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.284559 1 C pz 44 -0.240255 10 C pz + 9 0.227723 1 C pz 48 -0.191841 10 C pz + 19 -0.183660 3 H s 20 -0.169564 3 H s + 38 0.165041 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702859D-01 + MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230214 1 C py 23 -0.191907 5 H s + 8 0.185153 1 C py 24 -0.180576 5 H s + 42 0.174076 10 C px 27 -0.172157 6 C px + 3 -0.158468 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.638187D-01 + MO Center= 8.3D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.259486 10 C px 12 0.241038 2 C px + 46 -0.216466 10 C px 3 -0.182814 1 C px + 27 -0.182372 6 C px 51 -0.162693 12 H s + 52 -0.158035 12 H s 16 0.151403 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334736D-01 + MO Center= 2.1D-01, -9.3D-02, 7.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259731 2 C py 43 -0.242017 10 C py + 47 -0.187570 10 C py 3 -0.182325 1 C px + 17 0.178254 2 C py 4 -0.167186 1 C py + 28 -0.163002 6 C py 35 0.158351 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.409289D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.364909 6 C pz 29 0.336845 6 C pz + 18 0.303355 2 C pz 14 0.294842 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.519109D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611793 6 C pz 18 0.581256 2 C pz + 14 0.356942 2 C pz 20 0.332958 3 H s + 29 -0.325003 6 C pz 39 0.309944 9 H s + 22 -0.204142 4 H s 17 0.195622 2 C py + 50 -0.186173 11 H s 32 -0.184631 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.186392D-01 + MO Center= -3.0D-01, 2.0D-01, -8.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.256107 1 C s 45 1.198332 10 C s + 52 -0.675850 12 H s 22 -0.670108 4 H s + 24 -0.660818 5 H s 30 0.650056 6 C s + 50 -0.633614 11 H s 20 -0.613778 3 H s + 39 -0.604054 9 H s 37 -0.559046 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.577857D-01 + MO Center= -1.6D-01, 4.1D-01, -8.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.872330 12 H s 46 0.825964 10 C px + 22 0.691585 4 H s 50 0.691977 11 H s + 24 -0.688474 5 H s 39 0.620401 9 H s + 37 -0.615032 8 H s 20 0.532932 3 H s + 8 -0.518666 1 C py 7 0.496392 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.672802D-01 + MO Center= 4.1D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.063877 7 H s 37 -0.850591 8 H s + 32 0.749676 6 C py 24 0.677920 5 H s + 8 0.640774 1 C py 6 0.476370 1 C s + 45 -0.458095 10 C s 22 -0.426188 4 H s + 50 0.396208 11 H s 52 -0.386072 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.835212D-01 + MO Center= -7.8D-01, 2.0D-01, -2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.741367 1 C s 45 -1.552309 10 C s + 24 -0.893887 5 H s 20 -0.839279 3 H s + 39 0.819644 9 H s 50 0.731873 11 H s + 22 -0.677050 4 H s 52 0.665703 12 H s + 47 -0.290542 10 C py 37 0.260666 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.876625D-01 + MO Center= 2.9D-01, -9.2D-03, -1.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.273920 6 C s 39 0.848582 9 H s + 37 -0.822216 8 H s 45 -0.818556 10 C s + 35 -0.769565 7 H s 22 -0.582827 4 H s + 48 0.583398 10 C pz 52 0.585633 12 H s + 20 0.557932 3 H s 24 0.501158 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.004145D-01 + MO Center= -3.5D-01, -2.4D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.217061 6 C s 9 -0.920966 1 C pz + 20 -0.902323 3 H s 22 0.876181 4 H s + 35 -0.771098 7 H s 37 -0.603263 8 H s + 45 -0.601983 10 C s 50 0.564856 11 H s + 48 -0.520202 10 C pz 52 0.476465 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.057675D-01 + MO Center= -7.8D-01, 7.7D-01, -3.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.122153 11 H s 39 1.062974 9 H s + 48 0.962730 10 C pz 20 -0.885063 3 H s + 22 0.775368 4 H s 9 -0.752547 1 C pz + 47 0.420470 10 C py 45 0.326880 10 C s + 30 -0.311113 6 C s 52 -0.305097 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.344206D-01 + MO Center= 1.6D-01, 4.6D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046313 12 H s 24 1.006617 5 H s + 46 0.868349 10 C px 35 -0.760980 7 H s + 8 0.751575 1 C py 37 0.711560 8 H s + 22 -0.630592 4 H s 50 0.569706 11 H s + 45 0.512568 10 C s 32 -0.508594 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.516347D-01 + MO Center= -3.4D-01, 1.1D-01, -7.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.825023 2 C s 6 -1.113909 1 C s + 45 -1.030729 10 C s 7 -0.996280 1 C px + 47 0.995022 10 C py 30 -0.732982 6 C s + 16 -0.631846 2 C px 8 -0.515686 1 C py + 46 0.345388 10 C px 52 -0.312546 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.447080D-01 + MO Center= 2.3D-01, -2.0D-02, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.905475 2 C py 32 -1.281028 6 C py + 7 1.270722 1 C px 47 1.245043 10 C py + 16 1.224642 2 C px 37 1.145958 8 H s + 45 -1.143628 10 C s 6 1.076036 1 C s + 35 -1.074988 7 H s 31 -0.654717 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.302664D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.892843 6 C s 16 2.688427 2 C px + 31 2.479943 6 C px 15 2.300558 2 C s + 17 -1.382533 2 C py 32 -1.315503 6 C py + 8 0.917231 1 C py 46 -0.792238 10 C px + 52 0.626995 12 H s 18 0.616945 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.506624D-01 + MO Center= -4.6D-01, 2.1D-01, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.613866 1 C py 46 -0.570090 10 C px + 4 -0.483086 1 C py 42 0.440602 10 C px + 23 0.372373 5 H s 51 0.348450 12 H s + 27 -0.341095 6 C px 47 -0.335784 10 C py + 43 0.272104 10 C py 15 -0.261570 2 C s + + + center of mass + -------------- + x = 0.01715511 y = 0.01117595 z = 0.04604434 + + moments of inertia (a.u.) + ------------------ + 207.546581613402 -12.953155695478 -11.175694813820 + -12.953155695478 225.187475101316 54.008805622202 + -11.175694813820 54.008805622202 372.009969929783 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172325 0.246520 0.246520 -0.665366 + 1 0 1 0 0.060999 -0.443341 -0.443341 0.947681 + 1 0 0 1 -0.115455 -0.457353 -0.457353 0.799252 + + 2 2 0 0 -19.014539 -72.615328 -72.615328 126.216118 + 2 1 1 0 0.183709 -4.472679 -4.472679 9.129068 + 2 1 0 1 -0.022207 -3.233951 -3.233951 6.445694 + 2 0 2 0 -19.123534 -67.676868 -67.676868 116.230202 + 2 0 1 1 -0.456753 16.746913 16.746913 -33.950579 + 2 0 0 2 -20.777420 -21.936407 -21.936407 23.095395 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.386237 -1.361220 0.281140 -0.001223 0.000651 -0.000722 + 2 C 0.175846 -0.067749 0.199372 -0.000121 0.000863 0.003259 + 3 H -3.164615 -1.525673 -1.644495 -0.001743 -0.000415 -0.001549 + 4 H -3.753647 -0.252486 1.382714 -0.001655 0.000972 -0.000951 + 5 H -2.239780 -3.259457 1.081939 0.000862 0.000526 -0.000870 + 6 C 2.371519 -1.221831 0.642002 0.000796 0.000893 -0.000602 + 7 H 2.476421 -3.189249 1.210439 -0.001013 -0.000129 -0.000865 + 8 H 4.136596 -0.204733 0.353353 0.000186 0.003114 -0.003156 + 9 H -0.433448 2.413395 -2.815883 0.001419 -0.007695 0.002190 + 10 C 0.113074 2.595611 -0.824204 0.000986 -0.000440 0.002027 + 11 H -1.289044 3.767526 0.151738 0.000760 0.000209 0.000778 + 12 H 1.956945 3.529492 -0.710418 0.000746 0.001452 0.000461 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37113819726918 + neb: sum0,sum0_old= 5.0369061681855731E-002 6.2672879355121225E-002 1 T 0.10000000000000002 + + neb: Path Energy # 4 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37116939073667 + neb: 3 -156.36253350022304 + neb: 4 -156.32643689086768 + neb: 5 -156.23232467159761 + neb: 6 -156.23014133771511 + neb: 7 -156.32463816640436 + neb: 8 -156.36232974055773 + neb: 9 -156.37113819726918 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37116939073667 +C -1.297174 -0.658415 0.143861 +C -0.006429 0.134982 0.084554 +H -1.454033 -1.191672 -0.807122 +H -2.154094 -0.003680 0.315946 +H -1.256770 -1.423247 0.930591 +C 1.230106 -0.708202 -0.106048 +H 1.296517 -1.514023 0.633388 +H 2.147944 -0.114104 -0.064159 +H 1.136214 -1.151055 -1.103607 +C 0.058845 1.464240 0.018268 +H -0.826404 2.088931 0.059259 +H 1.021344 1.950023 -0.125184 + 12 + energy= -156.36253350022304 +C -1.295088 -0.676556 0.161467 +C -0.018420 0.144693 0.165858 +H -1.473762 -1.107290 -0.840971 +H -2.148284 -0.049636 0.419198 +H -1.228777 -1.528442 0.851416 +C 1.218908 -0.674563 -0.066998 +H 1.256882 -1.587779 0.538383 +H 2.148069 -0.113849 0.069561 +H 1.066148 -0.866321 -1.132755 +C 0.057305 1.465374 0.015668 +H -0.818507 2.100247 0.024199 +H 1.034840 1.913068 -0.167262 + 12 + energy= -156.32643689086768 +C -1.290767 -0.684585 0.160972 +C -0.024302 0.156489 0.205148 +H -1.527424 -1.032415 -0.863658 +H -2.117510 -0.072092 0.511807 +H -1.196403 -1.589563 0.776385 +C 1.222528 -0.647153 -0.030187 +H 1.243612 -1.616772 0.506989 +H 2.155722 -0.108539 0.161801 +H 0.885353 -0.465455 -1.088753 +C 0.051342 1.468630 -0.021981 +H -0.820640 2.096691 0.023242 +H 1.036579 1.912160 -0.184219 + 12 + energy= -156.23232467159761 +C -1.290560 -0.688734 0.157387 +C 0.010873 0.114727 0.146015 +H -1.581142 -1.015918 -0.853801 +H -2.083981 -0.052296 0.547596 +H -1.198074 -1.589549 0.774743 +C 1.253789 -0.675215 0.063814 +H 1.265393 -1.655492 0.573070 +H 2.177571 -0.107485 0.157287 +H 0.593852 -0.084625 -1.078529 +C 0.051103 1.459391 -0.110973 +H -0.823610 2.061970 0.027205 +H 1.030667 1.930500 -0.178550 + 12 + energy= -156.23014133771511 +C -1.285601 -0.697234 0.158568 +C 0.073786 0.004932 0.158983 +H -1.587101 -1.005296 -0.854949 +H -2.073629 -0.041384 0.545207 +H -1.213194 -1.592017 0.776063 +C 1.261520 -0.680533 0.212573 +H 1.294629 -1.679449 0.600227 +H 2.179376 -0.100138 0.130300 +H 0.373436 0.302691 -1.135266 +C 0.069768 1.420242 -0.249822 +H -0.816637 2.019898 0.012872 +H 1.019866 1.940432 -0.153347 + 12 + energy= -156.32463816640436 +C -1.282154 -0.698418 0.162867 +C 0.084899 -0.033455 0.232401 +H -1.572146 -0.954434 -0.874700 +H -2.073079 -0.039953 0.546332 +H -1.242529 -1.618157 0.741161 +C 1.258578 -0.664950 0.301645 +H 1.325700 -1.695131 0.605580 +H 2.170042 -0.089725 0.121708 +H 0.206684 0.731854 -1.267595 +C 0.091565 1.357608 -0.333092 +H -0.784253 1.968659 -0.036918 +H 1.009195 1.924185 -0.146245 + 12 + energy= -156.36232974055773 +C -1.278585 -0.704456 0.162784 +C 0.084744 -0.031431 0.189712 +H -1.609062 -0.869498 -0.880102 +H -2.049615 -0.076367 0.630159 +H -1.232681 -1.673334 0.660876 +C 1.255572 -0.649270 0.337183 +H 1.329550 -1.695047 0.607226 +H 2.170316 -0.089083 0.135341 +H -0.024710 1.072419 -1.437548 +C 0.077050 1.357514 -0.384989 +H -0.751678 1.973000 -0.016026 +H 1.018125 1.898695 -0.242822 + 12 + energy= -156.37113819726918 +C -1.262742 -0.720326 0.148773 +C 0.093054 -0.035851 0.105503 +H -1.674641 -0.807351 -0.870229 +H -1.986344 -0.133610 0.731701 +H -1.185240 -1.724830 0.572537 +C 1.254953 -0.646565 0.339733 +H 1.310465 -1.687677 0.640536 +H 2.188992 -0.108340 0.186986 +H -0.229371 1.277113 -1.490100 +C 0.059836 1.373537 -0.436150 +H -0.682133 1.993688 0.080296 +H 1.035570 1.867726 -0.375937 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 0.10917173578041085 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 4 -156.323706 -156.232325 -156.373243 -156.230141 1.09172 0.00623 0.00169 0.06520 12019.9 + + + neb: iteration # 5 5 + neb: using fixed point + neb: ||,= 7.1921809421070931E-002 0.14378353694561713 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 814.2 + Time prior to 1st pass: 814.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.764D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3710806081 -2.76D+02 9.70D-05 2.40D-05 814.9 + d= 0,ls=0.0,diis 2 -156.3710857057 -5.10D-06 3.71D-05 1.85D-06 815.2 + d= 0,ls=0.0,diis 3 -156.3710857302 -2.45D-08 2.02D-05 1.87D-06 815.5 + d= 0,ls=0.0,diis 4 -156.3710859617 -2.31D-07 4.01D-06 7.47D-08 815.8 + d= 0,ls=0.0,diis 5 -156.3710859714 -9.71D-09 6.64D-07 1.99D-09 816.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3710859717 -2.62D-10 1.78D-07 7.29D-11 816.4 + d= 0,ls=0.0,diis 7 -156.3710859717 -9.55D-12 9.91D-08 6.26D-12 816.7 + + + Total DFT energy = -156.371085971685 + One electron energy = -445.286675958801 + Coulomb energy = 193.914625950385 + Exchange-Corr. energy = -24.598013858569 + Nuclear repulsion energy = 119.598977895300 + + Numeric. integr. density = 31.999982244687 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010060D+01 + MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985092 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.050730D-01 + MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332969 2 C s 30 0.244353 6 C s + 6 0.234329 1 C s 45 0.195671 10 C s + 11 0.171060 2 C s 10 -0.162074 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.906722D-01 + MO Center= -2.8D-01, -5.9D-01, 3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505891 1 C s 30 -0.409151 6 C s + 1 -0.165858 1 C s 2 0.156934 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.788615D-01 + MO Center= 2.3D-01, 3.7D-01, -5.2D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414605 10 C s 30 -0.357590 6 C s + 6 -0.213941 1 C s 13 0.196588 2 C py + 41 0.171635 10 C s 40 -0.163104 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.190228D-01 + MO Center= 2.0D-02, 4.5D-01, 1.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468896 2 C s 45 -0.283620 10 C s + 43 -0.209124 10 C py 30 -0.190443 6 C s + 6 -0.186692 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.524684D-01 + MO Center= 1.8D-02, 4.8D-01, 3.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271282 10 C px 12 0.205441 2 C px + 28 0.184059 6 C py 46 0.175336 10 C px + 49 -0.160053 11 H s 4 -0.155200 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.437968D-01 + MO Center= -3.9D-02, 1.3D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226895 2 C py 43 -0.210476 10 C py + 27 0.206808 6 C px 3 -0.183642 1 C px + 21 0.155676 4 H s 17 0.152257 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.322047D-01 + MO Center= 5.7D-02, -7.6D-01, -5.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.260853 6 C pz 5 0.235708 1 C pz + 33 0.190837 6 C pz 9 0.172528 1 C pz + 14 0.158038 2 C pz 38 -0.158641 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.849456D-01 + MO Center= -1.9D-01, -9.4D-01, -8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293115 1 C pz 29 -0.261645 6 C pz + 9 0.234542 1 C pz 33 -0.209627 6 C pz + 19 -0.184659 3 H s 20 -0.170124 3 H s + 38 0.164968 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703870D-01 + MO Center= -4.5D-01, -1.8D-02, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.263129 1 C py 8 0.207965 1 C py + 42 0.197531 10 C px 21 0.190685 4 H s + 22 0.178974 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641259D-01 + MO Center= 5.1D-01, -2.2D-01, 2.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.273674 6 C py 13 0.261847 2 C py + 43 -0.236868 10 C py 32 -0.221096 6 C py + 17 0.164865 2 C py 36 -0.160976 8 H s + 4 -0.155732 1 C py 37 -0.155852 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.335813D-01 + MO Center= 8.6D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294362 2 C px 3 -0.239830 1 C px + 27 -0.231590 6 C px 16 0.203239 2 C px + 7 -0.193408 1 C px 31 -0.183197 6 C px + 42 -0.180245 10 C px 50 0.157667 11 H s + 46 -0.153331 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.408826D-01 + MO Center= 2.4D-02, 6.4D-01, 3.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375857 10 C pz 44 0.348021 10 C pz + 18 0.313245 2 C pz 14 0.309093 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.552463D-02 + MO Center= 4.4D-04, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635165 10 C pz 18 0.616138 2 C pz + 14 0.373683 2 C pz 44 -0.339119 10 C pz + 20 0.335689 3 H s 39 0.310677 9 H s + 24 -0.203213 5 H s 35 -0.187356 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.189398D-01 + MO Center= 1.3D-02, -3.5D-01, 6.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.257949 1 C s 30 1.199551 6 C s + 24 -0.672678 5 H s 37 -0.675878 8 H s + 22 -0.660860 4 H s 45 0.650327 10 C s + 35 -0.634718 7 H s 20 -0.615224 3 H s + 39 -0.604378 9 H s 52 -0.559444 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.581794D-01 + MO Center= 2.6D-01, -3.4D-01, 4.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.871967 8 H s 8 -0.727470 1 C py + 32 -0.722688 6 C py 35 -0.700444 7 H s + 22 0.691738 4 H s 24 -0.693661 5 H s + 39 -0.614008 9 H s 52 0.616120 12 H s + 20 -0.536400 3 H s 45 -0.455909 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.679308D-01 + MO Center= -2.9D-01, 7.1D-01, 7.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.069635 11 H s 52 -0.857243 12 H s + 46 0.826204 10 C px 22 0.686280 4 H s + 7 0.638954 1 C px 31 0.480855 6 C px + 6 0.455065 1 C s 30 -0.446936 6 C s + 24 -0.427368 5 H s 37 -0.397713 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.842253D-01 + MO Center= -2.6D-01, -7.8D-01, -7.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.764545 1 C s 30 -1.531961 6 C s + 22 -0.909515 4 H s 20 -0.871810 3 H s + 39 0.779326 9 H s 35 0.766325 7 H s + 24 -0.650478 5 H s 37 0.639043 8 H s + 7 -0.328433 1 C px 16 0.297318 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.881213D-01 + MO Center= 1.8D-01, 1.6D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.242325 10 C s 39 0.892452 9 H s + 30 -0.886925 6 C s 52 -0.791017 12 H s + 50 -0.766303 11 H s 33 0.673064 6 C pz + 24 -0.641617 5 H s 37 0.608614 8 H s + 9 0.574047 1 C pz 20 0.545537 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.012040D-01 + MO Center= -4.0D-01, -7.8D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.253878 10 C s 9 -0.927581 1 C pz + 20 -0.890784 3 H s 24 0.860463 5 H s + 50 -0.782936 11 H s 52 -0.630487 12 H s + 30 -0.609895 6 C s 35 0.555197 7 H s + 33 -0.533527 6 C pz 22 0.488324 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.065516D-01 + MO Center= 2.8D-01, -1.1D+00, -9.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.118778 7 H s 39 1.083357 9 H s + 33 1.051941 6 C pz 20 -0.887273 3 H s + 9 -0.786207 1 C pz 24 0.773088 5 H s + 30 0.315908 6 C s 37 -0.305723 8 H s + 45 -0.292542 10 C s 29 0.270067 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352366D-01 + MO Center= 1.0D-01, 1.5D-01, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.054817 8 H s 22 1.006373 4 H s + 32 0.929477 6 C py 8 -0.799477 1 C py + 50 -0.758331 11 H s 52 0.721719 12 H s + 24 -0.635772 5 H s 46 -0.632490 10 C px + 35 0.583940 7 H s 30 0.502659 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.529000D-01 + MO Center= -8.4D-02, -3.4D-01, 2.9D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.846836 2 C s 6 -1.133554 1 C s + 31 1.050923 6 C px 30 -1.041721 6 C s + 7 -0.976116 1 C px 45 -0.729913 10 C s + 17 -0.699983 2 C py 8 -0.563956 1 C py + 47 0.377149 10 C py 52 0.299542 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.454740D-01 + MO Center= 8.1D-02, 2.2D-01, 7.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.329907 2 C px 46 -1.473114 10 C px + 30 -1.145947 6 C s 52 1.146565 12 H s + 6 1.090986 1 C s 50 -1.076414 11 H s + 32 -0.983154 6 C py 31 0.952156 6 C px + 8 0.944064 1 C py 7 0.925591 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.305289D-01 + MO Center= 4.7D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093312 2 C py 45 -2.904749 10 C s + 47 2.845105 10 C py 15 2.303925 2 C s + 7 0.881273 1 C px 31 -0.862237 6 C px + 37 0.628693 8 H s 22 0.603187 4 H s + 6 0.502373 1 C s 50 -0.415876 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.508431D-01 + MO Center= -6.1D-02, -5.0D-01, 2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.582323 6 C px 8 0.510798 1 C py + 27 -0.464310 6 C px 7 -0.451311 1 C px + 3 0.397285 1 C px 21 -0.372266 4 H s + 43 0.362970 10 C py 36 -0.350163 8 H s + 4 -0.328009 1 C py 32 0.314254 6 C py + + + center of mass + -------------- + x = -0.00938632 y = 0.04860034 z = 0.05235731 + + moments of inertia (a.u.) + ------------------ + 200.627815566228 -3.991925656367 18.637424058320 + -3.991925656367 213.845340583725 -0.013460093125 + 18.637424058320 -0.013460093125 387.959009538774 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023310 0.162902 0.162902 -0.349115 + 1 0 1 0 -0.202415 -0.148203 -0.148203 0.093991 + 1 0 0 1 -0.076225 -0.696798 -0.696798 1.317371 + + 2 2 0 0 -18.860833 -75.205002 -75.205002 131.549172 + 2 1 1 0 0.056105 -1.216861 -1.216861 2.489827 + 2 1 0 1 -0.163423 5.844808 5.844808 -11.853039 + 2 0 2 0 -19.199168 -69.967190 -69.967190 120.735213 + 2 0 1 1 -0.162126 0.030763 0.030763 -0.223652 + 2 0 0 2 -20.858179 -16.665411 -16.665411 12.472643 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451485 -1.244030 0.272559 0.000336 -0.001378 -0.000437 + 2 C -0.012714 0.255504 0.161692 -0.000022 0.000211 0.003014 + 3 H -2.749222 -2.246711 -1.526207 -0.000593 -0.001095 -0.000614 + 4 H -4.071139 -0.009206 0.602653 0.001778 0.000051 -0.000868 + 5 H -2.373559 -2.692789 1.754593 0.000280 -0.001447 -0.001178 + 6 C 2.324443 -1.336831 -0.198885 -0.000308 0.000732 0.001094 + 7 H 2.448340 -2.863484 1.192206 0.000510 0.001235 0.000027 + 8 H 4.058730 -0.215853 -0.115877 0.000418 -0.000452 0.000480 + 9 H 2.146074 -2.162411 -2.085965 -0.005819 0.006408 0.001985 + 10 C 0.110465 2.767136 0.034682 0.000980 -0.000277 -0.000532 + 11 H -1.561450 3.948444 0.111970 0.000071 -0.001362 -0.000766 + 12 H 1.928862 3.685325 -0.236288 0.002367 -0.002625 -0.002206 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37108597168543 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 817.4 + Time prior to 1st pass: 817.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.784D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3619671916 -2.76D+02 1.92D-04 8.33D-05 818.2 + d= 0,ls=0.0,diis 2 -156.3619852402 -1.80D-05 3.89D-05 1.15D-06 818.5 + d= 0,ls=0.0,diis 3 -156.3619853165 -7.63D-08 1.84D-05 1.44D-06 818.8 + d= 0,ls=0.0,diis 4 -156.3619854980 -1.81D-07 4.77D-06 6.45D-08 819.1 + d= 0,ls=0.0,diis 5 -156.3619855048 -6.84D-09 1.74D-06 1.33D-08 819.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3619855066 -1.77D-09 2.85D-07 1.05D-10 819.7 + d= 0,ls=0.0,diis 7 -156.3619855066 -1.91D-11 7.91D-08 4.99D-12 820.0 + + + Total DFT energy = -156.361985506627 + One electron energy = -446.131310947378 + Coulomb energy = 194.341289251459 + Exchange-Corr. energy = -24.602335252330 + Nuclear repulsion energy = 120.030371441622 + + Numeric. integr. density = 31.999982718073 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009859D+01 + MO Center= 5.6D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985175 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.090696D-01 + MO Center= 5.7D-02, 4.6D-02, 4.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.339758 2 C s 30 0.252353 6 C s + 6 0.222431 1 C s 45 0.185756 10 C s + 11 0.168582 2 C s 10 -0.162112 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.917093D-01 + MO Center= -4.9D-01, -5.4D-01, 7.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535565 1 C s 30 -0.355669 6 C s + 1 -0.175593 1 C s 2 0.166219 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.771948D-01 + MO Center= 3.5D-01, 3.8D-01, -1.7D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413014 10 C s 30 0.399876 6 C s + 13 -0.194190 2 C py 41 -0.169224 10 C s + 40 0.161635 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.171426D-01 + MO Center= 4.1D-02, 4.2D-01, 3.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477000 2 C s 45 -0.285082 10 C s + 43 -0.203281 10 C py 30 -0.201516 6 C s + 6 -0.186691 1 C s 27 -0.150536 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.529026D-01 + MO Center= 3.8D-02, 3.7D-01, 6.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.256277 10 C px 12 0.192483 2 C px + 28 0.185377 6 C py 46 0.165517 10 C px + 49 -0.160621 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.443244D-01 + MO Center= 3.3D-03, 1.1D-01, 8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.214631 2 C py 27 0.209656 6 C px + 43 -0.202111 10 C py 3 -0.174301 1 C px + 21 0.152955 4 H s 36 0.151141 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.357654D-01 + MO Center= 9.6D-02, -5.7D-01, -6.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.259139 6 C pz 5 0.201116 1 C pz + 33 0.184846 6 C pz 38 -0.177992 9 H s + 39 -0.159279 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.872895D-01 + MO Center= -4.6D-01, -8.1D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306927 1 C pz 9 0.245198 1 C pz + 29 -0.220345 6 C pz 19 -0.209182 3 H s + 20 -0.196556 3 H s 33 -0.177226 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.719208D-01 + MO Center= -5.1D-01, -1.1D-02, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.277927 1 C py 8 0.219071 1 C py + 42 0.201395 10 C px 21 0.171617 4 H s + 23 -0.170652 5 H s 24 -0.167225 5 H s + 22 0.158225 4 H s 51 0.154971 12 H s + 52 0.152716 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.614545D-01 + MO Center= 6.5D-01, -3.0D-01, 7.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.267696 6 C py 13 -0.237300 2 C py + 32 0.215533 6 C py 43 0.209463 10 C py + 36 0.184740 8 H s 37 0.184483 8 H s + 35 -0.158871 7 H s 34 -0.150547 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.305527D-01 + MO Center= 3.9D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.292418 2 C px 3 -0.226123 1 C px + 27 -0.221191 6 C px 16 0.205543 2 C px + 7 -0.186102 1 C px 31 -0.174342 6 C px + 42 -0.169510 10 C px 50 0.163360 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.376054D-01 + MO Center= 2.9D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371597 10 C pz 44 0.345210 10 C pz + 18 0.318415 2 C pz 14 0.307718 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.309108D-02 + MO Center= -3.3D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.617208 2 C pz 48 -0.620089 10 C pz + 20 0.403163 3 H s 14 0.371520 2 C pz + 39 0.350220 9 H s 44 -0.327872 10 C pz + 6 -0.159177 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172232D-01 + MO Center= 4.8D-02, -4.2D-01, 1.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.246689 1 C s 30 1.176839 6 C s + 24 -0.727957 5 H s 35 -0.657624 7 H s + 39 -0.629121 9 H s 37 -0.623866 8 H s + 22 -0.613084 4 H s 45 0.599329 10 C s + 20 -0.580420 3 H s 52 -0.565389 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.587209D-01 + MO Center= 4.4D-01, -2.3D-01, 9.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.932163 8 H s 35 -0.714404 7 H s + 32 -0.700958 6 C py 52 0.698952 12 H s + 8 -0.693072 1 C py 22 0.690512 4 H s + 24 -0.655103 5 H s 39 -0.581456 9 H s + 45 -0.507369 10 C s 31 -0.486633 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694313D-01 + MO Center= -3.9D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.153846 11 H s 46 0.793943 10 C px + 22 0.749170 4 H s 52 -0.726091 12 H s + 7 0.677428 1 C px 35 0.464690 7 H s + 31 0.414460 6 C px 24 -0.404742 5 H s + 16 0.361254 2 C px 37 -0.358342 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.797015D-01 + MO Center= -1.5D-01, 3.9D-02, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.050453 10 C s 52 -0.850040 12 H s + 20 0.822076 3 H s 39 0.717746 9 H s + 6 -0.704230 1 C s 22 0.692429 4 H s + 35 -0.629981 7 H s 33 0.619083 6 C pz + 9 0.595971 1 C pz 50 -0.543793 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.839274D-01 + MO Center= -7.8D-02, -8.8D-01, -1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.717907 1 C s 30 -1.609786 6 C s + 39 1.051969 9 H s 24 -0.908127 5 H s + 20 -0.745103 3 H s 37 0.674814 8 H s + 22 -0.661472 4 H s 35 0.525007 7 H s + 33 0.367414 6 C pz 16 0.313815 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.036599D-01 + MO Center= -8.6D-02, 1.7D-01, 9.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.379476 10 C s 50 -0.894652 11 H s + 30 -0.844787 6 C s 9 -0.778375 1 C pz + 20 -0.755837 3 H s 52 -0.696277 12 H s + 24 0.658881 5 H s 37 0.662150 8 H s + 35 0.626858 7 H s 33 -0.577072 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.084560D-01 + MO Center= -2.2D-02, -9.7D-01, -1.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.065292 3 H s 39 -0.971674 9 H s + 35 0.962712 7 H s 33 -0.911971 6 C pz + 9 0.906137 1 C pz 24 -0.663185 5 H s + 30 -0.515903 6 C s 22 -0.513059 4 H s + 37 0.494868 8 H s 15 0.339057 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.334126D-01 + MO Center= 2.5D-02, 7.5D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.951061 4 H s 32 0.948939 6 C py + 37 -0.941476 8 H s 50 -0.849610 11 H s + 24 -0.792713 5 H s 35 0.774618 7 H s + 8 -0.767352 1 C py 46 -0.652814 10 C px + 52 0.651203 12 H s 15 -0.601883 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.578375D-01 + MO Center= -1.2D-01, -3.3D-01, 1.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.831048 2 C s 6 -1.144661 1 C s + 31 1.099339 6 C px 30 -1.029206 6 C s + 7 -0.940189 1 C px 45 -0.741457 10 C s + 17 -0.683250 2 C py 8 -0.664502 1 C py + 37 -0.444183 8 H s 47 0.399628 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.443571D-01 + MO Center= 1.5D-01, 2.4D-01, 1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.289008 2 C px 46 -1.454495 10 C px + 30 -1.178452 6 C s 52 1.181276 12 H s + 6 1.039945 1 C s 50 -1.041958 11 H s + 31 0.999800 6 C px 8 0.941375 1 C py + 32 -0.945158 6 C py 7 0.855129 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.185584D-01 + MO Center= 4.5D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079230 2 C py 45 -2.945724 10 C s + 47 2.765236 10 C py 15 2.287745 2 C s + 7 0.888798 1 C px 31 -0.808897 6 C px + 37 0.584289 8 H s 6 0.560775 1 C s + 22 0.531989 4 H s 32 -0.390508 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.528235D-01 + MO Center= -1.1D-01, -4.6D-01, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.601922 6 C px 8 0.585555 1 C py + 27 -0.454700 6 C px 43 0.383898 10 C py + 7 -0.368904 1 C px 21 -0.370196 4 H s + 3 0.359898 1 C px 4 -0.352366 1 C py + 36 -0.336289 8 H s 23 0.290184 5 H s + + + center of mass + -------------- + x = -0.02181176 y = 0.06462192 z = 0.10512038 + + moments of inertia (a.u.) + ------------------ + 198.867991545763 -8.491748247529 17.011772852372 + -8.491748247529 211.601857419993 3.202880224471 + 17.011772852372 3.202880224471 383.530182783475 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.036743 0.367959 0.367959 -0.772660 + 1 0 1 0 -0.204093 -0.434132 -0.434132 0.664171 + 1 0 0 1 -0.131060 -1.428174 -1.428174 2.725289 + + 2 2 0 0 -18.876753 -74.353236 -74.353236 129.829720 + 2 1 1 0 0.149446 -2.673110 -2.673110 5.495666 + 2 1 0 1 -0.080848 5.375853 5.375853 -10.832553 + 2 0 2 0 -19.399307 -69.311648 -69.311648 119.223989 + 2 0 1 1 -0.379698 1.008538 1.008538 -2.396773 + 2 0 0 2 -20.848942 -16.791499 -16.791499 12.734055 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.447749 -1.277493 0.307020 0.001097 -0.002605 -0.002186 + 2 C -0.035942 0.275134 0.316987 0.001180 -0.001252 0.001882 + 3 H -2.788877 -2.083777 -1.589461 -0.002404 -0.003130 -0.002342 + 4 H -4.059620 -0.095797 0.801834 0.004308 0.000744 -0.001398 + 5 H -2.320024 -2.892098 1.604124 0.000754 -0.003039 -0.001969 + 6 C 2.302884 -1.271669 -0.123965 0.000501 0.000253 0.003581 + 7 H 2.373308 -3.004692 1.010305 0.001251 0.000551 0.005724 + 8 H 4.059380 -0.213927 0.139229 0.001588 -0.001132 0.000185 + 9 H 2.006103 -1.610212 -2.141143 -0.016382 0.018767 0.004335 + 10 C 0.106204 2.770161 0.028545 0.002400 -0.001655 -0.004364 + 11 H -1.548002 3.970113 0.044194 0.000925 -0.003238 0.000529 + 12 H 1.952692 3.617762 -0.315318 0.004781 -0.004264 -0.003978 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.08 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36198550662678 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 820.6 + Time prior to 1st pass: 820.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3255271851 -2.77D+02 1.70D-04 4.72D-05 821.6 + d= 0,ls=0.0,diis 2 -156.3255356985 -8.51D-06 7.03D-05 5.65D-06 821.9 + d= 0,ls=0.0,diis 3 -156.3255357385 -4.00D-08 3.55D-05 5.67D-06 822.2 + d= 0,ls=0.0,diis 4 -156.3255364515 -7.13D-07 7.29D-06 2.42D-07 822.5 + d= 0,ls=0.0,diis 5 -156.3255364818 -3.03D-08 1.62D-06 5.33D-09 822.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3255364826 -8.31D-10 3.24D-07 1.73D-10 823.1 + d= 0,ls=0.0,diis 7 -156.3255364827 -2.58D-11 1.49D-07 1.87D-11 823.4 + + + Total DFT energy = -156.325536482666 + One electron energy = -446.951773844065 + Coulomb energy = 194.728532617815 + Exchange-Corr. energy = -24.589758756847 + Nuclear repulsion energy = 120.487463500430 + + Numeric. integr. density = 32.000023794795 + + Total iterative time = 2.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009396D+01 + MO Center= 5.0D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985395 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.205774D-01 + MO Center= 1.1D-01, 4.6D-02, 2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.367082 2 C s 30 0.256363 6 C s + 6 0.194325 1 C s 10 -0.163512 2 C s + 11 0.163053 2 C s 45 0.162566 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.954940D-01 + MO Center= -6.5D-01, -5.1D-01, 1.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.557978 1 C s 30 -0.304473 6 C s + 1 -0.182481 1 C s 2 0.172513 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.737227D-01 + MO Center= 3.6D-01, 4.6D-01, 1.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422743 10 C s 30 0.400653 6 C s + 13 -0.197282 2 C py 41 -0.170608 10 C s + 40 0.163987 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.174976D-01 + MO Center= 2.0D-01, 2.8D-01, 6.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.478254 2 C s 45 -0.284210 10 C s + 30 -0.243492 6 C s 43 -0.186193 10 C py + 6 -0.182757 1 C s 27 -0.164438 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.646948D-01 + MO Center= 2.3D-01, -1.9D-01, 7.9D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.178674 10 C px 29 0.172018 6 C pz + 28 -0.161342 6 C py 34 0.155784 7 H s + 12 -0.153385 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.455360D-01 + MO Center= -1.0D-02, 2.2D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.221863 10 C py 13 0.218924 2 C py + 27 0.188905 6 C px 3 -0.184481 1 C px + 45 -0.158578 10 C s 17 0.156449 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.328781D-01 + MO Center= -2.2D-01, 1.7D-02, 1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206261 10 C px 5 0.176650 1 C pz + 29 0.170540 6 C pz 23 0.152590 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.929080D-01 + MO Center= -7.0D-01, -5.4D-01, -9.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295232 1 C pz 9 0.235741 1 C pz + 19 -0.210360 3 H s 20 -0.198579 3 H s + 29 -0.160486 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735051D-01 + MO Center= -3.5D-01, 6.3D-02, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.262433 1 C py 42 0.223937 10 C px + 8 0.206467 1 C py 23 -0.183958 5 H s + 24 -0.179746 5 H s 51 0.167769 12 H s + 46 0.162365 10 C px 52 0.162882 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.562695D-01 + MO Center= 4.7D-01, -3.6D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.215616 6 C py 3 0.211183 1 C px + 13 -0.202474 2 C py 37 0.199577 8 H s + 36 0.188234 8 H s 32 0.172674 6 C py + 43 0.164522 10 C py 7 0.160121 1 C px + 27 0.158208 6 C px 35 -0.152455 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.239376D-01 + MO Center= 1.8D-01, 6.3D-02, 2.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.271507 2 C px 16 0.204885 2 C px + 27 -0.190290 6 C px 28 0.177738 6 C py + 3 -0.176129 1 C px 29 0.159911 6 C pz + 50 0.153460 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.250524D-01 + MO Center= 1.2D-01, 6.6D-01, -5.4D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375977 10 C pz 44 0.343414 10 C pz + 18 0.316210 2 C pz 14 0.284310 2 C pz + 33 -0.170955 6 C pz 29 -0.167988 6 C pz + 39 0.150019 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.022551D-02 + MO Center= -7.8D-02, 5.4D-01, 1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.655515 2 C pz 48 -0.595172 10 C pz + 20 0.448462 3 H s 39 0.379792 9 H s + 14 0.375214 2 C pz 44 -0.308388 10 C pz + 6 -0.211819 1 C s 9 0.161815 1 C pz + 37 -0.159208 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.077389D-01 + MO Center= 3.1D-01, -6.0D-01, -1.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.188708 6 C s 6 1.016026 1 C s + 39 -0.860829 9 H s 35 -0.707695 7 H s + 24 -0.698385 5 H s 20 -0.486093 3 H s + 45 0.463652 10 C s 52 -0.456054 12 H s + 37 -0.432994 8 H s 15 0.419297 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.501455D-01 + MO Center= 2.9D-01, 1.2D-01, 2.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.942811 4 H s 37 0.881495 8 H s + 6 -0.776922 1 C s 39 -0.740035 9 H s + 52 0.671357 12 H s 45 -0.584927 10 C s + 32 -0.502797 6 C py 31 -0.482361 6 C px + 33 -0.464117 6 C pz 35 -0.453176 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.661450D-01 + MO Center= 2.5D-01, 1.8D-01, 3.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.007456 11 H s 35 0.873180 7 H s + 39 -0.678676 9 H s 33 -0.652281 6 C pz + 37 -0.629343 8 H s 46 0.630661 10 C px + 32 0.520560 6 C py 52 -0.502027 12 H s + 7 0.451250 1 C px 22 0.386872 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.713110D-01 + MO Center= -3.6D-01, -1.2D-01, 4.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.977013 5 H s 52 0.905140 12 H s + 22 -0.828507 4 H s 39 -0.703309 9 H s + 30 0.673781 6 C s 7 -0.627175 1 C px + 45 -0.542830 10 C s 8 0.518000 1 C py + 46 -0.511232 10 C px 9 -0.453475 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.792964D-01 + MO Center= -5.9D-01, -6.2D-01, -6.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.858201 1 C s 20 -1.089532 3 H s + 24 -0.979381 5 H s 30 -0.967198 6 C s + 45 -0.635785 10 C s 37 0.517014 8 H s + 35 0.511499 7 H s 52 0.478553 12 H s + 50 0.472269 11 H s 22 -0.459406 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.007017D-01 + MO Center= 9.0D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.435791 6 C s 45 -1.281933 10 C s + 37 -1.081914 8 H s 50 0.908846 11 H s + 35 -0.901417 7 H s 52 0.730060 12 H s + 33 0.676400 6 C pz 15 -0.427209 2 C s + 17 0.402109 2 C py 39 0.395029 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092354D-01 + MO Center= -1.0D+00, -5.0D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.315822 3 H s 9 1.166638 1 C pz + 22 -0.933916 4 H s 45 -0.757339 10 C s + 24 -0.631506 5 H s 39 -0.552415 9 H s + 15 0.490102 2 C s 50 0.443370 11 H s + 35 0.420428 7 H s 18 -0.397849 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.349491D-01 + MO Center= -7.1D-02, 3.9D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.977898 11 H s 32 0.961546 6 C py + 35 0.921469 7 H s 24 -0.880320 5 H s + 22 0.832921 4 H s 8 -0.740247 1 C py + 37 -0.726341 8 H s 46 -0.690422 10 C px + 52 0.606267 12 H s 30 0.569471 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.569774D-01 + MO Center= -2.1D-01, -3.5D-01, 8.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.778412 2 C s 6 -1.187955 1 C s + 31 1.102990 6 C px 7 -0.926538 1 C px + 30 -0.928331 6 C s 8 -0.723968 1 C py + 17 -0.683299 2 C py 45 -0.685419 10 C s + 37 -0.511744 8 H s 47 0.411348 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.381764D-01 + MO Center= 2.0D-01, 2.9D-01, 1.5D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.215124 2 C px 46 -1.442383 10 C px + 30 -1.241840 6 C s 52 1.197621 12 H s + 31 1.052087 6 C px 50 -1.031349 11 H s + 6 0.995664 1 C s 8 0.910096 1 C py + 32 -0.895740 6 C py 7 0.784867 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.052800D-01 + MO Center= 4.6D-02, 1.1D+00, 9.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.991975 2 C py 45 -2.933173 10 C s + 47 2.654073 10 C py 15 2.290146 2 C s + 7 0.851069 1 C px 31 -0.735843 6 C px + 6 0.563422 1 C s 37 0.551110 8 H s + 48 -0.515897 10 C pz 22 0.435249 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.497084D-01 + MO Center= -5.9D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.696300 6 C px 8 0.590065 1 C py + 27 -0.446224 6 C px 7 -0.422633 1 C px + 3 0.416593 1 C px 21 -0.350788 4 H s + 43 0.344479 10 C py 36 -0.335013 8 H s + 15 0.327627 2 C s 4 -0.311595 1 C py + + + center of mass + -------------- + x = -0.02979764 y = 0.09074141 z = 0.12266644 + + moments of inertia (a.u.) + ------------------ + 196.466478377289 -11.571277817048 13.814529518274 + -11.571277817048 209.983202231778 8.268437641392 + 13.814529518274 8.268437641392 379.718064031327 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.078768 0.542799 0.542799 -1.164366 + 1 0 1 0 -0.208844 -0.972532 -0.972532 1.736220 + 1 0 0 1 -0.100531 -1.696848 -1.696848 3.293165 + + 2 2 0 0 -18.979948 -73.690250 -73.690250 128.400552 + 2 1 1 0 0.329821 -3.785998 -3.785998 7.901817 + 2 1 0 1 0.169391 4.379004 4.379004 -8.588618 + 2 0 2 0 -19.710983 -68.578841 -68.578841 117.446699 + 2 0 1 1 -0.663279 2.486521 2.486521 -5.636320 + 2 0 0 2 -20.957506 -16.786182 -16.786182 12.614859 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.440224 -1.291563 0.306684 0.002202 -0.004555 -0.005164 + 2 C -0.046934 0.297120 0.390136 0.007229 -0.009169 -0.013316 + 3 H -2.889767 -1.946712 -1.629229 -0.004845 -0.004532 -0.003599 + 4 H -4.001799 -0.134718 0.971968 0.007794 0.001728 -0.001571 + 5 H -2.261707 -3.001964 1.468293 0.000933 -0.003759 -0.002198 + 6 C 2.309314 -1.220751 -0.056410 0.006547 -0.008403 0.010331 + 7 H 2.350653 -3.057176 0.952844 0.003766 -0.004367 0.021784 + 8 H 4.074061 -0.203945 0.304757 0.003726 -0.001852 0.000788 + 9 H 1.664254 -0.862607 -2.056795 -0.042276 0.049302 0.007321 + 10 C 0.094347 2.775814 -0.042723 0.004592 -0.003380 -0.016189 + 11 H -1.553690 3.961479 0.040740 0.003895 -0.006664 0.005147 + 12 H 1.954605 3.618148 -0.345540 0.006439 -0.004349 -0.003335 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32553648266634 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 824.1 + Time prior to 1st pass: 824.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.819D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2315939915 -2.76D+02 2.88D-04 6.94D-05 824.7 + d= 0,ls=0.0,diis 2 -156.2316099023 -1.59D-05 1.13D-04 3.50D-06 825.0 + d= 0,ls=0.0,diis 3 -156.2316083665 1.54D-06 6.68D-05 1.52D-05 825.3 + d= 0,ls=0.0,diis 4 -156.2316106220 -2.26D-06 9.96D-06 9.94D-08 825.6 + d= 0,ls=0.0,diis 5 -156.2316106340 -1.20D-08 3.49D-06 4.21D-08 825.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2316106395 -5.50D-09 1.27D-06 1.30D-09 826.1 + d= 0,ls=0.0,diis 7 -156.2316106397 -2.60D-10 5.84D-07 2.33D-10 826.4 + + + Total DFT energy = -156.231610639731 + One electron energy = -446.244596918856 + Coulomb energy = 194.275645506040 + Exchange-Corr. energy = -24.527748330491 + Nuclear repulsion energy = 120.265089103577 + + Numeric. integr. density = 31.999983834808 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009070D+01 + MO Center= 5.0D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985555 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.428191D-01 + MO Center= 1.3D-01, 5.3D-02, -3.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450152 2 C s 30 0.187915 6 C s + 10 -0.173439 2 C s 6 0.167590 1 C s + 11 0.163704 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.033526D-01 + MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574568 1 C s 30 -0.203293 6 C s + 1 -0.188614 1 C s 2 0.178780 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661906D-01 + MO Center= 4.3D-01, 4.1D-01, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413196 10 C s 30 0.403379 6 C s + 13 -0.201079 2 C py 41 -0.162143 10 C s + 40 0.158221 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307990D-01 + MO Center= 4.8D-01, 1.1D-01, 8.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459812 2 C s 30 -0.328612 6 C s + 45 -0.300513 10 C s 6 -0.163866 1 C s + 27 -0.159561 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.761106D-01 + MO Center= -1.3D-01, -1.5D-01, 8.2D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.177932 2 C px 42 0.170750 10 C px + 15 -0.167849 2 C s 3 -0.152068 1 C px + 28 0.152172 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.492392D-01 + MO Center= -5.4D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207392 2 C py 43 -0.200773 10 C py + 27 0.192464 6 C px 45 -0.186446 10 C s + 4 0.180542 1 C py 17 0.167800 2 C py + 3 -0.157076 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.315166D-01 + MO Center= -6.2D-01, -2.2D-01, 4.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279973 1 C pz 9 0.220735 1 C pz + 19 -0.154987 3 H s 42 0.153400 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.842832D-01 + MO Center= -5.5D-01, 7.9D-04, 6.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233787 10 C py 13 0.223859 2 C py + 4 -0.202385 1 C py 21 -0.175617 4 H s + 22 -0.171473 4 H s 8 -0.160170 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.759478D-01 + MO Center= 9.0D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245901 10 C px 4 0.185256 1 C py + 46 0.179389 10 C px 28 -0.178256 6 C py + 51 0.152580 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.594858D-01 + MO Center= 1.9D-01, -1.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.215589 1 C px 7 0.169085 1 C px + 37 0.168286 8 H s 28 0.161642 6 C py + 13 -0.157747 2 C py 12 -0.155356 2 C px + 36 0.153824 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.390640D-01 + MO Center= 1.1D-01, -6.0D-02, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.235902 2 C px 39 -0.192064 9 H s + 27 -0.177693 6 C px 14 0.175069 2 C pz + 16 0.175391 2 C px 28 0.156942 6 C py + 18 0.151902 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.760344D-01 + MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.428732 10 C pz 33 0.390307 6 C pz + 44 -0.340320 10 C pz 29 0.291709 6 C pz + 18 -0.193993 2 C pz 30 -0.174893 6 C s + 39 -0.172844 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.114855D-02 + MO Center= 2.8D-01, 3.4D-01, -9.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.578267 2 C pz 48 -0.544576 10 C pz + 30 0.471022 6 C s 33 -0.388755 6 C pz + 14 0.323528 2 C pz 44 -0.299794 10 C pz + 45 0.300766 10 C s 20 0.267008 3 H s + 29 -0.222235 6 C pz 35 -0.209813 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.525497D-02 + MO Center= 4.0D-01, -2.2D-01, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.223232 9 H s 18 0.519366 2 C pz + 30 -0.510829 6 C s 20 0.451078 3 H s + 33 0.360449 6 C pz 6 -0.329262 1 C s + 15 -0.309082 2 C s 14 0.236769 2 C pz + 38 0.228440 9 H s 35 0.205364 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.284908D-01 + MO Center= -3.3D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.378360 1 C s 22 -0.853336 4 H s + 24 -0.851424 5 H s 52 -0.655652 12 H s + 37 -0.651293 8 H s 45 0.599161 10 C s + 30 0.538609 6 C s 47 0.502314 10 C py + 50 -0.486366 11 H s 35 -0.477156 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.606178D-01 + MO Center= 1.6D-01, -7.3D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.090922 7 H s 32 0.822876 6 C py + 37 -0.790532 8 H s 8 0.777382 1 C py + 24 0.780553 5 H s 22 -0.707545 4 H s + 6 0.553163 1 C s 15 -0.403924 2 C s + 33 -0.368977 6 C pz 52 -0.314483 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.644999D-01 + MO Center= -7.0D-01, 2.4D-01, 2.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.918127 4 H s 50 0.900758 11 H s + 24 -0.855932 5 H s 7 0.803378 1 C px + 52 -0.763038 12 H s 46 0.711272 10 C px + 8 -0.478885 1 C py 6 0.468115 1 C s + 30 -0.369373 6 C s 16 0.363462 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.765758D-01 + MO Center= -2.7D-01, -2.3D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.651763 1 C s 20 -1.153841 3 H s + 30 -0.777667 6 C s 52 0.774676 12 H s + 37 0.730106 8 H s 45 -0.712484 10 C s + 24 -0.662712 5 H s 22 -0.530420 4 H s + 35 0.435777 7 H s 31 -0.400730 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.986234D-01 + MO Center= 7.3D-01, -1.0D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.716942 6 C s 37 -1.009493 8 H s + 45 -1.007981 10 C s 35 -0.956882 7 H s + 50 0.706218 11 H s 52 0.661343 12 H s + 15 -0.649254 2 C s 20 -0.597554 3 H s + 9 -0.516869 1 C pz 33 0.381461 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.058297D-01 + MO Center= -9.2D-01, 1.5D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.372438 10 C s 20 -1.185492 3 H s + 9 -1.083203 1 C pz 50 -0.856735 11 H s + 22 0.779765 4 H s 24 0.655755 5 H s + 52 -0.651954 12 H s 15 -0.495619 2 C s + 18 0.440248 2 C pz 39 0.395648 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.402853D-01 + MO Center= -3.2D-01, 1.0D-02, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.497066 2 C s 7 -0.982038 1 C px + 6 -0.960272 1 C s 50 0.897562 11 H s + 30 -0.799227 6 C s 45 -0.754049 10 C s + 31 0.749232 6 C px 46 0.667558 10 C px + 24 0.560223 5 H s 17 -0.507961 2 C py + + Vector 26 Occ=0.000000D+00 E= 2.436823D-01 + MO Center= 2.1D-01, -8.1D-02, 2.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.238679 2 C s 35 1.001543 7 H s + 37 -1.000382 8 H s 8 -0.921487 1 C py + 32 0.810720 6 C py 22 0.787139 4 H s + 6 -0.702505 1 C s 52 0.695940 12 H s + 50 -0.685214 11 H s 24 -0.599653 5 H s + + Vector 27 Occ=0.000000D+00 E= 3.436642D-01 + MO Center= 3.2D-01, 1.8D-01, 6.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.303315 2 C px 30 -1.349921 6 C s + 46 -1.335157 10 C px 32 -1.193414 6 C py + 15 1.086344 2 C s 31 1.040374 6 C px + 52 1.021018 12 H s 50 -0.995359 11 H s + 6 0.938006 1 C s 7 0.850005 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.949525D-01 + MO Center= 1.4D-01, 9.2D-01, -2.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.824070 2 C py 45 -2.433281 10 C s + 47 2.346545 10 C py 15 1.566892 2 C s + 31 -1.148650 6 C px 37 0.738830 8 H s + 7 0.704433 1 C px 30 0.674884 6 C s + 52 -0.488742 12 H s 48 -0.475905 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.449885D-01 + MO Center= -1.6D-01, -4.2D-01, 2.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.498869 1 C px 8 -0.493235 1 C py + 31 -0.455326 6 C px 47 0.439600 10 C py + 3 -0.435069 1 C px 43 -0.408732 10 C py + 27 0.391206 6 C px 21 0.367318 4 H s + 32 -0.334921 6 C py 39 0.305419 9 H s + + + center of mass + -------------- + x = -0.01163561 y = 0.06844060 z = 0.10418970 + + moments of inertia (a.u.) + ------------------ + 196.304235498884 -10.612067691628 7.171249826044 + -10.612067691628 212.504454669431 18.849516979102 + 7.171249826044 18.849516979102 381.714023787196 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.257370 0.327183 0.327183 -0.911736 + 1 0 1 0 -0.236224 -0.841994 -0.841994 1.447764 + 1 0 0 1 -0.047865 -1.467003 -1.467003 2.886141 + + 2 2 0 0 -19.283945 -74.188084 -74.188084 129.092224 + 2 1 1 0 0.747945 -3.621832 -3.621832 7.991608 + 2 1 0 1 0.183419 2.348478 2.348478 -4.513537 + 2 0 2 0 -20.413251 -68.627168 -68.627168 116.841085 + 2 0 1 1 -0.685887 5.654469 5.654469 -11.994826 + 2 0 0 2 -21.117231 -16.907566 -16.907566 12.697900 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.439142 -1.300419 0.299536 0.001663 -0.003776 -0.003367 + 2 C 0.020716 0.215860 0.280456 0.012786 -0.021259 -0.005806 + 3 H -2.986644 -1.917278 -1.611946 -0.003535 -0.002235 -0.002848 + 4 H -3.939208 -0.098017 1.035598 0.004145 0.000893 -0.001570 + 5 H -2.265696 -3.002893 1.465226 -0.000237 -0.002507 -0.001596 + 6 C 2.368273 -1.273485 0.123680 0.003674 -0.005498 0.025205 + 7 H 2.392500 -3.129392 1.074573 0.003859 -0.004396 0.021011 + 8 H 4.114379 -0.202223 0.295217 0.001942 -0.000159 -0.001557 + 9 H 1.119672 -0.145504 -2.038383 -0.042377 0.056631 -0.010902 + 10 C 0.094929 2.757480 -0.211081 0.006926 -0.007318 -0.026678 + 11 H -1.559296 3.895023 0.044865 0.006591 -0.006314 0.008103 + 12 H 1.943906 3.651430 -0.334556 0.004563 -0.004064 0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23161063973137 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 827.1 + Time prior to 1st pass: 827.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.822D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2294317230 -2.76D+02 2.97D-04 7.01D-05 828.3 + d= 0,ls=0.0,diis 2 -156.2294475635 -1.58D-05 1.31D-04 4.83D-06 828.6 + d= 0,ls=0.0,diis 3 -156.2294452130 2.35D-06 7.98D-05 2.19D-05 828.9 + d= 0,ls=0.0,diis 4 -156.2294484902 -3.28D-06 1.06D-05 1.11D-07 829.2 + d= 0,ls=0.0,diis 5 -156.2294485039 -1.37D-08 3.68D-06 4.58D-08 829.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2294485100 -6.07D-09 1.26D-06 1.24D-09 829.8 + d= 0,ls=0.0,diis 7 -156.2294485102 -2.49D-10 5.72D-07 2.29D-10 830.0 + + + Total DFT energy = -156.229448510204 + One electron energy = -446.199708408646 + Coulomb energy = 194.251031217513 + Exchange-Corr. energy = -24.527208923278 + Nuclear repulsion energy = 120.246437604207 + + Numeric. integr. density = 31.999977188116 + + Total iterative time = 3.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009099D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985559 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.433848D-01 + MO Center= 1.1D-01, 8.8D-02, -4.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452754 2 C s 45 0.185137 10 C s + 10 -0.173759 2 C s 6 0.167388 1 C s + 11 0.163857 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.035934D-01 + MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574685 1 C s 45 -0.200426 10 C s + 1 -0.188729 1 C s 2 0.178922 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.659586D-01 + MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412452 6 C s 45 -0.403047 10 C s + 13 -0.176076 2 C py 26 0.161747 6 C s + 25 -0.157911 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.312713D-01 + MO Center= 3.3D-01, 3.8D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458990 2 C s 45 -0.330141 10 C s + 30 -0.302169 6 C s 43 -0.184052 10 C py + 6 -0.162893 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.763517D-01 + MO Center= -2.1D-01, -2.4D-02, -1.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187360 1 C px 15 0.169555 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.493598D-01 + MO Center= 4.9D-02, -5.8D-02, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221764 1 C py 27 0.199627 6 C px + 30 0.186158 6 C s 42 -0.164600 10 C px + 8 0.157431 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.317519D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260241 1 C pz 9 0.206182 1 C pz + 28 0.178139 6 C py 19 -0.155598 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.838380D-01 + MO Center= -3.0D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.190869 1 C pz 27 0.178801 6 C px + 23 0.177097 5 H s 24 0.173144 5 H s + 28 -0.169007 6 C py 12 -0.163343 2 C px + 43 -0.159624 10 C py 9 0.155300 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.760491D-01 + MO Center= 1.6D-01, 8.0D-02, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.229510 10 C px 28 0.211276 6 C py + 4 -0.190268 1 C py 46 -0.172596 10 C px + 32 0.157153 6 C py 8 -0.150426 1 C py + 36 0.150101 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.598979D-01 + MO Center= -4.3D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.225772 2 C px 3 0.221788 1 C px + 42 0.202024 10 C px 7 0.177030 1 C px + 27 0.173487 6 C px 52 0.163707 12 H s + 46 0.160067 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.400565D-01 + MO Center= 2.2D-03, 1.2D-01, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254698 2 C py 43 -0.199065 10 C py + 39 -0.191733 9 H s 17 0.189669 2 C py + 44 0.172526 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.742287D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.422496 6 C pz 48 -0.399900 10 C pz + 29 0.328081 6 C pz 44 -0.309949 10 C pz + 18 0.209479 2 C pz 45 0.173483 10 C s + 39 0.168176 9 H s 14 0.152218 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.963909D-02 + MO Center= 4.4D-01, 1.4D-01, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.528863 6 C pz 18 0.514418 2 C pz + 45 0.509583 10 C s 48 -0.425847 10 C pz + 30 0.313477 6 C s 14 0.294275 2 C pz + 29 -0.295230 6 C pz 39 -0.252538 9 H s + 44 -0.242265 10 C pz 20 0.222433 3 H s + + Vector 18 Occ=0.000000D+00 E= 3.445337D-02 + MO Center= 1.1D-01, 2.1D-01, -7.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.206841 9 H s 18 0.587257 2 C pz + 20 0.476332 3 H s 45 -0.443221 10 C s + 6 -0.325020 1 C s 15 -0.322744 2 C s + 48 0.301181 10 C pz 14 0.270759 2 C pz + 38 0.219199 9 H s 9 0.179311 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.282679D-01 + MO Center= -3.4D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.379238 1 C s 24 -0.857290 5 H s + 22 -0.852631 4 H s 37 -0.651806 8 H s + 52 -0.646815 12 H s 30 0.596598 6 C s + 45 0.545483 10 C s 47 0.532389 10 C py + 35 -0.486048 7 H s 50 -0.484999 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.609045D-01 + MO Center= -6.0D-01, 5.6D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.079147 11 H s 46 0.855806 10 C px + 22 0.794975 4 H s 52 -0.791286 12 H s + 24 -0.722647 5 H s 7 0.700611 1 C px + 6 0.555208 1 C s 8 -0.457383 1 C py + 15 -0.410943 2 C s 37 -0.307904 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.643299D-01 + MO Center= -2.1D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.908922 1 C py 35 0.910407 7 H s + 24 0.899188 5 H s 22 -0.860096 4 H s + 37 -0.751946 8 H s 32 0.679258 6 C py + 6 0.509639 1 C s 45 -0.368761 10 C s + 15 -0.356444 2 C s 50 0.322721 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.765519D-01 + MO Center= -3.1D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.646562 1 C s 20 -1.154138 3 H s + 37 0.789420 8 H s 45 -0.766390 10 C s + 52 0.730400 12 H s 30 -0.717832 6 C s + 22 -0.643376 4 H s 24 -0.545495 5 H s + 31 -0.445611 6 C px 50 0.428722 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.989957D-01 + MO Center= 2.9D-01, 7.3D-01, 3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.728342 10 C s 30 -1.022480 6 C s + 52 -1.013018 12 H s 50 -0.965114 11 H s + 35 0.708795 7 H s 37 0.672680 8 H s + 15 -0.630371 2 C s 20 -0.580484 3 H s + 9 -0.534551 1 C pz 17 -0.405900 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.056072D-01 + MO Center= -3.6D-01, -8.7D-01, 1.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.366159 6 C s 20 -1.192478 3 H s + 9 -1.097231 1 C pz 35 -0.850795 7 H s + 24 0.785124 5 H s 22 0.653460 4 H s + 37 -0.642771 8 H s 15 -0.515101 2 C s + 39 0.405855 9 H s 18 0.400394 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.398032D-01 + MO Center= -2.1D-01, -2.2D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.538238 2 C s 6 -0.985424 1 C s + 35 0.871872 7 H s 47 0.855712 10 C py + 45 -0.800137 10 C s 8 -0.793405 1 C py + 30 -0.762182 6 C s 7 -0.662484 1 C px + 31 0.613201 6 C px 22 0.537109 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.441486D-01 + MO Center= 2.9D-02, 3.1D-01, 2.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.146875 2 C s 46 1.031047 10 C px + 50 1.023269 11 H s 52 -1.008177 12 H s + 7 -0.843266 1 C px 24 0.779993 5 H s + 35 -0.716393 7 H s 37 0.712580 8 H s + 32 -0.666094 6 C py 6 -0.652684 1 C s + + Vector 27 Occ=0.000000D+00 E= 3.440176D-01 + MO Center= 2.9D-01, 2.2D-01, 6.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.722307 2 C py 16 1.534981 2 C px + 47 1.479893 10 C py 32 -1.430265 6 C py + 45 -1.350558 10 C s 7 1.133479 1 C px + 15 1.115665 2 C s 37 1.009869 8 H s + 35 -0.991361 7 H s 6 0.934599 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.946419D-01 + MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.398255 6 C s 16 2.238204 2 C px + 31 2.187070 6 C px 17 -1.760043 2 C py + 15 1.513899 2 C s 32 -0.977459 6 C py + 47 -0.860018 10 C py 8 0.825145 1 C py + 46 -0.801638 10 C px 52 0.746694 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.450228D-01 + MO Center= -4.5D-01, 7.7D-02, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625279 1 C py 46 -0.529100 10 C px + 4 -0.483727 1 C py 31 0.403622 6 C px + 42 0.401024 10 C px 23 0.369929 5 H s + 27 -0.368611 6 C px 9 -0.348263 1 C pz + 39 0.305599 9 H s 49 -0.274290 11 H s + + + center of mass + -------------- + x = 0.02043995 y = 0.01313732 z = 0.11246988 + + moments of inertia (a.u.) + ------------------ + 196.562122365335 -11.856757082796 -1.363584305762 + -11.856757082796 216.943399340836 33.420396874120 + -1.363584305762 33.420396874120 377.539865706620 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.332522 -0.070094 -0.070094 -0.192335 + 1 0 1 0 -0.117773 -0.165183 -0.165183 0.212593 + 1 0 0 1 -0.070387 -1.573127 -1.573127 3.075866 + + 2 2 0 0 -19.325827 -74.078719 -74.078719 128.831611 + 2 1 1 0 0.691685 -4.091851 -4.091851 8.875387 + 2 1 0 1 -0.418163 -0.357377 -0.357377 0.296591 + 2 0 2 0 -20.092271 -67.373847 -67.373847 114.655423 + 2 0 1 1 0.322645 10.300656 10.300656 -20.278668 + 2 0 0 2 -21.420809 -18.318246 -18.318246 15.215683 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.428970 -1.317947 0.301908 -0.001887 0.002394 -0.004095 + 2 C 0.138159 0.010785 0.304811 -0.010680 0.019782 -0.010753 + 3 H -2.996671 -1.899610 -1.613903 -0.003194 -0.002384 -0.002684 + 4 H -3.918809 -0.079672 1.031807 -0.001989 0.000525 -0.002086 + 5 H -2.292494 -3.009555 1.467588 0.002884 0.002513 -0.001804 + 6 C 2.382913 -1.287366 0.400356 0.000566 0.003447 -0.027892 + 7 H 2.444501 -3.176646 1.127610 -0.002539 0.009886 0.005842 + 8 H 4.118773 -0.193265 0.250054 -0.001088 0.005808 -0.001508 + 9 H 0.716471 0.562556 -2.142339 0.026216 -0.062851 0.007009 + 10 C 0.132952 2.682258 -0.468626 -0.005608 0.010813 0.021659 + 11 H -1.542415 3.816990 0.015794 -0.003609 0.009078 0.018140 + 12 H 1.927986 3.665421 -0.291444 0.000929 0.000988 -0.001829 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.22944851020384 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 830.7 + Time prior to 1st pass: 830.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.847D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3237654628 -2.77D+02 1.65D-04 4.42D-05 831.4 + d= 0,ls=0.0,diis 2 -156.3237734161 -7.95D-06 6.98D-05 5.65D-06 831.7 + d= 0,ls=0.0,diis 3 -156.3237734689 -5.28D-08 3.54D-05 5.54D-06 831.9 + d= 0,ls=0.0,diis 4 -156.3237741664 -6.97D-07 7.26D-06 2.43D-07 832.2 + d= 0,ls=0.0,diis 5 -156.3237741971 -3.07D-08 1.51D-06 4.30D-09 832.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3237741978 -6.84D-10 2.99D-07 1.36D-10 832.8 + d= 0,ls=0.0,diis 7 -156.3237741978 -2.20D-11 1.17D-07 1.22D-11 833.1 + + + Total DFT energy = -156.323774197793 + One electron energy = -446.901080571265 + Coulomb energy = 194.700228483728 + Exchange-Corr. energy = -24.587601997872 + Nuclear repulsion energy = 120.464679887616 + + Numeric. integr. density = 32.000023834130 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009391D+01 + MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985401 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.210055D-01 + MO Center= 8.6D-02, 9.5D-02, 1.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.368661 2 C s 45 0.256182 10 C s + 6 0.193238 1 C s 10 -0.163630 2 C s + 11 0.162922 2 C s 30 0.161514 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.956320D-01 + MO Center= -7.9D-01, -2.6D-01, 6.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558695 1 C s 45 -0.302740 10 C s + 1 -0.182726 1 C s 2 0.172753 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.736041D-01 + MO Center= 5.7D-01, 9.6D-02, 7.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423132 6 C s 45 -0.399726 10 C s + 26 0.170797 6 C s 25 -0.164170 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.177975D-01 + MO Center= 3.3D-01, 8.1D-02, 9.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477278 2 C s 30 -0.283980 6 C s + 45 -0.246204 10 C s 6 -0.181786 1 C s + 43 -0.179726 10 C py 27 -0.170072 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.651347D-01 + MO Center= -5.3D-02, 3.1D-01, -6.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.181028 10 C py 49 0.155256 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.456810D-01 + MO Center= 1.6D-01, -7.2D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.205030 1 C py 42 -0.193595 10 C px + 12 -0.190983 2 C px 27 0.178572 6 C px + 30 0.159525 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.324580D-01 + MO Center= -1.2D-01, -1.8D-01, 5.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.208976 6 C py 44 0.172736 10 C pz + 21 0.153798 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.928530D-01 + MO Center= -8.1D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.313913 1 C pz 9 0.250186 1 C pz + 19 -0.209719 3 H s 20 -0.198029 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735661D-01 + MO Center= -1.5D-01, -2.7D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.205308 1 C py 27 0.196099 6 C px + 3 0.187557 1 C px 21 -0.182325 4 H s + 22 -0.177945 4 H s 36 0.167682 8 H s + 8 -0.164692 1 C py 37 0.162657 8 H s + 42 -0.157548 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563362D-01 + MO Center= -8.0D-02, 6.1D-01, -2.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.254247 10 C px 12 0.242459 2 C px + 46 -0.205526 10 C px 3 -0.200537 1 C px + 52 -0.198732 12 H s 51 -0.187084 12 H s + 27 -0.160376 6 C px 7 -0.157644 1 C px + 50 0.151136 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.239348D-01 + MO Center= 1.4D-01, 1.5D-01, 1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299111 2 C py 44 0.219870 10 C pz + 17 0.218704 2 C py 43 -0.209700 10 C py + 48 0.181156 10 C pz 47 -0.158738 10 C py + 4 -0.155641 1 C py 35 0.152274 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.242013D-01 + MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.368823 6 C pz 29 0.334959 6 C pz + 18 0.330221 2 C pz 14 0.290056 2 C pz + 48 -0.180728 10 C pz 44 -0.179218 10 C pz + 39 0.151691 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.030264D-02 + MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.635220 2 C pz 33 -0.584874 6 C pz + 20 0.447911 3 H s 39 0.378782 9 H s + 14 0.368108 2 C pz 29 -0.295824 6 C pz + 6 -0.210764 1 C s 9 0.172909 1 C pz + 32 -0.160745 6 C py 52 -0.159555 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.069132D-01 + MO Center= -3.3D-01, 5.6D-01, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.189379 10 C s 6 0.998315 1 C s + 39 -0.881815 9 H s 50 -0.704834 11 H s + 22 -0.687896 4 H s 20 -0.484020 3 H s + 30 0.454239 6 C s 37 -0.444541 8 H s + 52 -0.420706 12 H s 15 0.417924 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.494336D-01 + MO Center= 2.5D-01, 1.7D-01, 8.6D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.953084 5 H s 52 0.872871 12 H s + 6 -0.809997 1 C s 39 -0.752503 9 H s + 37 0.669130 8 H s 30 -0.591871 6 C s + 46 -0.590121 10 C px 48 -0.511061 10 C pz + 31 -0.453597 6 C px 35 0.422323 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.657345D-01 + MO Center= 2.5D-01, 2.0D-01, 3.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.986270 7 H s 50 0.900070 11 H s + 46 0.727510 10 C px 39 -0.662812 9 H s + 52 -0.650193 12 H s 32 0.601244 6 C py + 48 -0.542806 10 C pz 37 -0.502928 8 H s + 7 0.465056 1 C px 24 0.352570 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.711441D-01 + MO Center= -3.3D-01, -2.2D-01, 8.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.006592 4 H s 8 -0.890343 1 C py + 37 0.891649 8 H s 24 -0.827693 5 H s + 39 -0.689380 9 H s 45 0.679006 10 C s + 30 -0.510438 6 C s 47 -0.504634 10 C py + 32 -0.419870 6 C py 20 -0.405290 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.791579D-01 + MO Center= -8.0D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.854678 1 C s 20 -1.102814 3 H s + 22 -0.954444 4 H s 45 -0.931802 10 C s + 30 -0.656926 6 C s 37 0.513256 8 H s + 50 0.515069 11 H s 52 0.513637 12 H s + 24 -0.477288 5 H s 35 0.466580 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.003605D-01 + MO Center= 6.8D-01, 6.7D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.445605 10 C s 30 -1.293625 6 C s + 52 -1.079461 12 H s 35 0.914499 7 H s + 50 -0.898816 11 H s 37 0.738812 8 H s + 48 0.603993 10 C pz 17 -0.463111 2 C py + 15 -0.417434 2 C s 39 0.372872 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.091244D-01 + MO Center= -9.6D-01, -6.6D-01, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.316715 3 H s 9 1.210248 1 C pz + 24 -0.938480 5 H s 30 -0.750145 6 C s + 22 -0.626111 4 H s 39 -0.549209 9 H s + 15 0.502128 2 C s 35 0.440430 7 H s + 50 0.424460 11 H s 18 -0.401108 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.348132D-01 + MO Center= -4.1D-02, -1.3D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.983220 7 H s 50 -0.915699 11 H s + 22 0.883079 4 H s 24 -0.821006 5 H s + 46 -0.819527 10 C px 8 -0.773933 1 C py + 52 0.714877 12 H s 32 0.604077 6 C py + 37 -0.599165 8 H s 45 -0.580514 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.564555D-01 + MO Center= -4.2D-01, 3.3D-02, 3.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.764658 2 C s 6 -1.185967 1 C s + 7 -1.085696 1 C px 47 0.976258 10 C py + 45 -0.913221 10 C s 16 -0.683097 2 C px + 30 -0.675166 6 C s 52 -0.525755 12 H s + 46 0.493962 10 C px 8 -0.443081 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.380353D-01 + MO Center= 3.5D-01, 4.3D-02, 4.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.815108 2 C py 47 1.315178 10 C py + 32 -1.302997 6 C py 45 -1.247236 10 C s + 16 1.196494 2 C px 37 1.196393 8 H s + 7 1.167689 1 C px 35 -1.030209 7 H s + 6 0.992381 1 C s 31 -0.571184 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.053351D-01 + MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.925454 6 C s 16 2.693788 2 C px + 31 2.365573 6 C px 15 2.284685 2 C s + 17 -1.334856 2 C py 32 -1.308653 6 C py + 8 0.865253 1 C py 46 -0.742156 10 C px + 6 0.558848 1 C s 52 0.553327 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.492868D-01 + MO Center= -5.3D-01, 2.5D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614346 1 C py 47 -0.556708 10 C py + 4 -0.489843 1 C py 46 -0.451861 10 C px + 42 0.393258 10 C px 23 0.351688 5 H s + 27 -0.333543 6 C px 51 0.333626 12 H s + 15 -0.323498 2 C s 9 -0.317223 1 C pz + + + center of mass + -------------- + x = 0.02971910 y = -0.01024649 z = 0.13819596 + + moments of inertia (a.u.) + ------------------ + 195.225269000606 -13.840746878154 -6.510701488722 + -13.840746878154 222.146798916951 42.857131610996 + -6.510701488722 42.857131610996 369.206134283658 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.207297 -0.072970 -0.072970 -0.061358 + 1 0 1 0 0.013023 0.050645 0.050645 -0.088266 + 1 0 0 1 -0.130106 -1.858873 -1.858873 3.587639 + + 2 2 0 0 -19.108542 -73.657481 -73.657481 128.206420 + 2 1 1 0 0.341030 -4.791422 -4.791422 9.923874 + 2 1 0 1 -0.316449 -1.840956 -1.840956 3.365462 + 2 0 2 0 -19.326284 -65.314743 -65.314743 111.303201 + 2 0 1 1 0.147857 13.202714 13.202714 -26.257570 + 2 0 0 2 -21.227004 -20.105390 -20.105390 18.983777 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.421999 -1.321201 0.310813 -0.002235 0.002929 -0.006373 + 2 C 0.160690 -0.064481 0.442342 -0.002500 0.008530 -0.017282 + 3 H -2.969385 -1.807925 -1.648911 -0.005970 -0.002652 -0.003688 + 4 H -3.916497 -0.076713 1.034074 -0.002442 0.001918 -0.003124 + 5 H -2.347464 -3.057778 1.405645 0.005587 0.005298 -0.002107 + 6 C 2.377458 -1.259272 0.569403 0.001771 0.001912 -0.017434 + 7 H 2.503415 -3.206024 1.141151 -0.003972 0.007428 0.003314 + 8 H 4.101857 -0.174558 0.233829 0.000270 0.006717 -0.004955 + 9 H 0.400044 1.368052 -2.389871 0.018723 -0.059916 0.023290 + 10 C 0.174116 2.563402 -0.628474 -0.005224 0.013294 0.008669 + 11 H -1.483015 3.720463 -0.075657 -0.004447 0.010113 0.019792 + 12 H 1.908091 3.635533 -0.277119 0.000440 0.004428 -0.000101 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32377419779272 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 833.8 + Time prior to 1st pass: 833.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.926D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3617256066 -2.76D+02 2.00D-04 8.85D-05 834.6 + d= 0,ls=0.0,diis 2 -156.3617446425 -1.90D-05 4.15D-05 1.31D-06 834.9 + d= 0,ls=0.0,diis 3 -156.3617447310 -8.85D-08 1.91D-05 1.57D-06 835.2 + d= 0,ls=0.0,diis 4 -156.3617449294 -1.98D-07 5.07D-06 6.90D-08 835.5 + d= 0,ls=0.0,diis 5 -156.3617449365 -7.18D-09 1.92D-06 1.52D-08 835.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3617449386 -2.04D-09 3.33D-07 1.67D-10 836.1 + d= 0,ls=0.0,diis 7 -156.3617449386 -2.80D-11 1.24D-07 1.33D-11 836.4 + + + Total DFT energy = -156.361744938602 + One electron energy = -445.941950771651 + Coulomb energy = 194.244570265939 + Exchange-Corr. energy = -24.598291840835 + Nuclear repulsion energy = 119.933927407946 + + Numeric. integr. density = 31.999983393625 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009885D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985180 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.086285D-01 + MO Center= 6.0D-02, 5.3D-02, 3.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340149 2 C s 45 0.252936 10 C s + 6 0.221546 1 C s 30 0.186078 6 C s + 11 0.168477 2 C s 10 -0.162049 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.914627D-01 + MO Center= -7.4D-01, -1.2D-01, 7.8D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536882 1 C s 45 -0.353062 10 C s + 1 -0.176053 1 C s 2 0.166695 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.769182D-01 + MO Center= 5.0D-01, 1.4D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412756 6 C s 45 -0.401701 10 C s + 26 0.169014 6 C s 25 -0.161431 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.170771D-01 + MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476824 2 C s 30 -0.285429 6 C s + 45 -0.202134 10 C s 6 -0.185526 1 C s + 27 -0.183994 6 C px 43 -0.156519 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.526429D-01 + MO Center= 3.1D-01, -1.1D-01, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.244838 6 C py 34 -0.160703 7 H s + 3 -0.159665 1 C px 32 0.153198 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.440825D-01 + MO Center= 8.3D-02, -4.7D-03, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200952 1 C py 27 0.196033 6 C px + 12 -0.162058 2 C px 42 -0.161866 10 C px + 43 -0.155041 10 C py 23 -0.151985 5 H s + 51 -0.151725 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.354973D-01 + MO Center= -4.2D-01, 3.5D-01, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.246854 10 C pz 38 -0.177729 9 H s + 48 0.174979 10 C pz 5 0.163913 1 C pz + 39 -0.159249 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.872106D-01 + MO Center= -9.2D-01, -5.1D-03, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311402 1 C pz 9 0.248641 1 C pz + 19 -0.209623 3 H s 20 -0.197261 3 H s + 44 -0.188511 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.719292D-01 + MO Center= -3.1D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221447 1 C py 27 -0.201759 6 C px + 3 -0.187897 1 C px 8 0.178579 1 C py + 23 -0.172550 5 H s 21 0.169773 4 H s + 22 0.166502 4 H s 24 -0.159338 5 H s + 36 -0.154688 8 H s 37 -0.152619 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.612636D-01 + MO Center= 7.2D-02, 7.2D-01, -8.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.274963 10 C px 12 -0.238720 2 C px + 46 0.226789 10 C px 51 0.184932 12 H s + 52 0.185170 12 H s 3 0.176730 1 C px + 27 0.164177 6 C px 50 -0.159260 11 H s + 49 -0.151015 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.303211D-01 + MO Center= 1.9D-01, -4.2D-02, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.279864 2 C py 43 -0.234874 10 C py + 17 0.193163 2 C py 47 -0.180985 10 C py + 4 -0.171564 1 C py 28 -0.168117 6 C py + 35 0.164183 7 H s 44 0.161232 10 C pz + 3 -0.153593 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.375255D-01 + MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366705 6 C pz 29 0.339014 6 C pz + 18 0.317323 2 C pz 14 0.299263 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.293789D-02 + MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606401 6 C pz 18 0.585130 2 C pz + 20 0.402076 3 H s 14 0.359209 2 C pz + 39 0.349471 9 H s 29 -0.316073 6 C pz + 17 0.176210 2 C py 32 -0.167511 6 C py + 6 -0.160968 1 C s 9 0.153749 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.170613D-01 + MO Center= -3.4D-01, 2.7D-01, -1.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.246289 1 C s 45 1.177252 10 C s + 22 -0.726933 4 H s 50 -0.657200 11 H s + 39 -0.632109 9 H s 52 -0.622383 12 H s + 24 -0.612106 5 H s 30 0.596705 6 C s + 20 -0.580746 3 H s 37 -0.564193 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.585035D-01 + MO Center= 2.2D-02, 5.1D-01, -2.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.932587 12 H s 46 -0.812113 10 C px + 50 -0.702778 11 H s 24 0.694998 5 H s + 37 0.694650 8 H s 22 -0.652993 4 H s + 39 -0.589265 9 H s 30 -0.506603 6 C s + 7 -0.487735 1 C px 8 0.469620 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.689914D-01 + MO Center= 3.5D-01, -6.1D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.151593 7 H s 32 0.770622 6 C py + 24 0.738505 5 H s 37 -0.719180 8 H s + 8 0.650952 1 C py 50 0.479809 11 H s + 22 -0.393579 4 H s 52 -0.360763 12 H s + 48 -0.349783 10 C pz 6 0.340602 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.794493D-01 + MO Center= 7.2D-03, -1.5D-01, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.055045 6 C s 37 -0.863955 8 H s + 20 0.791325 3 H s 39 0.738164 9 H s + 24 0.680329 5 H s 6 -0.651327 1 C s + 50 -0.612326 11 H s 8 0.570185 1 C py + 35 -0.533293 7 H s 22 -0.529224 4 H s + + Vector 22 Occ=0.000000D+00 E= 1.834875D-01 + MO Center= -7.8D-01, 3.1D-01, -3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.738859 1 C s 45 -1.581160 10 C s + 39 1.029975 9 H s 22 -0.895315 4 H s + 20 -0.769730 3 H s 24 -0.679115 5 H s + 52 0.664015 12 H s 50 0.532288 11 H s + 48 0.384283 10 C pz 7 -0.280480 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.030908D-01 + MO Center= 5.4D-02, -1.3D-01, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.367222 6 C s 35 -0.891225 7 H s + 45 -0.844509 10 C s 20 -0.770522 3 H s + 9 -0.763328 1 C pz 37 -0.687464 8 H s + 22 0.672853 4 H s 52 0.652803 12 H s + 50 0.623340 11 H s 48 -0.532792 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.082860D-01 + MO Center= -8.0D-01, 4.4D-01, -3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.056902 3 H s 50 0.971953 11 H s + 39 -0.966722 9 H s 9 0.913085 1 C pz + 48 -0.831828 10 C pz 22 -0.650847 4 H s + 45 -0.532437 10 C s 24 -0.519107 5 H s + 52 0.505081 12 H s 47 -0.415096 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.327829D-01 + MO Center= 3.5D-02, 4.7D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.946990 5 H s 52 -0.928649 12 H s + 35 -0.855430 7 H s 46 0.848689 10 C px + 8 0.796231 1 C py 22 -0.793252 4 H s + 50 0.771381 11 H s 37 0.639012 8 H s + 15 -0.633838 2 C s 45 0.580888 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.570757D-01 + MO Center= -3.5D-01, 8.4D-02, -5.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.810008 2 C s 6 -1.127368 1 C s + 7 -1.054939 1 C px 45 -1.023263 10 C s + 47 1.002737 10 C py 30 -0.738407 6 C s + 16 -0.638281 2 C px 52 -0.460400 12 H s + 8 -0.451870 1 C py 46 0.452419 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.437029D-01 + MO Center= 2.8D-01, 3.1D-02, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.856729 2 C py 32 -1.300788 6 C py + 47 1.268533 10 C py 16 1.236237 2 C px + 7 1.226540 1 C px 37 1.181678 8 H s + 45 -1.178125 10 C s 35 -1.040245 7 H s + 6 1.028959 1 C s 31 -0.590580 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.183796D-01 + MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.937631 6 C s 16 2.728468 2 C px + 31 2.442224 6 C px 15 2.287733 2 C s + 17 -1.361596 2 C py 32 -1.326824 6 C py + 8 0.906825 1 C py 46 -0.766936 10 C px + 52 0.582006 12 H s 6 0.556782 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.525300D-01 + MO Center= -4.5D-01, 1.6D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579801 1 C py 46 -0.488300 10 C px + 4 -0.466016 1 C py 47 -0.411720 10 C py + 42 0.399849 10 C px 27 -0.379470 6 C px + 23 0.370345 5 H s 51 0.334737 12 H s + 7 -0.292129 1 C px 31 0.292194 6 C px + + + center of mass + -------------- + x = 0.01779152 y = 0.00545293 z = 0.10729646 + + moments of inertia (a.u.) + ------------------ + 200.592437857840 -13.749565686216 -9.170536223351 + -13.749565686216 225.106580718976 49.299405324577 + -9.170536223351 49.299405324577 369.680104568637 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.174481 0.198348 0.198348 -0.571178 + 1 0 1 0 0.038384 -0.303710 -0.303710 0.645804 + 1 0 0 1 -0.167255 -1.336987 -1.336987 2.506719 + + 2 2 0 0 -19.039364 -73.315908 -73.315908 127.592453 + 2 1 1 0 0.244735 -4.731276 -4.731276 9.707287 + 2 1 0 1 -0.190425 -2.591722 -2.591722 4.993019 + 2 0 2 0 -19.180445 -66.086479 -66.086479 112.992513 + 2 0 1 1 -0.243357 15.247326 15.247326 -30.738009 + 2 0 0 2 -20.900888 -21.251724 -21.251724 21.602560 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.415598 -1.331659 0.309999 -0.001742 0.001614 -0.002862 + 2 C 0.160359 -0.060580 0.362881 -0.000706 0.002482 0.001288 + 3 H -3.035172 -1.650627 -1.660580 -0.003934 -0.001213 -0.003010 + 4 H -3.874484 -0.141946 1.185332 -0.002327 0.001647 -0.002511 + 5 H -2.331896 -3.158857 1.257913 0.002824 0.002545 -0.001594 + 6 C 2.372399 -1.229541 0.636570 0.000670 0.002051 -0.005072 + 7 H 2.512962 -3.205057 1.146157 -0.002171 0.002049 -0.000132 + 8 H 4.101415 -0.171728 0.257539 -0.000029 0.005294 -0.005515 + 9 H -0.028315 2.005445 -2.708469 0.006529 -0.022721 0.009930 + 10 C 0.147088 2.563801 -0.723366 0.000129 0.001841 0.003740 + 11 H -1.424595 3.727314 -0.037211 0.000374 0.001927 0.005824 + 12 H 1.923414 3.589133 -0.450464 0.000382 0.002483 -0.000087 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36174493860165 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 837.1 + Time prior to 1st pass: 837.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.793D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3710729378 -2.76D+02 9.04D-05 2.03D-05 837.9 + d= 0,ls=0.0,diis 2 -156.3710778868 -4.95D-06 1.94D-05 3.37D-07 838.2 + d= 0,ls=0.0,diis 3 -156.3710779189 -3.21D-08 9.44D-06 3.29D-07 838.5 + d= 0,ls=0.0,diis 4 -156.3710779609 -4.20D-08 2.16D-06 1.34D-08 838.8 + d= 0,ls=0.0,diis 5 -156.3710779624 -1.53D-09 6.52D-07 2.56D-09 839.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3710779628 -3.40D-10 1.00D-07 1.98D-11 839.4 + d= 0,ls=0.0,diis 7 -156.3710779628 -2.61D-12 6.45D-08 3.31D-12 839.7 + + + Total DFT energy = -156.371077962781 + One electron energy = -444.993838556816 + Coulomb energy = 193.764948206963 + Exchange-Corr. energy = -24.591415971254 + Nuclear repulsion energy = 119.449228358326 + + Numeric. integr. density = 31.999982427678 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010103D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985103 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.043474D-01 + MO Center= 4.9D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333460 2 C s 45 0.244445 10 C s + 6 0.233545 1 C s 30 0.196586 6 C s + 11 0.171058 2 C s 10 -0.162039 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902103D-01 + MO Center= -6.7D-01, 5.9D-02, -6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508555 1 C s 45 -0.404785 10 C s + 1 -0.166763 1 C s 2 0.157858 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784666D-01 + MO Center= 4.3D-01, 3.8D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413981 6 C s 45 -0.362604 10 C s + 6 -0.209228 1 C s 26 0.171173 6 C s + 25 -0.162657 6 C s 12 0.156923 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.189263D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468712 2 C s 30 -0.284111 6 C s + 45 -0.190894 10 C s 6 -0.185542 1 C s + 27 -0.184262 6 C px 43 -0.154163 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520493D-01 + MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.250433 6 C py 3 -0.173337 1 C px + 34 -0.161259 7 H s 32 0.159992 6 C py + 13 0.151221 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.433547D-01 + MO Center= 7.6D-02, -6.5D-02, 7.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216850 1 C py 27 0.205825 6 C px + 12 -0.175341 2 C px 42 -0.168985 10 C px + 8 0.156295 1 C py 23 -0.155340 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.316451D-01 + MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.244152 10 C pz 5 0.216387 1 C pz + 48 0.178804 10 C pz 9 0.158621 1 C pz + 38 -0.158875 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.846752D-01 + MO Center= -8.9D-01, 3.0D-01, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285007 1 C pz 44 -0.239599 10 C pz + 9 0.228055 1 C pz 48 -0.191261 10 C pz + 19 -0.184172 3 H s 20 -0.170010 3 H s + 38 0.165066 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702791D-01 + MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230424 1 C py 23 -0.191698 5 H s + 8 0.185288 1 C py 24 -0.180379 5 H s + 42 0.174750 10 C px 27 -0.171789 6 C px + 3 -0.157996 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.638465D-01 + MO Center= 8.1D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.259132 10 C px 12 0.241301 2 C px + 46 -0.216167 10 C px 3 -0.183345 1 C px + 27 -0.182789 6 C px 51 -0.162537 12 H s + 52 -0.157885 12 H s 16 0.151485 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334647D-01 + MO Center= 2.1D-01, -9.3D-02, 7.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259796 2 C py 43 -0.241747 10 C py + 47 -0.187327 10 C py 3 -0.182086 1 C px + 17 0.178300 2 C py 4 -0.167188 1 C py + 28 -0.163254 6 C py 35 0.158482 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.408886D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.364985 6 C pz 29 0.336916 6 C pz + 18 0.303553 2 C pz 14 0.294912 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.522074D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611900 6 C pz 18 0.581404 2 C pz + 14 0.357033 2 C pz 20 0.333906 3 H s + 29 -0.324909 6 C pz 39 0.310690 9 H s + 22 -0.203328 4 H s 17 0.195503 2 C py + 32 -0.184292 6 C py 50 -0.185114 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.187046D-01 + MO Center= -3.0D-01, 2.1D-01, -8.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.257118 1 C s 45 1.199226 10 C s + 52 -0.675480 12 H s 22 -0.671434 4 H s + 24 -0.659893 5 H s 30 0.648711 6 C s + 50 -0.634618 11 H s 20 -0.614542 3 H s + 39 -0.604963 9 H s 37 -0.558980 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.578798D-01 + MO Center= -1.6D-01, 4.2D-01, -7.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.875028 12 H s 46 0.826618 10 C px + 22 0.691928 4 H s 50 0.693446 11 H s + 24 -0.689580 5 H s 37 -0.616345 8 H s + 39 0.618379 9 H s 20 0.528669 3 H s + 8 -0.518466 1 C py 7 0.496239 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.673848D-01 + MO Center= 4.1D-01, -5.5D-01, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.065967 7 H s 37 -0.848268 8 H s + 32 0.750121 6 C py 24 0.679041 5 H s + 8 0.641395 1 C py 6 0.475732 1 C s + 45 -0.458811 10 C s 22 -0.428650 4 H s + 50 0.399303 11 H s 52 -0.383805 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.835946D-01 + MO Center= -7.8D-01, 1.9D-01, -2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746995 1 C s 45 -1.543158 10 C s + 24 -0.899542 5 H s 20 -0.846279 3 H s + 39 0.811278 9 H s 50 0.735327 11 H s + 22 -0.671178 4 H s 52 0.659786 12 H s + 47 -0.292112 10 C py 37 0.269505 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.875496D-01 + MO Center= 2.9D-01, 2.1D-03, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.267584 6 C s 39 0.860914 9 H s + 45 -0.835630 10 C s 37 -0.819663 8 H s + 35 -0.767248 7 H s 22 -0.592393 4 H s + 48 0.586039 10 C pz 52 0.588441 12 H s + 20 0.552226 3 H s 24 0.489879 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.005768D-01 + MO Center= -3.5D-01, -2.5D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.221860 6 C s 9 -0.921892 1 C pz + 20 -0.904599 3 H s 22 0.874428 4 H s + 35 -0.774406 7 H s 37 -0.604968 8 H s + 45 -0.602855 10 C s 50 0.561430 11 H s + 48 -0.515813 10 C pz 52 0.476239 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.058912D-01 + MO Center= -7.8D-01, 7.7D-01, -3.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.121397 11 H s 39 1.065681 9 H s + 48 0.963381 10 C pz 20 -0.885335 3 H s + 22 0.770025 4 H s 9 -0.751559 1 C pz + 47 0.422390 10 C py 45 0.329630 10 C s + 30 -0.314470 6 C s 52 -0.311045 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.344431D-01 + MO Center= 1.6D-01, 4.9D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046650 12 H s 24 1.005170 5 H s + 46 0.868838 10 C px 35 -0.759934 7 H s + 8 0.752551 1 C py 37 0.712351 8 H s + 22 -0.635300 4 H s 50 0.573489 11 H s + 45 0.513013 10 C s 32 -0.508444 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.517623D-01 + MO Center= -3.4D-01, 1.1D-01, -7.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.827044 2 C s 6 -1.114819 1 C s + 45 -1.031133 10 C s 7 -0.996785 1 C px + 47 0.995029 10 C py 30 -0.733857 6 C s + 16 -0.631819 2 C px 8 -0.516389 1 C py + 46 0.346244 10 C px 52 -0.313412 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.448022D-01 + MO Center= 2.3D-01, -2.1D-02, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.906259 2 C py 32 -1.281077 6 C py + 7 1.272063 1 C px 47 1.245843 10 C py + 16 1.225437 2 C px 37 1.146485 8 H s + 45 -1.143964 10 C s 6 1.077344 1 C s + 35 -1.074801 7 H s 31 -0.654979 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.302283D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.894284 6 C s 16 2.691089 2 C px + 31 2.480815 6 C px 15 2.301220 2 C s + 17 -1.382689 2 C py 32 -1.317524 6 C py + 8 0.918183 1 C py 46 -0.792550 10 C px + 52 0.626635 12 H s 18 0.615432 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.506349D-01 + MO Center= -4.6D-01, 2.1D-01, -8.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.613033 1 C py 46 -0.569038 10 C px + 4 -0.482551 1 C py 42 0.440036 10 C px + 23 0.372652 5 H s 51 0.348259 12 H s + 27 -0.341552 6 C px 47 -0.336453 10 C py + 43 0.272489 10 C py 15 -0.262332 2 C s + + + center of mass + -------------- + x = 0.01718561 y = 0.01075056 z = 0.04722169 + + moments of inertia (a.u.) + ------------------ + 207.441581459858 -12.935536930271 -11.126071018671 + -12.935536930271 225.133351988134 53.958493732736 + -11.126071018671 53.958493732736 371.925432817219 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172332 0.245163 0.245163 -0.662658 + 1 0 1 0 0.060768 -0.436015 -0.436015 0.932797 + 1 0 0 1 -0.116551 -0.474721 -0.474721 0.832892 + + 2 2 0 0 -19.013625 -72.611246 -72.611246 126.208868 + 2 1 1 0 0.183590 -4.467324 -4.467324 9.118239 + 2 1 0 1 -0.024998 -3.218475 -3.218475 6.411952 + 2 0 2 0 -19.122654 -67.651745 -67.651745 116.180835 + 2 0 1 1 -0.455188 16.730914 16.730914 -33.917015 + 2 0 0 2 -20.777358 -21.924003 -21.924003 23.070647 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.386234 -1.360875 0.282333 -0.001161 0.000677 -0.000722 + 2 C 0.175576 -0.068066 0.201642 -0.000136 0.000857 0.003074 + 3 H -3.160451 -1.528598 -1.644224 -0.001640 -0.000374 -0.001410 + 4 H -3.755842 -0.250135 1.378533 -0.001617 0.000889 -0.001029 + 5 H -2.242505 -3.257417 1.086943 0.000802 0.000612 -0.000889 + 6 C 2.371186 -1.222571 0.642192 0.000702 0.000895 -0.000642 + 7 H 2.477922 -3.189851 1.209311 -0.000930 0.000016 -0.000902 + 8 H 4.135803 -0.205674 0.352764 0.000066 0.003009 -0.003138 + 9 H -0.424458 2.407769 -2.815319 0.001556 -0.007842 0.002461 + 10 C 0.113501 2.594837 -0.822463 0.000931 -0.000355 0.002012 + 11 H -1.293223 3.766541 0.146661 0.000786 0.000224 0.000765 + 12 H 1.955917 3.530216 -0.703996 0.000640 0.001393 0.000419 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37107796278107 + neb: sum0,sum0_old= 3.8168685730329263E-002 5.0369061681855731E-002 1 T 0.10000000000000002 + + neb: Path Energy # 5 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37108597168543 + neb: 3 -156.36198550662678 + neb: 4 -156.32553648266634 + neb: 5 -156.23161063973137 + neb: 6 -156.22944851020384 + neb: 7 -156.32377419779272 + neb: 8 -156.36174493860165 + neb: 9 -156.37107796278107 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37108597168543 +C -1.297270 -0.658312 0.144232 +C -0.006728 0.135207 0.085563 +H -1.454825 -1.188908 -0.807633 +H -2.154353 -0.004872 0.318910 +H -1.256033 -1.424962 0.928490 +C 1.230042 -0.707420 -0.105245 +H 1.295605 -1.515290 0.630888 +H 2.147787 -0.114224 -0.061320 +H 1.135653 -1.144298 -1.103845 +C 0.058455 1.464305 0.018353 +H -0.826284 2.089426 0.059252 +H 1.020709 1.950189 -0.125038 + 12 + energy= -156.36198550662678 +C -1.295293 -0.676020 0.162468 +C -0.019020 0.145594 0.167742 +H -1.475809 -1.102687 -0.841106 +H -2.148258 -0.050694 0.424312 +H -1.227703 -1.530431 0.848866 +C 1.218633 -0.672938 -0.065599 +H 1.255900 -1.590014 0.534630 +H 2.148130 -0.113205 0.073677 +H 1.061583 -0.852087 -1.133043 +C 0.056201 1.465906 0.015105 +H -0.819167 2.100892 0.023386 +H 1.033320 1.914436 -0.166859 + 12 + energy= -156.32553648266634 +C -1.291310 -0.683466 0.162290 +C -0.024836 0.157229 0.206451 +H -1.529198 -1.030155 -0.862151 +H -2.117660 -0.071290 0.514343 +H -1.196843 -1.588570 0.776987 +C 1.222036 -0.645994 -0.029851 +H 1.243912 -1.617787 0.504223 +H 2.155899 -0.107923 0.161270 +H 0.880685 -0.456472 -1.088409 +C 0.049926 1.468897 -0.022608 +H -0.822177 2.096323 0.021559 +H 1.034332 1.914641 -0.182852 + 12 + energy= -156.23161063973137 +C -1.290738 -0.688152 0.158507 +C 0.010962 0.114228 0.148411 +H -1.580463 -1.014579 -0.853005 +H -2.084538 -0.051868 0.548015 +H -1.198954 -1.589062 0.775364 +C 1.253236 -0.673899 0.065449 +H 1.266056 -1.656002 0.568639 +H 2.177235 -0.107012 0.156222 +H 0.592504 -0.076998 -1.078665 +C 0.050234 1.459195 -0.111699 +H -0.825144 2.061156 0.023742 +H 1.028670 1.932253 -0.177040 + 12 + energy= -156.22944851020384 +C -1.285355 -0.697427 0.159763 +C 0.073111 0.005707 0.161299 +H -1.585769 -1.005230 -0.854041 +H -2.073744 -0.042161 0.546009 +H -1.213135 -1.592587 0.776614 +C 1.260983 -0.681244 0.211859 +H 1.293574 -1.681008 0.596705 +H 2.179560 -0.102272 0.132323 +H 0.379140 0.297692 -1.133676 +C 0.070355 1.419389 -0.247986 +H -0.816211 2.019863 0.008358 +H 1.020246 1.939656 -0.154226 + 12 + energy= -156.32377419779272 +C -1.281666 -0.699149 0.164475 +C 0.085034 -0.034122 0.234077 +H -1.571330 -0.956712 -0.872566 +H -2.072520 -0.040595 0.547208 +H -1.242224 -1.618106 0.743835 +C 1.258096 -0.666378 0.301315 +H 1.324750 -1.696554 0.603871 +H 2.170608 -0.092372 0.123737 +H 0.211694 0.723942 -1.264665 +C 0.092138 1.356493 -0.332574 +H -0.784777 1.968783 -0.040036 +H 1.009718 1.923840 -0.146645 + 12 + energy= -156.36174493860165 +C -1.278279 -0.704683 0.164044 +C 0.084858 -0.032058 0.192028 +H -1.606143 -0.873474 -0.878741 +H -2.050288 -0.075115 0.627251 +H -1.233986 -1.671594 0.665659 +C 1.255419 -0.650645 0.336858 +H 1.329802 -1.696042 0.606520 +H 2.170375 -0.090875 0.136284 +H -0.014984 1.061236 -1.433260 +C 0.077836 1.356704 -0.382789 +H -0.753863 1.972409 -0.019691 +H 1.017827 1.899287 -0.238375 + 12 + energy= -156.37107796278107 +C -1.262740 -0.720144 0.149404 +C 0.092911 -0.036019 0.106704 +H -1.672438 -0.808899 -0.870086 +H -1.987505 -0.132366 0.729488 +H -1.186682 -1.723750 0.575185 +C 1.254777 -0.646956 0.339833 +H 1.311259 -1.687996 0.639939 +H 2.188572 -0.108838 0.186675 +H -0.224614 1.274136 -1.489802 +C 0.060062 1.373128 -0.435229 +H -0.684344 1.993167 0.077610 +H 1.035026 1.868109 -0.372539 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 8.5823011294536136E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -156.323875 -156.231611 -156.373243 -156.229449 0.85823 0.00543 0.00200 0.06422 12371.3 + + + neb: iteration # 6 6 + neb: using fixed point + neb: ||,= 5.9227981798514698E-002 0.10273422276494873 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 840.4 + Time prior to 1st pass: 840.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3710263099 -2.76D+02 7.31D-05 1.38D-05 841.1 + d= 0,ls=0.0,diis 2 -156.3710296043 -3.29D-06 1.77D-05 2.67D-07 841.4 + d= 0,ls=0.0,diis 3 -156.3710296062 -1.92D-09 1.01D-05 3.98D-07 841.7 + d= 0,ls=0.0,diis 4 -156.3710296569 -5.07D-08 2.01D-06 1.77D-08 842.0 + d= 0,ls=0.0,diis 5 -156.3710296591 -2.29D-09 3.97D-07 8.26D-10 842.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3710296593 -1.10D-10 7.84D-08 1.29D-11 842.6 + d= 0,ls=0.0,diis 7 -156.3710296593 -1.59D-12 5.38D-08 2.10D-12 842.9 + + + Total DFT energy = -156.371029659257 + One electron energy = -445.314237114433 + Coulomb energy = 193.928792077111 + Exchange-Corr. energy = -24.598702039164 + Nuclear repulsion energy = 119.613117417230 + + Numeric. integr. density = 31.999982046833 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010052D+01 + MO Center= 5.8D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985093 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.051478D-01 + MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333056 2 C s 30 0.244534 6 C s + 6 0.234245 1 C s 45 0.195458 10 C s + 11 0.171042 2 C s 10 -0.162078 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.907435D-01 + MO Center= -2.8D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505945 1 C s 30 -0.409142 6 C s + 1 -0.165881 1 C s 2 0.156957 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.788674D-01 + MO Center= 2.3D-01, 3.7D-01, -4.9D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414662 10 C s 30 -0.357440 6 C s + 6 -0.213864 1 C s 13 0.196599 2 C py + 41 0.171680 10 C s 40 -0.163153 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.190805D-01 + MO Center= 2.0D-02, 4.5D-01, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468835 2 C s 45 -0.283586 10 C s + 43 -0.209095 10 C py 30 -0.190495 6 C s + 6 -0.186681 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.524415D-01 + MO Center= 1.8D-02, 4.8D-01, 3.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271010 10 C px 12 0.205470 2 C px + 28 0.184397 6 C py 46 0.175131 10 C px + 49 -0.160269 11 H s 4 -0.154723 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.438667D-01 + MO Center= -3.9D-02, 1.3D-01, 5.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226841 2 C py 43 -0.210386 10 C py + 27 0.206920 6 C px 3 -0.183264 1 C px + 21 0.155606 4 H s 17 0.152101 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.322827D-01 + MO Center= 5.9D-02, -7.6D-01, -5.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.261034 6 C pz 5 0.235426 1 C pz + 33 0.190914 6 C pz 9 0.172270 1 C pz + 38 -0.159047 9 H s 14 0.158016 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.850101D-01 + MO Center= -1.9D-01, -9.4D-01, -8.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293337 1 C pz 29 -0.261178 6 C pz + 9 0.234692 1 C pz 33 -0.209242 6 C pz + 19 -0.185141 3 H s 20 -0.170576 3 H s + 38 0.164828 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703802D-01 + MO Center= -4.5D-01, -2.1D-02, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.262499 1 C py 8 0.207470 1 C py + 42 0.197328 10 C px 21 0.190649 4 H s + 22 0.178993 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.640992D-01 + MO Center= 5.1D-01, -2.2D-01, 2.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.273094 6 C py 13 0.262080 2 C py + 43 -0.236960 10 C py 32 -0.220640 6 C py + 17 0.164995 2 C py 36 -0.160709 8 H s + 4 -0.156700 1 C py 37 -0.155639 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.336223D-01 + MO Center= 8.9D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294202 2 C px 3 -0.239453 1 C px + 27 -0.231157 6 C px 16 0.203125 2 C px + 7 -0.193118 1 C px 31 -0.182800 6 C px + 42 -0.180723 10 C px 50 0.157977 11 H s + 46 -0.153667 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.408311D-01 + MO Center= 2.4D-02, 6.5D-01, 3.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375846 10 C pz 44 0.348032 10 C pz + 18 0.313307 2 C pz 14 0.309087 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.555893D-02 + MO Center= -4.5D-05, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635173 10 C pz 18 0.616290 2 C pz + 14 0.373723 2 C pz 44 -0.339001 10 C pz + 20 0.336467 3 H s 39 0.311231 9 H s + 24 -0.202463 5 H s 35 -0.186594 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.190059D-01 + MO Center= 1.3D-02, -3.6D-01, 6.7D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.259063 1 C s 30 1.200461 6 C s + 24 -0.674019 5 H s 37 -0.675156 8 H s + 22 -0.660187 4 H s 45 0.649191 10 C s + 35 -0.635650 7 H s 20 -0.615995 3 H s + 39 -0.605569 9 H s 52 -0.559117 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.582612D-01 + MO Center= 2.6D-01, -3.4D-01, 4.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.874360 8 H s 8 -0.727553 1 C py + 32 -0.723019 6 C py 35 -0.701028 7 H s + 22 0.693978 4 H s 24 -0.693663 5 H s + 52 0.616445 12 H s 39 -0.612529 9 H s + 20 -0.532313 3 H s 45 -0.455039 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.680225D-01 + MO Center= -2.9D-01, 7.1D-01, 8.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.070538 11 H s 52 -0.856360 12 H s + 46 0.825914 10 C px 22 0.686718 4 H s + 7 0.639370 1 C px 31 0.480117 6 C px + 6 0.455018 1 C s 30 -0.447487 6 C s + 24 -0.429746 5 H s 37 -0.396337 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.842722D-01 + MO Center= -2.7D-01, -7.7D-01, -7.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.769454 1 C s 30 -1.520751 6 C s + 22 -0.914322 4 H s 20 -0.879280 3 H s + 35 0.768569 7 H s 39 0.770417 9 H s + 24 -0.643786 5 H s 37 0.632711 8 H s + 7 -0.330168 1 C px 16 0.296409 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.880143D-01 + MO Center= 1.9D-01, 1.5D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.237743 10 C s 30 -0.905631 6 C s + 39 0.903637 9 H s 52 -0.788361 12 H s + 50 -0.765838 11 H s 33 0.674292 6 C pz + 24 -0.648867 5 H s 37 0.612857 8 H s + 9 0.572875 1 C pz 20 0.536986 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.013079D-01 + MO Center= -4.0D-01, -7.5D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.256084 10 C s 9 -0.926866 1 C pz + 20 -0.890812 3 H s 24 0.858092 5 H s + 50 -0.784472 11 H s 52 -0.631361 12 H s + 30 -0.611551 6 C s 35 0.557102 7 H s + 33 -0.534335 6 C pz 22 0.488357 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.066284D-01 + MO Center= 2.8D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.116919 7 H s 39 1.083332 9 H s + 33 1.050931 6 C pz 20 -0.890276 3 H s + 9 -0.787515 1 C pz 24 0.770761 5 H s + 30 0.319396 6 C s 37 -0.310375 8 H s + 45 -0.290942 10 C s 29 0.269677 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352497D-01 + MO Center= 1.0D-01, 1.5D-01, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.054644 8 H s 22 1.005449 4 H s + 32 0.929812 6 C py 8 -0.799333 1 C py + 50 -0.758289 11 H s 52 0.721922 12 H s + 24 -0.639592 5 H s 46 -0.632704 10 C px + 35 0.588544 7 H s 30 0.502962 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.530106D-01 + MO Center= -8.4D-02, -3.4D-01, 3.6D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.849062 2 C s 6 -1.133386 1 C s + 31 1.051906 6 C px 30 -1.041552 6 C s + 7 -0.977137 1 C px 45 -0.731775 10 C s + 17 -0.699161 2 C py 8 -0.563580 1 C py + 47 0.378092 10 C py 37 -0.298640 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.455794D-01 + MO Center= 8.2D-02, 2.2D-01, 7.8D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.331503 2 C px 46 -1.473054 10 C px + 30 -1.147565 6 C s 52 1.146668 12 H s + 6 1.091787 1 C s 50 -1.076106 11 H s + 32 -0.983648 6 C py 31 0.953714 6 C px + 8 0.944742 1 C py 7 0.925798 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.305193D-01 + MO Center= 4.6D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.094939 2 C py 45 -2.905533 10 C s + 47 2.845900 10 C py 15 2.303627 2 C s + 7 0.882201 1 C px 31 -0.862941 6 C px + 37 0.629201 8 H s 22 0.603318 4 H s + 6 0.503126 1 C s 50 -0.416848 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.507612D-01 + MO Center= -6.1D-02, -5.0D-01, 2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.583052 6 C px 8 0.510297 1 C py + 27 -0.464359 6 C px 7 -0.451550 1 C px + 3 0.397163 1 C px 21 -0.372479 4 H s + 43 0.362798 10 C py 36 -0.350214 8 H s + 4 -0.327795 1 C py 32 0.313325 6 C py + + + center of mass + -------------- + x = -0.00981023 y = 0.04931612 z = 0.05318565 + + moments of inertia (a.u.) + ------------------ + 200.558295245964 -4.024861595913 18.621597752242 + -4.024861595913 213.817963943663 0.027032478052 + 18.621597752242 0.027032478052 387.872617153216 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023280 0.169770 0.169770 -0.362820 + 1 0 1 0 -0.202602 -0.160300 -0.160300 0.117998 + 1 0 0 1 -0.076925 -0.708835 -0.708835 1.340744 + + 2 2 0 0 -18.858020 -75.196172 -75.196172 131.534324 + 2 1 1 0 0.056777 -1.228385 -1.228385 2.513547 + 2 1 0 1 -0.163669 5.841380 5.841380 -11.846429 + 2 0 2 0 -19.200688 -69.948716 -69.948716 120.696745 + 2 0 1 1 -0.164072 0.041955 0.041955 -0.247982 + 2 0 0 2 -20.857158 -16.663601 -16.663601 12.470044 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451598 -1.243664 0.273312 0.000356 -0.001309 -0.000449 + 2 C -0.013194 0.255949 0.163219 0.000048 0.000024 0.002821 + 3 H -2.750342 -2.242346 -1.527157 -0.000560 -0.001027 -0.000517 + 4 H -4.071813 -0.010972 0.607515 0.001773 -0.000049 -0.000855 + 5 H -2.372424 -2.695701 1.751710 0.000250 -0.001388 -0.001250 + 6 C 2.324115 -1.335215 -0.197523 -0.000234 0.000802 0.001259 + 7 H 2.446752 -2.866303 1.188391 0.000536 0.001278 -0.000002 + 8 H 4.058605 -0.215705 -0.111163 0.000317 -0.000595 0.000409 + 9 H 2.145813 -2.152993 -2.087586 -0.005910 0.006630 0.002116 + 10 C 0.109713 2.767386 0.034884 0.000964 -0.000389 -0.000583 + 11 H -1.561389 3.949456 0.111719 0.000189 -0.001354 -0.000752 + 12 H 1.927759 3.685826 -0.236034 0.002270 -0.002625 -0.002198 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37102965925698 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 843.5 + Time prior to 1st pass: 843.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.786D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3616467971 -2.76D+02 1.33D-04 4.07D-05 844.0 + d= 0,ls=0.0,diis 2 -156.3616559559 -9.16D-06 2.92D-05 6.93D-07 844.4 + d= 0,ls=0.0,diis 3 -156.3616559835 -2.76D-08 1.45D-05 9.29D-07 844.6 + d= 0,ls=0.0,diis 4 -156.3616561005 -1.17D-07 3.44D-06 3.63D-08 844.9 + d= 0,ls=0.0,diis 5 -156.3616561045 -4.04D-09 1.18D-06 5.85D-09 845.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3616561053 -7.89D-10 1.84D-07 4.26D-11 845.5 + d= 0,ls=0.0,diis 7 -156.3616561053 -7.39D-12 5.34D-08 2.27D-12 845.8 + + + Total DFT energy = -156.361656105342 + One electron energy = -446.153133514767 + Coulomb energy = 194.352315534560 + Exchange-Corr. energy = -24.602552316002 + Nuclear repulsion energy = 120.041714190867 + + Numeric. integr. density = 31.999981961059 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009844D+01 + MO Center= 5.5D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985184 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.091961D-01 + MO Center= 5.7D-02, 4.7D-02, 4.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340142 2 C s 30 0.252438 6 C s + 6 0.222204 1 C s 45 0.185371 10 C s + 11 0.168506 2 C s 10 -0.162128 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.917684D-01 + MO Center= -4.9D-01, -5.4D-01, 7.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.535881 1 C s 30 -0.355057 6 C s + 1 -0.175684 1 C s 2 0.166299 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.771371D-01 + MO Center= 3.5D-01, 3.8D-01, -1.3D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413136 10 C s 30 0.400088 6 C s + 13 -0.194175 2 C py 41 -0.169239 10 C s + 40 0.161671 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.171765D-01 + MO Center= 4.1D-02, 4.2D-01, 3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477021 2 C s 45 -0.285061 10 C s + 43 -0.203365 10 C py 30 -0.201915 6 C s + 6 -0.186655 1 C s 27 -0.150504 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.529088D-01 + MO Center= 4.1D-02, 3.6D-01, 6.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.255159 10 C px 12 0.191960 2 C px + 28 0.185523 6 C py 46 0.164697 10 C px + 49 -0.159861 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.443893D-01 + MO Center= 5.4D-03, 1.1D-01, 8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.214695 2 C py 27 0.209646 6 C px + 43 -0.202345 10 C py 3 -0.174261 1 C px + 21 0.152694 4 H s 36 0.151334 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.358121D-01 + MO Center= 9.0D-02, -5.6D-01, -6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.257902 6 C pz 5 0.200275 1 C pz + 33 0.183770 6 C pz 38 -0.177777 9 H s + 39 -0.159188 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.874212D-01 + MO Center= -4.6D-01, -8.1D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306894 1 C pz 9 0.245145 1 C pz + 29 -0.219215 6 C pz 19 -0.209436 3 H s + 20 -0.196763 3 H s 33 -0.176301 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.718836D-01 + MO Center= -5.1D-01, -1.1D-02, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.277522 1 C py 8 0.218739 1 C py + 42 0.201685 10 C px 21 0.171238 4 H s + 23 -0.171090 5 H s 24 -0.167618 5 H s + 22 0.157889 4 H s 51 0.154968 12 H s + 52 0.152630 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.614336D-01 + MO Center= 6.4D-01, -3.0D-01, 7.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.266764 6 C py 13 -0.237207 2 C py + 32 0.214757 6 C py 43 0.209105 10 C py + 36 0.184663 8 H s 37 0.184571 8 H s + 35 -0.158804 7 H s 34 -0.150441 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.304527D-01 + MO Center= 4.1D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.292181 2 C px 3 -0.225450 1 C px + 27 -0.220696 6 C px 16 0.205597 2 C px + 7 -0.185634 1 C px 31 -0.173922 6 C px + 42 -0.169455 10 C px 50 0.163493 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.374602D-01 + MO Center= 2.9D-02, 6.7D-01, 4.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371632 10 C pz 44 0.345265 10 C pz + 18 0.318541 2 C pz 14 0.307586 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.308986D-02 + MO Center= -3.4D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.617631 2 C pz 48 -0.619874 10 C pz + 20 0.404304 3 H s 14 0.371546 2 C pz + 39 0.351481 9 H s 44 -0.327511 10 C pz + 6 -0.159908 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172096D-01 + MO Center= 5.1D-02, -4.3D-01, 9.6D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245517 1 C s 30 1.178637 6 C s + 24 -0.729240 5 H s 35 -0.658903 7 H s + 39 -0.632594 9 H s 37 -0.622342 8 H s + 22 -0.610933 4 H s 45 0.596010 10 C s + 20 -0.579731 3 H s 52 -0.563947 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.587605D-01 + MO Center= 4.4D-01, -2.3D-01, 1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.935537 8 H s 35 -0.715315 7 H s + 32 -0.701754 6 C py 22 0.696182 4 H s + 52 0.696465 12 H s 8 -0.691737 1 C py + 24 -0.651576 5 H s 39 -0.580224 9 H s + 45 -0.504859 10 C s 31 -0.486942 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694310D-01 + MO Center= -3.9D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.155324 11 H s 46 0.791771 10 C px + 22 0.746012 4 H s 52 -0.720899 12 H s + 7 0.674909 1 C px 35 0.473705 7 H s + 31 0.413110 6 C px 24 -0.399547 5 H s + 16 0.360743 2 C px 37 -0.358390 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.795179D-01 + MO Center= -1.4D-01, 4.2D-02, -2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.047162 10 C s 52 -0.856359 12 H s + 20 0.814082 3 H s 39 0.731717 9 H s + 22 0.686918 4 H s 6 -0.682905 1 C s + 33 0.621840 6 C pz 35 -0.620255 7 H s + 9 0.595171 1 C pz 50 -0.535298 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.838678D-01 + MO Center= -9.6D-02, -8.8D-01, -1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729330 1 C s 30 -1.598658 6 C s + 39 1.041762 9 H s 24 -0.909080 5 H s + 20 -0.757218 3 H s 37 0.669897 8 H s + 22 -0.663977 4 H s 35 0.527337 7 H s + 33 0.361692 6 C pz 16 0.312721 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.037150D-01 + MO Center= -3.4D-02, 1.9D-01, 9.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.384840 10 C s 50 -0.902853 11 H s + 30 -0.861177 6 C s 9 -0.753556 1 C pz + 20 -0.727275 3 H s 52 -0.699609 12 H s + 37 0.677080 8 H s 35 0.649741 7 H s + 24 0.641198 5 H s 33 -0.596817 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.084608D-01 + MO Center= -8.0D-02, -9.7D-01, -1.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.088662 3 H s 39 -0.957074 9 H s + 35 0.939472 7 H s 9 0.927725 1 C pz + 33 -0.891274 6 C pz 24 -0.671113 5 H s + 22 -0.537446 4 H s 30 -0.502266 6 C s + 37 0.486434 8 H s 15 0.340960 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.334036D-01 + MO Center= 2.2D-02, 7.2D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.948493 4 H s 32 0.949213 6 C py + 37 -0.936162 8 H s 50 -0.851664 11 H s + 24 -0.798125 5 H s 35 0.782168 7 H s + 8 -0.768114 1 C py 46 -0.653921 10 C px + 52 0.651023 12 H s 15 -0.596964 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.578856D-01 + MO Center= -1.2D-01, -3.3D-01, 1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.832473 2 C s 6 -1.144228 1 C s + 31 1.100426 6 C px 30 -1.030051 6 C s + 7 -0.941089 1 C px 45 -0.742170 10 C s + 17 -0.683049 2 C py 8 -0.662813 1 C py + 37 -0.444953 8 H s 47 0.400559 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.443454D-01 + MO Center= 1.5D-01, 2.4D-01, 1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.288934 2 C px 46 -1.454435 10 C px + 30 -1.179132 6 C s 52 1.181215 12 H s + 6 1.041357 1 C s 50 -1.042067 11 H s + 31 0.999753 6 C px 8 0.942439 1 C py + 32 -0.944287 6 C py 7 0.855204 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.183905D-01 + MO Center= 4.4D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079473 2 C py 45 -2.946555 10 C s + 47 2.765486 10 C py 15 2.289920 2 C s + 7 0.889201 1 C px 31 -0.806965 6 C px + 37 0.583022 8 H s 6 0.561219 1 C s + 22 0.531021 4 H s 32 -0.391145 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.527813D-01 + MO Center= -1.1D-01, -4.6D-01, 6.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.602481 6 C px 8 0.585418 1 C py + 27 -0.454368 6 C px 43 0.383852 10 C py + 7 -0.369090 1 C px 21 -0.370181 4 H s + 3 0.359991 1 C px 4 -0.352181 1 C py + 36 -0.335931 8 H s 23 0.291043 5 H s + + + center of mass + -------------- + x = -0.02295757 y = 0.06642703 z = 0.10648135 + + moments of inertia (a.u.) + ------------------ + 198.805374717976 -8.507736037107 17.023486999355 + -8.507736037107 211.581138497657 3.296085220469 + 17.023486999355 3.296085220469 383.427407995717 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.036914 0.387113 0.387113 -0.811141 + 1 0 1 0 -0.204157 -0.465315 -0.465315 0.726474 + 1 0 0 1 -0.131699 -1.448154 -1.448154 2.764609 + + 2 2 0 0 -18.876308 -74.340945 -74.340945 129.805582 + 2 1 1 0 0.151889 -2.681001 -2.681001 5.513890 + 2 1 0 1 -0.077712 5.382092 5.382092 -10.841897 + 2 0 2 0 -19.402834 -69.292047 -69.292047 119.181259 + 2 0 1 1 -0.385759 1.033215 1.033215 -2.452189 + 2 0 0 2 -20.849646 -16.796722 -16.796722 12.743799 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.448278 -1.276275 0.308923 0.001161 -0.002590 -0.002222 + 2 C -0.037075 0.276736 0.319987 0.001237 -0.001346 0.001549 + 3 H -2.791719 -2.076841 -1.589206 -0.002383 -0.003057 -0.002257 + 4 H -4.060104 -0.097114 0.809394 0.004317 0.000678 -0.001391 + 5 H -2.318709 -2.894381 1.601054 0.000726 -0.002970 -0.002023 + 6 C 2.302278 -1.269122 -0.122450 0.000594 0.000111 0.003825 + 7 H 2.371833 -3.007897 1.003823 0.001308 0.000377 0.005950 + 8 H 4.059259 -0.212825 0.144759 0.001674 -0.001106 0.000145 + 9 H 2.001166 -1.591756 -2.142168 -0.016764 0.019199 0.004337 + 10 C 0.104196 2.771246 0.028288 0.002384 -0.001812 -0.004538 + 11 H -1.549417 3.971295 0.042634 0.001115 -0.003261 0.000547 + 12 H 1.949827 3.620484 -0.314166 0.004631 -0.004222 -0.003920 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36165610534186 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 846.5 + Time prior to 1st pass: 846.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.814D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3243800251 -2.77D+02 2.02D-04 6.62D-05 847.3 + d= 0,ls=0.0,diis 2 -156.3243921153 -1.21D-05 8.37D-05 7.54D-06 847.5 + d= 0,ls=0.0,diis 3 -156.3243920938 2.16D-08 4.30D-05 8.13D-06 847.9 + d= 0,ls=0.0,diis 4 -156.3243931198 -1.03D-06 8.95D-06 3.69D-07 848.2 + d= 0,ls=0.0,diis 5 -156.3243931656 -4.58D-08 2.12D-06 9.35D-09 848.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3243931671 -1.42D-09 4.59D-07 4.06D-10 848.8 + d= 0,ls=0.0,diis 7 -156.3243931671 -5.53D-11 2.35D-07 4.13D-11 849.0 + + + Total DFT energy = -156.324393167110 + One electron energy = -446.965946046295 + Coulomb energy = 194.734457297952 + Exchange-Corr. energy = -24.589078764618 + Nuclear repulsion energy = 120.496174345851 + + Numeric. integr. density = 32.000023119939 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009375D+01 + MO Center= 4.9D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985400 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.209275D-01 + MO Center= 1.1D-01, 4.7D-02, 2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.368299 2 C s 30 0.255835 6 C s + 6 0.193759 1 C s 10 -0.163626 2 C s + 11 0.162975 2 C s 45 0.161882 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.956293D-01 + MO Center= -6.5D-01, -5.1D-01, 1.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558299 1 C s 30 -0.303442 6 C s + 1 -0.182572 1 C s 2 0.172593 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.735790D-01 + MO Center= 3.6D-01, 4.6D-01, 1.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422954 10 C s 30 0.400492 6 C s + 13 -0.197347 2 C py 41 -0.170624 10 C s + 40 0.164033 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.177273D-01 + MO Center= 2.1D-01, 2.8D-01, 6.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477971 2 C s 45 -0.284322 10 C s + 30 -0.244864 6 C s 43 -0.185710 10 C py + 6 -0.182514 1 C s 27 -0.164859 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.649332D-01 + MO Center= 2.3D-01, -1.9D-01, 8.1D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.178486 10 C px 29 0.170642 6 C pz + 28 -0.162155 6 C py 34 0.155563 7 H s + 12 -0.154045 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.456315D-01 + MO Center= -1.2D-02, 2.2D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.221471 10 C py 13 0.219156 2 C py + 27 0.189335 6 C px 3 -0.184413 1 C px + 45 -0.158664 10 C s 17 0.156714 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.326871D-01 + MO Center= -2.3D-01, 2.0D-02, 1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206049 10 C px 5 0.179482 1 C pz + 29 0.168473 6 C pz 23 0.152706 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.928716D-01 + MO Center= -7.0D-01, -5.3D-01, -9.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293315 1 C pz 9 0.234244 1 C pz + 19 -0.209379 3 H s 20 -0.197597 3 H s + 29 -0.160065 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.735065D-01 + MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.261589 1 C py 42 0.224258 10 C px + 8 0.205786 1 C py 23 -0.183498 5 H s + 24 -0.179169 5 H s 51 0.167483 12 H s + 46 0.162553 10 C px 52 0.162426 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.562826D-01 + MO Center= 4.6D-01, -3.6D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.213469 6 C py 3 0.211791 1 C px + 13 -0.202003 2 C py 37 0.199169 8 H s + 36 0.187594 8 H s 32 0.170882 6 C py + 43 0.163804 10 C py 7 0.160717 1 C px + 27 0.158563 6 C px 35 -0.151488 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.239928D-01 + MO Center= 1.8D-01, 6.2D-02, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.270692 2 C px 16 0.204431 2 C px + 27 -0.189123 6 C px 28 0.177680 6 C py + 3 -0.174852 1 C px 29 0.161245 6 C pz + 50 0.153017 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.245060D-01 + MO Center= 1.2D-01, 6.6D-01, -7.6D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376422 10 C pz 44 0.343469 10 C pz + 18 0.315653 2 C pz 14 0.283127 2 C pz + 33 -0.174245 6 C pz 29 -0.170180 6 C pz + 39 0.151057 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.010966D-02 + MO Center= -7.8D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.656902 2 C pz 48 -0.594270 10 C pz + 20 0.448844 3 H s 39 0.383172 9 H s + 14 0.375390 2 C pz 44 -0.307739 10 C pz + 6 -0.211652 1 C s 9 0.161719 1 C pz + 37 -0.159135 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.072922D-01 + MO Center= 3.2D-01, -6.0D-01, -1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.188916 6 C s 6 1.002014 1 C s + 39 -0.873119 9 H s 35 -0.706507 7 H s + 24 -0.692581 5 H s 20 -0.480716 3 H s + 45 0.456645 10 C s 52 -0.448579 12 H s + 37 -0.426134 8 H s 15 0.421283 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.497435D-01 + MO Center= 2.8D-01, 1.4D-01, 1.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.947101 4 H s 37 0.876244 8 H s + 6 -0.806026 1 C s 39 -0.748180 9 H s + 52 0.669644 12 H s 45 -0.588322 10 C s + 32 -0.484896 6 C py 31 -0.482054 6 C px + 33 -0.476649 6 C pz 47 -0.445385 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.659229D-01 + MO Center= 2.8D-01, 1.3D-01, 3.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.987873 11 H s 35 0.898168 7 H s + 39 -0.685721 9 H s 33 -0.656741 6 C pz + 37 -0.642284 8 H s 46 0.616991 10 C px + 32 0.546407 6 C py 52 -0.488960 12 H s + 7 0.429905 1 C px 22 0.347932 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.712095D-01 + MO Center= -3.9D-01, -1.1D-01, 7.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.986280 5 H s 52 0.907278 12 H s + 22 -0.842587 4 H s 39 -0.677222 9 H s + 30 0.671370 6 C s 7 -0.639860 1 C px + 8 0.525662 1 C py 46 -0.527107 10 C px + 45 -0.518938 10 C s 9 -0.436402 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.792411D-01 + MO Center= -5.9D-01, -6.0D-01, -6.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.852812 1 C s 20 -1.099632 3 H s + 24 -0.965690 5 H s 30 -0.952088 6 C s + 45 -0.646563 10 C s 37 0.521809 8 H s + 35 0.511791 7 H s 52 0.495241 12 H s + 50 0.471689 11 H s 22 -0.462209 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.005397D-01 + MO Center= 9.1D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.446165 6 C s 45 -1.275166 10 C s + 37 -1.083783 8 H s 35 -0.905651 7 H s + 50 0.908695 11 H s 52 0.728372 12 H s + 33 0.670690 6 C pz 15 -0.436863 2 C s + 17 0.400897 2 C py 39 0.391201 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092303D-01 + MO Center= -1.1D+00, -4.8D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.318676 3 H s 9 1.171531 1 C pz + 22 -0.932595 4 H s 45 -0.781907 10 C s + 24 -0.638744 5 H s 39 -0.535846 9 H s + 15 0.481795 2 C s 50 0.459524 11 H s + 18 -0.402630 2 C pz 35 0.403560 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.350590D-01 + MO Center= -7.2D-02, 4.3D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.980169 11 H s 32 0.962648 6 C py + 35 0.921532 7 H s 24 -0.880027 5 H s + 22 0.832347 4 H s 8 -0.741050 1 C py + 37 -0.725863 8 H s 46 -0.692352 10 C px + 52 0.608536 12 H s 30 0.567003 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.569075D-01 + MO Center= -2.1D-01, -3.5D-01, 8.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.782065 2 C s 6 -1.190179 1 C s + 31 1.102709 6 C px 7 -0.928204 1 C px + 30 -0.923515 6 C s 8 -0.722324 1 C py + 45 -0.688792 10 C s 17 -0.681739 2 C py + 37 -0.512568 8 H s 47 0.413019 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.382513D-01 + MO Center= 2.0D-01, 2.9D-01, 2.5D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.217480 2 C px 46 -1.442213 10 C px + 30 -1.245388 6 C s 52 1.195813 12 H s + 31 1.054288 6 C px 50 -1.032030 11 H s + 6 0.996426 1 C s 8 0.909540 1 C py + 32 -0.898598 6 C py 7 0.785915 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.051161D-01 + MO Center= 4.5D-02, 1.1D+00, 9.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.990565 2 C py 45 -2.928670 10 C s + 47 2.651755 10 C py 15 2.286636 2 C s + 7 0.849842 1 C px 31 -0.737846 6 C px + 6 0.560436 1 C s 37 0.552942 8 H s + 48 -0.519584 10 C pz 22 0.435167 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.494662D-01 + MO Center= -5.9D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.695643 6 C px 8 0.586787 1 C py + 27 -0.446127 6 C px 7 -0.425259 1 C px + 3 0.418235 1 C px 21 -0.350802 4 H s + 43 0.344095 10 C py 36 -0.334429 8 H s + 15 0.328613 2 C s 4 -0.309715 1 C py + + + center of mass + -------------- + x = -0.03117663 y = 0.09240683 z = 0.12364782 + + moments of inertia (a.u.) + ------------------ + 196.372394025597 -11.523296316437 13.842849894664 + -11.523296316437 210.003415122820 8.431081472193 + 13.842849894664 8.431081472193 379.620408939705 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.079706 0.566801 0.566801 -1.213307 + 1 0 1 0 -0.209620 -1.003555 -1.003555 1.797489 + 1 0 0 1 -0.099816 -1.710832 -1.710832 3.321847 + + 2 2 0 0 -18.978547 -73.690190 -73.690190 128.401833 + 2 1 1 0 0.332019 -3.772555 -3.772555 7.877130 + 2 1 0 1 0.174431 4.393143 4.393143 -8.611855 + 2 0 2 0 -19.715925 -68.553525 -68.553525 117.391125 + 2 0 1 1 -0.671457 2.529780 2.529780 -5.731017 + 2 0 0 2 -20.966267 -16.794331 -16.794331 12.622394 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.441255 -1.289600 0.309113 0.002222 -0.004539 -0.005173 + 2 C -0.047485 0.297872 0.392107 0.007540 -0.009709 -0.013642 + 3 H -2.893118 -1.942537 -1.626485 -0.004838 -0.004436 -0.003477 + 4 H -4.001911 -0.133101 0.976697 0.007785 0.001648 -0.001602 + 5 H -2.262585 -3.000266 1.469437 0.000914 -0.003601 -0.002255 + 6 C 2.308743 -1.218835 -0.054736 0.006763 -0.008643 0.011872 + 7 H 2.351360 -3.059127 0.947903 0.003863 -0.004557 0.021892 + 8 H 4.074418 -0.202825 0.303718 0.003780 -0.001869 0.000627 + 9 H 1.653923 -0.843482 -2.056291 -0.043044 0.050127 0.006388 + 10 C 0.091800 2.776494 -0.044410 0.004624 -0.003443 -0.016564 + 11 H -1.556696 3.960540 0.037438 0.004135 -0.006727 0.005124 + 12 H 1.950484 3.622705 -0.343015 0.006257 -0.004251 -0.003188 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32439316711020 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 849.7 + Time prior to 1st pass: 849.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.944D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2317978024 -2.77D+02 1.35D-04 1.93D-05 850.4 + d= 0,ls=0.0,diis 2 -156.2318024243 -4.62D-06 3.76D-05 1.19D-06 850.8 + d= 0,ls=0.0,diis 3 -156.2318024130 1.14D-08 1.79D-05 1.59D-06 851.1 + d= 0,ls=0.0,diis 4 -156.2318026115 -1.99D-07 4.21D-06 2.25D-08 851.4 + d= 0,ls=0.0,diis 5 -156.2318026134 -1.94D-09 2.17D-06 9.25D-09 851.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2318026146 -1.21D-09 6.63D-07 1.26D-09 851.9 + d= 0,ls=0.0,diis 7 -156.2318026148 -1.90D-10 1.82D-07 2.19D-11 852.3 + + + Total DFT energy = -156.231802614796 + One electron energy = -446.275684567382 + Coulomb energy = 194.291680361827 + Exchange-Corr. energy = -24.528600694254 + Nuclear repulsion energy = 120.280802285014 + + Numeric. integr. density = 31.999984312881 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009057D+01 + MO Center= 4.9D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985554 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.428362D-01 + MO Center= 1.2D-01, 5.5D-02, -3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449986 2 C s 30 0.187957 6 C s + 10 -0.173422 2 C s 6 0.167610 1 C s + 11 0.163710 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.034118D-01 + MO Center= -8.0D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574587 1 C s 30 -0.203401 6 C s + 1 -0.188598 1 C s 2 0.178754 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.662131D-01 + MO Center= 4.3D-01, 4.1D-01, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413086 10 C s 30 0.403699 6 C s + 13 -0.200989 2 C py 41 -0.162044 10 C s + 40 0.158147 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307554D-01 + MO Center= 4.8D-01, 1.1D-01, 8.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460123 2 C s 30 -0.327955 6 C s + 45 -0.300908 10 C s 6 -0.163927 1 C s + 27 -0.159792 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.761352D-01 + MO Center= -1.3D-01, -1.5D-01, 1.7D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.178089 2 C px 42 0.170831 10 C px + 15 -0.167295 2 C s 28 0.152882 6 C py + 3 -0.152011 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.493114D-01 + MO Center= -5.4D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207424 2 C py 43 -0.200653 10 C py + 27 0.192662 6 C px 45 -0.185912 10 C s + 4 0.180614 1 C py 17 0.167425 2 C py + 3 -0.157011 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.316204D-01 + MO Center= -6.2D-01, -2.2D-01, 4.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280093 1 C pz 9 0.220731 1 C pz + 19 -0.155128 3 H s 42 0.153064 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.842612D-01 + MO Center= -5.5D-01, 8.0D-04, 6.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233794 10 C py 13 0.224312 2 C py + 4 -0.202606 1 C py 21 -0.175435 4 H s + 22 -0.171236 4 H s 8 -0.160326 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.759973D-01 + MO Center= 9.0D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245699 10 C px 4 0.184913 1 C py + 28 -0.178608 6 C py 46 0.179227 10 C px + 51 0.152255 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.595731D-01 + MO Center= 1.9D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.215017 1 C px 7 0.168630 1 C px + 37 0.167905 8 H s 28 0.161439 6 C py + 13 -0.157533 2 C py 12 -0.154691 2 C px + 36 0.153541 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.390790D-01 + MO Center= 1.1D-01, -5.6D-02, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.236378 2 C px 39 -0.191980 9 H s + 27 -0.177538 6 C px 16 0.175592 2 C px + 14 0.174427 2 C pz 28 0.156348 6 C py + 18 0.151412 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.760759D-01 + MO Center= 5.2D-01, 4.3D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.428731 10 C pz 33 0.390482 6 C pz + 44 -0.340387 10 C pz 29 0.291942 6 C pz + 18 -0.194101 2 C pz 30 -0.175021 6 C s + 39 -0.173015 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.164637D-02 + MO Center= 2.5D-01, 3.6D-01, -8.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.596801 2 C pz 48 -0.547342 10 C pz + 30 0.451406 6 C s 33 -0.376754 6 C pz + 14 0.332039 2 C pz 44 -0.299852 10 C pz + 45 0.295726 10 C s 20 0.282405 3 H s + 29 -0.215965 6 C pz 35 -0.201998 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.507333D-02 + MO Center= 4.3D-01, -2.3D-01, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.226994 9 H s 30 -0.527120 6 C s + 18 0.497234 2 C pz 20 0.439318 3 H s + 33 0.375605 6 C pz 6 -0.327130 1 C s + 15 -0.305672 2 C s 38 0.232019 9 H s + 14 0.225123 2 C pz 35 0.212341 7 H s + + Vector 19 Occ=0.000000D+00 E= 1.285762D-01 + MO Center= -3.3D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.380727 1 C s 22 -0.854529 4 H s + 24 -0.851291 5 H s 52 -0.654945 12 H s + 37 -0.651346 8 H s 45 0.598640 10 C s + 30 0.539261 6 C s 47 0.502792 10 C py + 50 -0.486946 11 H s 35 -0.477294 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.607744D-01 + MO Center= 1.7D-01, -7.2D-01, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.094020 7 H s 32 0.824439 6 C py + 37 -0.792106 8 H s 8 0.773031 1 C py + 24 0.773270 5 H s 22 -0.699387 4 H s + 6 0.559253 1 C s 15 -0.408924 2 C s + 33 -0.367955 6 C pz 52 -0.320157 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.645384D-01 + MO Center= -7.1D-01, 2.3D-01, 2.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.922901 4 H s 50 0.896380 11 H s + 24 -0.866625 5 H s 7 0.801621 1 C px + 52 -0.760182 12 H s 46 0.708394 10 C px + 8 -0.487864 1 C py 6 0.469093 1 C s + 30 -0.376259 6 C s 16 0.361825 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.766107D-01 + MO Center= -2.7D-01, -2.3D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.647284 1 C s 20 -1.154804 3 H s + 30 -0.777503 6 C s 52 0.778492 12 H s + 37 0.732722 8 H s 45 -0.713255 10 C s + 24 -0.658794 5 H s 22 -0.531156 4 H s + 35 0.433133 7 H s 31 -0.402278 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.986719D-01 + MO Center= 7.3D-01, -1.1D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.717146 6 C s 37 -1.009220 8 H s + 45 -1.003603 10 C s 35 -0.957623 7 H s + 50 0.705224 11 H s 52 0.658838 12 H s + 15 -0.649828 2 C s 20 -0.600497 3 H s + 9 -0.519372 1 C pz 22 0.379220 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.059070D-01 + MO Center= -9.2D-01, 1.5D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.375197 10 C s 20 -1.184246 3 H s + 9 -1.082759 1 C pz 50 -0.858135 11 H s + 22 0.777785 4 H s 24 0.658512 5 H s + 52 -0.654751 12 H s 15 -0.486345 2 C s + 18 0.439518 2 C pz 39 0.392284 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.403760D-01 + MO Center= -3.1D-01, 2.0D-02, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.487840 2 C s 7 -0.980146 1 C px + 6 -0.953815 1 C s 50 0.906849 11 H s + 30 -0.798485 6 C s 45 -0.754853 10 C s + 31 0.745270 6 C px 46 0.673820 10 C px + 24 0.564895 5 H s 17 -0.506584 2 C py + + Vector 26 Occ=0.000000D+00 E= 2.437636D-01 + MO Center= 2.1D-01, -8.9D-02, 2.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.266745 2 C s 35 1.002477 7 H s + 37 -1.000357 8 H s 8 -0.923191 1 C py + 32 0.807299 6 C py 22 0.784711 4 H s + 6 -0.713445 1 C s 52 0.690299 12 H s + 50 -0.676747 11 H s 24 -0.593496 5 H s + + Vector 27 Occ=0.000000D+00 E= 3.437331D-01 + MO Center= 3.1D-01, 1.8D-01, 6.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.305323 2 C px 30 -1.350536 6 C s + 46 -1.336754 10 C px 32 -1.194318 6 C py + 15 1.083782 2 C s 31 1.042288 6 C px + 52 1.020988 12 H s 50 -0.997186 11 H s + 6 0.939264 1 C s 7 0.850619 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.949731D-01 + MO Center= 1.4D-01, 9.2D-01, -2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.825808 2 C py 45 -2.435470 10 C s + 47 2.348520 10 C py 15 1.570266 2 C s + 31 -1.147671 6 C px 37 0.739445 8 H s + 7 0.705231 1 C px 30 0.673483 6 C s + 52 -0.488849 12 H s 48 -0.479309 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.448497D-01 + MO Center= -1.6D-01, -4.2D-01, 2.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.501788 1 C px 8 -0.487737 1 C py + 31 -0.453303 6 C px 47 0.439741 10 C py + 3 -0.437311 1 C px 43 -0.408018 10 C py + 27 0.389858 6 C px 21 0.366800 4 H s + 32 -0.338832 6 C py 39 0.310154 9 H s + + + center of mass + -------------- + x = -0.01266331 y = 0.06976868 z = 0.10557546 + + moments of inertia (a.u.) + ------------------ + 196.221962063420 -10.582078654072 7.252639369910 + -10.582078654072 212.464588744143 18.833336103458 + 7.252639369910 18.833336103458 381.610762464745 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.256888 0.343129 0.343129 -0.943146 + 1 0 1 0 -0.236855 -0.863810 -0.863810 1.490766 + 1 0 0 1 -0.050223 -1.485350 -1.485350 2.920476 + + 2 2 0 0 -19.278192 -74.179512 -74.179512 129.080832 + 2 1 1 0 0.744487 -3.609824 -3.609824 7.964136 + 2 1 0 1 0.181307 2.376580 2.376580 -4.571854 + 2 0 2 0 -20.406442 -68.609413 -68.609413 116.812383 + 2 0 1 1 -0.691907 5.646968 5.646968 -11.985842 + 2 0 0 2 -21.122354 -16.905705 -16.905705 12.689055 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.439551 -1.299271 0.301565 0.001659 -0.003793 -0.003300 + 2 C 0.019659 0.217231 0.284162 0.012813 -0.021204 -0.005659 + 3 H -2.985211 -1.915120 -1.610472 -0.003502 -0.002174 -0.002765 + 4 H -3.940415 -0.097486 1.036457 0.004184 0.000851 -0.001610 + 5 H -2.266984 -3.002074 1.466392 -0.000260 -0.002436 -0.001659 + 6 C 2.367315 -1.271227 0.123634 0.003687 -0.005673 0.025701 + 7 H 2.393070 -3.130103 1.066091 0.003892 -0.004218 0.020729 + 8 H 4.113865 -0.201584 0.294064 0.001791 -0.000298 -0.001703 + 9 H 1.121616 -0.139530 -2.037300 -0.042414 0.056905 -0.010990 + 10 C 0.092991 2.757931 -0.209532 0.006858 -0.007524 -0.026726 + 11 H -1.562244 3.894390 0.038696 0.006807 -0.006432 0.007939 + 12 H 1.940673 3.654292 -0.332426 0.004484 -0.004005 0.000044 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23180261479638 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 852.9 + Time prior to 1st pass: 852.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.942D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2296394179 -2.76D+02 1.38D-04 1.97D-05 853.5 + d= 0,ls=0.0,diis 2 -156.2296442327 -4.81D-06 4.02D-05 1.27D-06 853.8 + d= 0,ls=0.0,diis 3 -156.2296441810 5.17D-08 2.25D-05 1.98D-06 854.1 + d= 0,ls=0.0,diis 4 -156.2296444211 -2.40D-07 7.25D-06 1.13D-07 854.4 + d= 0,ls=0.0,diis 5 -156.2296444361 -1.49D-08 2.52D-06 1.10D-08 854.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2296444377 -1.65D-09 6.06D-07 8.79D-10 855.0 + d= 0,ls=0.0,diis 7 -156.2296444378 -1.28D-10 1.85D-07 2.24D-11 855.2 + + + Total DFT energy = -156.229644437828 + One electron energy = -446.230644025749 + Coulomb energy = 194.266981694981 + Exchange-Corr. energy = -24.528014578693 + Nuclear repulsion energy = 120.262032471632 + + Numeric. integr. density = 31.999977932952 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009084D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.433938D-01 + MO Center= 1.1D-01, 8.6D-02, -4.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452562 2 C s 45 0.185157 10 C s + 10 -0.173740 2 C s 6 0.167428 1 C s + 11 0.163866 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.036481D-01 + MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574708 1 C s 45 -0.200416 10 C s + 1 -0.188712 1 C s 2 0.178895 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.659838D-01 + MO Center= 5.5D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412315 6 C s 45 -0.403428 10 C s + 13 -0.176094 2 C py 26 0.161629 6 C s + 25 -0.157819 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.312124D-01 + MO Center= 3.3D-01, 3.8D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459346 2 C s 45 -0.329516 10 C s + 30 -0.302494 6 C s 43 -0.184229 10 C py + 6 -0.162992 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.763700D-01 + MO Center= -2.1D-01, -2.3D-02, -1.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187271 1 C px 15 0.168928 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.494290D-01 + MO Center= 4.9D-02, -5.8D-02, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221814 1 C py 27 0.199666 6 C px + 30 0.185621 6 C s 42 -0.164479 10 C px + 8 0.157535 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.318596D-01 + MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260361 1 C pz 9 0.206177 1 C pz + 28 0.177856 6 C py 19 -0.155708 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.838237D-01 + MO Center= -3.0D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.190591 1 C pz 27 0.179083 6 C px + 23 0.177001 5 H s 24 0.172969 5 H s + 28 -0.168844 6 C py 12 -0.163840 2 C px + 43 -0.159952 10 C py 9 0.155083 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.760931D-01 + MO Center= 1.6D-01, 8.1D-02, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.229751 10 C px 28 0.211541 6 C py + 4 -0.190388 1 C py 46 -0.172846 10 C px + 32 0.157287 6 C py 8 -0.150419 1 C py + + Vector 14 Occ=2.000000D+00 E=-3.599779D-01 + MO Center= -4.4D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.225217 2 C px 3 0.221527 1 C px + 42 0.201801 10 C px 7 0.176847 1 C px + 27 0.173233 6 C px 52 0.163535 12 H s + 46 0.159858 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.400569D-01 + MO Center= 4.9D-03, 1.2D-01, -6.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254728 2 C py 43 -0.198504 10 C py + 39 -0.191657 9 H s 17 0.189539 2 C py + 44 0.173031 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.742880D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.422934 6 C pz 48 -0.399588 10 C pz + 29 0.328500 6 C pz 44 -0.309835 10 C pz + 18 0.209747 2 C pz 45 0.173640 10 C s + 39 0.168457 9 H s 14 0.152498 2 C pz + + Vector 17 Occ=0.000000D+00 E= 2.024674D-02 + MO Center= 4.4D-01, 1.1D-01, -8.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.531641 2 C pz 33 -0.532886 6 C pz + 45 0.495468 10 C s 48 -0.418008 10 C pz + 30 0.309999 6 C s 14 0.302275 2 C pz + 29 -0.295761 6 C pz 44 -0.238137 10 C pz + 20 0.235944 3 H s 39 -0.219699 9 H s + + Vector 18 Occ=0.000000D+00 E= 3.415669D-02 + MO Center= 1.1D-01, 2.4D-01, -7.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.212671 9 H s 18 0.570499 2 C pz + 20 0.467571 3 H s 45 -0.457977 10 C s + 6 -0.323718 1 C s 15 -0.319819 2 C s + 48 0.314621 10 C pz 14 0.262111 2 C pz + 38 0.222905 9 H s 50 0.179759 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.283511D-01 + MO Center= -3.4D-01, -1.4D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.381640 1 C s 24 -0.858431 5 H s + 22 -0.852528 4 H s 37 -0.651094 8 H s + 52 -0.646850 12 H s 30 0.596108 6 C s + 45 0.545948 10 C s 47 0.532346 10 C py + 35 -0.486603 7 H s 50 -0.485054 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.610479D-01 + MO Center= -5.8D-01, 5.6D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.082995 11 H s 46 0.858410 10 C px + 52 -0.793029 12 H s 22 0.786172 4 H s + 24 -0.713154 5 H s 7 0.700665 1 C px + 6 0.562106 1 C s 8 -0.448224 1 C py + 15 -0.416115 2 C s 37 -0.314781 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.643673D-01 + MO Center= -2.3D-01, -6.3D-01, 4.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.913104 1 C py 24 0.905372 5 H s + 35 0.905477 7 H s 22 -0.872076 4 H s + 37 -0.748654 8 H s 32 0.677370 6 C py + 6 0.509525 1 C s 45 -0.375946 10 C s + 15 -0.351303 2 C s 50 0.314651 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.765821D-01 + MO Center= -3.0D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.641662 1 C s 20 -1.155001 3 H s + 37 0.792895 8 H s 45 -0.766839 10 C s + 52 0.733237 12 H s 30 -0.717908 6 C s + 22 -0.639353 4 H s 24 -0.546076 5 H s + 31 -0.446853 6 C px 50 0.426655 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.990268D-01 + MO Center= 2.8D-01, 7.3D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.727751 10 C s 30 -1.015065 6 C s + 52 -1.011949 12 H s 50 -0.965295 11 H s + 35 0.706216 7 H s 37 0.668714 8 H s + 15 -0.633328 2 C s 20 -0.586888 3 H s + 9 -0.540926 1 C pz 17 -0.404100 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.056895D-01 + MO Center= -3.5D-01, -8.6D-01, 1.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.371723 6 C s 20 -1.189543 3 H s + 9 -1.094749 1 C pz 35 -0.853870 7 H s + 24 0.782071 5 H s 22 0.656076 4 H s + 37 -0.647731 8 H s 15 -0.503845 2 C s + 39 0.401609 9 H s 18 0.398232 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.399034D-01 + MO Center= -2.0D-01, -2.2D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.534303 2 C s 6 -0.981902 1 C s + 35 0.879404 7 H s 47 0.858536 10 C py + 45 -0.799431 10 C s 8 -0.795211 1 C py + 30 -0.764869 6 C s 7 -0.656609 1 C px + 31 0.613929 6 C px 22 0.539629 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.442097D-01 + MO Center= 2.4D-02, 3.1D-01, 2.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.165800 2 C s 46 1.032485 10 C px + 50 1.024385 11 H s 52 -1.008335 12 H s + 7 -0.848226 1 C px 24 0.778924 5 H s + 35 -0.711891 7 H s 37 0.708415 8 H s + 32 -0.664371 6 C py 6 -0.660962 1 C s + + Vector 27 Occ=0.000000D+00 E= 3.440807D-01 + MO Center= 2.9D-01, 2.2D-01, 6.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.724928 2 C py 16 1.534329 2 C px + 47 1.481282 10 C py 32 -1.430928 6 C py + 45 -1.351140 10 C s 7 1.134694 1 C px + 15 1.112609 2 C s 37 1.010361 8 H s + 35 -0.993458 7 H s 6 0.935837 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.946715D-01 + MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.401251 6 C s 16 2.241087 2 C px + 31 2.188529 6 C px 17 -1.759518 2 C py + 15 1.518468 2 C s 32 -0.981238 6 C py + 47 -0.857280 10 C py 8 0.825575 1 C py + 46 -0.802801 10 C px 52 0.747077 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.449024D-01 + MO Center= -4.5D-01, 7.9D-02, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624243 1 C py 46 -0.531108 10 C px + 4 -0.483520 1 C py 31 0.400918 6 C px + 42 0.401787 10 C px 23 0.369363 5 H s + 27 -0.366608 6 C px 9 -0.350063 1 C pz + 39 0.310327 9 H s 49 -0.276326 11 H s + + + center of mass + -------------- + x = 0.02084640 y = 0.01189644 z = 0.11417945 + + moments of inertia (a.u.) + ------------------ + 196.522676162518 -11.863487025246 -1.325784256762 + -11.863487025246 216.885708174377 33.492958688543 + -1.325784256762 33.492958688543 377.405440552984 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.332405 -0.077689 -0.077689 -0.177027 + 1 0 1 0 -0.117725 -0.144885 -0.144885 0.172046 + 1 0 0 1 -0.072801 -1.596737 -1.596737 3.120672 + + 2 2 0 0 -19.320861 -74.055552 -74.055552 128.790242 + 2 1 1 0 0.688091 -4.092320 -4.092320 8.872731 + 2 1 0 1 -0.422508 -0.346162 -0.346162 0.269816 + 2 0 2 0 -20.083271 -67.357572 -67.357572 114.631873 + 2 0 1 1 0.320794 10.326509 10.326509 -20.332223 + 2 0 0 2 -21.427427 -18.326941 -18.326941 15.226455 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.428484 -1.318424 0.304111 -0.001908 0.002417 -0.004037 + 2 C 0.138335 0.009890 0.308875 -0.010606 0.019747 -0.010585 + 3 H -2.994370 -1.899169 -1.612280 -0.003144 -0.002373 -0.002612 + 4 H -3.918903 -0.080797 1.033250 -0.001945 0.000471 -0.002122 + 5 H -2.292730 -3.010615 1.468657 0.002886 0.002566 -0.001859 + 6 C 2.382135 -1.288777 0.402215 0.000380 0.003455 -0.027957 + 7 H 2.443195 -3.180058 1.121635 -0.002521 0.010161 0.005601 + 8 H 4.119163 -0.196811 0.253035 -0.001108 0.005710 -0.001451 + 9 H 0.722180 0.561507 -2.140415 0.026441 -0.063077 0.006980 + 10 C 0.134304 2.680218 -0.468237 -0.005794 0.010981 0.022081 + 11 H -1.541720 3.816144 0.007342 -0.003468 0.009018 0.017928 + 12 H 1.928419 3.664398 -0.292338 0.000784 0.000923 -0.001967 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.22964443782814 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 855.9 + Time prior to 1st pass: 855.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.849D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3226162913 -2.77D+02 2.00D-04 6.44D-05 856.7 + d= 0,ls=0.0,diis 2 -156.3226280403 -1.17D-05 8.44D-05 7.74D-06 857.1 + d= 0,ls=0.0,diis 3 -156.3226280297 1.06D-08 4.33D-05 8.22D-06 857.3 + d= 0,ls=0.0,diis 4 -156.3226290689 -1.04D-06 9.01D-06 3.77D-07 857.6 + d= 0,ls=0.0,diis 5 -156.3226291159 -4.70D-08 2.08D-06 8.48D-09 857.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3226291172 -1.30D-09 4.49D-07 3.82D-10 858.2 + d= 0,ls=0.0,diis 7 -156.3226291172 -5.34D-11 2.28D-07 3.94D-11 858.5 + + + Total DFT energy = -156.322629117212 + One electron energy = -446.920073336770 + Coulomb energy = 194.708622985290 + Exchange-Corr. energy = -24.587005114096 + Nuclear repulsion energy = 120.475826348364 + + Numeric. integr. density = 32.000023018613 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009369D+01 + MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985405 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.213644D-01 + MO Center= 8.7D-02, 9.4D-02, 1.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.369876 2 C s 45 0.255572 10 C s + 6 0.192695 1 C s 10 -0.163749 2 C s + 11 0.162851 2 C s 30 0.160879 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.957667D-01 + MO Center= -7.9D-01, -2.6D-01, 6.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559032 1 C s 45 -0.301556 10 C s + 1 -0.182821 1 C s 2 0.172837 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.734674D-01 + MO Center= 5.7D-01, 9.5D-02, 7.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423277 6 C s 45 -0.399744 10 C s + 26 0.170777 6 C s 25 -0.164184 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.180224D-01 + MO Center= 3.3D-01, 8.6D-02, 9.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477040 2 C s 30 -0.284114 6 C s + 45 -0.247524 10 C s 6 -0.181595 1 C s + 43 -0.180402 10 C py 27 -0.169509 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.653629D-01 + MO Center= -5.6D-02, 3.0D-01, -6.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.180440 10 C py 49 0.154997 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.457727D-01 + MO Center= 1.6D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206072 1 C py 42 -0.193478 10 C px + 12 -0.190380 2 C px 27 0.179501 6 C px + 30 0.159558 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.322956D-01 + MO Center= -1.2D-01, -1.9D-01, 5.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.209815 6 C py 44 0.170891 10 C pz + 21 0.153888 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.928119D-01 + MO Center= -8.0D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312346 1 C pz 9 0.248973 1 C pz + 19 -0.208718 3 H s 20 -0.197035 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735710D-01 + MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.205907 1 C py 27 -0.195039 6 C px + 3 -0.186214 1 C px 21 0.181947 4 H s + 22 0.177462 4 H s 36 -0.167433 8 H s + 8 0.165064 1 C py 37 -0.162250 8 H s + 42 0.159018 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563447D-01 + MO Center= -8.2D-02, 6.0D-01, -2.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.252738 10 C px 12 0.242656 2 C px + 46 -0.204170 10 C px 3 -0.201774 1 C px + 52 -0.198398 12 H s 51 -0.186531 12 H s + 27 -0.160959 6 C px 7 -0.158677 1 C px + 50 0.150285 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.239900D-01 + MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.298776 2 C py 44 0.220906 10 C pz + 17 0.218624 2 C py 43 -0.208438 10 C py + 48 0.182085 10 C pz 47 -0.157535 10 C py + 4 -0.155021 1 C py 35 0.151811 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.236702D-01 + MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.369401 6 C pz 29 0.335165 6 C pz + 18 0.329968 2 C pz 14 0.289145 2 C pz + 48 -0.183726 10 C pz 44 -0.181337 10 C pz + 39 0.152685 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.017267D-02 + MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.636661 2 C pz 33 -0.584327 6 C pz + 20 0.448349 3 H s 39 0.382287 9 H s + 14 0.368338 2 C pz 29 -0.295296 6 C pz + 6 -0.210716 1 C s 9 0.172907 1 C pz + 32 -0.159030 6 C py 52 -0.159473 12 H s + + Vector 18 Occ=0.000000D+00 E= 1.064547D-01 + MO Center= -3.2D-01, 5.7D-01, -3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.188928 10 C s 6 0.984143 1 C s + 39 -0.893322 9 H s 50 -0.703464 11 H s + 22 -0.682066 4 H s 20 -0.478338 3 H s + 30 0.447458 6 C s 37 -0.437187 8 H s + 15 0.419828 2 C s 48 -0.415074 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.490371D-01 + MO Center= 2.6D-01, 1.4D-01, 9.1D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.956534 5 H s 52 0.868069 12 H s + 6 -0.837491 1 C s 39 -0.758012 9 H s + 37 0.667658 8 H s 30 -0.594624 6 C s + 46 -0.574164 10 C px 48 -0.517160 10 C pz + 31 -0.454017 6 C px 35 0.429705 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.655360D-01 + MO Center= 2.3D-01, 2.5D-01, 2.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.967754 7 H s 50 0.922128 11 H s + 46 0.745138 10 C px 39 -0.667713 9 H s + 52 -0.661130 12 H s 32 0.587685 6 C py + 48 -0.539788 10 C pz 37 -0.492266 8 H s + 7 0.474465 1 C px 22 0.344783 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.710572D-01 + MO Center= -3.4D-01, -2.4D-01, 1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.014308 4 H s 8 -0.899197 1 C py + 37 0.892700 8 H s 24 -0.839650 5 H s + 45 0.676830 10 C s 39 -0.665467 9 H s + 47 -0.499048 10 C py 30 -0.489194 6 C s + 32 -0.436029 6 C py 20 -0.381305 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.791121D-01 + MO Center= -7.8D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.848389 1 C s 20 -1.111331 3 H s + 22 -0.941391 4 H s 45 -0.919610 10 C s + 30 -0.665059 6 C s 37 0.528189 8 H s + 52 0.519305 12 H s 50 0.515415 11 H s + 24 -0.479869 5 H s 35 0.464009 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.002199D-01 + MO Center= 6.8D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.454898 10 C s 30 -1.286643 6 C s + 52 -1.081470 12 H s 35 0.914336 7 H s + 50 -0.902347 11 H s 37 0.737100 8 H s + 48 0.598731 10 C pz 17 -0.460154 2 C py + 15 -0.428259 2 C s 39 0.370483 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.091183D-01 + MO Center= -9.5D-01, -6.8D-01, -1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.319532 3 H s 9 1.213310 1 C pz + 24 -0.936614 5 H s 30 -0.775300 6 C s + 22 -0.633865 4 H s 39 -0.533828 9 H s + 15 0.493482 2 C s 35 0.456703 7 H s + 50 0.408081 11 H s 18 -0.403001 2 C pz + + Vector 25 Occ=0.000000D+00 E= 2.349232D-01 + MO Center= -3.8D-02, -1.7D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.986015 7 H s 50 -0.915500 11 H s + 22 0.882381 4 H s 24 -0.821173 5 H s + 46 -0.819702 10 C px 8 -0.773126 1 C py + 52 0.714617 12 H s 32 0.606537 6 C py + 37 -0.601181 8 H s 45 -0.578085 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.564139D-01 + MO Center= -4.2D-01, 3.2D-02, 3.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.768893 2 C s 6 -1.188784 1 C s + 7 -1.085047 1 C px 47 0.975479 10 C py + 45 -0.908653 10 C s 16 -0.682414 2 C px + 30 -0.678871 6 C s 52 -0.526305 12 H s + 46 0.494003 10 C px 8 -0.445583 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.381106D-01 + MO Center= 3.5D-01, 4.2D-02, 4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.816803 2 C py 47 1.318094 10 C py + 32 -1.303613 6 C py 45 -1.250311 10 C s + 16 1.198136 2 C px 37 1.194826 8 H s + 7 1.167973 1 C px 35 -1.031037 7 H s + 6 0.993220 1 C s 31 -0.570598 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.051571D-01 + MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.921461 6 C s 16 2.691049 2 C px + 31 2.363971 6 C px 15 2.281398 2 C s + 17 -1.338398 2 C py 32 -1.308710 6 C py + 8 0.864843 1 C py 46 -0.743351 10 C px + 6 0.556379 1 C s 52 0.554885 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.490801D-01 + MO Center= -5.3D-01, 2.5D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614381 1 C py 47 -0.555324 10 C py + 4 -0.489969 1 C py 46 -0.451884 10 C px + 42 0.393285 10 C px 23 0.351688 5 H s + 27 -0.332444 6 C px 51 0.333041 12 H s + 15 -0.324400 2 C s 9 -0.318744 1 C pz + + + center of mass + -------------- + x = 0.03016436 y = -0.01207871 z = 0.13970206 + + moments of inertia (a.u.) + ------------------ + 195.202739100418 -13.820150308300 -6.344735427244 + -13.820150308300 222.010436628017 42.811909947726 + -6.344735427244 42.811909947726 369.150945368707 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.208430 -0.082940 -0.082940 -0.042551 + 1 0 1 0 0.012661 0.083751 0.083751 -0.154842 + 1 0 0 1 -0.129580 -1.882345 -1.882345 3.635110 + + 2 2 0 0 -19.109021 -73.635586 -73.635586 128.162151 + 2 1 1 0 0.342521 -4.783939 -4.783939 9.910399 + 2 1 0 1 -0.320266 -1.792539 -1.792539 3.264811 + 2 0 2 0 -19.325060 -65.318196 -65.318196 111.311331 + 2 0 1 1 0.154035 13.194264 13.194264 -26.234493 + 2 0 0 2 -21.239979 -20.097514 -20.097514 18.955049 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.421216 -1.322531 0.313754 -0.002186 0.002944 -0.006381 + 2 C 0.160665 -0.065040 0.444708 -0.002710 0.008891 -0.017662 + 3 H -2.967920 -1.812226 -1.644979 -0.005905 -0.002672 -0.003575 + 4 H -3.915616 -0.077890 1.035693 -0.002315 0.001832 -0.003135 + 5 H -2.346701 -3.057596 1.410648 0.005537 0.005337 -0.002157 + 6 C 2.376836 -1.262063 0.568237 0.001760 0.001876 -0.017809 + 7 H 2.501378 -3.208724 1.137765 -0.003918 0.007710 0.003220 + 8 H 4.102911 -0.179410 0.237568 0.000222 0.006555 -0.004771 + 9 H 0.410657 1.350400 -2.383760 0.019138 -0.061102 0.022739 + 10 C 0.174990 2.562097 -0.626470 -0.005491 0.013832 0.009961 + 11 H -1.483976 3.720906 -0.081274 -0.004612 0.010351 0.019839 + 12 H 1.909064 3.634918 -0.277932 0.000480 0.004446 -0.000270 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32262911721182 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 859.2 + Time prior to 1st pass: 859.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.927D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3613951078 -2.76D+02 1.35D-04 4.11D-05 859.8 + d= 0,ls=0.0,diis 2 -156.3614043162 -9.21D-06 2.98D-05 7.23D-07 860.1 + d= 0,ls=0.0,diis 3 -156.3614043533 -3.71D-08 1.42D-05 9.02D-07 860.4 + d= 0,ls=0.0,diis 4 -156.3614044669 -1.14D-07 3.50D-06 3.43D-08 860.7 + d= 0,ls=0.0,diis 5 -156.3614044706 -3.68D-09 1.29D-06 6.59D-09 860.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3614044715 -8.92D-10 2.19D-07 7.61D-11 861.2 + d= 0,ls=0.0,diis 7 -156.3614044715 -1.27D-11 8.89D-08 6.57D-12 861.5 + + + Total DFT energy = -156.361404471520 + One electron energy = -445.978538046761 + Coulomb energy = 194.263130896839 + Exchange-Corr. energy = -24.598839482402 + Nuclear repulsion energy = 119.952842160804 + + Numeric. integr. density = 31.999982796094 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009868D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985188 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.087942D-01 + MO Center= 6.0D-02, 5.2D-02, 3.6D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340533 2 C s 45 0.252984 10 C s + 6 0.221349 1 C s 30 0.185662 6 C s + 11 0.168402 2 C s 10 -0.162070 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.915447D-01 + MO Center= -7.4D-01, -1.2D-01, 9.4D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537161 1 C s 45 -0.352481 10 C s + 1 -0.176131 1 C s 2 0.166761 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.768817D-01 + MO Center= 5.0D-01, 1.3D-01, 3.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412879 6 C s 45 -0.401870 10 C s + 26 0.169036 6 C s 25 -0.161474 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.171259D-01 + MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476848 2 C s 30 -0.285375 6 C s + 45 -0.202522 10 C s 6 -0.185549 1 C s + 27 -0.184119 6 C px 43 -0.156530 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.526796D-01 + MO Center= 3.0D-01, -1.0D-01, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.243531 6 C py 3 -0.159230 1 C px + 34 -0.159837 7 H s 32 0.152196 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.441687D-01 + MO Center= 8.5D-02, -4.1D-03, 9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200449 1 C py 27 0.195605 6 C px + 12 -0.162613 2 C px 42 -0.162059 10 C px + 43 -0.154969 10 C py 23 -0.151754 5 H s + 51 -0.151902 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.355629D-01 + MO Center= -4.1D-01, 3.4D-01, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.245943 10 C pz 38 -0.177484 9 H s + 48 0.174113 10 C pz 5 0.162671 1 C pz + 39 -0.159115 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.873504D-01 + MO Center= -9.2D-01, -1.2D-02, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311640 1 C pz 9 0.248808 1 C pz + 19 -0.209877 3 H s 20 -0.197456 3 H s + 44 -0.187098 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.718991D-01 + MO Center= -3.1D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221542 1 C py 27 -0.201359 6 C px + 3 -0.187609 1 C px 8 0.178592 1 C py + 23 -0.172106 5 H s 21 0.170281 4 H s + 22 0.166964 4 H s 24 -0.158913 5 H s + 36 -0.154748 8 H s 37 -0.152600 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.612492D-01 + MO Center= 6.9D-02, 7.2D-01, -8.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.274418 10 C px 12 -0.238984 2 C px + 46 0.226299 10 C px 51 0.184931 12 H s + 52 0.185315 12 H s 3 0.177534 1 C px + 27 0.164478 6 C px 50 -0.159219 11 H s + 49 -0.150940 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.302290D-01 + MO Center= 1.9D-01, -4.1D-02, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280147 2 C py 43 -0.234201 10 C py + 17 0.193539 2 C py 47 -0.180418 10 C py + 4 -0.171439 1 C py 28 -0.168232 6 C py + 35 0.164262 7 H s 44 0.162879 10 C pz + 3 -0.152848 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.373809D-01 + MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366836 6 C pz 29 0.339155 6 C pz + 18 0.317697 2 C pz 14 0.299341 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.294623D-02 + MO Center= 4.4D-01, -2.8D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606452 6 C pz 18 0.585671 2 C pz + 20 0.403310 3 H s 14 0.359333 2 C pz + 39 0.350773 9 H s 29 -0.315778 6 C pz + 17 0.175853 2 C py 32 -0.166622 6 C py + 6 -0.161707 1 C s 9 0.154290 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.170635D-01 + MO Center= -3.4D-01, 2.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245202 1 C s 45 1.178992 10 C s + 22 -0.728334 4 H s 50 -0.658558 11 H s + 39 -0.635543 9 H s 52 -0.620807 12 H s + 24 -0.609962 5 H s 30 0.593493 6 C s + 20 -0.580109 3 H s 37 -0.562809 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.585548D-01 + MO Center= 2.3D-02, 5.1D-01, -1.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.935906 12 H s 46 -0.812495 10 C px + 24 0.701061 5 H s 50 -0.703900 11 H s + 37 0.691964 8 H s 22 -0.649589 4 H s + 39 -0.587858 9 H s 30 -0.504098 6 C s + 7 -0.485672 1 C px 8 0.470937 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.690183D-01 + MO Center= 3.5D-01, -6.1D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.152907 7 H s 32 0.769409 6 C py + 24 0.735507 5 H s 37 -0.714448 8 H s + 8 0.646359 1 C py 50 0.489021 11 H s + 22 -0.388364 4 H s 52 -0.361095 12 H s + 48 -0.358513 10 C pz 46 0.344214 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.793017D-01 + MO Center= 1.3D-02, -1.5D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.051277 6 C s 37 -0.869943 8 H s + 20 0.786000 3 H s 39 0.749248 9 H s + 24 0.676088 5 H s 6 -0.634509 1 C s + 50 -0.603978 11 H s 8 0.573716 1 C py + 22 -0.537873 4 H s 35 -0.524517 7 H s + + Vector 22 Occ=0.000000D+00 E= 1.834615D-01 + MO Center= -7.9D-01, 3.0D-01, -3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.747743 1 C s 45 -1.572054 10 C s + 39 1.021228 9 H s 22 -0.897820 4 H s + 20 -0.778997 3 H s 24 -0.679582 5 H s + 52 0.660524 12 H s 50 0.533598 11 H s + 48 0.379426 10 C pz 7 -0.282292 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.031843D-01 + MO Center= 9.2D-02, -9.6D-02, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.373682 6 C s 35 -0.899757 7 H s + 45 -0.859842 10 C s 20 -0.743937 3 H s + 9 -0.739118 1 C pz 37 -0.691470 8 H s + 52 0.667296 12 H s 22 0.656861 4 H s + 50 0.643815 11 H s 48 -0.548295 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.083070D-01 + MO Center= -8.3D-01, 4.0D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.079310 3 H s 39 -0.954242 9 H s + 50 0.949797 11 H s 9 0.934773 1 C pz + 48 -0.814196 10 C pz 22 -0.657433 4 H s + 24 -0.542097 5 H s 45 -0.519300 10 C s + 52 0.497751 12 H s 47 -0.408779 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.328112D-01 + MO Center= 3.0D-02, 4.7D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.944656 5 H s 52 -0.923557 12 H s + 35 -0.857897 7 H s 46 0.849231 10 C px + 8 0.795824 1 C py 22 -0.798512 4 H s + 50 0.779005 11 H s 37 0.638832 8 H s + 15 -0.628386 2 C s 45 0.577993 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.571855D-01 + MO Center= -3.5D-01, 8.4D-02, -5.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.812509 2 C s 6 -1.127986 1 C s + 7 -1.053960 1 C px 45 -1.024296 10 C s + 47 1.004580 10 C py 30 -0.739119 6 C s + 16 -0.637752 2 C px 52 -0.460804 12 H s + 8 -0.454130 1 C py 46 0.451833 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.437268D-01 + MO Center= 2.8D-01, 2.9D-02, 4.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.857373 2 C py 32 -1.300059 6 C py + 47 1.268485 10 C py 16 1.236297 2 C px + 7 1.228091 1 C px 37 1.181784 8 H s + 45 -1.178680 10 C s 35 -1.040536 7 H s + 6 1.030998 1 C s 31 -0.592505 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.182206D-01 + MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.939024 6 C s 16 2.730365 2 C px + 31 2.442263 6 C px 15 2.290035 2 C s + 17 -1.361650 2 C py 32 -1.329538 6 C py + 8 0.907016 1 C py 46 -0.766661 10 C px + 52 0.580762 12 H s 6 0.557668 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.524983D-01 + MO Center= -4.5D-01, 1.6D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579575 1 C py 46 -0.486581 10 C px + 4 -0.465948 1 C py 47 -0.413651 10 C py + 42 0.399073 10 C px 27 -0.379349 6 C px + 23 0.370344 5 H s 51 0.334460 12 H s + 7 -0.291913 1 C px 31 0.291980 6 C px + + + center of mass + -------------- + x = 0.01840994 y = 0.00381253 z = 0.10942049 + + moments of inertia (a.u.) + ------------------ + 200.498476513001 -13.732397556419 -9.075483668899 + -13.732397556419 225.007213507165 49.233762574070 + -9.075483668899 49.233762574070 369.583164802371 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.174532 0.186649 0.186649 -0.547830 + 1 0 1 0 0.038151 -0.275439 -0.275439 0.589029 + 1 0 0 1 -0.167913 -1.369890 -1.369890 2.571866 + + 2 2 0 0 -19.038883 -73.302519 -73.302519 127.566156 + 2 1 1 0 0.245619 -4.726733 -4.726733 9.699084 + 2 1 0 1 -0.194209 -2.563955 -2.563955 4.933701 + 2 0 2 0 -19.180044 -66.064926 -66.064926 112.949808 + 2 0 1 1 -0.237599 15.228492 15.228492 -30.694584 + 2 0 0 2 -20.905016 -21.240686 -21.240686 21.576355 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.414944 -1.332320 0.312380 -0.001664 0.001663 -0.002909 + 2 C 0.160587 -0.061809 0.366565 -0.000702 0.002451 0.000941 + 3 H -3.030753 -1.656223 -1.658130 -0.003861 -0.001205 -0.002885 + 4 H -3.875076 -0.140526 1.181978 -0.002252 0.001570 -0.002559 + 5 H -2.333874 -3.156911 1.264993 0.002787 0.002631 -0.001622 + 6 C 2.372142 -1.231876 0.636830 0.000541 0.002047 -0.005277 + 7 H 2.513309 -3.207087 1.144873 -0.002105 0.002296 -0.000161 + 8 H 4.101677 -0.175106 0.259731 -0.000121 0.005146 -0.005422 + 9 H -0.015368 1.992068 -2.703758 0.006722 -0.023227 0.010183 + 10 C 0.148335 2.562189 -0.720717 0.000020 0.001985 0.003878 + 11 H -1.427521 3.726153 -0.043577 0.000225 0.002133 0.005987 + 12 H 1.923055 3.589555 -0.444588 0.000410 0.002509 -0.000154 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36140447151956 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 862.2 + Time prior to 1st pass: 862.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3710295146 -2.76D+02 7.48D-05 1.41D-05 862.8 + d= 0,ls=0.0,diis 2 -156.3710329660 -3.45D-06 1.54D-05 2.14D-07 863.2 + d= 0,ls=0.0,diis 3 -156.3710329905 -2.44D-08 7.28D-06 1.92D-07 863.4 + d= 0,ls=0.0,diis 4 -156.3710330150 -2.46D-08 1.70D-06 7.37D-09 863.7 + d= 0,ls=0.0,diis 5 -156.3710330158 -7.84D-10 5.56D-07 1.88D-09 864.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3710330161 -2.49D-10 8.08D-08 1.21D-11 864.3 + d= 0,ls=0.0,diis 7 -156.3710330161 -1.76D-12 5.11D-08 2.17D-12 864.6 + + + Total DFT energy = -156.371033016066 + One electron energy = -445.021446392800 + Coulomb energy = 193.779127744915 + Exchange-Corr. energy = -24.592096966737 + Nuclear repulsion energy = 119.463382598556 + + Numeric. integr. density = 31.999982476370 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010095D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985105 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.044179D-01 + MO Center= 4.8D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333525 2 C s 45 0.244485 10 C s + 6 0.233577 1 C s 30 0.196416 6 C s + 11 0.171040 2 C s 10 -0.162042 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.902660D-01 + MO Center= -6.7D-01, 5.8D-02, -6.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508789 1 C s 45 -0.404405 10 C s + 1 -0.166843 1 C s 2 0.157934 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.784857D-01 + MO Center= 4.3D-01, 3.9D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413964 6 C s 45 -0.362993 10 C s + 6 -0.208528 1 C s 26 0.171181 6 C s + 25 -0.162670 6 C s 12 0.156816 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.189785D-01 + MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468671 2 C s 30 -0.284054 6 C s + 45 -0.190899 10 C s 6 -0.185602 1 C s + 27 -0.184355 6 C px 43 -0.154089 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520386D-01 + MO Center= 4.0D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.250661 6 C py 3 -0.173329 1 C px + 34 -0.161469 7 H s 32 0.160076 6 C py + 13 0.150774 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.434155D-01 + MO Center= 7.5D-02, -6.6D-02, 7.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216815 1 C py 27 0.206162 6 C px + 12 -0.174856 2 C px 42 -0.168368 10 C px + 8 0.156284 1 C py 23 -0.155394 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.317169D-01 + MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.244236 10 C pz 5 0.216108 1 C pz + 48 0.178815 10 C pz 38 -0.159180 9 H s + 9 0.158364 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.847319D-01 + MO Center= -8.9D-01, 3.0D-01, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285312 1 C pz 44 -0.239118 10 C pz + 9 0.228281 1 C pz 48 -0.190832 10 C pz + 19 -0.184552 3 H s 20 -0.170331 3 H s + 38 0.165140 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702654D-01 + MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230610 1 C py 23 -0.191500 5 H s + 8 0.185402 1 C py 24 -0.180201 5 H s + 42 0.175505 10 C px 27 -0.171333 6 C px + 3 -0.157467 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.638754D-01 + MO Center= 7.9D-02, 5.7D-01, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.258707 10 C px 12 0.241533 2 C px + 46 -0.215819 10 C px 3 -0.183861 1 C px + 27 -0.183221 6 C px 51 -0.162296 12 H s + 52 -0.157644 12 H s 16 0.151558 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334604D-01 + MO Center= 2.1D-01, -9.3D-02, 7.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259799 2 C py 43 -0.241496 10 C py + 47 -0.187106 10 C py 3 -0.181934 1 C px + 17 0.178307 2 C py 4 -0.167174 1 C py + 28 -0.163455 6 C py 35 0.158575 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.408541D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.365051 6 C pz 29 0.336977 6 C pz + 18 0.303706 2 C pz 14 0.294959 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.524173D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.611988 6 C pz 18 0.581500 2 C pz + 14 0.357097 2 C pz 20 0.334603 3 H s + 29 -0.324833 6 C pz 39 0.311358 9 H s + 22 -0.202685 4 H s 17 0.195443 2 C py + 32 -0.183986 6 C py 50 -0.184269 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.187602D-01 + MO Center= -3.0D-01, 2.1D-01, -8.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.257915 1 C s 45 1.200119 10 C s + 22 -0.672525 4 H s 52 -0.675194 12 H s + 24 -0.659066 5 H s 30 0.647492 6 C s + 50 -0.635553 11 H s 20 -0.615207 3 H s + 39 -0.605785 9 H s 37 -0.558812 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.579589D-01 + MO Center= -1.6D-01, 4.2D-01, -7.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.877414 12 H s 46 0.827272 10 C px + 22 0.692175 4 H s 50 0.694906 11 H s + 24 -0.690683 5 H s 37 -0.617318 8 H s + 39 0.616471 9 H s 20 0.524751 3 H s + 8 -0.518386 1 C py 7 0.496063 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.674697D-01 + MO Center= 4.1D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.067692 7 H s 37 -0.846153 8 H s + 32 0.750389 6 C py 24 0.679722 5 H s + 8 0.641778 1 C py 6 0.475672 1 C s + 45 -0.459845 10 C s 22 -0.430967 4 H s + 50 0.402100 11 H s 52 -0.381671 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.836478D-01 + MO Center= -7.8D-01, 1.8D-01, -2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.751490 1 C s 45 -1.534761 10 C s + 24 -0.904457 5 H s 20 -0.852557 3 H s + 39 0.803606 9 H s 50 0.738018 11 H s + 22 -0.665660 4 H s 52 0.654836 12 H s + 47 -0.293608 10 C py 37 0.277485 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.874533D-01 + MO Center= 2.9D-01, 1.2D-02, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.262493 6 C s 39 0.871618 9 H s + 45 -0.850720 10 C s 37 -0.817716 8 H s + 35 -0.765434 7 H s 22 -0.600212 4 H s + 48 0.588232 10 C pz 52 0.590800 12 H s + 20 0.546826 3 H s 24 0.479885 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.007137D-01 + MO Center= -3.4D-01, -2.6D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.225686 6 C s 9 -0.922702 1 C pz + 20 -0.906490 3 H s 22 0.872930 4 H s + 35 -0.777103 7 H s 37 -0.606228 8 H s + 45 -0.602936 10 C s 50 0.558722 11 H s + 48 -0.512387 10 C pz 52 0.475690 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.059818D-01 + MO Center= -7.7D-01, 7.6D-01, -3.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.120481 11 H s 39 1.067670 9 H s + 48 0.963649 10 C pz 20 -0.885599 3 H s + 22 0.765806 4 H s 9 -0.750880 1 C pz + 47 0.424065 10 C py 45 0.331738 10 C s + 30 -0.317347 6 C s 52 -0.316120 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.344599D-01 + MO Center= 1.6D-01, 5.2D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.047012 12 H s 24 1.003899 5 H s + 46 0.869360 10 C px 35 -0.758836 7 H s + 8 0.753163 1 C py 37 0.713325 8 H s + 22 -0.639361 4 H s 50 0.576663 11 H s + 45 0.512812 10 C s 32 -0.508375 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.518616D-01 + MO Center= -3.4D-01, 1.1D-01, -7.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.828997 2 C s 6 -1.115671 1 C s + 45 -1.031606 10 C s 7 -0.996913 1 C px + 47 0.995066 10 C py 30 -0.734550 6 C s + 16 -0.631726 2 C px 8 -0.517399 1 C py + 46 0.346466 10 C px 52 -0.313489 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.448842D-01 + MO Center= 2.3D-01, -2.1D-02, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.907050 2 C py 32 -1.280935 6 C py + 7 1.273344 1 C px 47 1.246439 10 C py + 16 1.225983 2 C px 37 1.146823 8 H s + 45 -1.144195 10 C s 6 1.078638 1 C s + 35 -1.074659 7 H s 31 -0.655460 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.302023D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.895378 6 C s 16 2.693369 2 C px + 31 2.481534 6 C px 15 2.301774 2 C s + 17 -1.382774 2 C py 32 -1.319353 6 C py + 8 0.919021 1 C py 46 -0.792812 10 C px + 52 0.626277 12 H s 18 0.614266 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.506156D-01 + MO Center= -4.6D-01, 2.1D-01, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.612349 1 C py 46 -0.568173 10 C px + 4 -0.482098 1 C py 42 0.439575 10 C px + 23 0.372905 5 H s 51 0.348077 12 H s + 27 -0.341915 6 C px 47 -0.336912 10 C py + 43 0.272826 10 C py 15 -0.262977 2 C s + + + center of mass + -------------- + x = 0.01724028 y = 0.01030418 z = 0.04821695 + + moments of inertia (a.u.) + ------------------ + 207.365814640328 -12.916326888316 -11.084122904727 + -12.916326888316 225.087708039123 53.925684314653 + -11.084122904727 53.925684314653 371.856356913884 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172308 0.243555 0.243555 -0.659417 + 1 0 1 0 0.060604 -0.428506 -0.428506 0.917615 + 1 0 0 1 -0.117415 -0.489516 -0.489516 0.861618 + + 2 2 0 0 -19.012886 -72.606400 -72.606400 126.199914 + 2 1 1 0 0.183311 -4.461429 -4.461429 9.106168 + 2 1 0 1 -0.027144 -3.205501 -3.205501 6.383859 + 2 0 2 0 -19.121837 -67.633117 -67.633117 116.144397 + 2 0 1 1 -0.454204 16.720519 16.720519 -33.895243 + 2 0 0 2 -20.777230 -21.915383 -21.915383 23.053536 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.386145 -1.360686 0.283436 -0.001095 0.000699 -0.000717 + 2 C 0.175384 -0.068429 0.203453 -0.000156 0.000853 0.002914 + 3 H -3.156832 -1.531177 -1.643893 -0.001544 -0.000336 -0.001295 + 4 H -3.757538 -0.248189 1.375127 -0.001586 0.000820 -0.001087 + 5 H -2.244823 -3.255781 1.091352 0.000745 0.000676 -0.000899 + 6 C 2.370906 -1.223329 0.642417 0.000625 0.000892 -0.000676 + 7 H 2.479185 -3.190486 1.208460 -0.000851 0.000138 -0.000934 + 8 H 4.135232 -0.206738 0.352611 -0.000037 0.002909 -0.003113 + 9 H -0.416876 2.403410 -2.815040 0.001660 -0.007945 0.002658 + 10 C 0.113850 2.594135 -0.821093 0.000890 -0.000303 0.002008 + 11 H -1.296819 3.765682 0.142282 0.000786 0.000254 0.000759 + 12 H 1.955078 3.530748 -0.698560 0.000563 0.001344 0.000383 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37103301606621 + neb: sum0,sum0_old= 2.8498220255227052E-002 3.8168685730329263E-002 1 T 0.10000000000000002 + + neb: Path Energy # 6 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37102965925698 + neb: 3 -156.36165610534186 + neb: 4 -156.32439316711020 + neb: 5 -156.23180261479638 + neb: 6 -156.22964443782814 + neb: 7 -156.32262911721182 + neb: 8 -156.36140447151956 + neb: 9 -156.37103301606621 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37102965925698 +C -1.297329 -0.658118 0.144630 +C -0.006982 0.135442 0.086372 +H -1.455418 -1.186598 -0.808137 +H -2.154710 -0.005806 0.321483 +H -1.255432 -1.426503 0.926965 +C 1.229868 -0.706565 -0.104525 +H 1.294765 -1.516782 0.628869 +H 2.147720 -0.114146 -0.058825 +H 1.135515 -1.139314 -1.104703 +C 0.058058 1.464437 0.018460 +H -0.826251 2.089961 0.059119 +H 1.020126 1.950455 -0.124904 + 12 + energy= -156.36165610534186 +C -1.295572 -0.675376 0.163475 +C -0.019619 0.146442 0.169330 +H -1.477313 -1.099017 -0.840971 +H -2.148513 -0.051391 0.428313 +H -1.227007 -1.531640 0.847241 +C 1.218312 -0.671590 -0.064798 +H 1.255120 -1.591710 0.531200 +H 2.148067 -0.112622 0.076603 +H 1.058971 -0.842321 -1.133586 +C 0.055138 1.466480 0.014969 +H -0.819916 2.101518 0.022561 +H 1.031803 1.915877 -0.166249 + 12 + energy= -156.32439316711020 +C -1.291856 -0.682427 0.163576 +C -0.025128 0.157627 0.207494 +H -1.530971 -1.027946 -0.860698 +H -2.117719 -0.070434 0.516846 +H -1.197308 -1.587672 0.777592 +C 1.221734 -0.644980 -0.028965 +H 1.244286 -1.618820 0.501609 +H 2.156088 -0.107330 0.160721 +H 0.875218 -0.446351 -1.088142 +C 0.048579 1.469257 -0.023501 +H -0.823768 2.095827 0.019811 +H 1.032151 1.917052 -0.181515 + 12 + energy= -156.23180261479638 +C -1.290954 -0.687544 0.159581 +C 0.010403 0.114954 0.150372 +H -1.579705 -1.013437 -0.852225 +H -2.085177 -0.051587 0.548469 +H -1.199636 -1.588629 0.775981 +C 1.252729 -0.672704 0.065424 +H 1.266358 -1.656379 0.564151 +H 2.176963 -0.106674 0.155612 +H 0.593533 -0.073836 -1.078092 +C 0.049209 1.459434 -0.110879 +H -0.826704 2.060822 0.020477 +H 1.026959 1.933767 -0.175912 + 12 + energy= -156.22964443782814 +C -1.285098 -0.697680 0.160929 +C 0.073204 0.005234 0.163450 +H -1.584551 -1.004996 -0.853181 +H -2.073793 -0.042756 0.546772 +H -1.213260 -1.593148 0.777179 +C 1.260571 -0.681991 0.212843 +H 1.292883 -1.682814 0.593544 +H 2.179766 -0.104148 0.133900 +H 0.382161 0.297137 -1.132658 +C 0.071070 1.418310 -0.247780 +H -0.815843 2.019416 0.003885 +H 1.020475 1.939115 -0.154699 + 12 + energy= -156.32262911721182 +C -1.281252 -0.699853 0.166032 +C 0.085020 -0.034418 0.235329 +H -1.570555 -0.958988 -0.870485 +H -2.072054 -0.041217 0.548065 +H -1.241820 -1.618010 0.746483 +C 1.257767 -0.667855 0.300698 +H 1.323672 -1.697983 0.602079 +H 2.171166 -0.094940 0.125716 +H 0.217310 0.714601 -1.261431 +C 0.092601 1.355803 -0.331513 +H -0.785286 1.969018 -0.043008 +H 1.010233 1.923515 -0.147075 + 12 + energy= -156.36140447151956 +C -1.277933 -0.705033 0.165305 +C 0.084979 -0.032708 0.193978 +H -1.603805 -0.876435 -0.877444 +H -2.050601 -0.074363 0.625476 +H -1.235033 -1.670565 0.669405 +C 1.255283 -0.651880 0.336996 +H 1.329985 -1.697117 0.605841 +H 2.170513 -0.092662 0.137444 +H -0.008133 1.054157 -1.430767 +C 0.078496 1.355852 -0.381387 +H -0.755412 1.971794 -0.023060 +H 1.017637 1.899510 -0.235266 + 12 + energy= -156.37103301606621 +C -1.262693 -0.720044 0.149988 +C 0.092809 -0.036211 0.107663 +H -1.670523 -0.810264 -0.869910 +H -1.988403 -0.131336 0.727686 +H -1.187908 -1.722885 0.577518 +C 1.254629 -0.647358 0.339952 +H 1.311928 -1.688332 0.639489 +H 2.188270 -0.109401 0.186593 +H -0.220601 1.271829 -1.489654 +C 0.060247 1.372757 -0.434504 +H -0.686247 1.992712 0.075292 +H 1.034582 1.868391 -0.369662 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 7.7892122018967253E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 6 -156.324113 -156.231803 -156.373243 -156.229644 0.77892 0.00469 0.00165 0.05436 12722.1 + + + neb: iteration # 7 7 + neb: using fixed point + neb: ||,= 5.4806380192031726E-002 8.0991404452854548E-002 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 865.3 + Time prior to 1st pass: 865.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709782408 -2.76D+02 6.84D-05 1.22D-05 866.0 + d= 0,ls=0.0,diis 2 -156.3709812090 -2.97D-06 1.32D-05 1.48D-07 866.3 + d= 0,ls=0.0,diis 3 -156.3709812287 -1.97D-08 6.27D-06 1.33D-07 866.6 + d= 0,ls=0.0,diis 4 -156.3709812455 -1.68D-08 1.55D-06 7.80D-09 866.9 + d= 0,ls=0.0,diis 5 -156.3709812464 -9.29D-10 4.35D-07 1.11D-09 867.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709812466 -1.46D-10 5.70D-08 6.53D-12 867.4 + d= 0,ls=0.0,diis 7 -156.3709812466 -1.08D-12 3.64D-08 1.13D-12 867.7 + + + Total DFT energy = -156.370981246578 + One electron energy = -445.333246273274 + Coulomb energy = 193.938592871478 + Exchange-Corr. energy = -24.599195946606 + Nuclear repulsion energy = 119.622868101825 + + Numeric. integr. density = 31.999981866493 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010045D+01 + MO Center= 5.8D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985095 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.051986D-01 + MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333142 2 C s 30 0.244622 6 C s + 6 0.234190 1 C s 45 0.195323 10 C s + 11 0.171027 2 C s 10 -0.162082 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.907887D-01 + MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506096 1 C s 30 -0.408952 6 C s + 1 -0.165933 1 C s 2 0.157006 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.788749D-01 + MO Center= 2.3D-01, 3.7D-01, -4.8D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414655 10 C s 30 -0.357580 6 C s + 6 -0.213538 1 C s 13 0.196593 2 C py + 41 0.171693 10 C s 40 -0.163170 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.191266D-01 + MO Center= 1.9D-02, 4.5D-01, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468777 2 C s 45 -0.283580 10 C s + 43 -0.209129 10 C py 30 -0.190510 6 C s + 6 -0.186667 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.524120D-01 + MO Center= 1.8D-02, 4.8D-01, 3.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270809 10 C px 12 0.205497 2 C px + 28 0.184649 6 C py 46 0.174979 10 C px + 49 -0.160450 11 H s 4 -0.154330 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.439117D-01 + MO Center= -4.0D-02, 1.3D-01, 5.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226835 2 C py 43 -0.210302 10 C py + 27 0.206988 6 C px 3 -0.183044 1 C px + 21 0.155576 4 H s 17 0.151996 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.323453D-01 + MO Center= 6.0D-02, -7.6D-01, -5.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.261175 6 C pz 5 0.235205 1 C pz + 33 0.190969 6 C pz 9 0.172065 1 C pz + 38 -0.159395 9 H s 14 0.157987 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.850698D-01 + MO Center= -1.9D-01, -9.4D-01, -8.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293509 1 C pz 29 -0.260794 6 C pz + 9 0.234806 1 C pz 33 -0.208910 6 C pz + 19 -0.185537 3 H s 20 -0.170940 3 H s + 38 0.164768 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703631D-01 + MO Center= -4.4D-01, -2.3D-02, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.262115 1 C py 8 0.207170 1 C py + 42 0.197167 10 C px 21 0.190584 4 H s + 22 0.178979 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.640870D-01 + MO Center= 5.0D-01, -2.2D-01, 2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.272734 6 C py 13 0.262158 2 C py + 43 -0.236940 10 C py 32 -0.220355 6 C py + 17 0.165010 2 C py 36 -0.160590 8 H s + 4 -0.157313 1 C py 37 -0.155567 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.336316D-01 + MO Center= 9.2D-03, 2.5D-01, 2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.294070 2 C px 3 -0.239160 1 C px + 27 -0.230858 6 C px 16 0.203053 2 C px + 7 -0.192903 1 C px 31 -0.182540 6 C px + 42 -0.181053 10 C px 50 0.158202 11 H s + 46 -0.153904 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.407986D-01 + MO Center= 2.4D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375827 10 C pz 44 0.348045 10 C pz + 18 0.313358 2 C pz 14 0.309088 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.558744D-02 + MO Center= -5.1D-04, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635190 10 C pz 18 0.616405 2 C pz + 14 0.373747 2 C pz 44 -0.338896 10 C pz + 20 0.337149 3 H s 39 0.311755 9 H s + 24 -0.201765 5 H s 35 -0.185826 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.190583D-01 + MO Center= 1.3D-02, -3.6D-01, 6.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.259959 1 C s 30 1.201272 6 C s + 24 -0.675120 5 H s 37 -0.674729 8 H s + 22 -0.659566 4 H s 45 0.648069 10 C s + 35 -0.636465 7 H s 20 -0.616600 3 H s + 39 -0.606445 9 H s 52 -0.558849 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.583276D-01 + MO Center= 2.6D-01, -3.4D-01, 5.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.876719 8 H s 8 -0.727541 1 C py + 32 -0.723440 6 C py 35 -0.702105 7 H s + 22 0.695534 4 H s 24 -0.693914 5 H s + 52 0.616672 12 H s 39 -0.610719 9 H s + 20 -0.528427 3 H s 45 -0.453778 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.680868D-01 + MO Center= -2.9D-01, 7.1D-01, 8.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.071512 11 H s 52 -0.855069 12 H s + 46 0.825444 10 C px 22 0.687212 4 H s + 7 0.639649 1 C px 31 0.479368 6 C px + 6 0.455038 1 C s 30 -0.448206 6 C s + 24 -0.431927 5 H s 35 0.392637 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.843021D-01 + MO Center= -2.9D-01, -7.7D-01, -7.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.773577 1 C s 30 -1.509833 6 C s + 22 -0.919001 4 H s 20 -0.886494 3 H s + 35 0.771034 7 H s 39 0.761215 9 H s + 24 -0.636658 5 H s 37 0.626635 8 H s + 7 -0.332067 1 C px 52 0.305955 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.879083D-01 + MO Center= 2.0D-01, 1.5D-01, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.233790 10 C s 30 -0.924011 6 C s + 39 0.914194 9 H s 52 -0.786367 12 H s + 50 -0.765471 11 H s 33 0.674944 6 C pz + 24 -0.655459 5 H s 37 0.616971 8 H s + 9 0.571527 1 C pz 20 0.528634 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.014039D-01 + MO Center= -4.0D-01, -7.3D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.257761 10 C s 9 -0.926721 1 C pz + 20 -0.891221 3 H s 24 0.856523 5 H s + 50 -0.785735 11 H s 52 -0.631838 12 H s + 30 -0.611537 6 C s 35 0.557969 7 H s + 33 -0.534823 6 C pz 22 0.488772 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.066986D-01 + MO Center= 2.8D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.115230 7 H s 39 1.084000 9 H s + 33 1.050435 6 C pz 20 -0.892316 3 H s + 9 -0.788117 1 C pz 24 0.768229 5 H s + 30 0.321796 6 C s 37 -0.314655 8 H s + 45 -0.289993 10 C s 29 0.269452 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352408D-01 + MO Center= 1.1D-01, 1.5D-01, 1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.054121 8 H s 22 1.004482 4 H s + 32 0.929988 6 C py 8 -0.799385 1 C py + 50 -0.757961 11 H s 52 0.722200 12 H s + 24 -0.643409 5 H s 46 -0.632803 10 C px + 35 0.592617 7 H s 30 0.502260 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.530776D-01 + MO Center= -8.4D-02, -3.4D-01, 4.2D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.850626 2 C s 6 -1.133168 1 C s + 31 1.052449 6 C px 30 -1.041538 6 C s + 7 -0.977991 1 C px 45 -0.733162 10 C s + 17 -0.698625 2 C py 8 -0.562923 1 C py + 47 0.378801 10 C py 37 -0.299794 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.456489D-01 + MO Center= 8.1D-02, 2.2D-01, 8.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.332407 2 C px 46 -1.473087 10 C px + 30 -1.148277 6 C s 52 1.146869 12 H s + 6 1.092447 1 C s 50 -1.075954 11 H s + 32 -0.983754 6 C py 31 0.954520 6 C px + 8 0.945433 1 C py 7 0.925865 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.305044D-01 + MO Center= 4.6D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.096342 2 C py 45 -2.906574 10 C s + 47 2.846830 10 C py 15 2.304126 2 C s + 7 0.883036 1 C px 31 -0.863040 6 C px + 37 0.629168 8 H s 22 0.603270 4 H s + 6 0.503968 1 C s 50 -0.417842 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.507155D-01 + MO Center= -6.2D-02, -5.0D-01, 2.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.583268 6 C px 8 0.510032 1 C py + 27 -0.464294 6 C px 7 -0.451399 1 C px + 3 0.396873 1 C px 21 -0.372663 4 H s + 43 0.362806 10 C py 36 -0.350130 8 H s + 4 -0.327758 1 C py 32 0.312489 6 C py + + + center of mass + -------------- + x = -0.01026697 y = 0.05003453 z = 0.05396010 + + moments of inertia (a.u.) + ------------------ + 200.513363492195 -4.048076853917 18.617497002051 + -4.048076853917 213.798586779260 0.058760714446 + 18.617497002051 0.058760714446 387.811960049904 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023272 0.177050 0.177050 -0.377372 + 1 0 1 0 -0.202700 -0.172345 -0.172345 0.141991 + 1 0 0 1 -0.077594 -0.720132 -0.720132 1.362670 + + 2 2 0 0 -18.856121 -75.189614 -75.189614 131.523106 + 2 1 1 0 0.057348 -1.236797 -1.236797 2.530942 + 2 1 0 1 -0.163927 5.841258 5.841258 -11.846444 + 2 0 2 0 -19.201706 -69.936446 -69.936446 120.671186 + 2 0 1 1 -0.165757 0.050715 0.050715 -0.267186 + 2 0 0 2 -20.856231 -16.662973 -16.662973 12.469716 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451761 -1.243299 0.274107 0.000390 -0.001273 -0.000457 + 2 C -0.013736 0.256549 0.164706 0.000082 -0.000042 0.002673 + 3 H -2.751421 -2.238094 -1.528073 -0.000527 -0.000966 -0.000442 + 4 H -4.072553 -0.012583 0.612276 0.001752 -0.000122 -0.000838 + 5 H -2.371331 -2.698454 1.749068 0.000221 -0.001337 -0.001306 + 6 C 2.323770 -1.333841 -0.196480 -0.000210 0.000782 0.001338 + 7 H 2.445165 -2.869133 1.184669 0.000562 0.001290 -0.000004 + 8 H 4.058534 -0.215392 -0.106576 0.000287 -0.000667 0.000355 + 9 H 2.145893 -2.144315 -2.089309 -0.005977 0.006819 0.002242 + 10 C 0.108925 2.767751 0.035140 0.000950 -0.000517 -0.000629 + 11 H -1.561457 3.950511 0.111450 0.000294 -0.001343 -0.000746 + 12 H 1.926607 3.686493 -0.235674 0.002176 -0.002623 -0.002185 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37098124657757 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 868.4 + Time prior to 1st pass: 868.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.786D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3613507415 -2.76D+02 1.27D-04 3.72D-05 869.3 + d= 0,ls=0.0,diis 2 -156.3613592480 -8.51D-06 2.57D-05 5.25D-07 869.7 + d= 0,ls=0.0,diis 3 -156.3613592817 -3.37D-08 1.25D-05 6.80D-07 870.0 + d= 0,ls=0.0,diis 4 -156.3613593676 -8.59D-08 3.10D-06 2.90D-08 870.3 + d= 0,ls=0.0,diis 5 -156.3613593708 -3.22D-09 1.07D-06 4.89D-09 870.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3613593714 -6.50D-10 1.71D-07 3.92D-11 870.8 + d= 0,ls=0.0,diis 7 -156.3613593714 -8.19D-12 4.24D-08 1.41D-12 871.1 + + + Total DFT energy = -156.361359371447 + One electron energy = -446.170694045263 + Coulomb energy = 194.361230773562 + Exchange-Corr. energy = -24.602782614030 + Nuclear repulsion energy = 120.050886514284 + + Numeric. integr. density = 31.999981230711 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009831D+01 + MO Center= 5.4D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985191 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.092985D-01 + MO Center= 5.6D-02, 4.8D-02, 4.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340500 2 C s 30 0.252507 6 C s + 6 0.222023 1 C s 45 0.185022 10 C s + 11 0.168426 2 C s 10 -0.162135 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.918231D-01 + MO Center= -4.9D-01, -5.4D-01, 7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536096 1 C s 30 -0.354651 6 C s + 1 -0.175744 1 C s 2 0.166349 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770868D-01 + MO Center= 3.5D-01, 3.8D-01, -9.4D-04, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413280 10 C s 30 0.400174 6 C s + 13 -0.194149 2 C py 41 -0.169261 10 C s + 40 0.161710 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.172125D-01 + MO Center= 4.1D-02, 4.2D-01, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477052 2 C s 45 -0.285079 10 C s + 43 -0.203471 10 C py 30 -0.202211 6 C s + 6 -0.186626 1 C s 27 -0.150431 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.529100D-01 + MO Center= 4.4D-02, 3.5D-01, 6.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254166 10 C px 12 0.191492 2 C px + 28 0.185668 6 C py 46 0.163976 10 C px + 49 -0.159157 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.444416D-01 + MO Center= 6.8D-03, 1.1D-01, 8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.214762 2 C py 27 0.209623 6 C px + 43 -0.202521 10 C py 3 -0.174297 1 C px + 21 0.152499 4 H s 36 0.151501 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.358561D-01 + MO Center= 8.5D-02, -5.5D-01, -6.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.256831 6 C pz 5 0.199509 1 C pz + 33 0.182819 6 C pz 38 -0.177603 9 H s + 39 -0.159100 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.875484D-01 + MO Center= -4.7D-01, -8.0D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306896 1 C pz 9 0.245119 1 C pz + 29 -0.218217 6 C pz 19 -0.209656 3 H s + 20 -0.196932 3 H s 33 -0.175454 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.718480D-01 + MO Center= -5.1D-01, -1.2D-02, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.277147 1 C py 8 0.218425 1 C py + 42 0.201949 10 C px 21 0.170888 4 H s + 23 -0.171471 5 H s 24 -0.167956 5 H s + 22 0.157584 4 H s 51 0.154960 12 H s + 52 0.152543 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.614286D-01 + MO Center= 6.4D-01, -3.0D-01, 7.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.265966 6 C py 13 -0.237178 2 C py + 32 0.214084 6 C py 43 0.208839 10 C py + 36 0.184544 8 H s 37 0.184586 8 H s + 35 -0.158820 7 H s 3 0.150189 1 C px + 34 -0.150424 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.303518D-01 + MO Center= 4.3D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.291992 2 C px 3 -0.224890 1 C px + 27 -0.220303 6 C px 16 0.205657 2 C px + 7 -0.185251 1 C px 31 -0.173613 6 C px + 42 -0.169401 10 C px 50 0.163592 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.373320D-01 + MO Center= 2.8D-02, 6.7D-01, 4.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371660 10 C pz 44 0.345312 10 C pz + 18 0.318667 2 C pz 14 0.307477 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.306916D-02 + MO Center= -3.5D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.617977 2 C pz 48 -0.619651 10 C pz + 20 0.405279 3 H s 14 0.371561 2 C pz + 39 0.352641 9 H s 44 -0.327184 10 C pz + 6 -0.160579 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172118D-01 + MO Center= 5.2D-02, -4.3D-01, 9.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244673 1 C s 30 1.180086 6 C s + 24 -0.730531 5 H s 35 -0.660048 7 H s + 39 -0.635305 9 H s 37 -0.621134 8 H s + 22 -0.609172 4 H s 45 0.593061 10 C s + 20 -0.579081 3 H s 52 -0.562841 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.588221D-01 + MO Center= 4.4D-01, -2.3D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.938797 8 H s 35 -0.716709 7 H s + 22 0.701153 4 H s 32 -0.702722 6 C py + 8 -0.690928 1 C py 52 0.693873 12 H s + 24 -0.649416 5 H s 39 -0.578059 9 H s + 45 -0.502279 10 C s 31 -0.487042 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694264D-01 + MO Center= -3.8D-01, 6.8D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.156857 11 H s 46 0.789608 10 C px + 22 0.742564 4 H s 52 -0.715656 12 H s + 7 0.672192 1 C px 35 0.482233 7 H s + 31 0.411756 6 C px 24 -0.394452 5 H s + 16 0.360433 2 C px 37 -0.358043 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.793522D-01 + MO Center= -1.3D-01, 4.6D-02, -2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.044825 10 C s 52 -0.863338 12 H s + 20 0.809341 3 H s 39 0.741117 9 H s + 22 0.683692 4 H s 6 -0.668257 1 C s + 33 0.622205 6 C pz 35 -0.611094 7 H s + 9 0.594420 1 C pz 24 -0.524938 5 H s + + Vector 22 Occ=0.000000D+00 E= 1.838333D-01 + MO Center= -1.1D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.736983 1 C s 30 -1.591165 6 C s + 39 1.034505 9 H s 24 -0.910368 5 H s + 20 -0.765386 3 H s 22 -0.664963 4 H s + 37 0.666918 8 H s 35 0.528772 7 H s + 33 0.357705 6 C pz 16 0.311925 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.037711D-01 + MO Center= 8.9D-03, 2.0D-01, 9.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.388225 10 C s 50 -0.909604 11 H s + 30 -0.873526 6 C s 9 -0.732545 1 C pz + 20 -0.702885 3 H s 52 -0.701543 12 H s + 37 0.689258 8 H s 35 0.667924 7 H s + 24 0.626976 5 H s 33 -0.613159 6 C pz + + Vector 24 Occ=0.000000D+00 E= 2.084905D-01 + MO Center= -1.3D-01, -9.6D-01, -1.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.107493 3 H s 9 0.945032 1 C pz + 39 -0.945533 9 H s 35 0.919176 7 H s + 33 -0.873931 6 C pz 24 -0.676295 5 H s + 22 -0.558349 4 H s 30 -0.489396 6 C s + 37 0.479208 8 H s 15 0.342254 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.333904D-01 + MO Center= 1.9D-02, 6.9D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.946014 4 H s 32 0.949607 6 C py + 37 -0.931242 8 H s 50 -0.853238 11 H s + 24 -0.803239 5 H s 35 0.789089 7 H s + 8 -0.768783 1 C py 46 -0.654791 10 C px + 52 0.650742 12 H s 15 -0.592749 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.579139D-01 + MO Center= -1.2D-01, -3.3D-01, 1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.833492 2 C s 6 -1.143697 1 C s + 31 1.101442 6 C px 30 -1.030871 6 C s + 7 -0.941731 1 C px 45 -0.743009 10 C s + 17 -0.682710 2 C py 8 -0.661032 1 C py + 37 -0.445782 8 H s 47 0.401486 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.443158D-01 + MO Center= 1.5D-01, 2.4D-01, 1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.288428 2 C px 46 -1.454327 10 C px + 30 -1.178998 6 C s 52 1.181130 12 H s + 6 1.042566 1 C s 50 -1.042193 11 H s + 31 0.999347 6 C px 8 0.943503 1 C py + 32 -0.943174 6 C py 7 0.855210 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.182026D-01 + MO Center= 4.3D-02, 1.2D+00, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079357 2 C py 45 -2.947008 10 C s + 47 2.765456 10 C py 15 2.291910 2 C s + 7 0.889641 1 C px 31 -0.804682 6 C px + 37 0.581549 8 H s 6 0.561721 1 C s + 22 0.530099 4 H s 32 -0.391841 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.527379D-01 + MO Center= -1.1D-01, -4.6D-01, 6.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.602960 6 C px 8 0.585105 1 C py + 27 -0.454005 6 C px 43 0.383830 10 C py + 7 -0.369527 1 C px 21 -0.370156 4 H s + 3 0.360176 1 C px 4 -0.351899 1 C py + 36 -0.335637 8 H s 23 0.291770 5 H s + + + center of mass + -------------- + x = -0.02418364 y = 0.06831144 z = 0.10785811 + + moments of inertia (a.u.) + ------------------ + 198.756804915138 -8.516714002876 17.055155561242 + -8.516714002876 211.569425816538 3.372680380251 + 17.055155561242 3.372680380251 383.342304860121 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.037056 0.407394 0.407394 -0.851844 + 1 0 1 0 -0.204184 -0.497560 -0.497560 0.790937 + 1 0 0 1 -0.132467 -1.468360 -1.468360 2.804253 + + 2 2 0 0 -18.875767 -74.331046 -74.331046 129.786326 + 2 1 1 0 0.153854 -2.686127 -2.686127 5.526107 + 2 1 0 1 -0.074984 5.394224 5.394224 -10.863432 + 2 0 2 0 -19.405650 -69.275865 -69.275865 119.146080 + 2 0 1 1 -0.391466 1.053079 1.053079 -2.497625 + 2 0 0 2 -20.850403 -16.802526 -16.802526 12.754650 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.448928 -1.274971 0.310960 0.001205 -0.002579 -0.002250 + 2 C -0.038291 0.278437 0.323135 0.001267 -0.001425 0.001302 + 3 H -2.794465 -2.069946 -1.588810 -0.002359 -0.002986 -0.002181 + 4 H -4.060720 -0.098307 0.816868 0.004328 0.000615 -0.001387 + 5 H -2.317501 -2.896452 1.598241 0.000704 -0.002900 -0.002075 + 6 C 2.301608 -1.266556 -0.121382 0.000678 -0.000065 0.003917 + 7 H 2.370358 -3.010868 0.996943 0.001359 0.000231 0.006130 + 8 H 4.058997 -0.211704 0.150049 0.001745 -0.001087 0.000109 + 9 H 1.996937 -1.574199 -2.143089 -0.017074 0.019583 0.004448 + 10 C 0.102076 2.772507 0.028289 0.002368 -0.001925 -0.004697 + 11 H -1.551081 3.972520 0.040919 0.001292 -0.003283 0.000544 + 12 H 1.946838 3.623384 -0.312877 0.004487 -0.004180 -0.003861 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36135937144729 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 871.8 + Time prior to 1st pass: 871.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.940D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3237987742 -2.77D+02 1.29D-04 2.87D-05 872.3 + d= 0,ls=0.0,diis 2 -156.3238043971 -5.62D-06 4.93D-05 2.38D-06 872.6 + d= 0,ls=0.0,diis 3 -156.3238043480 4.91D-08 2.60D-05 2.99D-06 872.9 + d= 0,ls=0.0,diis 4 -156.3238047280 -3.80D-07 5.10D-06 1.11D-07 873.2 + d= 0,ls=0.0,diis 5 -156.3238047417 -1.37D-08 1.32D-06 3.96D-09 873.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3238047423 -5.94D-10 2.55D-07 1.03D-10 873.8 + d= 0,ls=0.0,diis 7 -156.3238047423 -1.68D-11 1.03D-07 9.02D-12 874.1 + + + Total DFT energy = -156.323804742286 + One electron energy = -446.982051130689 + Coulomb energy = 194.742040619788 + Exchange-Corr. energy = -24.588931640596 + Nuclear repulsion energy = 120.505137409210 + + Numeric. integr. density = 32.000022139200 + + Total iterative time = 2.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009362D+01 + MO Center= 4.7D-02, 1.5D+00, -2.4D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985402 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.211299D-01 + MO Center= 1.1D-01, 4.9D-02, 2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.369078 2 C s 30 0.255388 6 C s + 6 0.193427 1 C s 10 -0.163700 2 C s + 11 0.162933 2 C s 45 0.161572 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.957072D-01 + MO Center= -6.5D-01, -5.1D-01, 1.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558492 1 C s 30 -0.302712 6 C s + 1 -0.182626 1 C s 2 0.172639 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.735047D-01 + MO Center= 3.6D-01, 4.7D-01, 1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.422969 10 C s 30 0.400712 6 C s + 13 -0.197331 2 C py 41 -0.170563 10 C s + 40 0.163995 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.178749D-01 + MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477859 2 C s 45 -0.284617 10 C s + 30 -0.245416 6 C s 43 -0.185669 10 C py + 6 -0.182376 1 C s 27 -0.164966 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.650339D-01 + MO Center= 2.2D-01, -1.9D-01, 8.4D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.178508 10 C px 29 -0.169574 6 C pz + 28 0.162789 6 C py 34 -0.155429 7 H s + 12 0.154506 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.456837D-01 + MO Center= -1.3D-02, 2.2D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.221172 10 C py 13 0.219417 2 C py + 27 0.189640 6 C px 3 -0.184562 1 C px + 45 -0.158324 10 C s 17 0.156791 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.326073D-01 + MO Center= -2.3D-01, 2.2D-02, 1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.205812 10 C px 5 0.181169 1 C pz + 29 0.167460 6 C pz 23 0.152726 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.928440D-01 + MO Center= -6.9D-01, -5.2D-01, -9.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292142 1 C pz 9 0.233319 1 C pz + 19 -0.208798 3 H s 20 -0.197010 3 H s + 29 -0.159799 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.734935D-01 + MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.261206 1 C py 42 0.224405 10 C px + 8 0.205462 1 C py 23 -0.183381 5 H s + 24 -0.178999 5 H s 51 0.167295 12 H s + 46 0.162661 10 C px 52 0.162166 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.563084D-01 + MO Center= 4.6D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.211887 1 C px 28 0.212502 6 C py + 13 -0.201625 2 C py 37 0.198994 8 H s + 36 0.187317 8 H s 32 0.170054 6 C py + 43 0.163292 10 C py 7 0.160848 1 C px + 27 0.158757 6 C px 35 -0.151125 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.239975D-01 + MO Center= 1.9D-01, 6.3D-02, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.270397 2 C px 16 0.204258 2 C px + 27 -0.188497 6 C px 28 0.177320 6 C py + 3 -0.174372 1 C px 29 0.162183 6 C pz + 50 0.152936 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.242715D-01 + MO Center= 1.2D-01, 6.6D-01, -8.1D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376615 10 C pz 44 0.343513 10 C pz + 18 0.315354 2 C pz 14 0.282568 2 C pz + 33 -0.176038 6 C pz 29 -0.171410 6 C pz + 39 0.151471 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.000669D-02 + MO Center= -7.8D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.657583 2 C pz 48 -0.593700 10 C pz + 20 0.449076 3 H s 39 0.385879 9 H s + 14 0.375394 2 C pz 44 -0.307332 10 C pz + 6 -0.211761 1 C s 9 0.161554 1 C pz + 37 -0.159127 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.071412D-01 + MO Center= 3.3D-01, -6.0D-01, -1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.188544 6 C s 6 0.995247 1 C s + 39 -0.878282 9 H s 35 -0.705995 7 H s + 24 -0.690389 5 H s 20 -0.477260 3 H s + 45 0.453035 10 C s 52 -0.445363 12 H s + 15 0.423476 2 C s 37 -0.423323 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.495975D-01 + MO Center= 2.7D-01, 1.4D-01, 1.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.949550 4 H s 37 0.873759 8 H s + 6 -0.820726 1 C s 39 -0.751739 9 H s + 52 0.667294 12 H s 45 -0.589318 10 C s + 31 -0.481220 6 C px 33 -0.483215 6 C pz + 32 -0.476009 6 C py 47 -0.446905 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.657801D-01 + MO Center= 3.0D-01, 1.1D-01, 3.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.980090 11 H s 35 0.910628 7 H s + 39 -0.684866 9 H s 33 -0.656329 6 C pz + 37 -0.645396 8 H s 46 0.612515 10 C px + 32 0.557911 6 C py 52 -0.485868 12 H s + 7 0.421252 1 C px 31 0.342984 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.711981D-01 + MO Center= -3.9D-01, -1.0D-01, 8.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.991412 5 H s 52 0.908172 12 H s + 22 -0.846260 4 H s 30 0.674003 6 C s + 39 -0.667960 9 H s 7 -0.643409 1 C px + 8 0.529499 1 C py 46 -0.531736 10 C px + 45 -0.511766 10 C s 9 -0.428832 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.792317D-01 + MO Center= -5.8D-01, -5.9D-01, -7.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.849392 1 C s 20 -1.104101 3 H s + 24 -0.959122 5 H s 30 -0.947456 6 C s + 45 -0.649576 10 C s 37 0.528446 8 H s + 35 0.509819 7 H s 52 0.504602 12 H s + 22 -0.465110 4 H s 50 0.466999 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.004398D-01 + MO Center= 9.1D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.448880 6 C s 45 -1.269353 10 C s + 37 -1.083819 8 H s 35 -0.907327 7 H s + 50 0.908872 11 H s 52 0.725878 12 H s + 33 0.668084 6 C pz 15 -0.444708 2 C s + 17 0.400165 2 C py 39 0.391397 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092583D-01 + MO Center= -1.1D+00, -4.7D-01, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.320510 3 H s 9 1.174569 1 C pz + 22 -0.931275 4 H s 45 -0.797440 10 C s + 24 -0.643353 5 H s 39 -0.526095 9 H s + 15 0.474900 2 C s 50 0.469661 11 H s + 18 -0.405485 2 C pz 35 0.392980 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.350857D-01 + MO Center= -7.3D-02, 4.5D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.981116 11 H s 32 0.963697 6 C py + 35 0.922396 7 H s 24 -0.880051 5 H s + 22 0.832687 4 H s 8 -0.742538 1 C py + 37 -0.725026 8 H s 46 -0.692883 10 C px + 52 0.608909 12 H s 30 0.564461 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.569231D-01 + MO Center= -2.1D-01, -3.4D-01, 8.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.785069 2 C s 6 -1.191233 1 C s + 31 1.103560 6 C px 7 -0.929202 1 C px + 30 -0.921858 6 C s 8 -0.720404 1 C py + 45 -0.691804 10 C s 17 -0.680925 2 C py + 37 -0.513463 8 H s 47 0.414355 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.382792D-01 + MO Center= 2.0D-01, 3.0D-01, 3.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.218644 2 C px 46 -1.442475 10 C px + 30 -1.246270 6 C s 52 1.194653 12 H s + 31 1.054906 6 C px 50 -1.032827 11 H s + 6 0.997207 1 C s 8 0.909692 1 C py + 32 -0.899339 6 C py 7 0.786809 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.050314D-01 + MO Center= 4.4D-02, 1.1D+00, 1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.990237 2 C py 45 -2.927711 10 C s + 47 2.651382 10 C py 15 2.287606 2 C s + 7 0.849224 1 C px 31 -0.737514 6 C px + 6 0.558694 1 C s 37 0.553122 8 H s + 48 -0.523427 10 C pz 22 0.434944 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.493245D-01 + MO Center= -6.0D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.694999 6 C px 8 0.584514 1 C py + 27 -0.445920 6 C px 7 -0.426583 1 C px + 3 0.419214 1 C px 21 -0.350785 4 H s + 43 0.343918 10 C py 36 -0.334131 8 H s + 15 0.329924 2 C s 4 -0.308430 1 C py + + + center of mass + -------------- + x = -0.03273330 y = 0.09433212 z = 0.12483683 + + moments of inertia (a.u.) + ------------------ + 196.292827231298 -11.478405113653 13.926755707681 + -11.478405113653 210.017733418142 8.507806051396 + 13.926755707681 8.507806051396 379.521468917157 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.080125 0.592650 0.592650 -1.265425 + 1 0 1 0 -0.209777 -1.036738 -1.036738 1.863700 + 1 0 0 1 -0.100189 -1.727732 -1.727732 3.355276 + + 2 2 0 0 -18.976698 -73.690058 -73.690058 128.403417 + 2 1 1 0 0.332560 -3.757239 -3.757239 7.847038 + 2 1 0 1 0.177036 4.423425 4.423425 -8.669815 + 2 0 2 0 -19.716449 -68.531570 -68.531570 117.346691 + 2 0 1 1 -0.677636 2.548299 2.548299 -5.774233 + 2 0 0 2 -20.972311 -16.802566 -16.802566 12.632820 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.442343 -1.287551 0.311710 0.002262 -0.004538 -0.005190 + 2 C -0.048559 0.299381 0.394963 0.007626 -0.009721 -0.013692 + 3 H -2.895627 -1.938505 -1.623822 -0.004838 -0.004366 -0.003381 + 4 H -4.002577 -0.131703 0.981009 0.007791 0.001589 -0.001629 + 5 H -2.263502 -2.998603 1.470701 0.000897 -0.003471 -0.002311 + 6 C 2.307726 -1.216383 -0.054468 0.006795 -0.008720 0.012581 + 7 H 2.351737 -3.060521 0.941578 0.003947 -0.004755 0.021916 + 8 H 4.074440 -0.201673 0.302778 0.003839 -0.001891 0.000505 + 9 H 1.647888 -0.829616 -2.055881 -0.043395 0.050559 0.005999 + 10 C 0.089142 2.777405 -0.044593 0.004642 -0.003775 -0.016765 + 11 H -1.559947 3.960115 0.033779 0.004308 -0.006767 0.005046 + 12 H 1.946365 3.627090 -0.340539 0.006127 -0.004143 -0.003079 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32380474228646 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 874.7 + Time prior to 1st pass: 874.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214458 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.944D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143687 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2317119394 -2.77D+02 1.59D-04 2.45D-05 875.3 + d= 0,ls=0.0,diis 2 -156.2317174176 -5.48D-06 4.46D-05 1.15D-06 875.7 + d= 0,ls=0.0,diis 3 -156.2317172316 1.86D-07 2.91D-05 2.69D-06 876.0 + d= 0,ls=0.0,diis 4 -156.2317175849 -3.53D-07 7.93D-06 1.51D-07 876.3 + d= 0,ls=0.0,diis 5 -156.2317176049 -2.00D-08 2.20D-06 1.05D-08 876.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2317176064 -1.53D-09 5.56D-07 5.00D-10 876.9 + d= 0,ls=0.0,diis 7 -156.2317176065 -7.76D-11 3.05D-07 4.62D-11 877.1 + + + Total DFT energy = -156.231717606511 + One electron energy = -446.305668213502 + Coulomb energy = 194.306891796142 + Exchange-Corr. energy = -24.529263828850 + Nuclear repulsion energy = 120.296322639698 + + Numeric. integr. density = 31.999984249711 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009044D+01 + MO Center= 4.8D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985555 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.429370D-01 + MO Center= 1.2D-01, 5.6D-02, -3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450100 2 C s 30 0.187731 6 C s + 10 -0.173438 2 C s 6 0.167588 1 C s + 11 0.163730 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.035161D-01 + MO Center= -8.0D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574628 1 C s 30 -0.203318 6 C s + 1 -0.188585 1 C s 2 0.178730 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661733D-01 + MO Center= 4.3D-01, 4.1D-01, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413002 10 C s 30 0.403984 6 C s + 13 -0.200903 2 C py 41 -0.161906 10 C s + 40 0.158056 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.307250D-01 + MO Center= 4.8D-01, 1.2D-01, 8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460508 2 C s 30 -0.327416 6 C s + 45 -0.301451 10 C s 6 -0.164029 1 C s + 27 -0.159939 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.761838D-01 + MO Center= -1.3D-01, -1.5D-01, 2.4D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.178229 2 C px 42 0.170711 10 C px + 15 -0.166689 2 C s 28 0.153547 6 C py + 3 -0.152190 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.493965D-01 + MO Center= -5.5D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207268 2 C py 43 -0.200237 10 C py + 27 0.192875 6 C px 45 -0.185333 10 C s + 4 0.181110 1 C py 17 0.166930 2 C py + 3 -0.156735 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.317483D-01 + MO Center= -6.2D-01, -2.2D-01, 4.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280330 1 C pz 9 0.220851 1 C pz + 19 -0.155347 3 H s 42 0.152429 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.841488D-01 + MO Center= -5.5D-01, 5.8D-04, 6.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233871 10 C py 13 0.225095 2 C py + 4 -0.203747 1 C py 21 -0.175809 4 H s + 22 -0.171554 4 H s 8 -0.161263 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.760236D-01 + MO Center= 9.5D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245807 10 C px 4 0.183333 1 C py + 28 -0.179493 6 C py 46 0.179343 10 C px + 51 0.151712 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.596816D-01 + MO Center= 1.9D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.214241 1 C px 7 0.168027 1 C px + 37 0.167432 8 H s 28 0.161405 6 C py + 13 -0.157254 2 C py 12 -0.153897 2 C px + 36 0.153207 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.392470D-01 + MO Center= 1.1D-01, -5.2D-02, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.236837 2 C px 39 -0.191969 9 H s + 27 -0.177342 6 C px 16 0.175680 2 C px + 14 0.173719 2 C pz 28 0.155620 6 C py + 18 0.150867 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.759226D-01 + MO Center= 5.2D-01, 4.3D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.429080 10 C pz 33 0.391292 6 C pz + 44 -0.340499 10 C pz 29 0.292439 6 C pz + 18 -0.193414 2 C pz 30 -0.175317 6 C s + 39 -0.172638 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.202046D-02 + MO Center= 2.2D-01, 3.7D-01, -7.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.615763 2 C pz 48 -0.548979 10 C pz + 30 0.429139 6 C s 33 -0.363651 6 C pz + 14 0.340706 2 C pz 20 0.298458 3 H s + 44 -0.299340 10 C pz 45 0.290378 10 C s + 29 -0.209170 6 C pz 35 -0.192972 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.465480D-02 + MO Center= 4.6D-01, -2.4D-01, -7.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.229117 9 H s 30 -0.541667 6 C s + 18 0.473207 2 C pz 20 0.425519 3 H s + 33 0.390458 6 C pz 6 -0.323563 1 C s + 15 -0.301930 2 C s 38 0.235821 9 H s + 35 0.218458 7 H s 14 0.212558 2 C pz + + Vector 19 Occ=0.000000D+00 E= 1.286365D-01 + MO Center= -3.4D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.383908 1 C s 22 -0.855891 4 H s + 24 -0.851761 5 H s 37 -0.650873 8 H s + 52 -0.653396 12 H s 45 0.597495 10 C s + 30 0.540563 6 C s 47 0.503049 10 C py + 50 -0.487409 11 H s 35 -0.477962 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.609194D-01 + MO Center= 1.8D-01, -7.1D-01, 3.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.096093 7 H s 32 0.825475 6 C py + 37 -0.793118 8 H s 8 0.769359 1 C py + 24 0.766194 5 H s 22 -0.693150 4 H s + 6 0.567168 1 C s 15 -0.414648 2 C s + 33 -0.366109 6 C pz 52 -0.324426 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.645732D-01 + MO Center= -7.2D-01, 2.1D-01, 2.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.926546 4 H s 50 0.892459 11 H s + 24 -0.877701 5 H s 7 0.799729 1 C px + 52 -0.756362 12 H s 46 0.705392 10 C px + 8 -0.496920 1 C py 6 0.473344 1 C s + 30 -0.381987 6 C s 16 0.359972 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.766381D-01 + MO Center= -2.6D-01, -2.2D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.640705 1 C s 20 -1.155882 3 H s + 52 0.783396 12 H s 30 -0.777176 6 C s + 37 0.736838 8 H s 45 -0.713923 10 C s + 24 -0.653005 5 H s 22 -0.531940 4 H s + 35 0.429143 7 H s 31 -0.404719 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.987313D-01 + MO Center= 7.2D-01, -1.1D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.717297 6 C s 37 -1.007454 8 H s + 45 -0.996838 10 C s 35 -0.959627 7 H s + 50 0.701999 11 H s 52 0.655656 12 H s + 15 -0.649410 2 C s 20 -0.605993 3 H s + 9 -0.524450 1 C pz 22 0.387411 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.059442D-01 + MO Center= -9.1D-01, 1.6D-01, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.380187 10 C s 20 -1.181385 3 H s + 9 -1.081171 1 C pz 50 -0.860988 11 H s + 22 0.774795 4 H s 24 0.661313 5 H s + 52 -0.659387 12 H s 15 -0.475223 2 C s + 18 0.438229 2 C pz 39 0.388043 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.404904D-01 + MO Center= -3.1D-01, 2.7D-02, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.487626 2 C s 7 -0.979629 1 C px + 6 -0.952657 1 C s 50 0.912402 11 H s + 30 -0.798118 6 C s 45 -0.757140 10 C s + 31 0.744224 6 C px 46 0.678292 10 C px + 24 0.565119 5 H s 32 -0.511955 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.438584D-01 + MO Center= 2.1D-01, -9.2D-02, 2.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.279543 2 C s 35 1.004884 7 H s + 37 -1.000920 8 H s 8 -0.923154 1 C py + 32 0.807324 6 C py 22 0.782441 4 H s + 6 -0.717630 1 C s 52 0.687842 12 H s + 50 -0.673575 11 H s 31 0.599951 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.438448D-01 + MO Center= 3.1D-01, 1.8D-01, 7.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.307867 2 C px 30 -1.352939 6 C s + 46 -1.336241 10 C px 32 -1.197442 6 C py + 15 1.087741 2 C s 31 1.043606 6 C px + 52 1.018709 12 H s 50 -0.997496 11 H s + 6 0.940715 1 C s 7 0.852194 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.948663D-01 + MO Center= 1.4D-01, 9.2D-01, -2.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.825580 2 C py 45 -2.432072 10 C s + 47 2.346485 10 C py 15 1.564612 2 C s + 31 -1.150564 6 C px 37 0.741087 8 H s + 7 0.704602 1 C px 30 0.676324 6 C s + 52 -0.491162 12 H s 48 -0.482975 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.447465D-01 + MO Center= -1.6D-01, -4.2D-01, 2.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.505934 1 C px 8 -0.481881 1 C py + 31 -0.451204 6 C px 3 -0.439829 1 C px + 47 0.441186 10 C py 43 -0.407393 10 C py + 27 0.388495 6 C px 21 0.366451 4 H s + 32 -0.343274 6 C py 39 0.315056 9 H s + + + center of mass + -------------- + x = -0.01352713 y = 0.07082051 z = 0.10702078 + + moments of inertia (a.u.) + ------------------ + 196.134258567137 -10.560553322366 7.307717632245 + -10.560553322366 212.432572907496 18.872648669891 + 7.307717632245 18.872648669891 381.488317059682 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.257233 0.356580 0.356580 -0.970394 + 1 0 1 0 -0.237790 -0.882267 -0.882267 1.526744 + 1 0 0 1 -0.052904 -1.504620 -1.504620 2.956337 + + 2 2 0 0 -19.273624 -74.170383 -74.170383 129.067141 + 2 1 1 0 0.743307 -3.599416 -3.599416 7.942139 + 2 1 0 1 0.177002 2.396092 2.396092 -4.615182 + 2 0 2 0 -20.403859 -68.589311 -68.589311 116.774764 + 2 0 1 1 -0.695738 5.656684 5.656684 -12.009106 + 2 0 0 2 -21.126573 -16.906718 -16.906718 12.686864 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.439885 -1.298230 0.303683 0.001677 -0.003764 -0.003244 + 2 C 0.019067 0.217735 0.288085 0.012838 -0.021343 -0.005193 + 3 H -2.983712 -1.912925 -1.608958 -0.003468 -0.002111 -0.002697 + 4 H -3.941551 -0.096939 1.037411 0.004183 0.000811 -0.001644 + 5 H -2.268361 -3.001382 1.467654 -0.000272 -0.002359 -0.001715 + 6 C 2.366392 -1.269088 0.124525 0.003485 -0.005616 0.026037 + 7 H 2.393729 -3.131267 1.057642 0.003898 -0.004039 0.020404 + 8 H 4.113476 -0.201072 0.293027 0.001641 -0.000421 -0.001863 + 9 H 1.122363 -0.131120 -2.036445 -0.042215 0.056988 -0.011145 + 10 C 0.091318 2.758061 -0.208924 0.006942 -0.007737 -0.026823 + 11 H -1.565186 3.893481 0.032020 0.006930 -0.006463 0.007788 + 12 H 1.937495 3.657099 -0.330229 0.004361 -0.003945 0.000095 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23171760651144 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 877.8 + Time prior to 1st pass: 877.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 143217 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 916445 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2296234058 -2.77D+02 1.54D-04 2.30D-05 878.9 + d= 0,ls=0.0,diis 2 -156.2296285972 -5.19D-06 4.83D-05 1.33D-06 879.2 + d= 0,ls=0.0,diis 3 -156.2296283319 2.65D-07 3.31D-05 3.39D-06 879.5 + d= 0,ls=0.0,diis 4 -156.2296287806 -4.49D-07 8.45D-06 1.89D-07 879.8 + d= 0,ls=0.0,diis 5 -156.2296288067 -2.61D-08 1.96D-06 7.52D-09 880.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2296288078 -1.07D-09 4.97D-07 4.73D-10 880.5 + d= 0,ls=0.0,diis 7 -156.2296288079 -6.94D-11 2.35D-07 2.90D-11 880.8 + + + Total DFT energy = -156.229628807880 + One electron energy = -446.260682790992 + Coulomb energy = 194.282264855938 + Exchange-Corr. energy = -24.528666310651 + Nuclear repulsion energy = 120.277455437824 + + Numeric. integr. density = 31.999978346837 + + Total iterative time = 2.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009071D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.434708D-01 + MO Center= 1.1D-01, 8.5D-02, -4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452590 2 C s 45 0.184959 10 C s + 10 -0.173749 2 C s 6 0.167435 1 C s + 11 0.163885 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.037399D-01 + MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574751 1 C s 45 -0.200245 10 C s + 1 -0.188697 1 C s 2 0.178869 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.659585D-01 + MO Center= 5.5D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412194 6 C s 45 -0.403792 10 C s + 13 -0.176217 2 C py 26 0.161476 6 C s + 25 -0.157709 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.311602D-01 + MO Center= 3.3D-01, 3.8D-01, 4.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459764 2 C s 45 -0.328965 10 C s + 30 -0.302954 6 C s 43 -0.184278 10 C py + 6 -0.163126 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.764076D-01 + MO Center= -2.1D-01, -2.3D-02, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187151 1 C px 15 0.168252 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.495071D-01 + MO Center= 4.8D-02, -5.9D-02, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221936 1 C py 27 0.199732 6 C px + 30 0.185038 6 C s 42 -0.164084 10 C px + 8 0.157713 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.319876D-01 + MO Center= -5.3D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260697 1 C pz 9 0.206362 1 C pz + 28 0.177385 6 C py 19 -0.155875 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.837380D-01 + MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.189779 1 C pz 27 0.179951 6 C px + 23 0.177419 5 H s 24 0.173298 5 H s + 28 -0.167830 6 C py 12 -0.164299 2 C px + 43 -0.160449 10 C py 9 0.154447 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.761139D-01 + MO Center= 1.6D-01, 8.3D-02, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.230243 10 C px 28 0.212767 6 C py + 4 -0.189784 1 C py 46 -0.173370 10 C px + 32 0.158090 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.600768D-01 + MO Center= -4.5D-02, 2.5D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.224545 2 C px 3 0.221213 1 C px + 42 0.201646 10 C px 7 0.176637 1 C px + 27 0.173016 6 C px 52 0.163281 12 H s + 46 0.159742 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.401776D-01 + MO Center= 7.6D-03, 1.2D-01, -6.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254547 2 C py 43 -0.197894 10 C py + 39 -0.191617 9 H s 17 0.189180 2 C py + 44 0.173332 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.741974D-01 + MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423708 6 C pz 48 -0.399738 10 C pz + 29 0.328980 6 C pz 44 -0.309909 10 C pz + 18 0.209335 2 C pz 45 0.173925 10 C s + 39 0.168249 9 H s 14 0.152197 2 C pz + + Vector 17 Occ=0.000000D+00 E= 2.076177D-02 + MO Center= 4.4D-01, 9.1D-02, -6.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.549812 2 C pz 33 -0.536404 6 C pz + 45 0.478988 10 C s 48 -0.409199 10 C pz + 14 0.310700 2 C pz 30 0.306352 6 C s + 29 -0.295981 6 C pz 20 0.250406 3 H s + 44 -0.233576 10 C pz 50 -0.208699 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.367881D-02 + MO Center= 1.2D-01, 2.6D-01, -7.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.217851 9 H s 18 0.552043 2 C pz + 45 -0.471985 10 C s 20 0.457213 3 H s + 48 0.328123 10 C pz 6 -0.321455 1 C s + 15 -0.316740 2 C s 14 0.252620 2 C pz + 38 0.226938 9 H s 50 0.185483 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.284149D-01 + MO Center= -3.5D-01, -1.4D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.384677 1 C s 24 -0.859732 5 H s + 22 -0.852857 4 H s 37 -0.649738 8 H s + 52 -0.646448 12 H s 30 0.595151 6 C s + 45 0.546820 10 C s 47 0.532014 10 C py + 35 -0.487100 7 H s 50 -0.485430 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.611811D-01 + MO Center= -5.7D-01, 5.6D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.086028 11 H s 46 0.860260 10 C px + 52 -0.794214 12 H s 22 0.777225 4 H s + 24 -0.704905 5 H s 7 0.700887 1 C px + 6 0.570661 1 C s 8 -0.439435 1 C py + 15 -0.421960 2 C s 37 -0.320643 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.643970D-01 + MO Center= -2.5D-01, -6.3D-01, 4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.917051 1 C py 24 0.910708 5 H s + 35 0.900779 7 H s 22 -0.884513 4 H s + 37 -0.744422 8 H s 32 0.675502 6 C py + 6 0.511869 1 C s 45 -0.382198 10 C s + 15 -0.347539 2 C s 50 0.307104 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.766055D-01 + MO Center= -2.9D-01, -1.4D-01, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.634971 1 C s 20 -1.155886 3 H s + 37 0.797357 8 H s 45 -0.766998 10 C s + 52 0.737225 12 H s 30 -0.718071 6 C s + 22 -0.633855 4 H s 24 -0.546678 5 H s + 31 -0.448503 6 C px 50 0.423313 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.990680D-01 + MO Center= 2.6D-01, 7.2D-01, 2.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.727156 10 C s 30 -1.006226 6 C s + 52 -1.009850 12 H s 50 -0.966571 11 H s + 35 0.702162 7 H s 37 0.664363 8 H s + 15 -0.634940 2 C s 20 -0.594728 3 H s + 9 -0.548691 1 C pz 17 -0.401952 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.057360D-01 + MO Center= -3.4D-01, -8.6D-01, 2.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.378507 6 C s 20 -1.185638 3 H s + 9 -1.091462 1 C pz 35 -0.857747 7 H s + 24 0.778355 5 H s 22 0.658769 4 H s + 37 -0.653769 8 H s 15 -0.491479 2 C s + 18 0.395508 2 C pz 39 0.396783 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.400194D-01 + MO Center= -1.9D-01, -2.2D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.535242 2 C s 6 -0.981288 1 C s + 35 0.884773 7 H s 47 0.860404 10 C py + 8 -0.795784 1 C py 45 -0.799062 10 C s + 30 -0.767972 6 C s 7 -0.654031 1 C px + 31 0.616050 6 C px 22 0.539534 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.442809D-01 + MO Center= 2.2D-02, 3.2D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.176491 2 C s 46 1.034013 10 C px + 50 1.026250 11 H s 52 -1.008778 12 H s + 7 -0.850481 1 C px 24 0.777611 5 H s + 35 -0.709956 7 H s 37 0.706106 8 H s + 6 -0.665233 1 C s 32 -0.664444 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.441767D-01 + MO Center= 2.9D-01, 2.2D-01, 6.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.726089 2 C py 16 1.536761 2 C px + 47 1.483088 10 C py 32 -1.432000 6 C py + 45 -1.353106 10 C s 7 1.135514 1 C px + 15 1.114698 2 C s 37 1.008956 8 H s + 35 -0.994281 7 H s 6 0.937269 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.945988D-01 + MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.399740 6 C s 16 2.240254 2 C px + 31 2.188306 6 C px 17 -1.762028 2 C py + 15 1.515663 2 C s 32 -0.981759 6 C py + 47 -0.858112 10 C py 8 0.825647 1 C py + 46 -0.804008 10 C px 52 0.748248 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.448114D-01 + MO Center= -4.5D-01, 8.1D-02, -5.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.623906 1 C py 46 -0.533465 10 C px + 4 -0.483464 1 C py 42 0.402396 10 C px + 31 0.398903 6 C px 23 0.368933 5 H s + 27 -0.364613 6 C px 9 -0.351888 1 C pz + 39 0.315189 9 H s 49 -0.278310 11 H s + + + center of mass + -------------- + x = 0.02111561 y = 0.01090651 z = 0.11587109 + + moments of inertia (a.u.) + ------------------ + 196.473802797663 -11.866597688830 -1.259348738255 + -11.866597688830 216.813107343181 33.525523359285 + -1.259348738255 33.525523359285 377.281286041508 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.332794 -0.083766 -0.083766 -0.165262 + 1 0 1 0 -0.118220 -0.128094 -0.128094 0.137969 + 1 0 0 1 -0.075450 -1.620235 -1.620235 3.165020 + + 2 2 0 0 -19.316975 -74.034054 -74.034054 128.751134 + 2 1 1 0 0.686698 -4.090386 -4.090386 8.867470 + 2 1 0 1 -0.427042 -0.326660 -0.326660 0.226278 + 2 0 2 0 -20.078429 -67.345639 -67.345639 114.612850 + 2 0 1 1 0.317857 10.340209 10.340209 -20.362560 + 2 0 0 2 -21.432436 -18.329920 -18.329920 15.227404 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.428051 -1.318779 0.306376 -0.001886 0.002435 -0.003983 + 2 C 0.138080 0.009721 0.312930 -0.010684 0.019833 -0.010200 + 3 H -2.992003 -1.898664 -1.610611 -0.003090 -0.002365 -0.002549 + 4 H -3.919150 -0.081912 1.034767 -0.001894 0.000424 -0.002153 + 5 H -2.292954 -3.011618 1.469815 0.002871 0.002589 -0.001903 + 6 C 2.381328 -1.290020 0.403245 0.000242 0.003583 -0.028079 + 7 H 2.441757 -3.183494 1.115142 -0.002483 0.010319 0.005403 + 8 H 4.119538 -0.200259 0.256033 -0.001141 0.005586 -0.001380 + 9 H 0.729094 0.558704 -2.138075 0.026641 -0.063068 0.006839 + 10 C 0.135477 2.678433 -0.467164 -0.005896 0.010884 0.022431 + 11 H -1.541322 3.815530 -0.001228 -0.003333 0.008930 0.017685 + 12 H 1.928777 3.663556 -0.293146 0.000653 0.000849 -0.002111 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.22962880788043 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 881.5 + Time prior to 1st pass: 881.5 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214686 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.849D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1144872 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3219901330 -2.77D+02 1.35D-04 3.09D-05 882.9 + d= 0,ls=0.0,diis 2 -156.3219961463 -6.01D-06 5.32D-05 2.79D-06 883.2 + d= 0,ls=0.0,diis 3 -156.3219960884 5.79D-08 2.81D-05 3.47D-06 883.5 + d= 0,ls=0.0,diis 4 -156.3219965307 -4.42D-07 5.55D-06 1.35D-07 883.8 + d= 0,ls=0.0,diis 5 -156.3219965474 -1.67D-08 1.36D-06 3.94D-09 884.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3219965480 -5.98D-10 2.66D-07 1.12D-10 884.4 + d= 0,ls=0.0,diis 7 -156.3219965480 -1.84D-11 1.06D-07 9.61D-12 884.7 + + + Total DFT energy = -156.321996548039 + One electron energy = -446.939753476798 + Coulomb energy = 194.717983467260 + Exchange-Corr. energy = -24.586875155599 + Nuclear repulsion energy = 120.486648617097 + + Numeric. integr. density = 32.000022049824 + + Total iterative time = 3.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009356D+01 + MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985407 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.215846D-01 + MO Center= 8.8D-02, 9.2D-02, 1.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.370681 2 C s 45 0.255068 10 C s + 6 0.192367 1 C s 10 -0.163827 2 C s + 11 0.162810 2 C s 30 0.160568 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.958495D-01 + MO Center= -7.9D-01, -2.7D-01, 6.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559242 1 C s 45 -0.300709 10 C s + 1 -0.182879 1 C s 2 0.172887 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.733899D-01 + MO Center= 5.7D-01, 9.4D-02, 7.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423273 6 C s 45 -0.400047 10 C s + 26 0.170700 6 C s 25 -0.164133 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.181716D-01 + MO Center= 3.3D-01, 8.8D-02, 9.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476958 2 C s 30 -0.284396 6 C s + 45 -0.248108 10 C s 6 -0.181500 1 C s + 43 -0.180638 10 C py 27 -0.169355 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.654697D-01 + MO Center= -5.6D-02, 3.0D-01, -6.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.180321 10 C py 49 0.154830 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.458263D-01 + MO Center= 1.5D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206800 1 C py 42 -0.193330 10 C px + 12 -0.190109 2 C px 27 0.180026 6 C px + 30 0.159222 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.322282D-01 + MO Center= -1.2D-01, -2.0D-01, 5.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.210166 6 C py 44 0.169867 10 C pz + 21 0.153883 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.927790D-01 + MO Center= -7.9D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311318 1 C pz 9 0.248168 1 C pz + 19 -0.208086 3 H s 20 -0.196404 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735632D-01 + MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206256 1 C py 27 -0.194488 6 C px + 3 -0.185554 1 C px 21 0.181853 4 H s + 22 0.177317 4 H s 36 -0.167270 8 H s + 8 0.165252 1 C py 37 -0.162008 8 H s + 42 0.159721 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563648D-01 + MO Center= -8.4D-02, 5.9D-01, -2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.251990 10 C px 12 0.242521 2 C px + 46 -0.203479 10 C px 3 -0.202280 1 C px + 52 -0.198255 12 H s 51 -0.186283 12 H s + 27 -0.161045 6 C px 7 -0.159114 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.240026D-01 + MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.298553 2 C py 44 0.221644 10 C pz + 17 0.218524 2 C py 43 -0.207522 10 C py + 48 0.182717 10 C pz 47 -0.156748 10 C py + 4 -0.154730 1 C py 35 0.151682 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.234175D-01 + MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.369849 6 C pz 29 0.335448 6 C pz + 18 0.329794 2 C pz 14 0.288630 2 C pz + 48 -0.185357 10 C pz 44 -0.182490 10 C pz + 39 0.153119 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.005330D-02 + MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.637288 2 C pz 33 -0.584116 6 C pz + 20 0.448645 3 H s 39 0.385227 9 H s + 14 0.368364 2 C pz 29 -0.295009 6 C pz + 6 -0.210904 1 C s 9 0.172847 1 C pz + 52 -0.159440 12 H s 32 -0.157288 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.062757D-01 + MO Center= -3.2D-01, 5.7D-01, -3.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.188187 10 C s 6 0.976704 1 C s + 39 -0.898495 9 H s 50 -0.702828 11 H s + 22 -0.679653 4 H s 20 -0.474467 3 H s + 30 0.443763 6 C s 37 -0.433732 8 H s + 15 0.421993 2 C s 48 -0.420117 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.488733D-01 + MO Center= 2.5D-01, 1.3D-01, 9.8D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.958652 5 H s 52 0.865540 12 H s + 6 -0.852314 1 C s 39 -0.760558 9 H s + 37 0.665499 8 H s 30 -0.595523 6 C s + 46 -0.565190 10 C px 48 -0.520787 10 C pz + 31 -0.453366 6 C px 35 0.433834 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.654051D-01 + MO Center= 2.2D-01, 2.7D-01, 1.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.959497 7 H s 50 0.934112 11 H s + 46 0.753630 10 C px 39 -0.666901 9 H s + 52 -0.664145 12 H s 32 0.582348 6 C py + 48 -0.536328 10 C pz 37 -0.489337 8 H s + 7 0.477529 1 C px 22 0.353222 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.710508D-01 + MO Center= -3.4D-01, -2.5D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.018882 4 H s 8 -0.902222 1 C py + 37 0.893340 8 H s 24 -0.843387 5 H s + 45 0.679209 10 C s 39 -0.655709 9 H s + 47 -0.495736 10 C py 30 -0.482005 6 C s + 32 -0.441402 6 C py 20 -0.368787 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.791028D-01 + MO Center= -7.7D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.844191 1 C s 20 -1.115466 3 H s + 22 -0.934600 4 H s 45 -0.915745 10 C s + 30 -0.667307 6 C s 37 0.537066 8 H s + 52 0.526114 12 H s 50 0.513759 11 H s + 24 -0.482344 5 H s 35 0.458792 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.001307D-01 + MO Center= 6.8D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.457862 10 C s 30 -1.280253 6 C s + 52 -1.081877 12 H s 35 0.914350 7 H s + 50 -0.903904 11 H s 37 0.734473 8 H s + 48 0.595891 10 C pz 17 -0.457326 2 C py + 15 -0.437340 2 C s 39 0.371290 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.091428D-01 + MO Center= -9.5D-01, -7.0D-01, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.321339 3 H s 9 1.215083 1 C pz + 24 -0.934742 5 H s 30 -0.792545 6 C s + 22 -0.639278 4 H s 39 -0.524126 9 H s + 15 0.485861 2 C s 35 0.467739 7 H s + 18 -0.403849 2 C pz 50 0.397114 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.349614D-01 + MO Center= -3.6D-02, -2.0D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.987613 7 H s 50 -0.916143 11 H s + 22 0.881919 4 H s 24 -0.822124 5 H s + 46 -0.820290 10 C px 8 -0.772371 1 C py + 52 0.714115 12 H s 32 0.607920 6 C py + 37 -0.601601 8 H s 45 -0.575533 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.564470D-01 + MO Center= -4.2D-01, 3.1D-02, 3.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.772593 2 C s 6 -1.190472 1 C s + 7 -1.083963 1 C px 47 0.976610 10 C py + 45 -0.906942 10 C s 16 -0.681247 2 C px + 30 -0.682303 6 C s 52 -0.526855 12 H s + 46 0.493317 10 C px 8 -0.447599 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.381434D-01 + MO Center= 3.5D-01, 4.0D-02, 4.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.817999 2 C py 47 1.318658 10 C py + 32 -1.303489 6 C py 45 -1.251121 10 C s + 16 1.198449 2 C px 37 1.193802 8 H s + 7 1.168572 1 C px 35 -1.031947 7 H s + 6 0.994069 1 C s 31 -0.571840 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.050447D-01 + MO Center= 9.7D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.920352 6 C s 16 2.690219 2 C px + 31 2.363303 6 C px 15 2.281812 2 C s + 17 -1.340170 2 C py 32 -1.310250 6 C py + 8 0.864504 1 C py 46 -0.743750 10 C px + 6 0.554987 1 C s 52 0.555032 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.489566D-01 + MO Center= -5.3D-01, 2.5D-01, -8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614060 1 C py 47 -0.554563 10 C py + 4 -0.489981 1 C py 46 -0.451354 10 C px + 42 0.393081 10 C px 23 0.351654 5 H s + 27 -0.331641 6 C px 51 0.332741 12 H s + 15 -0.325650 2 C s 9 -0.319899 1 C pz + + + center of mass + -------------- + x = 0.03071356 y = -0.01411219 z = 0.14147242 + + moments of inertia (a.u.) + ------------------ + 195.189821663786 -13.812219889959 -6.215553118840 + -13.812219889959 221.922418129227 42.837129407051 + -6.215553118840 42.837129407051 369.053157554314 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.208739 -0.093585 -0.093585 -0.021569 + 1 0 1 0 0.012239 0.118595 0.118595 -0.224951 + 1 0 0 1 -0.129956 -1.909162 -1.909162 3.688367 + + 2 2 0 0 -19.107981 -73.612065 -73.612065 128.116150 + 2 1 1 0 0.342276 -4.780066 -4.780066 9.902407 + 2 1 0 1 -0.323463 -1.754680 -1.754680 3.185897 + 2 0 2 0 -19.322269 -65.313654 -65.313654 111.305040 + 2 0 1 1 0.157427 13.207364 13.207364 -26.257301 + 2 0 0 2 -21.249170 -20.103346 -20.103346 18.957522 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.420415 -1.323912 0.316877 -0.002143 0.002973 -0.006399 + 2 C 0.160862 -0.066113 0.448041 -0.002691 0.008938 -0.017692 + 3 H -2.966150 -1.815831 -1.641230 -0.005859 -0.002690 -0.003485 + 4 H -3.914802 -0.079071 1.037416 -0.002207 0.001761 -0.003150 + 5 H -2.346323 -3.057835 1.415311 0.005509 0.005377 -0.002201 + 6 C 2.376195 -1.264754 0.568474 0.001552 0.001961 -0.018078 + 7 H 2.499652 -3.211958 1.134193 -0.003871 0.007918 0.003092 + 8 H 4.103877 -0.184229 0.241255 0.000210 0.006420 -0.004624 + 9 H 0.419340 1.338268 -2.379320 0.019390 -0.061709 0.022508 + 10 C 0.176252 2.559962 -0.625505 -0.005631 0.014021 0.010626 + 11 H -1.484448 3.720562 -0.087963 -0.004766 0.010556 0.019812 + 12 H 1.909916 3.634049 -0.278614 0.000506 0.004474 -0.000408 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32199654803941 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 885.4 + Time prior to 1st pass: 885.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214606 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.927D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1144436 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3610975280 -2.76D+02 1.27D-04 3.64D-05 886.0 + d= 0,ls=0.0,diis 2 -156.3611058529 -8.32D-06 2.59D-05 5.42D-07 886.3 + d= 0,ls=0.0,diis 3 -156.3611058962 -4.33D-08 1.20D-05 6.28D-07 886.6 + d= 0,ls=0.0,diis 4 -156.3611059752 -7.90D-08 3.14D-06 2.68D-08 887.9 + d= 0,ls=0.0,diis 5 -156.3611059780 -2.85D-09 1.19D-06 5.54D-09 888.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3611059788 -7.45D-10 2.01D-07 6.78D-11 888.9 + d= 0,ls=0.0,diis 7 -156.3611059788 -1.02D-11 7.83D-08 5.21D-12 889.2 + + + Total DFT energy = -156.361105978767 + One electron energy = -446.010077013870 + Coulomb energy = 194.279175725744 + Exchange-Corr. energy = -24.599374916056 + Nuclear repulsion energy = 119.969170225415 + + Numeric. integr. density = 31.999982188819 + + Total iterative time = 3.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009852D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985195 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.089331D-01 + MO Center= 6.1D-02, 5.2D-02, 3.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340888 2 C s 45 0.253009 10 C s + 6 0.221198 1 C s 30 0.185291 6 C s + 11 0.168327 2 C s 10 -0.162083 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916193D-01 + MO Center= -7.4D-01, -1.3D-01, 1.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537342 1 C s 45 -0.352100 10 C s + 1 -0.176179 1 C s 2 0.166798 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.768520D-01 + MO Center= 5.0D-01, 1.3D-01, 3.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413014 6 C s 45 -0.401932 10 C s + 26 0.169059 6 C s 25 -0.161516 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.171765D-01 + MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476877 2 C s 30 -0.285370 6 C s + 45 -0.202798 10 C s 6 -0.185577 1 C s + 27 -0.184242 6 C px 43 -0.156501 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.527084D-01 + MO Center= 3.0D-01, -9.6D-02, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.242384 6 C py 3 -0.158868 1 C px + 34 -0.159060 7 H s 32 0.151329 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.442406D-01 + MO Center= 8.6D-02, -4.1D-03, 9.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200115 1 C py 27 0.195231 6 C px + 12 -0.163111 2 C px 42 -0.162238 10 C px + 43 -0.154861 10 C py 23 -0.151601 5 H s + 51 -0.152042 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.356211D-01 + MO Center= -4.1D-01, 3.3D-01, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.245149 10 C pz 38 -0.177292 9 H s + 48 0.173355 10 C pz 5 0.161647 1 C pz + 39 -0.158999 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.874796D-01 + MO Center= -9.2D-01, -1.8D-02, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311832 1 C pz 9 0.248938 1 C pz + 19 -0.210085 3 H s 20 -0.197604 3 H s + 44 -0.185892 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.718686D-01 + MO Center= -3.1D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221623 1 C py 27 -0.200982 6 C px + 3 -0.187324 1 C px 8 0.178592 1 C py + 23 -0.171705 5 H s 21 0.170726 4 H s + 22 0.167368 4 H s 24 -0.158534 5 H s + 36 -0.154790 8 H s 37 -0.152568 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.612526D-01 + MO Center= 6.6D-02, 7.2D-01, -8.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273921 10 C px 12 -0.239202 2 C px + 46 0.225845 10 C px 51 0.184884 12 H s + 52 0.185377 12 H s 3 0.178224 1 C px + 27 0.164758 6 C px 50 -0.159261 11 H s + 49 -0.150953 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.301396D-01 + MO Center= 1.9D-01, -3.9D-02, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280351 2 C py 43 -0.233572 10 C py + 17 0.193835 2 C py 47 -0.179916 10 C py + 4 -0.171331 1 C py 28 -0.168329 6 C py + 35 0.164314 7 H s 44 0.164327 10 C pz + 3 -0.152265 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.372577D-01 + MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.366983 6 C pz 29 0.339319 6 C pz + 18 0.318017 2 C pz 14 0.299389 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.293540D-02 + MO Center= 4.4D-01, -2.8D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606531 6 C pz 18 0.586065 2 C pz + 20 0.404358 3 H s 14 0.359415 2 C pz + 39 0.351995 9 H s 29 -0.315533 6 C pz + 17 0.175691 2 C py 32 -0.165608 6 C py + 6 -0.162376 1 C s 9 0.154724 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.170816D-01 + MO Center= -3.4D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244453 1 C s 45 1.180364 10 C s + 22 -0.729733 4 H s 50 -0.659773 11 H s + 39 -0.638154 9 H s 52 -0.619580 12 H s + 24 -0.608248 5 H s 30 0.590686 6 C s + 20 -0.579497 3 H s 37 -0.561773 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.586286D-01 + MO Center= 2.3D-02, 5.2D-01, -1.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.939077 12 H s 46 -0.813030 10 C px + 24 0.706279 5 H s 50 -0.705513 11 H s + 37 0.689287 8 H s 22 -0.647603 4 H s + 39 -0.585539 9 H s 30 -0.501568 6 C s + 7 -0.484238 1 C px 8 0.472362 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.690380D-01 + MO Center= 3.5D-01, -6.0D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154302 7 H s 32 0.768269 6 C py + 24 0.732194 5 H s 37 -0.709638 8 H s + 8 0.641635 1 C py 50 0.497598 11 H s + 22 -0.383448 4 H s 48 -0.366512 10 C pz + 52 -0.360895 12 H s 46 0.348660 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.791715D-01 + MO Center= 1.8D-02, -1.5D-01, -2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.048740 6 C s 37 -0.876673 8 H s + 20 0.783732 3 H s 39 0.756052 9 H s + 24 0.674122 5 H s 6 -0.624221 1 C s + 50 -0.596120 11 H s 8 0.577113 1 C py + 22 -0.543015 4 H s 35 -0.516500 7 H s + + Vector 22 Occ=0.000000D+00 E= 1.834570D-01 + MO Center= -7.9D-01, 2.9D-01, -3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.753173 1 C s 45 -1.566638 10 C s + 39 1.015578 9 H s 22 -0.900437 4 H s + 20 -0.784699 3 H s 24 -0.678822 5 H s + 52 0.658924 12 H s 50 0.534045 11 H s + 48 0.376156 10 C pz 7 -0.283896 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.032760D-01 + MO Center= 1.2D-01, -6.7D-02, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.378050 6 C s 35 -0.906821 7 H s + 45 -0.871246 10 C s 9 -0.718494 1 C pz + 20 -0.721241 3 H s 37 -0.693947 8 H s + 52 0.679100 12 H s 50 0.660060 11 H s + 22 0.644052 4 H s 48 -0.561195 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.083467D-01 + MO Center= -8.4D-01, 3.5D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.097380 3 H s 9 0.952307 1 C pz + 39 -0.944463 9 H s 50 0.930580 11 H s + 48 -0.799366 10 C pz 22 -0.661791 4 H s + 24 -0.561706 5 H s 45 -0.506814 10 C s + 52 0.491343 12 H s 47 -0.403782 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.328324D-01 + MO Center= 2.6D-02, 4.6D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942457 5 H s 52 -0.919013 12 H s + 35 -0.859753 7 H s 46 0.849793 10 C px + 22 -0.803383 4 H s 8 0.795521 1 C py + 50 0.785866 11 H s 37 0.638590 8 H s + 15 -0.623638 2 C s 45 0.574926 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.572753D-01 + MO Center= -3.5D-01, 8.4D-02, -5.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.814628 2 C s 6 -1.128496 1 C s + 7 -1.052823 1 C px 45 -1.025279 10 C s + 47 1.006291 10 C py 30 -0.739992 6 C s + 16 -0.636952 2 C px 52 -0.461273 12 H s + 8 -0.456124 1 C py 46 0.451294 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.437366D-01 + MO Center= 2.8D-01, 2.7D-02, 4.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.857829 2 C py 32 -1.299036 6 C py + 47 1.267930 10 C py 16 1.235888 2 C px + 7 1.229551 1 C px 37 1.181828 8 H s + 45 -1.178483 10 C s 35 -1.040816 7 H s + 6 1.032807 1 C s 31 -0.594793 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.180492D-01 + MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.940131 6 C s 16 2.732086 2 C px + 31 2.441979 6 C px 15 2.292229 2 C s + 17 -1.361290 2 C py 32 -1.332334 6 C py + 8 0.907157 1 C py 46 -0.766272 10 C px + 52 0.579344 12 H s 6 0.558570 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.524661D-01 + MO Center= -4.5D-01, 1.6D-01, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579430 1 C py 46 -0.485147 10 C px + 4 -0.465886 1 C py 47 -0.415266 10 C py + 42 0.398392 10 C px 27 -0.379206 6 C px + 23 0.370339 5 H s 51 0.334245 12 H s + 7 -0.291381 1 C px 21 -0.291172 4 H s + + + center of mass + -------------- + x = 0.01905392 y = 0.00207484 z = 0.11157614 + + moments of inertia (a.u.) + ------------------ + 200.424813645112 -13.715805417520 -8.985780735299 + -13.715805417520 224.928026609520 49.196496767217 + -8.985780735299 49.196496767217 369.490576283421 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.174507 0.174667 0.174667 -0.523840 + 1 0 1 0 0.037900 -0.245872 -0.245872 0.529644 + 1 0 0 1 -0.168696 -1.403172 -1.403172 2.637647 + + 2 2 0 0 -19.038335 -73.289423 -73.289423 127.540511 + 2 1 1 0 0.246107 -4.722199 -4.722199 9.690504 + 2 1 0 1 -0.197736 -2.537695 -2.537695 4.877654 + 2 0 2 0 -19.179192 -66.045156 -66.045156 112.911120 + 2 0 1 1 -0.232686 15.218391 15.218391 -30.669467 + 2 0 0 2 -20.908840 -21.234921 -21.234921 21.561002 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.414295 -1.333109 0.314917 -0.001598 0.001698 -0.002944 + 2 C 0.160847 -0.063114 0.370395 -0.000702 0.002408 0.000692 + 3 H -3.026362 -1.661647 -1.655586 -0.003788 -0.001195 -0.002773 + 4 H -3.875565 -0.139258 1.178978 -0.002175 0.001501 -0.002603 + 5 H -2.335810 -3.155209 1.271988 0.002753 0.002711 -0.001650 + 6 C 2.371930 -1.234311 0.637432 0.000430 0.002037 -0.005454 + 7 H 2.513583 -3.209403 1.143494 -0.002040 0.002515 -0.000208 + 8 H 4.102023 -0.178634 0.262122 -0.000204 0.005006 -0.005331 + 9 H -0.002982 1.979987 -2.699407 0.006890 -0.023614 0.010493 + 10 C 0.149641 2.560407 -0.718523 -0.000091 0.002096 0.003885 + 11 H -1.430162 3.724789 -0.050275 0.000101 0.002309 0.006109 + 12 H 1.922695 3.589779 -0.438996 0.000424 0.002527 -0.000215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.13 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36110597876672 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 890.0 + Time prior to 1st pass: 890.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214442 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143575 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709904337 -2.76D+02 7.13D-05 1.29D-05 891.1 + d= 0,ls=0.0,diis 2 -156.3709936056 -3.17D-06 1.41D-05 1.80D-07 891.4 + d= 0,ls=0.0,diis 3 -156.3709936299 -2.42D-08 6.28D-06 1.46D-07 891.8 + d= 0,ls=0.0,diis 4 -156.3709936487 -1.88D-08 1.48D-06 4.62D-09 892.1 + d= 0,ls=0.0,diis 5 -156.3709936491 -4.05D-10 5.57D-07 1.89D-09 892.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709936493 -2.51D-10 7.50D-08 1.05D-11 892.8 + d= 0,ls=0.0,diis 7 -156.3709936493 -1.82D-12 4.77D-08 1.88D-12 893.1 + + + Total DFT energy = -156.370993649310 + One electron energy = -445.044976319551 + Coulomb energy = 193.791230098910 + Exchange-Corr. energy = -24.592697541586 + Nuclear repulsion energy = 119.475450112918 + + Numeric. integr. density = 31.999982471136 + + Total iterative time = 3.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010087D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985107 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.044764D-01 + MO Center= 4.8D-02, 1.8D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333590 2 C s 45 0.244500 10 C s + 6 0.233627 1 C s 30 0.196268 6 C s + 11 0.171023 2 C s 10 -0.162043 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903141D-01 + MO Center= -6.7D-01, 5.6D-02, -6.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508990 1 C s 45 -0.404066 10 C s + 1 -0.166912 1 C s 2 0.158000 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785027D-01 + MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413942 6 C s 45 -0.363363 10 C s + 6 -0.207890 1 C s 26 0.171185 6 C s + 25 -0.162679 6 C s 12 0.156714 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.190283D-01 + MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468628 2 C s 30 -0.284010 6 C s + 45 -0.190880 10 C s 6 -0.185664 1 C s + 27 -0.184455 6 C px 43 -0.154002 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520245D-01 + MO Center= 4.0D-01, -1.9D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.250862 6 C py 3 -0.173325 1 C px + 34 -0.161653 7 H s 32 0.160153 6 C py + 13 0.150375 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.434689D-01 + MO Center= 7.4D-02, -6.7D-02, 7.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216815 1 C py 27 0.206468 6 C px + 12 -0.174423 2 C px 42 -0.167789 10 C px + 8 0.156298 1 C py 23 -0.155456 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.317782D-01 + MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.244279 10 C pz 5 0.215911 1 C pz + 48 0.178803 10 C pz 38 -0.159442 9 H s + 9 0.158173 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.847847D-01 + MO Center= -8.9D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285549 1 C pz 44 -0.238717 10 C pz + 9 0.228455 1 C pz 48 -0.190464 10 C pz + 19 -0.184876 3 H s 20 -0.170595 3 H s + 38 0.165253 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702488D-01 + MO Center= -2.9D-01, -3.3D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230770 1 C py 23 -0.191289 5 H s + 8 0.185492 1 C py 24 -0.180014 5 H s + 42 0.176314 10 C px 27 -0.170835 6 C px + 3 -0.156910 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.639095D-01 + MO Center= 7.7D-02, 5.7D-01, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.258240 10 C px 12 0.241752 2 C px + 46 -0.215436 10 C px 3 -0.184372 1 C px + 27 -0.183664 6 C px 51 -0.162003 12 H s + 52 -0.157348 12 H s 16 0.151623 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334507D-01 + MO Center= 2.1D-01, -9.3D-02, 7.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259774 2 C py 43 -0.241258 10 C py + 47 -0.186905 10 C py 3 -0.181821 1 C px + 17 0.178300 2 C py 4 -0.167156 1 C py + 28 -0.163623 6 C py 35 0.158646 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.408241D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.365119 6 C pz 29 0.337042 6 C pz + 18 0.303840 2 C pz 14 0.294995 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.525770D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.612074 6 C pz 18 0.581559 2 C pz + 14 0.357146 2 C pz 20 0.335214 3 H s + 29 -0.324764 6 C pz 39 0.312023 9 H s + 22 -0.202066 4 H s 17 0.195436 2 C py + 32 -0.183662 6 C py 50 -0.183434 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.188130D-01 + MO Center= -3.0D-01, 2.1D-01, -8.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.258652 1 C s 45 1.200966 10 C s + 22 -0.673549 4 H s 52 -0.674978 12 H s + 24 -0.658290 5 H s 30 0.646329 6 C s + 50 -0.636461 11 H s 20 -0.615809 3 H s + 39 -0.606474 9 H s 37 -0.558651 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580365D-01 + MO Center= -1.5D-01, 4.2D-01, -7.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.879681 12 H s 46 0.827926 10 C px + 50 0.696490 11 H s 22 0.692599 4 H s + 24 -0.691664 5 H s 37 -0.618199 8 H s + 39 0.614425 9 H s 8 -0.518354 1 C py + 20 0.520942 3 H s 7 0.495935 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.675438D-01 + MO Center= 4.1D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.069331 7 H s 37 -0.844053 8 H s + 32 0.750603 6 C py 24 0.680226 5 H s + 8 0.641996 1 C py 6 0.475768 1 C s + 45 -0.461040 10 C s 22 -0.433121 4 H s + 50 0.404737 11 H s 52 -0.379489 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.836943D-01 + MO Center= -7.8D-01, 1.6D-01, -2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.755640 1 C s 45 -1.526088 10 C s + 24 -0.909428 5 H s 20 -0.859028 3 H s + 39 0.795629 9 H s 50 0.740729 11 H s + 22 -0.659537 4 H s 52 0.649802 12 H s + 47 -0.295210 10 C py 37 0.285614 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.873599D-01 + MO Center= 2.9D-01, 2.1D-02, -2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.257784 6 C s 39 0.882154 9 H s + 45 -0.866393 10 C s 37 -0.815915 8 H s + 35 -0.763867 7 H s 22 -0.607772 4 H s + 52 0.593532 12 H s 48 0.590122 10 C pz + 20 0.540976 3 H s 24 0.469682 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.008434D-01 + MO Center= -3.4D-01, -2.6D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.228821 6 C s 9 -0.923954 1 C pz + 20 -0.908797 3 H s 22 0.871931 4 H s + 35 -0.779387 7 H s 37 -0.607035 8 H s + 45 -0.602176 10 C s 50 0.555645 11 H s + 48 -0.508919 10 C pz 24 0.475226 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.060663D-01 + MO Center= -7.7D-01, 7.6D-01, -3.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.119925 11 H s 39 1.069753 9 H s + 48 0.964126 10 C pz 20 -0.885138 3 H s + 22 0.761564 4 H s 9 -0.749706 1 C pz + 47 0.425901 10 C py 45 0.333772 10 C s + 30 -0.320533 6 C s 52 -0.321130 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.344721D-01 + MO Center= 1.6D-01, 5.5D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.047395 12 H s 24 1.002628 5 H s + 46 0.869926 10 C px 35 -0.757567 7 H s + 8 0.753673 1 C py 37 0.714339 8 H s + 22 -0.643337 4 H s 50 0.579659 11 H s + 45 0.512175 10 C s 32 -0.508259 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.519411D-01 + MO Center= -3.3D-01, 1.1D-01, -7.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.830776 2 C s 6 -1.116499 1 C s + 45 -1.032089 10 C s 7 -0.996834 1 C px + 47 0.995053 10 C py 30 -0.735115 6 C s + 16 -0.631572 2 C px 8 -0.518495 1 C py + 46 0.346410 10 C px 52 -0.313199 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.449539D-01 + MO Center= 2.3D-01, -2.1D-02, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.907727 2 C py 7 1.274585 1 C px + 32 -1.280657 6 C py 47 1.246773 10 C py + 16 1.226311 2 C px 37 1.147104 8 H s + 45 -1.144138 10 C s 6 1.079887 1 C s + 35 -1.074534 7 H s 31 -0.656125 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.301745D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.896390 6 C s 16 2.695535 2 C px + 31 2.482172 6 C px 15 2.302436 2 C s + 17 -1.382709 2 C py 32 -1.321183 6 C py + 8 0.919788 1 C py 46 -0.792994 10 C px + 52 0.625822 12 H s 18 0.613158 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.505999D-01 + MO Center= -4.6D-01, 2.1D-01, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.611689 1 C py 46 -0.567381 10 C px + 4 -0.481654 1 C py 42 0.439162 10 C px + 23 0.373139 5 H s 51 0.347891 12 H s + 27 -0.342271 6 C px 47 -0.337198 10 C py + 43 0.273101 10 C py 15 -0.263529 2 C s + + + center of mass + -------------- + x = 0.01730316 y = 0.00982079 z = 0.04918094 + + moments of inertia (a.u.) + ------------------ + 207.304283216698 -12.895499141939 -11.044493968645 + -12.895499141939 225.049504996070 53.903408927734 + -11.044493968645 53.903408927734 371.795689703259 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172260 0.241837 0.241837 -0.655934 + 1 0 1 0 0.060456 -0.420477 -0.420477 0.901410 + 1 0 0 1 -0.118224 -0.503892 -0.503892 0.889559 + + 2 2 0 0 -19.012209 -72.601758 -72.601758 126.191308 + 2 1 1 0 0.182872 -4.455041 -4.455041 9.092954 + 2 1 0 1 -0.029047 -3.193257 -3.193257 6.357467 + 2 0 2 0 -19.121040 -67.617169 -67.617169 116.113298 + 2 0 1 1 -0.453479 16.713377 16.713377 -33.880233 + 2 0 0 2 -20.777050 -21.908875 -21.908875 23.040701 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.386046 -1.360574 0.284564 -0.001036 0.000719 -0.000710 + 2 C 0.175226 -0.068843 0.205203 -0.000169 0.000837 0.002784 + 3 H -3.153301 -1.533727 -1.643525 -0.001449 -0.000298 -0.001191 + 4 H -3.759087 -0.246326 1.371935 -0.001555 0.000757 -0.001138 + 5 H -2.247058 -3.254269 1.095712 0.000691 0.000732 -0.000906 + 6 C 2.370652 -1.224139 0.642702 0.000550 0.000889 -0.000710 + 7 H 2.480377 -3.191211 1.207690 -0.000772 0.000245 -0.000967 + 8 H 4.134761 -0.207901 0.352652 -0.000131 0.002811 -0.003084 + 9 H -0.409598 2.399541 -2.814918 0.001753 -0.008021 0.002840 + 10 C 0.114166 2.593438 -0.819907 0.000837 -0.000252 0.001982 + 11 H -1.300304 3.764797 0.137951 0.000781 0.000282 0.000749 + 12 H 1.954283 3.531213 -0.693306 0.000502 0.001298 0.000351 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37099364930964 + neb: sum0,sum0_old= 2.2128585241806373E-002 2.8498220255227052E-002 1 T 0.10000000000000002 + + neb: Path Energy # 7 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37098124657757 + neb: 3 -156.36135937144729 + neb: 4 -156.32380474228646 + neb: 5 -156.23171760651144 + neb: 6 -156.22962880788043 + neb: 7 -156.32199654803941 + neb: 8 -156.36110597876672 + neb: 9 -156.37099364930964 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37098124657757 +C -1.297415 -0.657925 0.145051 +C -0.007269 0.135760 0.087159 +H -1.455989 -1.184348 -0.808621 +H -2.155102 -0.006659 0.324003 +H -1.254854 -1.427960 0.925567 +C 1.229686 -0.705838 -0.103973 +H 1.293925 -1.518279 0.626899 +H 2.147683 -0.113980 -0.056397 +H 1.135557 -1.134722 -1.105614 +C 0.057641 1.464630 0.018595 +H -0.826287 2.090520 0.058977 +H 1.019516 1.950807 -0.124713 + 12 + energy= -156.36135937144729 +C -1.295916 -0.674685 0.164553 +C -0.020263 0.147343 0.170996 +H -1.478767 -1.095368 -0.840762 +H -2.148839 -0.052022 0.432268 +H -1.226368 -1.532736 0.845752 +C 1.217958 -0.670232 -0.064233 +H 1.254339 -1.593282 0.527560 +H 2.147928 -0.112029 0.079402 +H 1.056733 -0.833030 -1.134073 +C 0.054016 1.467147 0.014970 +H -0.820796 2.102166 0.021653 +H 1.030222 1.917412 -0.165568 + 12 + energy= -156.32380474228646 +C -1.292432 -0.681342 0.164950 +C -0.025696 0.158426 0.209005 +H -1.532299 -1.025812 -0.859289 +H -2.118072 -0.069694 0.519127 +H -1.197793 -1.586792 0.778261 +C 1.221196 -0.643682 -0.028823 +H 1.244485 -1.619558 0.498261 +H 2.156100 -0.106721 0.160223 +H 0.872025 -0.439014 -1.087925 +C 0.047172 1.469739 -0.023598 +H -0.825488 2.095602 0.017875 +H 1.029971 1.919373 -0.180206 + 12 + energy= -156.23171760651144 +C -1.291131 -0.686993 0.160702 +C 0.010090 0.115220 0.152448 +H -1.578912 -1.012276 -0.851424 +H -2.085778 -0.051298 0.548974 +H -1.200365 -1.588262 0.776649 +C 1.252240 -0.671572 0.065896 +H 1.266706 -1.656994 0.559680 +H 2.176757 -0.106403 0.155063 +H 0.593929 -0.069386 -1.077640 +C 0.048323 1.459503 -0.110558 +H -0.828260 2.060340 0.016945 +H 1.025278 1.935253 -0.174750 + 12 + energy= -156.22962880788043 +C -1.284869 -0.697868 0.162127 +C 0.073069 0.005144 0.165595 +H -1.583299 -1.004729 -0.852298 +H -2.073924 -0.043346 0.547575 +H -1.213379 -1.593679 0.777792 +C 1.260144 -0.682649 0.213388 +H 1.292122 -1.684632 0.590107 +H 2.179965 -0.105972 0.135487 +H 0.385820 0.295653 -1.131420 +C 0.071691 1.417365 -0.247212 +H -0.815632 2.019091 -0.000650 +H 1.020665 1.938670 -0.155126 + 12 + energy= -156.32199654803941 +C -1.280828 -0.700584 0.167684 +C 0.085124 -0.034986 0.237093 +H -1.569618 -0.960896 -0.868501 +H -2.071623 -0.041843 0.548977 +H -1.241620 -1.618136 0.748950 +C 1.257428 -0.669279 0.300823 +H 1.322758 -1.699694 0.600189 +H 2.171677 -0.097490 0.127667 +H 0.221905 0.708181 -1.259081 +C 0.093269 1.354673 -0.331003 +H -0.785536 1.968836 -0.046548 +H 1.010684 1.923055 -0.147436 + 12 + energy= -156.36110597876672 +C -1.277589 -0.705451 0.166647 +C 0.085116 -0.033398 0.196004 +H -1.601481 -0.879305 -0.876098 +H -2.050860 -0.073692 0.623888 +H -1.236057 -1.669664 0.673107 +C 1.255171 -0.653169 0.337315 +H 1.330130 -1.698342 0.605111 +H 2.170696 -0.094529 0.138709 +H -0.001578 1.047763 -1.428464 +C 0.079187 1.354908 -0.380226 +H -0.756809 1.971073 -0.026605 +H 1.017446 1.899629 -0.232307 + 12 + energy= -156.37099364930964 +C -1.262641 -0.719984 0.150585 +C 0.092726 -0.036430 0.108588 +H -1.668654 -0.811613 -0.869716 +H -1.989222 -0.130350 0.725996 +H -1.189091 -1.722084 0.579826 +C 1.254495 -0.647786 0.340103 +H 1.312559 -1.688715 0.639082 +H 2.188021 -0.110016 0.186616 +H -0.216750 1.269782 -1.489590 +C 0.060414 1.372388 -0.433876 +H -0.688091 1.992244 0.073001 +H 1.034162 1.868637 -0.366881 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 6.5876403751860033E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 7 -156.324350 -156.231718 -156.373243 -156.229629 0.65876 0.00413 0.00152 0.05254 13156.1 + + + neb: iteration # 8 8 + neb: using fixed point + neb: ||,= 5.0427395218587037E-002 6.4725750965535941E-002 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 893.9 + Time prior to 1st pass: 893.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214351 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143119 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709499073 -2.76D+02 5.74D-05 8.74D-06 894.5 + d= 0,ls=0.0,diis 2 -156.3709520733 -2.17D-06 8.93D-06 7.13D-08 894.8 + d= 0,ls=0.0,diis 3 -156.3709520930 -1.98D-08 2.58D-06 2.04D-08 895.1 + d= 0,ls=0.0,diis 4 -156.3709520956 -2.59D-09 6.12D-07 7.01D-10 895.4 + d= 0,ls=0.0,diis 5 -156.3709520957 -8.05D-11 2.05D-07 1.67D-10 895.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709520957 -2.15D-11 5.95D-08 1.13D-11 896.0 + d= 0,ls=0.0,diis 7 -156.3709520957 -1.42D-12 3.12D-08 7.18D-13 896.3 + + + Total DFT energy = -156.370952095718 + One electron energy = -445.340469368117 + Coulomb energy = 193.942327160872 + Exchange-Corr. energy = -24.599378121658 + Nuclear repulsion energy = 119.626568233185 + + Numeric. integr. density = 31.999981660987 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010040D+01 + MO Center= 5.7D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985097 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.052194D-01 + MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333229 2 C s 30 0.244630 6 C s + 6 0.234192 1 C s 45 0.195237 10 C s + 11 0.171020 2 C s 10 -0.162087 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.908065D-01 + MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506287 1 C s 30 -0.408657 6 C s + 1 -0.165997 1 C s 2 0.157069 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.788690D-01 + MO Center= 2.3D-01, 3.7D-01, -4.7D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414634 10 C s 30 -0.357910 6 C s + 6 -0.213045 1 C s 13 0.196564 2 C py + 41 0.171690 10 C s 40 -0.163170 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.191680D-01 + MO Center= 1.9D-02, 4.5D-01, 1.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468718 2 C s 45 -0.283558 10 C s + 43 -0.209188 10 C py 30 -0.190530 6 C s + 6 -0.186679 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.523788D-01 + MO Center= 1.8D-02, 4.8D-01, 3.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270650 10 C px 12 0.205518 2 C px + 28 0.184868 6 C py 46 0.174858 10 C px + 49 -0.160603 11 H s 4 -0.153965 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.439421D-01 + MO Center= -4.1D-02, 1.3D-01, 5.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226858 2 C py 43 -0.210219 10 C py + 27 0.207014 6 C px 3 -0.182902 1 C px + 21 0.155573 4 H s 17 0.151921 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.323644D-01 + MO Center= 6.0D-02, -7.6D-01, -5.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.261152 6 C pz 5 0.235181 1 C pz + 33 0.190939 6 C pz 9 0.172024 1 C pz + 38 -0.159574 9 H s 14 0.157988 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.850948D-01 + MO Center= -1.9D-01, -9.4D-01, -9.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293525 1 C pz 29 -0.260603 6 C pz + 9 0.234812 1 C pz 33 -0.208748 6 C pz + 19 -0.185776 3 H s 20 -0.171154 3 H s + 38 0.164835 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703388D-01 + MO Center= -4.4D-01, -2.4D-02, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.261631 1 C py 8 0.206789 1 C py + 42 0.197068 10 C px 21 0.190466 4 H s + 22 0.178921 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.640866D-01 + MO Center= 5.0D-01, -2.2D-01, 2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.272355 6 C py 13 0.262313 2 C py + 43 -0.237011 10 C py 32 -0.220057 6 C py + 17 0.165076 2 C py 36 -0.160304 8 H s + 4 -0.158113 1 C py 37 -0.155316 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.336415D-01 + MO Center= 9.4D-03, 2.6D-01, 2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293966 2 C px 3 -0.238962 1 C px + 27 -0.230670 6 C px 16 0.203000 2 C px + 7 -0.192752 1 C px 31 -0.182380 6 C px + 42 -0.181307 10 C px 50 0.158332 11 H s + 46 -0.154085 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.407696D-01 + MO Center= 2.3D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375819 10 C pz 44 0.348058 10 C pz + 18 0.313392 2 C pz 14 0.309079 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.559037D-02 + MO Center= -8.1D-04, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635175 10 C pz 18 0.616414 2 C pz + 14 0.373747 2 C pz 20 0.337575 3 H s + 44 -0.338817 10 C pz 39 0.312332 9 H s + 24 -0.201207 5 H s 35 -0.185180 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.190909D-01 + MO Center= 1.3D-02, -3.6D-01, 6.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.260492 1 C s 30 1.202114 6 C s + 24 -0.676001 5 H s 37 -0.674398 8 H s + 22 -0.658868 4 H s 45 0.646963 10 C s + 35 -0.637320 7 H s 20 -0.617036 3 H s + 39 -0.607230 9 H s 52 -0.558446 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.583733D-01 + MO Center= 2.6D-01, -3.4D-01, 5.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.878906 8 H s 8 -0.727346 1 C py + 32 -0.723890 6 C py 35 -0.703297 7 H s + 22 0.696845 4 H s 24 -0.693911 5 H s + 52 0.616983 12 H s 39 -0.608965 9 H s + 20 -0.524481 3 H s 45 -0.452412 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.681314D-01 + MO Center= -2.9D-01, 7.1D-01, 8.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.072365 11 H s 52 -0.853475 12 H s + 46 0.824769 10 C px 22 0.687374 4 H s + 7 0.639606 1 C px 31 0.478579 6 C px + 6 0.456048 1 C s 30 -0.449670 6 C s + 24 -0.434318 5 H s 35 0.394769 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.842993D-01 + MO Center= -2.9D-01, -7.6D-01, -7.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.776090 1 C s 30 -1.501083 6 C s + 22 -0.922396 4 H s 20 -0.892224 3 H s + 35 0.771492 7 H s 39 0.754550 9 H s + 24 -0.630966 5 H s 37 0.622671 8 H s + 7 -0.333905 1 C px 52 0.313061 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.878006D-01 + MO Center= 2.1D-01, 1.5D-01, -2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.230720 10 C s 30 -0.936849 6 C s + 39 0.922381 9 H s 52 -0.785230 12 H s + 50 -0.764997 11 H s 33 0.675743 6 C pz + 24 -0.659420 5 H s 37 0.618924 8 H s + 9 0.570078 1 C pz 20 0.522440 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.014800D-01 + MO Center= -4.0D-01, -7.1D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.259309 10 C s 9 -0.926531 1 C pz + 20 -0.891490 3 H s 24 0.855000 5 H s + 50 -0.787056 11 H s 52 -0.632164 12 H s + 30 -0.610863 6 C s 35 0.558401 7 H s + 33 -0.535143 6 C pz 22 0.489471 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.067162D-01 + MO Center= 2.7D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.113591 7 H s 39 1.083371 9 H s + 33 1.049337 6 C pz 20 -0.893792 3 H s + 9 -0.788800 1 C pz 24 0.766757 5 H s + 30 0.324429 6 C s 37 -0.318753 8 H s + 45 -0.290098 10 C s 29 0.269185 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352202D-01 + MO Center= 1.1D-01, 1.5D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.053782 8 H s 22 1.003503 4 H s + 32 0.929926 6 C py 8 -0.799575 1 C py + 50 -0.757359 11 H s 52 0.722920 12 H s + 24 -0.646664 5 H s 46 -0.632959 10 C px + 35 0.595727 7 H s 30 0.501117 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.531067D-01 + MO Center= -8.3D-02, -3.4D-01, 4.9D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.851964 2 C s 6 -1.133058 1 C s + 31 1.052521 6 C px 30 -1.041513 6 C s + 7 -0.978891 1 C px 45 -0.734247 10 C s + 17 -0.698197 2 C py 8 -0.561760 1 C py + 47 0.379432 10 C py 37 -0.299856 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.456974D-01 + MO Center= 8.1D-02, 2.2D-01, 8.6D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.332939 2 C px 46 -1.473023 10 C px + 30 -1.148652 6 C s 52 1.146932 12 H s + 6 1.093063 1 C s 50 -1.075839 11 H s + 32 -0.983759 6 C py 31 0.954942 6 C px + 8 0.946070 1 C py 7 0.925887 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.304774D-01 + MO Center= 4.5D-02, 1.2D+00, 2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.097289 2 C py 45 -2.906963 10 C s + 47 2.847468 10 C py 15 2.304253 2 C s + 7 0.883831 1 C px 31 -0.862888 6 C px + 37 0.628938 8 H s 22 0.603281 4 H s + 6 0.504763 1 C s 50 -0.418923 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.506948D-01 + MO Center= -6.3D-02, -5.0D-01, 3.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.583309 6 C px 8 0.509737 1 C py + 27 -0.464286 6 C px 7 -0.451342 1 C px + 3 0.396580 1 C px 21 -0.372859 4 H s + 43 0.362900 10 C py 36 -0.349974 8 H s + 4 -0.327772 1 C py 32 0.311801 6 C py + + + center of mass + -------------- + x = -0.01072105 y = 0.05072514 z = 0.05460876 + + moments of inertia (a.u.) + ------------------ + 200.495929636615 -4.056343238570 18.626489260355 + -4.056343238570 213.792780450960 0.078525846374 + 18.626489260355 0.078525846374 387.784388101202 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023244 0.184189 0.184189 -0.391621 + 1 0 1 0 -0.202716 -0.183702 -0.183702 0.164687 + 1 0 0 1 -0.078133 -0.729623 -0.729623 1.381114 + + 2 2 0 0 -18.854873 -75.186714 -75.186714 131.518554 + 2 1 1 0 0.057525 -1.240189 -1.240189 2.537904 + 2 1 0 1 -0.164333 5.845006 5.845006 -11.854345 + 2 0 2 0 -19.202158 -69.931872 -69.931872 120.661586 + 2 0 1 1 -0.166968 0.055878 0.055878 -0.278725 + 2 0 0 2 -20.855902 -16.664116 -16.664116 12.472331 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451985 -1.242867 0.274907 0.000425 -0.001220 -0.000455 + 2 C -0.014263 0.257149 0.165890 0.000100 -0.000111 0.002564 + 3 H -2.752337 -2.234271 -1.528856 -0.000490 -0.000917 -0.000403 + 4 H -4.073374 -0.013917 0.616580 0.001713 -0.000176 -0.000818 + 5 H -2.370382 -2.700774 1.746964 0.000195 -0.001316 -0.001327 + 6 C 2.323465 -1.332712 -0.195796 -0.000210 0.000816 0.001436 + 7 H 2.443679 -2.871819 1.181323 0.000585 0.001239 0.000027 + 8 H 4.058451 -0.214960 -0.102509 0.000289 -0.000694 0.000315 + 9 H 2.146586 -2.137469 -2.091187 -0.006013 0.006895 0.002243 + 10 C 0.108118 2.768251 0.035458 0.000932 -0.000572 -0.000662 + 11 H -1.561663 3.951589 0.111200 0.000387 -0.001327 -0.000752 + 12 H 1.925413 3.687383 -0.235157 0.002086 -0.002618 -0.002168 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37095209571839 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 897.0 + Time prior to 1st pass: 897.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214351 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.787D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143119 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3611717282 -2.76D+02 1.03D-04 2.49D-05 897.7 + d= 0,ls=0.0,diis 2 -156.3611776393 -5.91D-06 1.96D-05 3.15D-07 898.0 + d= 0,ls=0.0,diis 3 -156.3611776714 -3.21D-08 9.07D-06 3.57D-07 898.3 + d= 0,ls=0.0,diis 4 -156.3611777162 -4.47D-08 2.35D-06 1.60D-08 898.6 + d= 0,ls=0.0,diis 5 -156.3611777179 -1.74D-09 8.54D-07 3.13D-09 898.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3611777183 -4.15D-10 1.30D-07 2.45D-11 899.2 + d= 0,ls=0.0,diis 7 -156.3611777183 -4.83D-12 3.12D-08 7.25D-13 900.0 + + + Total DFT energy = -156.361177718313 + One electron energy = -446.180558285256 + Coulomb energy = 194.366289264660 + Exchange-Corr. energy = -24.602957511155 + Nuclear repulsion energy = 120.056048813439 + + Numeric. integr. density = 31.999980627297 + + Total iterative time = 3.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009822D+01 + MO Center= 5.3D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985196 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.093537D-01 + MO Center= 5.6D-02, 4.9D-02, 4.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.340790 2 C s 30 0.252481 6 C s + 6 0.221959 1 C s 45 0.184786 10 C s + 11 0.168371 2 C s 10 -0.162141 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.918586D-01 + MO Center= -5.0D-01, -5.4D-01, 7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536192 1 C s 30 -0.354412 6 C s + 1 -0.175771 1 C s 2 0.166371 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770496D-01 + MO Center= 3.5D-01, 3.8D-01, -6.0D-04, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413364 10 C s 30 0.400289 6 C s + 13 -0.194098 2 C py 41 -0.169260 10 C s + 40 0.161722 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.172615D-01 + MO Center= 4.0D-02, 4.2D-01, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477051 2 C s 45 -0.285154 10 C s + 43 -0.203611 10 C py 30 -0.202320 6 C s + 6 -0.186611 1 C s 27 -0.150315 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528973D-01 + MO Center= 4.5D-02, 3.4D-01, 6.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.253535 10 C px 12 0.191254 2 C px + 28 0.185916 6 C py 46 0.163525 10 C px + 49 -0.158749 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.444756D-01 + MO Center= 6.5D-03, 1.1D-01, 8.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.214868 2 C py 27 0.209645 6 C px + 43 -0.202542 10 C py 3 -0.174396 1 C px + 21 0.152459 4 H s 36 0.151549 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.358608D-01 + MO Center= 8.1D-02, -5.4D-01, -6.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.256129 6 C pz 5 0.199276 1 C pz + 33 0.182216 6 C pz 38 -0.177497 9 H s + 39 -0.159075 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.876243D-01 + MO Center= -4.7D-01, -8.0D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306791 1 C pz 9 0.245019 1 C pz + 29 -0.217671 6 C pz 19 -0.209741 3 H s + 20 -0.196966 3 H s 33 -0.174955 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.718078D-01 + MO Center= -5.1D-01, -1.2D-02, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276821 1 C py 8 0.218149 1 C py + 42 0.202112 10 C px 23 -0.171743 5 H s + 21 0.170664 4 H s 24 -0.168189 5 H s + 22 0.157413 4 H s 51 0.154891 12 H s + 52 0.152406 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.614651D-01 + MO Center= 6.4D-01, -3.0D-01, 7.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.265447 6 C py 13 -0.237287 2 C py + 32 0.213631 6 C py 43 0.208779 10 C py + 36 0.184349 8 H s 37 0.184447 8 H s + 35 -0.158911 7 H s 3 0.150161 1 C px + 34 -0.150493 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.302825D-01 + MO Center= 4.3D-02, 2.2D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.291875 2 C px 3 -0.224586 1 C px + 27 -0.220088 6 C px 16 0.205696 2 C px + 7 -0.185041 1 C px 31 -0.173473 6 C px + 42 -0.169460 10 C px 50 0.163648 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.372484D-01 + MO Center= 2.8D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371669 10 C pz 44 0.345348 10 C pz + 18 0.318756 2 C pz 14 0.307410 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.302967D-02 + MO Center= -3.6D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.618114 2 C pz 48 -0.619461 10 C pz + 20 0.405885 3 H s 14 0.371535 2 C pz + 39 0.353781 9 H s 44 -0.326943 10 C pz + 6 -0.160972 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172390D-01 + MO Center= 5.3D-02, -4.3D-01, 8.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244320 1 C s 30 1.181160 6 C s + 24 -0.731691 5 H s 35 -0.660962 7 H s + 39 -0.636910 9 H s 37 -0.620583 8 H s + 22 -0.608122 4 H s 45 0.590749 10 C s + 20 -0.578512 3 H s 52 -0.562121 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.589135D-01 + MO Center= 4.4D-01, -2.3D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.941639 8 H s 35 -0.718378 7 H s + 22 0.704731 4 H s 32 -0.703761 6 C py + 8 -0.690857 1 C py 52 0.691631 12 H s + 24 -0.649125 5 H s 39 -0.575239 9 H s + 45 -0.499800 10 C s 31 -0.486952 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694188D-01 + MO Center= -3.8D-01, 6.8D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.158493 11 H s 46 0.787585 10 C px + 22 0.738756 4 H s 52 -0.710619 12 H s + 7 0.669374 1 C px 35 0.489542 7 H s + 31 0.410476 6 C px 24 -0.390628 5 H s + 16 0.360503 2 C px 37 -0.356894 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.792228D-01 + MO Center= -1.3D-01, 5.2D-02, -2.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.044212 10 C s 52 -0.870574 12 H s + 20 0.806245 3 H s 39 0.746847 9 H s + 22 0.682314 4 H s 6 -0.658716 1 C s + 33 0.620746 6 C pz 35 -0.602346 7 H s + 9 0.593329 1 C pz 24 -0.529347 5 H s + + Vector 22 Occ=0.000000D+00 E= 1.838151D-01 + MO Center= -1.1D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.741242 1 C s 30 -1.587012 6 C s + 39 1.030241 9 H s 24 -0.909872 5 H s + 20 -0.771121 3 H s 22 -0.665937 4 H s + 37 0.665596 8 H s 35 0.529440 7 H s + 33 0.355522 6 C pz 16 0.311355 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.038311D-01 + MO Center= 3.7D-02, 2.0D-01, 9.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.389491 10 C s 50 -0.914451 11 H s + 30 -0.880300 6 C s 9 -0.717853 1 C pz + 52 -0.701723 12 H s 37 0.696939 8 H s + 20 -0.685650 3 H s 35 0.680440 7 H s + 33 -0.625121 6 C pz 24 0.617584 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.085082D-01 + MO Center= -1.6D-01, -9.6D-01, -1.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.120147 3 H s 9 0.957007 1 C pz + 39 -0.936861 9 H s 35 0.904411 7 H s + 33 -0.861115 6 C pz 24 -0.679665 5 H s + 22 -0.574012 4 H s 30 -0.479742 6 C s + 37 0.474351 8 H s 15 0.341636 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.333741D-01 + MO Center= 1.7D-02, 6.6D-02, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.950136 6 C py 22 0.943737 4 H s + 37 -0.927781 8 H s 50 -0.853721 11 H s + 24 -0.807509 5 H s 35 0.794570 7 H s + 8 -0.769253 1 C py 46 -0.655357 10 C px + 52 0.650770 12 H s 15 -0.589462 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.579275D-01 + MO Center= -1.2D-01, -3.3D-01, 1.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.834562 2 C s 6 -1.143294 1 C s + 31 1.102243 6 C px 30 -1.031519 6 C s + 7 -0.942313 1 C px 45 -0.744160 10 C s + 17 -0.682289 2 C py 8 -0.659025 1 C py + 37 -0.446367 8 H s 47 0.402428 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.443068D-01 + MO Center= 1.4D-01, 2.4D-01, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.287975 2 C px 46 -1.454176 10 C px + 30 -1.178175 6 C s 52 1.180888 12 H s + 6 1.043581 1 C s 50 -1.042264 11 H s + 31 0.998740 6 C px 8 0.944652 1 C py + 32 -0.942323 6 C py 7 0.855269 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.180481D-01 + MO Center= 4.1D-02, 1.2D+00, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079368 2 C py 45 -2.947333 10 C s + 47 2.765601 10 C py 15 2.293678 2 C s + 7 0.890229 1 C px 31 -0.802528 6 C px + 37 0.580111 8 H s 6 0.562280 1 C s + 22 0.529508 4 H s 32 -0.392559 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.527023D-01 + MO Center= -1.1D-01, -4.6D-01, 6.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.602914 6 C px 8 0.584521 1 C py + 27 -0.453647 6 C px 43 0.383985 10 C py + 7 -0.369879 1 C px 21 -0.370188 4 H s + 3 0.360207 1 C px 4 -0.351654 1 C py + 36 -0.335362 8 H s 23 0.292310 5 H s + + + center of mass + -------------- + x = -0.02543756 y = 0.07018416 z = 0.10918402 + + moments of inertia (a.u.) + ------------------ + 198.728772295809 -8.509257704110 17.112985465184 + -8.509257704110 211.571041874578 3.414273208505 + 17.112985465184 3.414273208505 383.285360547148 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.037075 0.427767 0.427767 -0.892610 + 1 0 1 0 -0.204162 -0.528932 -0.528932 0.853702 + 1 0 0 1 -0.133357 -1.487723 -1.487723 2.842089 + + 2 2 0 0 -18.874860 -74.325766 -74.325766 129.776672 + 2 1 1 0 0.154661 -2.684749 -2.684749 5.524159 + 2 1 0 1 -0.073421 5.414459 5.414459 -10.902340 + 2 0 2 0 -19.406674 -69.265775 -69.265775 119.124876 + 2 0 1 1 -0.395858 1.062532 1.062532 -2.520921 + 2 0 0 2 -20.851443 -16.809338 -16.809338 12.767233 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.449688 -1.273539 0.313072 0.001240 -0.002558 -0.002257 + 2 C -0.039527 0.280161 0.326083 0.001265 -0.001443 0.001189 + 3 H -2.796747 -2.063628 -1.588172 -0.002324 -0.002916 -0.002119 + 4 H -4.061656 -0.099249 0.823597 0.004319 0.000558 -0.001381 + 5 H -2.316580 -2.897934 1.596133 0.000686 -0.002835 -0.002117 + 6 C 2.300857 -1.264088 -0.120893 0.000731 -0.000179 0.003994 + 7 H 2.368970 -3.013369 0.989988 0.001397 0.000118 0.006202 + 8 H 4.058558 -0.210602 0.154517 0.001789 -0.001079 0.000075 + 9 H 1.994672 -1.560340 -2.144252 -0.017241 0.019784 0.004510 + 10 C 0.099915 2.773894 0.028821 0.002351 -0.002031 -0.004795 + 11 H -1.552947 3.973830 0.039148 0.001436 -0.003284 0.000505 + 12 H 1.943774 3.626422 -0.311369 0.004352 -0.004134 -0.003806 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.15 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36117771831260 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 901.0 + Time prior to 1st pass: 901.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214346 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1143069 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3232280142 -2.77D+02 1.28D-04 2.86D-05 902.0 + d= 0,ls=0.0,diis 2 -156.3232337490 -5.73D-06 4.80D-05 2.11D-06 902.4 + d= 0,ls=0.0,diis 3 -156.3232336812 6.79D-08 2.56D-05 2.86D-06 903.1 + d= 0,ls=0.0,diis 4 -156.3232340465 -3.65D-07 5.03D-06 1.08D-07 903.8 + d= 0,ls=0.0,diis 5 -156.3232340597 -1.32D-08 1.37D-06 4.40D-09 904.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3232340604 -6.50D-10 2.74D-07 1.32D-10 904.8 + d= 0,ls=0.0,diis 7 -156.3232340604 -1.89D-11 1.29D-07 1.32D-11 905.4 + + + Total DFT energy = -156.323234060369 + One electron energy = -446.992696182475 + Coulomb energy = 194.746852764454 + Exchange-Corr. energy = -24.588700616793 + Nuclear repulsion energy = 120.511309974444 + + Numeric. integr. density = 32.000020929746 + + Total iterative time = 4.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009349D+01 + MO Center= 4.6D-02, 1.5D+00, -2.4D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985404 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.213096D-01 + MO Center= 1.1D-01, 5.0D-02, 2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.369814 2 C s 30 0.255022 6 C s + 6 0.193146 1 C s 10 -0.163762 2 C s + 11 0.162883 2 C s 45 0.161211 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.957837D-01 + MO Center= -6.5D-01, -5.0D-01, 1.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558612 1 C s 30 -0.302273 6 C s + 1 -0.182655 1 C s 2 0.172660 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.734132D-01 + MO Center= 3.6D-01, 4.7D-01, 1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.423088 10 C s 30 0.400689 6 C s + 13 -0.197309 2 C py 41 -0.170549 10 C s + 40 0.164002 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.180264D-01 + MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477761 2 C s 45 -0.284849 10 C s + 30 -0.245974 6 C s 43 -0.185541 10 C py + 6 -0.182263 1 C s 27 -0.165145 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.651259D-01 + MO Center= 2.2D-01, -1.9D-01, 8.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.178586 10 C px 29 -0.168431 6 C pz + 28 0.163556 6 C py 12 0.155016 2 C px + 34 -0.155338 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.457420D-01 + MO Center= -1.5D-02, 2.1D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.220798 10 C py 13 0.219580 2 C py + 27 0.189987 6 C px 3 -0.184569 1 C px + 45 -0.158023 10 C s 17 0.156802 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.325222D-01 + MO Center= -2.4D-01, 2.4D-02, 2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.205506 10 C px 5 0.182949 1 C pz + 29 0.166449 6 C pz 23 0.152732 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.927999D-01 + MO Center= -6.9D-01, -5.2D-01, -9.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290945 1 C pz 9 0.232375 1 C pz + 19 -0.208181 3 H s 20 -0.196393 3 H s + 29 -0.159567 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.734866D-01 + MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.260729 1 C py 42 0.224495 10 C px + 8 0.205057 1 C py 23 -0.183113 5 H s + 24 -0.178661 5 H s 51 0.167025 12 H s + 46 0.162710 10 C px 52 0.161790 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.563483D-01 + MO Center= 4.5D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.211913 1 C px 28 0.211315 6 C py + 13 -0.201496 2 C py 37 0.198639 8 H s + 36 0.186870 8 H s 32 0.169044 6 C py + 43 0.163015 10 C py 7 0.160914 1 C px + 27 0.158742 6 C px 35 -0.150592 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.240398D-01 + MO Center= 1.9D-01, 6.3D-02, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.270106 2 C px 16 0.204053 2 C px + 27 -0.187875 6 C px 28 0.176919 6 C py + 3 -0.173909 1 C px 29 0.163187 6 C pz + 50 0.152811 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.239908D-01 + MO Center= 1.2D-01, 6.6D-01, -8.6D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.376873 10 C pz 44 0.343575 10 C pz + 18 0.315083 2 C pz 14 0.281999 2 C pz + 33 -0.177827 6 C pz 29 -0.172599 6 C pz + 39 0.151921 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.988653D-02 + MO Center= -7.9D-02, 5.4D-01, 1.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.658231 2 C pz 48 -0.593043 10 C pz + 20 0.449220 3 H s 39 0.388751 9 H s + 14 0.375427 2 C pz 44 -0.306914 10 C pz + 6 -0.211702 1 C s 9 0.161343 1 C pz + 37 -0.159076 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.069793D-01 + MO Center= 3.4D-01, -6.0D-01, -1.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.188012 6 C s 6 0.988292 1 C s + 39 -0.883879 9 H s 35 -0.704953 7 H s + 24 -0.687996 5 H s 20 -0.473727 3 H s + 45 0.449321 10 C s 52 -0.441968 12 H s + 15 0.425506 2 C s 37 -0.420469 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.494409D-01 + MO Center= 2.6D-01, 1.5D-01, 8.6D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.951860 4 H s 37 0.870494 8 H s + 6 -0.835177 1 C s 39 -0.756496 9 H s + 52 0.664533 12 H s 45 -0.590840 10 C s + 33 -0.491166 6 C pz 31 -0.480089 6 C px + 32 -0.465603 6 C py 47 -0.448804 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.656409D-01 + MO Center= 3.1D-01, 8.4D-02, 3.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.970241 11 H s 35 0.924794 7 H s + 39 -0.684452 9 H s 33 -0.655839 6 C pz + 37 -0.650947 8 H s 46 0.606418 10 C px + 32 0.571909 6 C py 52 -0.480829 12 H s + 7 0.410089 1 C px 24 0.350930 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.711913D-01 + MO Center= -4.0D-01, -9.0D-02, 9.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.995668 5 H s 52 0.910125 12 H s + 22 -0.851462 4 H s 30 0.675571 6 C s + 39 -0.655463 9 H s 7 -0.648362 1 C px + 46 -0.538302 10 C px 8 0.532955 1 C py + 45 -0.503071 10 C s 9 -0.419964 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.792163D-01 + MO Center= -5.8D-01, -5.8D-01, -7.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.845921 1 C s 20 -1.108738 3 H s + 24 -0.951968 5 H s 30 -0.942354 6 C s + 45 -0.653071 10 C s 37 0.534341 8 H s + 52 0.514024 12 H s 35 0.507892 7 H s + 22 -0.468009 4 H s 50 0.462811 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.003446D-01 + MO Center= 9.1D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.452591 6 C s 45 -1.263251 10 C s + 37 -1.083611 8 H s 35 -0.909663 7 H s + 50 0.908810 11 H s 52 0.723323 12 H s + 33 0.664882 6 C pz 15 -0.452174 2 C s + 17 0.399158 2 C py 39 0.390586 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092813D-01 + MO Center= -1.1D+00, -4.6D-01, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322025 3 H s 9 1.177456 1 C pz + 22 -0.929782 4 H s 45 -0.813013 10 C s + 24 -0.648242 5 H s 39 -0.515912 9 H s + 50 0.479715 11 H s 15 0.466996 2 C s + 18 -0.408098 2 C pz 35 0.382404 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.351266D-01 + MO Center= -7.4D-02, 4.8D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.982454 11 H s 32 0.964962 6 C py + 35 0.923277 7 H s 24 -0.879676 5 H s + 22 0.832627 4 H s 8 -0.743437 1 C py + 37 -0.724552 8 H s 46 -0.694028 10 C px + 52 0.609949 12 H s 30 0.562150 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.569314D-01 + MO Center= -2.1D-01, -3.4D-01, 8.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.788194 2 C s 6 -1.192225 1 C s + 31 1.104314 6 C px 7 -0.930088 1 C px + 30 -0.919861 6 C s 8 -0.718626 1 C py + 45 -0.695267 10 C s 17 -0.679644 2 C py + 37 -0.514695 8 H s 47 0.415884 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.383333D-01 + MO Center= 1.9D-01, 3.0D-01, 4.3D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.220023 2 C px 46 -1.442431 10 C px + 30 -1.247432 6 C s 52 1.193279 12 H s + 31 1.055912 6 C px 50 -1.033477 11 H s + 6 0.997915 1 C s 8 0.909816 1 C py + 32 -0.900704 6 C py 7 0.787696 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.049016D-01 + MO Center= 4.2D-02, 1.1D+00, 1.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.989327 2 C py 45 -2.924834 10 C s + 47 2.649936 10 C py 15 2.285949 2 C s + 7 0.848735 1 C px 31 -0.737789 6 C px + 6 0.556941 1 C s 37 0.553729 8 H s + 48 -0.526839 10 C pz 22 0.434981 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.491717D-01 + MO Center= -6.0D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.694537 6 C px 8 0.581629 1 C py + 27 -0.445781 6 C px 7 -0.428691 1 C px + 3 0.420499 1 C px 21 -0.350790 4 H s + 43 0.343690 10 C py 36 -0.333933 8 H s + 15 0.330986 2 C s 4 -0.306836 1 C py + + + center of mass + -------------- + x = -0.03426175 y = 0.09626428 z = 0.12610653 + + moments of inertia (a.u.) + ------------------ + 196.226938342122 -11.431497027504 14.007016446099 + -11.431497027504 210.038156009875 8.585805781414 + 14.007016446099 8.585805781414 379.444283054317 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.080406 0.618150 0.618150 -1.316706 + 1 0 1 0 -0.210208 -1.070121 -1.070121 1.930034 + 1 0 0 1 -0.100754 -1.745679 -1.745679 3.390604 + + 2 2 0 0 -18.974162 -73.691617 -73.691617 128.409071 + 2 1 1 0 0.332473 -3.741368 -3.741368 7.815209 + 2 1 0 1 0.179269 4.453060 4.453060 -8.726850 + 2 0 2 0 -19.717398 -68.513768 -68.513768 117.310139 + 2 0 1 1 -0.684103 2.566789 2.566789 -5.817681 + 2 0 0 2 -20.978835 -16.811219 -16.811219 12.643603 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.443457 -1.285513 0.314387 0.002279 -0.004516 -0.005186 + 2 C -0.049532 0.300703 0.397761 0.007758 -0.009979 -0.013746 + 3 H -2.897919 -1.934479 -1.621159 -0.004825 -0.004291 -0.003293 + 4 H -4.003334 -0.130301 0.985275 0.007784 0.001532 -0.001654 + 5 H -2.264478 -2.997012 1.472048 0.000885 -0.003354 -0.002358 + 6 C 2.306796 -1.213921 -0.053944 0.006872 -0.008837 0.013463 + 7 H 2.352084 -3.061877 0.934894 0.004020 -0.004888 0.021880 + 8 H 4.074425 -0.200510 0.301892 0.003859 -0.001930 0.000361 + 9 H 1.642139 -0.815834 -2.055649 -0.043756 0.050989 0.005520 + 10 C 0.086448 2.778550 -0.044615 0.004659 -0.003857 -0.016969 + 11 H -1.563381 3.959694 0.029833 0.004479 -0.006811 0.004955 + 12 H 1.942233 3.631440 -0.338062 0.005986 -0.004059 -0.002973 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32323406036937 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 906.4 + Time prior to 1st pass: 906.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 143016 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.945D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 915138 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2318164217 -2.77D+02 1.43D-04 2.10D-05 907.2 + d= 0,ls=0.0,diis 2 -156.2318213958 -4.97D-06 3.63D-05 1.05D-06 907.5 + d= 0,ls=0.0,diis 3 -156.2318213537 4.21D-08 1.96D-05 1.63D-06 907.8 + d= 0,ls=0.0,diis 4 -156.2318215563 -2.03D-07 5.75D-06 5.63D-08 908.2 + d= 0,ls=0.0,diis 5 -156.2318215623 -5.97D-09 2.46D-06 1.35D-08 908.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2318215643 -1.99D-09 5.14D-07 6.11D-10 908.8 + d= 0,ls=0.0,diis 7 -156.2318215644 -8.98D-11 1.79D-07 2.20D-11 909.1 + + + Total DFT energy = -156.231821564403 + One electron energy = -446.332357115975 + Coulomb energy = 194.320532455226 + Exchange-Corr. energy = -24.529903006595 + Nuclear repulsion energy = 120.309906102941 + + Numeric. integr. density = 31.999984519374 + + Total iterative time = 2.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009033D+01 + MO Center= 4.7D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985554 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.429844D-01 + MO Center= 1.2D-01, 5.7D-02, -3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.450021 2 C s 30 0.187704 6 C s + 10 -0.173430 2 C s 6 0.167598 1 C s + 11 0.163740 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.035906D-01 + MO Center= -8.0D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574654 1 C s 30 -0.203389 6 C s + 1 -0.188569 1 C s 2 0.178704 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661582D-01 + MO Center= 4.3D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412959 10 C s 30 0.404270 6 C s + 13 -0.200818 2 C py 41 -0.161807 10 C s + 40 0.157990 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.306727D-01 + MO Center= 4.7D-01, 1.2D-01, 8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460857 2 C s 30 -0.326832 6 C s + 45 -0.301857 10 C s 6 -0.164138 1 C s + 27 -0.160142 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.762073D-01 + MO Center= -1.3D-01, -1.5D-01, 3.2D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.178382 2 C px 42 0.170713 10 C px + 15 -0.166085 2 C s 28 0.154207 6 C py + 3 -0.152199 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.494663D-01 + MO Center= -5.5D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207240 2 C py 43 -0.200010 10 C py + 27 0.193057 6 C px 45 -0.184794 10 C s + 4 0.181307 1 C py 17 0.166521 2 C py + 3 -0.156620 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.318599D-01 + MO Center= -6.2D-01, -2.2D-01, 4.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280484 1 C pz 9 0.220887 1 C pz + 19 -0.155514 3 H s 42 0.152013 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.840882D-01 + MO Center= -5.5D-01, 2.8D-04, 6.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233800 10 C py 13 0.225564 2 C py + 4 -0.204346 1 C py 21 -0.175943 4 H s + 22 -0.171635 4 H s 8 -0.161744 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.760537D-01 + MO Center= 9.7D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245815 10 C px 4 0.182494 1 C py + 28 -0.180029 6 C py 46 0.179375 10 C px + 51 0.151362 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.597828D-01 + MO Center= 1.9D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.213608 1 C px 7 0.167518 1 C px + 37 0.167096 8 H s 28 0.161427 6 C py + 13 -0.157130 2 C py 12 -0.153174 2 C px + 36 0.152994 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.393070D-01 + MO Center= 1.1D-01, -4.8D-02, -3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.237305 2 C px 39 -0.191945 9 H s + 27 -0.177168 6 C px 16 0.175849 2 C px + 14 0.173053 2 C pz 28 0.154979 6 C py + 18 0.150359 2 C pz + + Vector 16 Occ=2.000000D+00 E=-1.759003D-01 + MO Center= 5.2D-01, 4.3D-01, -1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.429190 10 C pz 33 0.391663 6 C pz + 44 -0.340581 10 C pz 29 0.292760 6 C pz + 18 -0.193281 2 C pz 30 -0.175593 6 C s + 39 -0.172575 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.239964D-02 + MO Center= 1.9D-01, 3.8D-01, -6.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.636858 2 C pz 48 -0.549979 10 C pz + 30 0.402881 6 C s 14 0.350305 2 C pz + 33 -0.346690 6 C pz 20 0.316707 3 H s + 44 -0.298241 10 C pz 45 0.283066 10 C s + 29 -0.200384 6 C pz 35 -0.182402 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.448937D-02 + MO Center= 4.9D-01, -2.5D-01, -7.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.229995 9 H s 30 -0.559811 6 C s + 18 0.443659 2 C pz 20 0.409467 3 H s + 33 0.407889 6 C pz 6 -0.320192 1 C s + 15 -0.297193 2 C s 38 0.239529 9 H s + 35 0.226415 7 H s 29 0.202348 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.287049D-01 + MO Center= -3.4D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.386188 1 C s 22 -0.857035 4 H s + 24 -0.851695 5 H s 37 -0.650581 8 H s + 52 -0.652268 12 H s 45 0.596829 10 C s + 30 0.541381 6 C s 47 0.503446 10 C py + 50 -0.488139 11 H s 35 -0.478435 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.610385D-01 + MO Center= 1.8D-01, -7.0D-01, 3.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.099108 7 H s 32 0.826728 6 C py + 37 -0.794223 8 H s 8 0.763965 1 C py + 24 0.756720 5 H s 22 -0.684674 4 H s + 6 0.575859 1 C s 15 -0.420107 2 C s + 33 -0.364768 6 C pz 50 0.328966 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.646010D-01 + MO Center= -7.4D-01, 2.0D-01, 2.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.931257 4 H s 24 -0.890036 5 H s + 50 0.887595 11 H s 7 0.797477 1 C px + 52 -0.752170 12 H s 46 0.701766 10 C px + 8 -0.507173 1 C py 6 0.475586 1 C s + 30 -0.388712 6 C s 16 0.357938 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.766570D-01 + MO Center= -2.6D-01, -2.2D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.634754 1 C s 20 -1.156207 3 H s + 52 0.788241 12 H s 30 -0.776807 6 C s + 37 0.740402 8 H s 45 -0.714814 10 C s + 24 -0.648555 5 H s 22 -0.533081 4 H s + 35 0.425255 7 H s 31 -0.406661 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.987628D-01 + MO Center= 7.1D-01, -1.2D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.716905 6 C s 37 -1.006488 8 H s + 45 -0.992968 10 C s 35 -0.960732 7 H s + 50 0.701241 11 H s 52 0.653517 12 H s + 15 -0.648741 2 C s 20 -0.608855 3 H s + 9 -0.526880 1 C pz 22 0.393983 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.059935D-01 + MO Center= -9.1D-01, 1.6D-01, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.382274 10 C s 20 -1.180419 3 H s + 9 -1.080923 1 C pz 50 -0.861922 11 H s + 22 0.772791 4 H s 24 0.664075 5 H s + 52 -0.661911 12 H s 15 -0.466098 2 C s + 18 0.437602 2 C pz 39 0.384646 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.405772D-01 + MO Center= -3.1D-01, 3.8D-02, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.476951 2 C s 7 -0.977383 1 C px + 6 -0.945485 1 C s 50 0.922156 11 H s + 30 -0.797633 6 C s 45 -0.756701 10 C s + 31 0.739080 6 C px 46 0.685733 10 C px + 24 0.570012 5 H s 32 -0.522614 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.439274D-01 + MO Center= 2.1D-01, -1.0D-01, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.310922 2 C s 35 1.004920 7 H s + 37 -1.000717 8 H s 8 -0.924682 1 C py + 32 0.802919 6 C py 22 0.779307 4 H s + 6 -0.729460 1 C s 52 0.682069 12 H s + 50 -0.663525 11 H s 31 0.609362 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.439250D-01 + MO Center= 3.1D-01, 1.7D-01, 7.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.309970 2 C px 30 -1.354248 6 C s + 46 -1.336839 10 C px 32 -1.199076 6 C py + 15 1.087364 2 C s 31 1.045158 6 C px + 52 1.017749 12 H s 50 -0.998580 11 H s + 6 0.942195 1 C s 7 0.853261 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.947999D-01 + MO Center= 1.4D-01, 9.2D-01, -2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.826254 2 C py 45 -2.431600 10 C s + 47 2.346386 10 C py 15 1.563741 2 C s + 31 -1.151026 6 C px 37 0.741917 8 H s + 7 0.704877 1 C px 30 0.676700 6 C s + 52 -0.492025 12 H s 48 -0.486575 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.446328D-01 + MO Center= -1.6D-01, -4.2D-01, 2.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.509310 1 C px 8 -0.476310 1 C py + 31 -0.449342 6 C px 3 -0.442122 1 C px + 47 0.441972 10 C py 43 -0.406682 10 C py + 27 0.387162 6 C px 21 0.365970 4 H s + 32 -0.347131 6 C py 39 0.319788 9 H s + + + center of mass + -------------- + x = -0.01441259 y = 0.07192439 z = 0.10844844 + + moments of inertia (a.u.) + ------------------ + 196.058323774030 -10.533982424648 7.384302479596 + -10.533982424648 212.398706381809 18.882339546556 + 7.384302479596 18.882339546556 381.386248630753 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.257085 0.370280 0.370280 -0.997645 + 1 0 1 0 -0.238498 -0.900791 -0.900791 1.563084 + 1 0 0 1 -0.055397 -1.523627 -1.523627 2.991857 + + 2 2 0 0 -19.268365 -74.162365 -74.162365 129.056365 + 2 1 1 0 0.740851 -3.587805 -3.587805 7.916461 + 2 1 0 1 0.174314 2.422262 2.422262 -4.670210 + 2 0 2 0 -20.398691 -68.572923 -68.572923 116.747154 + 2 0 1 1 -0.701376 5.657499 5.657499 -12.016374 + 2 0 0 2 -21.131785 -16.906681 -16.906681 12.681577 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.440214 -1.297207 0.305850 0.001688 -0.003753 -0.003189 + 2 C 0.018254 0.218627 0.291952 0.012881 -0.021444 -0.004938 + 3 H -2.982105 -1.910812 -1.607418 -0.003429 -0.002049 -0.002628 + 4 H -3.942727 -0.096477 1.038451 0.004191 0.000778 -0.001671 + 5 H -2.269669 -3.000769 1.468984 -0.000290 -0.002306 -0.001761 + 6 C 2.365493 -1.267036 0.124767 0.003387 -0.005654 0.026429 + 7 H 2.394191 -3.132566 1.049015 0.003916 -0.003932 0.020141 + 8 H 4.113173 -0.200708 0.292339 0.001523 -0.000536 -0.002005 + 9 H 1.124178 -0.124406 -2.035228 -0.042178 0.057204 -0.011240 + 10 C 0.089633 2.758337 -0.207768 0.006988 -0.007905 -0.026904 + 11 H -1.568173 3.892728 0.025120 0.007052 -0.006511 0.007628 + 12 H 1.934485 3.659765 -0.328209 0.004270 -0.003891 0.000138 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23182156440268 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 909.9 + Time prior to 1st pass: 909.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 171474 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 914388 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2297087319 -2.77D+02 1.48D-04 2.18D-05 910.4 + d= 0,ls=0.0,diis 2 -156.2297138886 -5.16D-06 4.07D-05 1.16D-06 910.7 + d= 0,ls=0.0,diis 3 -156.2297137760 1.13D-07 2.54D-05 2.23D-06 911.0 + d= 0,ls=0.0,diis 4 -156.2297140537 -2.78D-07 7.76D-06 1.41D-07 911.3 + d= 0,ls=0.0,diis 5 -156.2297140728 -1.91D-08 2.24D-06 9.54D-09 911.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2297140742 -1.42D-09 4.82D-07 5.10D-10 911.9 + d= 0,ls=0.0,diis 7 -156.2297140743 -7.55D-11 1.80D-07 2.12D-11 912.3 + + + Total DFT energy = -156.229714074270 + One electron energy = -446.288060472829 + Coulomb energy = 194.296224189540 + Exchange-Corr. energy = -24.529262256037 + Nuclear repulsion energy = 120.291384465055 + + Numeric. integr. density = 31.999978915124 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009059D+01 + MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.435224D-01 + MO Center= 1.1D-01, 8.4D-02, -4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452514 2 C s 45 0.184890 10 C s + 10 -0.173743 2 C s 6 0.167456 1 C s + 11 0.163898 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.038173D-01 + MO Center= -8.4D-01, -4.1D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574784 1 C s 45 -0.200206 10 C s + 1 -0.188680 1 C s 2 0.178842 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.659399D-01 + MO Center= 5.5D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412130 6 C s 45 -0.404129 10 C s + 13 -0.176286 2 C py 26 0.161356 6 C s + 25 -0.157625 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.310942D-01 + MO Center= 3.3D-01, 3.7D-01, 4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460163 2 C s 45 -0.328402 10 C s + 30 -0.303323 6 C s 43 -0.184373 10 C py + 6 -0.163277 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.764301D-01 + MO Center= -2.1D-01, -2.2D-02, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.187034 1 C px 15 0.167568 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.495769D-01 + MO Center= 4.8D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.222021 1 C py 27 0.199783 6 C px + 30 0.184494 6 C s 42 -0.163827 10 C px + 8 0.157860 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.321050D-01 + MO Center= -5.3D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260937 1 C pz 9 0.206466 1 C pz + 28 0.176982 6 C py 19 -0.156015 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.836755D-01 + MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.189239 1 C pz 27 0.180548 6 C px + 23 0.177745 5 H s 24 0.173541 5 H s + 28 -0.167037 6 C py 12 -0.164637 2 C px + 43 -0.160872 10 C py 9 0.154029 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.761330D-01 + MO Center= 1.6D-01, 8.4D-02, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.230569 10 C px 28 0.213737 6 C py + 4 -0.189334 1 C py 46 -0.173752 10 C px + 32 0.158733 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.601737D-01 + MO Center= -4.6D-02, 2.5D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.224025 2 C px 3 0.220937 1 C px + 42 0.201594 10 C px 7 0.176439 1 C px + 27 0.172863 6 C px 52 0.163116 12 H s + 46 0.159710 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.402420D-01 + MO Center= 1.0D-02, 1.1D-01, -6.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254470 2 C py 43 -0.197288 10 C py + 39 -0.191603 9 H s 17 0.188928 2 C py + 44 0.173768 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.741750D-01 + MO Center= 6.5D-01, 2.3D-01, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.424351 6 C pz 48 -0.399643 10 C pz + 29 0.329455 6 C pz 44 -0.309877 10 C pz + 18 0.209265 2 C pz 45 0.174243 10 C s + 39 0.168204 9 H s 14 0.152172 2 C pz + + Vector 17 Occ=0.000000D+00 E= 2.127422D-02 + MO Center= 4.4D-01, 6.1D-02, -4.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.571537 2 C pz 33 -0.539805 6 C pz + 45 0.458562 10 C s 48 -0.397047 10 C pz + 14 0.320770 2 C pz 30 0.301127 6 C s + 29 -0.295792 6 C pz 20 0.267911 3 H s + 44 -0.227323 10 C pz 50 -0.200686 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.334394D-02 + MO Center= 1.2D-01, 2.9D-01, -7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.223253 9 H s 18 0.528301 2 C pz + 45 -0.489999 10 C s 20 0.444578 3 H s + 48 0.344953 10 C pz 6 -0.319352 1 C s + 15 -0.312819 2 C s 14 0.240191 2 C pz + 38 0.231407 9 H s 50 0.193100 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.284808D-01 + MO Center= -3.5D-01, -1.4D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.387132 1 C s 24 -0.860896 5 H s + 22 -0.852861 4 H s 37 -0.648530 8 H s + 52 -0.646098 12 H s 30 0.594459 6 C s + 45 0.547484 10 C s 47 0.531792 10 C py + 35 -0.487816 7 H s 50 -0.485793 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.612900D-01 + MO Center= -5.6D-01, 5.7D-01, 1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.089670 11 H s 46 0.862428 10 C px + 52 -0.795372 12 H s 22 0.766163 4 H s + 7 0.700437 1 C px 24 -0.695123 5 H s + 6 0.580402 1 C s 8 -0.429165 1 C py + 15 -0.427808 2 C s 37 -0.327349 8 H s + + Vector 21 Occ=0.000000D+00 E= 1.644222D-01 + MO Center= -2.7D-01, -6.3D-01, 4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.921395 1 C py 24 0.916720 5 H s + 22 -0.898202 4 H s 35 0.895371 7 H s + 37 -0.739591 8 H s 32 0.673178 6 C py + 6 0.513227 1 C s 45 -0.388930 10 C s + 15 -0.342433 2 C s 50 0.297844 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.766218D-01 + MO Center= -2.9D-01, -1.4D-01, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.628356 1 C s 20 -1.156152 3 H s + 37 0.802062 8 H s 45 -0.767031 10 C s + 52 0.741065 12 H s 30 -0.718466 6 C s + 22 -0.629063 4 H s 24 -0.547627 5 H s + 31 -0.450125 6 C px 50 0.419717 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.990887D-01 + MO Center= 2.6D-01, 7.2D-01, 2.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.726143 10 C s 52 -1.008127 12 H s + 30 -0.999697 6 C s 50 -0.967441 11 H s + 35 0.699894 7 H s 37 0.660936 8 H s + 15 -0.635826 2 C s 20 -0.600476 3 H s + 9 -0.554456 1 C pz 17 -0.399955 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.057838D-01 + MO Center= -3.4D-01, -8.6D-01, 2.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.382947 6 C s 20 -1.183157 3 H s + 9 -1.089320 1 C pz 35 -0.860085 7 H s + 24 0.775354 5 H s 22 0.661474 4 H s + 37 -0.658150 8 H s 15 -0.480625 2 C s + 18 0.393528 2 C pz 39 0.392561 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.401215D-01 + MO Center= -1.8D-01, -2.3D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.530948 2 C s 6 -0.977603 1 C s + 35 0.892481 7 H s 47 0.862546 10 C py + 8 -0.797716 1 C py 45 -0.798895 10 C s + 30 -0.769421 6 C s 7 -0.647727 1 C px + 31 0.617793 6 C px 22 0.542080 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.443324D-01 + MO Center= 1.7D-02, 3.2D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.197883 2 C s 46 1.035254 10 C px + 50 1.026871 11 H s 52 -1.008966 12 H s + 7 -0.855660 1 C px 24 0.775898 5 H s + 35 -0.704156 7 H s 37 0.702156 8 H s + 6 -0.673899 1 C s 32 -0.662741 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.442569D-01 + MO Center= 2.9D-01, 2.2D-01, 6.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.727666 2 C py 16 1.538146 2 C px + 47 1.484577 10 C py 32 -1.432785 6 C py + 45 -1.354639 10 C s 7 1.136528 1 C px + 15 1.114686 2 C s 37 1.008141 8 H s + 35 -0.995360 7 H s 6 0.938811 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.945315D-01 + MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.399385 6 C s 16 2.240524 2 C px + 31 2.188349 6 C px 17 -1.763286 2 C py + 15 1.514788 2 C s 32 -0.983138 6 C py + 47 -0.857713 10 C py 8 0.825829 1 C py + 46 -0.805126 10 C px 52 0.749017 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.447165D-01 + MO Center= -4.4D-01, 8.2D-02, -5.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.623363 1 C py 46 -0.535627 10 C px + 4 -0.483350 1 C py 42 0.403023 10 C px + 31 0.396770 6 C px 23 0.368432 5 H s + 27 -0.362577 6 C px 9 -0.353721 1 C pz + 39 0.319934 9 H s 49 -0.280243 11 H s + + + center of mass + -------------- + x = 0.02138611 y = 0.00993536 z = 0.11755810 + + moments of inertia (a.u.) + ------------------ + 196.429987397061 -11.869069521341 -1.199408277726 + -11.869069521341 216.752804944459 33.576497768744 + -1.199408277726 33.576497768744 377.158862273057 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.332983 -0.089546 -0.089546 -0.153891 + 1 0 1 0 -0.118493 -0.111814 -0.111814 0.105136 + 1 0 0 1 -0.078005 -1.643577 -1.643577 3.209149 + + 2 2 0 0 -19.312582 -74.013619 -74.013619 128.714657 + 2 1 1 0 0.684516 -4.088521 -4.088521 8.861558 + 2 1 0 1 -0.431659 -0.308877 -0.308877 0.186096 + 2 0 2 0 -20.071887 -67.332813 -67.332813 114.593739 + 2 0 1 1 0.315613 10.359325 10.359325 -20.403037 + 2 0 0 2 -21.438648 -18.335537 -18.335537 15.232426 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.427638 -1.319093 0.308685 -0.001866 0.002454 -0.003935 + 2 C 0.137888 0.009425 0.317032 -0.010771 0.019939 -0.009937 + 3 H -2.989638 -1.898040 -1.608933 -0.003034 -0.002353 -0.002486 + 4 H -3.919452 -0.082944 1.036329 -0.001859 0.000385 -0.002178 + 5 H -2.293265 -3.012591 1.471044 0.002858 0.002609 -0.001937 + 6 C 2.380564 -1.291189 0.404546 0.000148 0.003702 -0.028198 + 7 H 2.440398 -3.187085 1.108448 -0.002452 0.010442 0.005210 + 8 H 4.119913 -0.203559 0.258871 -0.001169 0.005477 -0.001316 + 9 H 0.735523 0.556999 -2.135781 0.026853 -0.063168 0.006764 + 10 C 0.136641 2.676623 -0.466459 -0.005999 0.010839 0.022792 + 11 H -1.541122 3.814835 -0.009938 -0.003246 0.008881 0.017468 + 12 H 1.929016 3.662920 -0.293713 0.000537 0.000793 -0.002247 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.22971407426996 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 912.9 + Time prior to 1st pass: 912.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3215367312 -2.77D+02 1.17D-04 2.39D-05 913.6 + d= 0,ls=0.0,diis 2 -156.3215416562 -4.93D-06 4.21D-05 1.56D-06 913.9 + d= 0,ls=0.0,diis 3 -156.3215415966 5.97D-08 2.26D-05 2.23D-06 914.2 + d= 0,ls=0.0,diis 4 -156.3215418824 -2.86D-07 4.41D-06 7.92D-08 914.5 + d= 0,ls=0.0,diis 5 -156.3215418920 -9.67D-09 1.23D-06 3.64D-09 914.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3215418926 -5.32D-10 2.37D-07 8.71D-11 915.1 + d= 0,ls=0.0,diis 7 -156.3215418926 -1.48D-11 8.17D-08 5.76D-12 915.4 + + + Total DFT energy = -156.321541892584 + One electron energy = -446.955641306248 + Coulomb energy = 194.725615671500 + Exchange-Corr. energy = -24.586830833520 + Nuclear repulsion energy = 120.495314575684 + + Numeric. integr. density = 32.000020958714 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009344D+01 + MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985409 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.217446D-01 + MO Center= 8.8D-02, 9.0D-02, 1.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.371322 2 C s 45 0.254664 10 C s + 6 0.192141 1 C s 10 -0.163885 2 C s + 11 0.162772 2 C s 30 0.160320 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.959149D-01 + MO Center= -7.9D-01, -2.7D-01, 6.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559360 1 C s 45 -0.300186 10 C s + 1 -0.182907 1 C s 2 0.172908 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.733191D-01 + MO Center= 5.7D-01, 9.4D-02, 7.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423300 6 C s 45 -0.400254 10 C s + 26 0.170641 6 C s 25 -0.164097 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.182984D-01 + MO Center= 3.3D-01, 8.8D-02, 9.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476929 2 C s 30 -0.284678 6 C s + 45 -0.248467 10 C s 6 -0.181450 1 C s + 43 -0.180797 10 C py 27 -0.169258 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.655335D-01 + MO Center= -5.7D-02, 2.9D-01, -6.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.180293 10 C py 49 0.154728 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.458716D-01 + MO Center= 1.5D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207395 1 C py 42 -0.193204 10 C px + 12 -0.189826 2 C px 27 0.180437 6 C px + 30 0.158808 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.321850D-01 + MO Center= -1.3D-01, -2.0D-01, 5.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.210333 6 C py 44 0.169098 10 C pz + 21 0.153846 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.927397D-01 + MO Center= -7.8D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310428 1 C pz 9 0.247469 1 C pz + 19 -0.207555 3 H s 20 -0.195875 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735547D-01 + MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206658 1 C py 27 -0.193970 6 C px + 3 -0.184894 1 C px 21 0.181737 4 H s + 22 0.177156 4 H s 36 -0.167076 8 H s + 8 0.165479 1 C py 37 -0.161739 8 H s + 42 0.160430 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.563982D-01 + MO Center= -8.4D-02, 5.9D-01, -1.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.251263 10 C px 12 0.242462 2 C px + 3 -0.202783 1 C px 46 -0.202824 10 C px + 52 -0.198047 12 H s 51 -0.186013 12 H s + 27 -0.161247 6 C px 7 -0.159537 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.240254D-01 + MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.298359 2 C py 44 0.222335 10 C pz + 17 0.218399 2 C py 43 -0.206691 10 C py + 48 0.183296 10 C pz 47 -0.156045 10 C py + 4 -0.154563 1 C py 35 0.151631 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.232219D-01 + MO Center= 6.2D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.370308 6 C pz 29 0.335775 6 C pz + 18 0.329666 2 C pz 14 0.288228 2 C pz + 48 -0.186540 10 C pz 44 -0.183298 10 C pz + 39 0.153399 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.992962D-02 + MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.637647 2 C pz 33 -0.583978 6 C pz + 20 0.448832 3 H s 39 0.388052 9 H s + 14 0.368352 2 C pz 29 -0.294802 6 C pz + 6 -0.211031 1 C s 9 0.172740 1 C pz + 52 -0.159406 12 H s 32 -0.155483 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.061806D-01 + MO Center= -3.2D-01, 5.8D-01, -3.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.187343 10 C s 6 0.971361 1 C s + 39 -0.902010 9 H s 50 -0.702108 11 H s + 22 -0.678227 4 H s 20 -0.471198 3 H s + 30 0.440967 6 C s 37 -0.431405 8 H s + 15 0.424127 2 C s 48 -0.424207 10 C pz + + Vector 19 Occ=0.000000D+00 E= 1.487755D-01 + MO Center= 2.5D-01, 1.2D-01, 1.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.960352 5 H s 6 -0.863072 1 C s + 52 0.863203 12 H s 39 -0.763180 9 H s + 37 0.662826 8 H s 30 -0.596211 6 C s + 46 -0.557366 10 C px 48 -0.524482 10 C pz + 31 -0.452340 6 C px 35 0.437834 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.652973D-01 + MO Center= 2.1D-01, 2.9D-01, 1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.953131 7 H s 50 0.944302 11 H s + 46 0.760821 10 C px 39 -0.665032 9 H s + 52 -0.666470 12 H s 32 0.578368 6 C py + 48 -0.532558 10 C pz 37 -0.487265 8 H s + 7 0.479511 1 C px 22 0.358517 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.710705D-01 + MO Center= -3.3D-01, -2.5D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.022206 4 H s 8 -0.904177 1 C py + 37 0.894686 8 H s 24 -0.845812 5 H s + 45 0.682318 10 C s 39 -0.648213 9 H s + 47 -0.492742 10 C py 30 -0.477926 6 C s + 32 -0.445068 6 C py 20 -0.358902 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.790991D-01 + MO Center= -7.7D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.840717 1 C s 20 -1.118511 3 H s + 22 -0.929304 4 H s 45 -0.913811 10 C s + 30 -0.668355 6 C s 37 0.544284 8 H s + 52 0.532620 12 H s 50 0.511506 11 H s + 24 -0.484817 5 H s 35 0.453322 7 H s + + Vector 23 Occ=0.000000D+00 E= 2.000602D-01 + MO Center= 6.7D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.459642 10 C s 30 -1.273905 6 C s + 52 -1.081688 12 H s 35 0.914251 7 H s + 50 -0.905471 11 H s 37 0.731555 8 H s + 48 0.593467 10 C pz 17 -0.454551 2 C py + 15 -0.445512 2 C s 39 0.372461 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.091727D-01 + MO Center= -9.4D-01, -7.1D-01, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322746 3 H s 9 1.216446 1 C pz + 24 -0.932899 5 H s 30 -0.807323 6 C s + 22 -0.644132 4 H s 39 -0.515775 9 H s + 15 0.477937 2 C s 35 0.477069 7 H s + 18 -0.404223 2 C pz 50 0.387759 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.349860D-01 + MO Center= -3.5D-02, -2.2D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.989011 7 H s 50 -0.917065 11 H s + 22 0.881308 4 H s 24 -0.822980 5 H s + 46 -0.821029 10 C px 8 -0.771600 1 C py + 52 0.713763 12 H s 32 0.609219 6 C py + 37 -0.602023 8 H s 47 0.577528 10 C py + + Vector 26 Occ=0.000000D+00 E= 2.564963D-01 + MO Center= -4.2D-01, 3.1D-02, 3.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.776135 2 C s 6 -1.191709 1 C s + 7 -1.082811 1 C px 47 0.977982 10 C py + 45 -0.905921 10 C s 30 -0.685901 6 C s + 16 -0.679752 2 C px 52 -0.527626 12 H s + 46 0.492806 10 C px 8 -0.449282 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.381811D-01 + MO Center= 3.4D-01, 3.7D-02, 4.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.819165 2 C py 47 1.318943 10 C py + 32 -1.303004 6 C py 45 -1.251443 10 C s + 16 1.198425 2 C px 37 1.192791 8 H s + 7 1.169281 1 C px 35 -1.032768 7 H s + 6 0.994896 1 C s 31 -0.573459 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.049258D-01 + MO Center= 9.7D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.918846 6 C s 16 2.689433 2 C px + 31 2.362217 6 C px 15 2.281629 2 C s + 17 -1.341390 2 C py 32 -1.311959 6 C py + 8 0.864270 1 C py 46 -0.744130 10 C px + 6 0.553906 1 C s 52 0.555034 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.488497D-01 + MO Center= -5.3D-01, 2.5D-01, -8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.613854 1 C py 47 -0.553834 10 C py + 4 -0.490002 1 C py 46 -0.451220 10 C px + 42 0.392932 10 C px 23 0.351624 5 H s + 51 0.332597 12 H s 27 -0.330818 6 C px + 15 -0.326874 2 C s 9 -0.321085 1 C pz + + + center of mass + -------------- + x = 0.03129704 y = -0.01615989 z = 0.14335668 + + moments of inertia (a.u.) + ------------------ + 195.187993716992 -13.805710017733 -6.100562579005 + -13.805710017733 221.855885834398 42.884101631808 + -6.100562579005 42.884101631808 368.958873918494 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.208884 -0.104505 -0.104505 0.000126 + 1 0 1 0 0.011950 0.153346 0.153346 -0.294743 + 1 0 0 1 -0.130787 -1.937419 -1.937419 3.744052 + + 2 2 0 0 -19.106844 -73.590144 -73.590144 128.073443 + 2 1 1 0 0.341575 -4.776589 -4.776589 9.894753 + 2 1 0 1 -0.326792 -1.720908 -1.720908 3.115024 + 2 0 2 0 -19.318446 -65.308935 -65.308935 111.299423 + 2 0 1 1 0.159664 13.227238 13.227238 -26.294812 + 2 0 0 2 -21.257471 -20.113689 -20.113689 18.969906 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.419637 -1.325297 0.320091 -0.002100 0.002990 -0.006401 + 2 C 0.161061 -0.067214 0.451545 -0.002725 0.008999 -0.017669 + 3 H -2.964224 -1.819070 -1.637572 -0.005809 -0.002703 -0.003408 + 4 H -3.914086 -0.080248 1.039211 -0.002112 0.001700 -0.003164 + 5 H -2.346101 -3.058265 1.419821 0.005481 0.005408 -0.002240 + 6 C 2.375654 -1.267464 0.569284 0.001427 0.002006 -0.018276 + 7 H 2.498002 -3.215500 1.130410 -0.003826 0.008092 0.002948 + 8 H 4.104797 -0.189007 0.244904 0.000194 0.006295 -0.004495 + 9 H 0.427435 1.328072 -2.375578 0.019593 -0.062154 0.022316 + 10 C 0.177638 2.557689 -0.624716 -0.005756 0.014170 0.011201 + 11 H -1.484723 3.719893 -0.095168 -0.004876 0.010710 0.019734 + 12 H 1.910722 3.633100 -0.279202 0.000510 0.004486 -0.000547 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32154189258424 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 916.0 + Time prior to 1st pass: 916.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.927D+05 #integrals = 8.818D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3608817828 -2.76D+02 1.10D-04 2.80D-05 916.8 + d= 0,ls=0.0,diis 2 -156.3608883652 -6.58D-06 2.10D-05 3.64D-07 917.1 + d= 0,ls=0.0,diis 3 -156.3608884085 -4.33D-08 9.10D-06 3.62D-07 917.4 + d= 0,ls=0.0,diis 4 -156.3608884538 -4.53D-08 2.53D-06 1.64D-08 917.7 + d= 0,ls=0.0,diis 5 -156.3608884555 -1.64D-09 1.03D-06 4.20D-09 918.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3608884561 -5.62D-10 1.69D-07 5.18D-11 918.3 + d= 0,ls=0.0,diis 7 -156.3608884561 -8.24D-12 6.51D-08 3.59D-12 918.6 + + + Total DFT energy = -156.360888456063 + One electron energy = -446.034456857663 + Coulomb energy = 194.291623392603 + Exchange-Corr. energy = -24.599843469694 + Nuclear repulsion energy = 119.981788478690 + + Numeric. integr. density = 31.999981619548 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009840D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985200 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.090334D-01 + MO Center= 6.1D-02, 5.1D-02, 3.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.341193 2 C s 45 0.252984 10 C s + 6 0.221130 1 C s 30 0.184995 6 C s + 11 0.168265 2 C s 10 -0.162091 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.916793D-01 + MO Center= -7.4D-01, -1.3D-01, 1.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537419 1 C s 45 -0.351900 10 C s + 1 -0.176198 1 C s 2 0.166810 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.768287D-01 + MO Center= 5.0D-01, 1.3D-01, 3.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413130 6 C s 45 -0.401958 10 C s + 26 0.169074 6 C s 25 -0.161546 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.172334D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476894 2 C s 30 -0.285409 6 C s + 45 -0.202935 10 C s 6 -0.185617 1 C s + 27 -0.184350 6 C px 43 -0.156444 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.527243D-01 + MO Center= 2.9D-01, -9.2D-02, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.241584 6 C py 3 -0.158647 1 C px + 34 -0.158501 7 H s 32 0.150729 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.442955D-01 + MO Center= 8.7D-02, -4.8D-03, 9.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.200052 1 C py 27 0.195053 6 C px + 12 -0.163430 2 C px 42 -0.162326 10 C px + 43 -0.154767 10 C py 23 -0.151565 5 H s + 51 -0.152104 12 H s + + Vector 11 Occ=2.000000D+00 E=-4.356534D-01 + MO Center= -4.0D-01, 3.2D-01, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.244521 10 C pz 38 -0.177172 9 H s + 48 0.172782 10 C pz 5 0.161147 1 C pz + 39 -0.158942 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.875744D-01 + MO Center= -9.2D-01, -2.3D-02, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.311895 1 C pz 9 0.248971 1 C pz + 19 -0.210200 3 H s 20 -0.197658 3 H s + 44 -0.185040 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.718350D-01 + MO Center= -3.1D-01, -3.6D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.221736 1 C py 27 -0.200582 6 C px + 3 -0.186988 1 C px 8 0.178615 1 C py + 21 0.171072 4 H s 23 -0.171399 5 H s + 22 0.167672 4 H s 24 -0.158261 5 H s + 36 -0.154784 8 H s 37 -0.152490 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.612836D-01 + MO Center= 6.4D-02, 7.2D-01, -8.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273446 10 C px 12 -0.239382 2 C px + 46 0.225414 10 C px 51 0.184757 12 H s + 52 0.185307 12 H s 3 0.178800 1 C px + 27 0.165056 6 C px 50 -0.159357 11 H s + 49 -0.151027 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.300734D-01 + MO Center= 1.9D-01, -3.9D-02, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280418 2 C py 43 -0.233003 10 C py + 17 0.193991 2 C py 47 -0.179480 10 C py + 4 -0.171259 1 C py 28 -0.168421 6 C py + 44 0.165454 10 C pz 35 0.164338 7 H s + 3 -0.151926 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.371631D-01 + MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.367144 6 C pz 29 0.339501 6 C pz + 18 0.318251 2 C pz 14 0.299395 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.290366D-02 + MO Center= 4.4D-01, -2.8D-01, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.606636 6 C pz 18 0.586238 2 C pz + 20 0.405125 3 H s 14 0.359439 2 C pz + 39 0.353194 9 H s 29 -0.315359 6 C pz + 17 0.175758 2 C py 32 -0.164499 6 C py + 6 -0.162860 1 C s 9 0.155009 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.171177D-01 + MO Center= -3.5D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244090 1 C s 45 1.181398 10 C s + 22 -0.731052 4 H s 50 -0.660793 11 H s + 39 -0.639866 9 H s 52 -0.618841 12 H s + 24 -0.607096 5 H s 30 0.588382 6 C s + 20 -0.578922 3 H s 37 -0.561064 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.587258D-01 + MO Center= 2.2D-02, 5.2D-01, -1.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.941921 12 H s 46 -0.813612 10 C px + 24 0.710448 5 H s 50 -0.707338 11 H s + 37 0.686776 8 H s 22 -0.647182 4 H s + 39 -0.582635 9 H s 30 -0.499118 6 C s + 7 -0.483514 1 C px 8 0.473874 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.690538D-01 + MO Center= 3.5D-01, -5.9D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.155813 7 H s 32 0.767264 6 C py + 24 0.728497 5 H s 37 -0.704886 8 H s + 8 0.636957 1 C py 50 0.505321 11 H s + 22 -0.379251 4 H s 48 -0.373399 10 C pz + 52 -0.360241 12 H s 46 0.352539 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.790635D-01 + MO Center= 2.3D-02, -1.5D-01, -2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.047626 6 C s 37 -0.883829 8 H s + 20 0.782937 3 H s 39 0.759885 9 H s + 24 0.673754 5 H s 6 -0.618179 1 C s + 50 -0.588406 11 H s 8 0.580223 1 C py + 22 -0.545751 4 H s 45 -0.519071 10 C s + + Vector 22 Occ=0.000000D+00 E= 1.834650D-01 + MO Center= -7.9D-01, 2.9D-01, -3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.756022 1 C s 45 -1.564019 10 C s + 39 1.012456 9 H s 22 -0.901868 4 H s + 20 -0.788370 3 H s 24 -0.677940 5 H s + 52 0.658570 12 H s 50 0.533953 11 H s + 48 0.374303 10 C pz 7 -0.285027 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.033672D-01 + MO Center= 1.4D-01, -4.6D-02, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.380451 6 C s 35 -0.912309 7 H s + 45 -0.878455 10 C s 9 -0.702532 1 C pz + 20 -0.703677 3 H s 37 -0.694884 8 H s + 52 0.687580 12 H s 50 0.672083 11 H s + 22 0.634779 4 H s 48 -0.571260 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.083813D-01 + MO Center= -8.6D-01, 3.2D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.110700 3 H s 9 0.965468 1 C pz + 39 -0.936838 9 H s 50 0.915407 11 H s + 48 -0.787487 10 C pz 22 -0.664625 4 H s + 24 -0.577472 5 H s 45 -0.496490 10 C s + 52 0.486500 12 H s 47 -0.400443 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.328479D-01 + MO Center= 2.2D-02, 4.6D-02, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.940372 5 H s 52 -0.915496 12 H s + 35 -0.860806 7 H s 46 0.850472 10 C px + 22 -0.807620 4 H s 8 0.795272 1 C py + 50 0.791676 11 H s 37 0.638571 8 H s + 15 -0.619690 2 C s 45 0.571625 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.573488D-01 + MO Center= -3.5D-01, 8.5D-02, -4.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.816641 2 C s 6 -1.128995 1 C s + 7 -1.051597 1 C px 45 -1.026119 10 C s + 47 1.007749 10 C py 30 -0.741137 6 C s + 16 -0.635918 2 C px 52 -0.461671 12 H s + 8 -0.457906 1 C py 46 0.450799 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.437541D-01 + MO Center= 2.8D-01, 2.4D-02, 4.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.858308 2 C py 32 -1.297771 6 C py + 47 1.267165 10 C py 7 1.230979 1 C px + 16 1.235188 2 C px 37 1.181729 8 H s + 45 -1.177739 10 C s 35 -1.041008 7 H s + 6 1.034374 1 C s 31 -0.597264 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.178858D-01 + MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.940878 6 C s 16 2.733628 2 C px + 31 2.441460 6 C px 15 2.293978 2 C s + 17 -1.360705 2 C py 32 -1.335090 6 C py + 8 0.907329 1 C py 46 -0.765907 10 C px + 52 0.577920 12 H s 6 0.559499 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.524386D-01 + MO Center= -4.5D-01, 1.6D-01, -3.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579248 1 C py 46 -0.484010 10 C px + 4 -0.465767 1 C py 47 -0.416306 10 C py + 42 0.397778 10 C px 27 -0.379141 6 C px + 23 0.370365 5 H s 51 0.334064 12 H s + 7 -0.290598 1 C px 21 -0.291733 4 H s + + + center of mass + -------------- + x = 0.01970900 y = 0.00029243 z = 0.11370932 + + moments of inertia (a.u.) + ------------------ + 200.378032767123 -13.699795137143 -8.907807114410 + -13.699795137143 224.872358086513 49.192975731510 + -8.907807114410 49.192975731510 369.404433364546 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.174397 0.162770 0.162770 -0.499938 + 1 0 1 0 0.037683 -0.216011 -0.216011 0.469706 + 1 0 0 1 -0.169607 -1.435890 -1.435890 2.702174 + + 2 2 0 0 -19.037710 -73.276488 -73.276488 127.515266 + 2 1 1 0 0.246081 -4.717541 -4.717541 9.681163 + 2 1 0 1 -0.200793 -2.514839 -2.514839 4.828885 + 2 0 2 0 -19.177657 -66.028643 -66.028643 112.879630 + 2 0 1 1 -0.229235 15.219014 15.219014 -30.667262 + 2 0 0 2 -20.912199 -21.236029 -21.236029 21.559860 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.413634 -1.334014 0.317558 -0.001535 0.001723 -0.002961 + 2 C 0.161135 -0.064466 0.374150 -0.000711 0.002365 0.000551 + 3 H -3.022126 -1.666620 -1.653013 -0.003712 -0.001181 -0.002678 + 4 H -3.875901 -0.138224 1.176532 -0.002104 0.001441 -0.002640 + 5 H -2.337681 -3.153902 1.278617 0.002717 0.002774 -0.001673 + 6 C 2.371767 -1.236768 0.638487 0.000342 0.002025 -0.005582 + 7 H 2.513816 -3.211967 1.142093 -0.001974 0.002692 -0.000274 + 8 H 4.102440 -0.182246 0.264699 -0.000277 0.004874 -0.005246 + 9 H 0.008098 1.970255 -2.696006 0.007004 -0.023853 0.010742 + 10 C 0.150978 2.558482 -0.716808 -0.000177 0.002168 0.003875 + 11 H -1.432424 3.723243 -0.057134 0.000009 0.002441 0.006160 + 12 H 1.922364 3.589759 -0.433935 0.000418 0.002531 -0.000273 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36088845606309 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 919.3 + Time prior to 1st pass: 919.3 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.914D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709720664 -2.76D+02 5.67D-05 8.38D-06 920.1 + d= 0,ls=0.0,diis 2 -156.3709741419 -2.08D-06 1.08D-05 1.10D-07 920.4 + d= 0,ls=0.0,diis 3 -156.3709741586 -1.67D-08 4.50D-06 7.90D-08 920.7 + d= 0,ls=0.0,diis 4 -156.3709741689 -1.02D-08 9.77D-07 1.29D-09 921.0 + d= 0,ls=0.0,diis 5 -156.3709741689 -3.78D-11 4.42D-07 1.15D-09 921.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709741691 -1.52D-10 6.11D-08 7.25D-12 921.5 + d= 0,ls=0.0,diis 7 -156.3709741691 -1.59D-12 4.02D-08 1.31D-12 921.8 + + + Total DFT energy = -156.370974169081 + One electron energy = -445.060896812698 + Coulomb energy = 193.799434496307 + Exchange-Corr. energy = -24.593134631713 + Nuclear repulsion energy = 119.483622779023 + + Numeric. integr. density = 31.999982288849 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010082D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985108 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.045133D-01 + MO Center= 4.8D-02, 1.8D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333650 2 C s 45 0.244466 10 C s + 6 0.233715 1 C s 30 0.196158 6 C s + 11 0.171013 2 C s 10 -0.162045 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903485D-01 + MO Center= -6.7D-01, 5.5D-02, -6.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509093 1 C s 45 -0.403862 10 C s + 1 -0.166949 1 C s 2 0.158035 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785147D-01 + MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413927 6 C s 45 -0.363629 10 C s + 6 -0.207444 1 C s 26 0.171189 6 C s + 25 -0.162685 6 C s 12 0.156633 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.190801D-01 + MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468566 2 C s 30 -0.283968 6 C s + 45 -0.190833 10 C s 6 -0.185734 1 C s + 27 -0.184548 6 C px 43 -0.153916 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.520078D-01 + MO Center= 4.0D-01, -1.9D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.251001 6 C py 3 -0.173343 1 C px + 34 -0.161777 7 H s 32 0.160206 6 C py + 13 0.150079 2 C py + + Vector 10 Occ=2.000000D+00 E=-4.435144D-01 + MO Center= 7.3D-02, -6.8D-02, 8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216858 1 C py 27 0.206742 6 C px + 12 -0.174097 2 C px 42 -0.167295 10 C px + 8 0.156342 1 C py 23 -0.155520 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.318086D-01 + MO Center= -6.1D-01, 4.2D-01, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.244206 10 C pz 5 0.215931 1 C pz + 48 0.178736 10 C pz 38 -0.159563 9 H s + 9 0.158153 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.848168D-01 + MO Center= -8.8D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285614 1 C pz 44 -0.238529 10 C pz + 9 0.228498 1 C pz 48 -0.190275 10 C pz + 19 -0.185051 3 H s 20 -0.170714 3 H s + 38 0.165444 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702255D-01 + MO Center= -2.9D-01, -3.3D-01, 1.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230913 1 C py 23 -0.191074 5 H s + 8 0.185557 1 C py 24 -0.179837 5 H s + 42 0.177385 10 C px 27 -0.170117 6 C px + 3 -0.156157 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.639521D-01 + MO Center= 7.4D-02, 5.6D-01, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.257573 10 C px 12 0.241976 2 C px + 46 -0.214900 10 C px 3 -0.184953 1 C px + 27 -0.184226 6 C px 51 -0.161523 12 H s + 52 -0.156851 12 H s 16 0.151701 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334478D-01 + MO Center= 2.1D-01, -9.4D-02, 7.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259661 2 C py 43 -0.241029 10 C py + 47 -0.186718 10 C py 3 -0.181826 1 C px + 17 0.178233 2 C py 4 -0.167117 1 C py + 28 -0.163734 6 C py 35 0.158669 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.408006D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.365179 6 C pz 29 0.337099 6 C pz + 18 0.303920 2 C pz 14 0.295001 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.526473D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.612144 6 C pz 18 0.581551 2 C pz + 14 0.357164 2 C pz 20 0.335532 3 H s + 29 -0.324718 6 C pz 39 0.312646 9 H s + 22 -0.201631 4 H s 17 0.195516 2 C py + 32 -0.183360 6 C py 50 -0.182806 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.188612D-01 + MO Center= -3.0D-01, 2.1D-01, -8.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.259224 1 C s 45 1.201849 10 C s + 22 -0.674365 4 H s 52 -0.674875 12 H s + 24 -0.657624 5 H s 30 0.645300 6 C s + 50 -0.637327 11 H s 20 -0.616340 3 H s + 39 -0.607068 9 H s 37 -0.558399 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581060D-01 + MO Center= -1.5D-01, 4.2D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.881626 12 H s 46 0.828563 10 C px + 50 0.698056 11 H s 22 0.692991 4 H s + 24 -0.692648 5 H s 37 -0.618853 8 H s + 39 0.612547 9 H s 8 -0.518469 1 C py + 20 0.517456 3 H s 7 0.495794 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.676015D-01 + MO Center= 4.1D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.070648 7 H s 37 -0.842150 8 H s + 32 0.750651 6 C py 24 0.680250 5 H s + 8 0.641951 1 C py 6 0.476584 1 C s + 45 -0.462797 10 C s 22 -0.435217 4 H s + 50 0.407077 11 H s 52 -0.377314 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.837242D-01 + MO Center= -7.8D-01, 1.5D-01, -2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.758535 1 C s 45 -1.518701 10 C s + 24 -0.913551 5 H s 20 -0.864553 3 H s + 39 0.789155 9 H s 50 0.742158 11 H s + 22 -0.654019 4 H s 52 0.646086 12 H s + 47 -0.296522 10 C py 37 0.292574 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.872838D-01 + MO Center= 2.9D-01, 2.9D-02, -2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.254465 6 C s 39 0.890680 9 H s + 45 -0.879170 10 C s 37 -0.814786 8 H s + 35 -0.762906 7 H s 22 -0.613260 4 H s + 52 0.595451 12 H s 48 0.591514 10 C pz + 20 0.535973 3 H s 24 0.461353 5 H s + + Vector 23 Occ=0.000000D+00 E= 2.009539D-01 + MO Center= -3.4D-01, -2.7D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.230900 6 C s 9 -0.925522 1 C pz + 20 -0.911315 3 H s 22 0.871435 4 H s + 35 -0.781040 7 H s 37 -0.607270 8 H s + 45 -0.600533 10 C s 50 0.552783 11 H s + 48 -0.505863 10 C pz 24 0.477759 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.061190D-01 + MO Center= -7.6D-01, 7.7D-01, -3.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.119717 11 H s 39 1.071094 9 H s + 48 0.964408 10 C pz 20 -0.884046 3 H s + 22 0.758178 4 H s 9 -0.748330 1 C pz + 47 0.427704 10 C py 45 0.335760 10 C s + 52 -0.325632 12 H s 30 -0.324010 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.344832D-01 + MO Center= 1.5D-01, 5.8D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.048038 12 H s 24 1.001429 5 H s + 46 0.870642 10 C px 8 0.753805 1 C py + 35 -0.756039 7 H s 37 0.715658 8 H s + 22 -0.646746 4 H s 50 0.582072 11 H s + 45 0.510870 10 C s 32 -0.508182 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.519905D-01 + MO Center= -3.3D-01, 1.1D-01, -7.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.832524 2 C s 6 -1.117327 1 C s + 45 -1.032576 10 C s 7 -0.996355 1 C px + 47 0.994986 10 C py 30 -0.735515 6 C s + 16 -0.631361 2 C px 8 -0.519954 1 C py + 46 0.345683 10 C px 52 -0.312024 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.450150D-01 + MO Center= 2.3D-01, -2.2D-02, 4.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.908467 2 C py 7 1.275811 1 C px + 32 -1.280145 6 C py 47 1.246942 10 C py + 16 1.226330 2 C px 37 1.147191 8 H s + 45 -1.143907 10 C s 6 1.081131 1 C s + 35 -1.074460 7 H s 31 -0.657085 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.301637D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.897041 6 C s 16 2.697379 2 C px + 31 2.482672 6 C px 15 2.303016 2 C s + 17 -1.382526 2 C py 32 -1.322902 6 C py + 8 0.920475 1 C py 46 -0.793166 10 C px + 52 0.625400 12 H s 18 0.612478 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.505860D-01 + MO Center= -4.6D-01, 2.1D-01, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.611156 1 C py 46 -0.566839 10 C px + 4 -0.481271 1 C py 42 0.438859 10 C px + 23 0.373357 5 H s 51 0.347726 12 H s + 27 -0.342532 6 C px 47 -0.337184 10 C py + 43 0.273327 10 C py 15 -0.263965 2 C s + + + center of mass + -------------- + x = 0.01737968 y = 0.00931998 z = 0.04996019 + + moments of inertia (a.u.) + ------------------ + 207.274644573674 -12.871943567580 -11.013025975176 + -12.871943567580 225.019879638937 53.902216954804 + -11.013025975176 53.902216954804 371.749791942984 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172178 0.240042 0.240042 -0.652263 + 1 0 1 0 0.060390 -0.412357 -0.412357 0.885105 + 1 0 0 1 -0.118821 -0.515626 -0.515626 0.912432 + + 2 2 0 0 -19.011645 -72.595857 -72.595857 126.180070 + 2 1 1 0 0.182125 -4.447699 -4.447699 9.077523 + 2 1 0 1 -0.030309 -3.183654 -3.183654 6.336999 + 2 0 2 0 -19.120097 -67.607975 -67.607975 116.095853 + 2 0 1 1 -0.453516 16.712970 16.712970 -33.879456 + 2 0 0 2 -20.776767 -21.906638 -21.906638 23.036509 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385861 -1.360614 0.285629 -0.000974 0.000734 -0.000692 + 2 C 0.175138 -0.069308 0.206458 -0.000185 0.000823 0.002679 + 3 H -3.150220 -1.535923 -1.643087 -0.001352 -0.000259 -0.001105 + 4 H -3.760172 -0.244836 1.369466 -0.001530 0.000703 -0.001173 + 5 H -2.248961 -3.253143 1.099541 0.000634 0.000770 -0.000905 + 6 C 2.370429 -1.224972 0.643067 0.000490 0.000878 -0.000729 + 7 H 2.481384 -3.191975 1.207183 -0.000691 0.000332 -0.001000 + 8 H 4.134482 -0.209222 0.353129 -0.000214 0.002714 -0.003047 + 9 H -0.403693 2.397199 -2.815215 0.001806 -0.008039 0.002934 + 10 C 0.114391 2.592820 -0.819127 0.000803 -0.000222 0.001984 + 11 H -1.303283 3.763985 0.134187 0.000761 0.000315 0.000729 + 12 H 1.953615 3.531462 -0.688937 0.000453 0.001251 0.000325 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37097416908080 + neb: sum0,sum0_old= 1.7184471583760234E-002 2.2128585241806373E-002 1 T 0.10000000000000002 + + neb: Path Energy # 8 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37095209571839 + neb: 3 -156.36117771831260 + neb: 4 -156.32323406036937 + neb: 5 -156.23182156440268 + neb: 6 -156.22971407426996 + neb: 7 -156.32154189258424 + neb: 8 -156.36088845606309 + neb: 9 -156.37097416908080 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37095209571839 +C -1.297534 -0.657697 0.145474 +C -0.007547 0.136077 0.087785 +H -1.456474 -1.182325 -0.809035 +H -2.155536 -0.007365 0.326280 +H -1.254352 -1.429188 0.924453 +C 1.229524 -0.705240 -0.103611 +H 1.293139 -1.519701 0.625129 +H 2.147639 -0.113752 -0.054245 +H 1.135924 -1.131100 -1.106608 +C 0.057213 1.464895 0.018764 +H -0.826396 2.091090 0.058844 +H 1.018884 1.951278 -0.124440 + 12 + energy= -156.36117771831260 +C -1.296318 -0.673927 0.165671 +C -0.020917 0.148255 0.172556 +H -1.479974 -1.092024 -0.840424 +H -2.149335 -0.052520 0.435829 +H -1.225881 -1.533520 0.844637 +C 1.217561 -0.668926 -0.063974 +H 1.253605 -1.594605 0.523879 +H 2.147695 -0.111446 0.081767 +H 1.055535 -0.825696 -1.134689 +C 0.052873 1.467881 0.015252 +H -0.821784 2.102859 0.020716 +H 1.028600 1.919019 -0.164769 + 12 + energy= -156.32323406036937 +C -1.293021 -0.680264 0.166366 +C -0.026211 0.159125 0.210486 +H -1.533512 -1.023682 -0.857880 +H -2.118472 -0.068952 0.521385 +H -1.198309 -1.585950 0.778974 +C 1.220703 -0.642379 -0.028546 +H 1.244669 -1.620275 0.494724 +H 2.156092 -0.106105 0.159754 +H 0.868982 -0.431720 -1.087802 +C 0.045746 1.470345 -0.023609 +H -0.827305 2.095379 0.015787 +H 1.027785 1.921675 -0.178895 + 12 + energy= -156.23182156440268 +C -1.291305 -0.686452 0.161849 +C 0.009660 0.115692 0.154494 +H -1.578062 -1.011158 -0.850609 +H -2.086400 -0.051054 0.549524 +H -1.201057 -1.587938 0.777353 +C 1.251765 -0.670486 0.066024 +H 1.266951 -1.657682 0.555115 +H 2.176596 -0.106210 0.154699 +H 0.594889 -0.065833 -1.076996 +C 0.047432 1.459649 -0.109946 +H -0.829841 2.059942 0.013293 +H 1.023685 1.936663 -0.173681 + 12 + energy= -156.22971407426996 +C -1.284650 -0.698034 0.163349 +C 0.072967 0.004987 0.167766 +H -1.582048 -1.004399 -0.851410 +H -2.074084 -0.043892 0.548401 +H -1.213543 -1.594194 0.778442 +C 1.259740 -0.683267 0.214076 +H 1.291403 -1.686532 0.586565 +H 2.180163 -0.107719 0.136989 +H 0.389222 0.294751 -1.130206 +C 0.072307 1.416408 -0.246839 +H -0.815526 2.018723 -0.005259 +H 1.020791 1.938333 -0.155426 + 12 + energy= -156.32154189258424 +C -1.280416 -0.701317 0.169385 +C 0.085230 -0.035568 0.238947 +H -1.568599 -0.962610 -0.866566 +H -2.071244 -0.042465 0.549927 +H -1.241503 -1.618364 0.751336 +C 1.257142 -0.670713 0.301252 +H 1.321885 -1.701569 0.598187 +H 2.172164 -0.100018 0.129597 +H 0.226189 0.702785 -1.257101 +C 0.094002 1.353470 -0.330585 +H -0.785681 1.968482 -0.050361 +H 1.011110 1.922553 -0.147747 + 12 + energy= -156.36088845606309 +C -1.277239 -0.705929 0.168044 +C 0.085269 -0.034114 0.197992 +H -1.599240 -0.881937 -0.874737 +H -2.051038 -0.073145 0.622594 +H -1.237047 -1.668973 0.676615 +C 1.255085 -0.654469 0.337873 +H 1.330254 -1.699699 0.604369 +H 2.170917 -0.096441 0.140073 +H 0.004285 1.042614 -1.426664 +C 0.079894 1.353890 -0.379318 +H -0.758006 1.970255 -0.030234 +H 1.017271 1.899618 -0.229628 + 12 + energy= -156.37097416908080 +C -1.262543 -0.720006 0.151148 +C 0.092679 -0.036676 0.109253 +H -1.667024 -0.812775 -0.869484 +H -1.989796 -0.129562 0.724690 +H -1.190098 -1.721488 0.581852 +C 1.254376 -0.648227 0.340296 +H 1.313091 -1.689120 0.638814 +H 2.187873 -0.110715 0.186868 +H -0.213625 1.268542 -1.489747 +C 0.060533 1.372061 -0.433463 +H -0.689668 1.991814 0.071009 +H 1.033808 1.868768 -0.364570 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 5.8894367273343656E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 8 -156.324607 -156.231822 -156.373243 -156.229714 0.58894 0.00364 0.00140 0.04369 13612.6 + + + neb: iteration # 9 9 + neb: using fixed point + neb: ||,= 5.4875631336200839E-002 6.1622507242886641E-002 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 922.6 + Time prior to 1st pass: 922.6 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709325261 -2.76D+02 5.74D-05 8.85D-06 923.4 + d= 0,ls=0.0,diis 2 -156.3709347334 -2.21D-06 9.67D-06 8.64D-08 923.7 + d= 0,ls=0.0,diis 3 -156.3709347505 -1.71D-08 3.64D-06 5.69D-08 924.0 + d= 0,ls=0.0,diis 4 -156.3709347575 -7.00D-09 1.04D-06 2.62D-09 924.3 + d= 0,ls=0.0,diis 5 -156.3709347577 -2.32D-10 4.47D-07 9.49D-10 924.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709347578 -1.24D-10 4.64D-08 3.26D-12 924.9 + d= 0,ls=0.0,diis 7 -156.3709347578 -3.98D-13 1.86D-08 2.71D-13 925.2 + + + Total DFT energy = -156.370934757822 + One electron energy = -445.340258962095 + Coulomb energy = 193.942264810689 + Exchange-Corr. energy = -24.599398295304 + Nuclear repulsion energy = 119.626457688887 + + Numeric. integr. density = 31.999981397626 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010036D+01 + MO Center= 5.7D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985100 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.052193D-01 + MO Center= 2.4D-02, 4.9D-02, 2.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333323 2 C s 30 0.244577 6 C s + 6 0.234232 1 C s 45 0.195188 10 C s + 11 0.171017 2 C s 10 -0.162092 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.908082D-01 + MO Center= -2.9D-01, -5.9D-01, 3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506490 1 C s 30 -0.408314 6 C s + 1 -0.166065 1 C s 2 0.157136 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.788578D-01 + MO Center= 2.3D-01, 3.7D-01, -4.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414592 10 C s 30 -0.358357 6 C s + 6 -0.212475 1 C s 13 0.196520 2 C py + 41 0.171672 10 C s 40 -0.163156 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.192105D-01 + MO Center= 1.8D-02, 4.5D-01, 1.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468643 2 C s 45 -0.283543 10 C s + 43 -0.209289 10 C py 30 -0.190521 6 C s + 6 -0.186697 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.523372D-01 + MO Center= 1.9D-02, 4.8D-01, 3.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270498 10 C px 12 0.205542 2 C px + 28 0.185102 6 C py 46 0.174745 10 C px + 49 -0.160746 11 H s 4 -0.153582 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.439642D-01 + MO Center= -4.2D-02, 1.3D-01, 5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226905 2 C py 43 -0.210121 10 C py + 27 0.207017 6 C px 3 -0.182810 1 C px + 21 0.155592 4 H s 17 0.151859 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.323581D-01 + MO Center= 5.9D-02, -7.5D-01, -5.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.261030 6 C pz 5 0.235281 1 C pz + 33 0.190858 6 C pz 9 0.172081 1 C pz + 38 -0.159663 9 H s 14 0.158004 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.851052D-01 + MO Center= -1.9D-01, -9.3D-01, -9.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293444 1 C pz 29 -0.260526 6 C pz + 9 0.234747 1 C pz 33 -0.208676 6 C pz + 19 -0.185930 3 H s 20 -0.171280 3 H s + 38 0.165010 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.703053D-01 + MO Center= -4.4D-01, -2.6D-02, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.260992 1 C py 8 0.206283 1 C py + 42 0.197004 10 C px 21 0.190296 4 H s + 22 0.178826 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641015D-01 + MO Center= 5.0D-01, -2.2D-01, 2.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.271916 6 C py 13 0.262552 2 C py + 43 -0.237164 10 C py 32 -0.219710 6 C py + 17 0.165185 2 C py 4 -0.159178 1 C py + 36 -0.159843 8 H s 37 -0.154877 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.336429D-01 + MO Center= 9.6D-03, 2.6D-01, 2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293865 2 C px 3 -0.238806 1 C px + 27 -0.230540 6 C px 16 0.202959 2 C px + 7 -0.192630 1 C px 31 -0.182281 6 C px + 42 -0.181541 10 C px 50 0.158412 11 H s + 46 -0.154257 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.407465D-01 + MO Center= 2.3D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375815 10 C pz 44 0.348074 10 C pz + 18 0.313414 2 C pz 14 0.309066 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.558351D-02 + MO Center= -1.0D-03, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635157 10 C pz 18 0.616372 2 C pz + 14 0.373733 2 C pz 20 0.337844 3 H s + 44 -0.338748 10 C pz 39 0.312988 9 H s + 24 -0.200691 5 H s 35 -0.184533 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.191185D-01 + MO Center= 1.4D-02, -3.6D-01, 7.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.260891 1 C s 30 1.203057 6 C s + 24 -0.676818 5 H s 37 -0.674153 8 H s + 22 -0.658091 4 H s 45 0.645783 10 C s + 35 -0.638269 7 H s 20 -0.617424 3 H s + 39 -0.607962 9 H s 52 -0.557966 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.584168D-01 + MO Center= 2.7D-01, -3.4D-01, 5.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.881172 8 H s 8 -0.727066 1 C py + 32 -0.724418 6 C py 35 -0.704815 7 H s + 22 0.698024 4 H s 24 -0.693921 5 H s + 52 0.617409 12 H s 39 -0.606959 9 H s + 20 -0.520175 3 H s 45 -0.450868 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.681615D-01 + MO Center= -3.0D-01, 7.1D-01, 8.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.073281 11 H s 52 -0.851479 12 H s + 46 0.823881 10 C px 22 0.687234 4 H s + 7 0.639285 1 C px 31 0.477701 6 C px + 6 0.457808 1 C s 30 -0.451846 6 C s + 24 -0.437005 5 H s 35 0.396945 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.842801D-01 + MO Center= -3.0D-01, -7.6D-01, -7.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777972 1 C s 30 -1.492390 6 C s + 22 -0.925706 4 H s 20 -0.897892 3 H s + 35 0.771052 7 H s 39 0.748309 9 H s + 24 -0.625058 5 H s 37 0.619292 8 H s + 7 -0.336048 1 C px 52 0.319987 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.876820D-01 + MO Center= 2.1D-01, 1.5D-01, -2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.228087 10 C s 30 -0.948780 6 C s + 39 0.930180 9 H s 52 -0.784545 12 H s + 50 -0.764627 11 H s 33 0.676397 6 C pz + 24 -0.662434 5 H s 37 0.620291 8 H s + 9 0.568280 1 C pz 20 0.516440 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.015538D-01 + MO Center= -4.0D-01, -6.9D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.260489 10 C s 9 -0.926754 1 C pz + 20 -0.892273 3 H s 24 0.853686 5 H s + 50 -0.788282 11 H s 52 -0.632086 12 H s + 30 -0.609174 6 C s 35 0.558315 7 H s + 33 -0.535206 6 C pz 22 0.490562 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.067123D-01 + MO Center= 2.7D-01, -1.1D+00, -1.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.112132 7 H s 39 1.082334 9 H s + 33 1.048158 6 C pz 20 -0.894537 3 H s + 9 -0.789136 1 C pz 24 0.765475 5 H s + 30 0.327298 6 C s 37 -0.323206 8 H s + 45 -0.291136 10 C s 29 0.268962 6 C pz + + Vector 25 Occ=0.000000D+00 E= 2.351881D-01 + MO Center= 1.1D-01, 1.5D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.053633 8 H s 22 1.002362 4 H s + 32 0.929760 6 C py 8 -0.799897 1 C py + 50 -0.756222 11 H s 52 0.723971 12 H s + 24 -0.650049 5 H s 46 -0.633026 10 C px + 35 0.598581 7 H s 30 0.499312 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.531018D-01 + MO Center= -8.3D-02, -3.4D-01, 5.6D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.853122 2 C s 6 -1.132947 1 C s + 31 1.052220 6 C px 30 -1.041494 6 C s + 7 -0.979910 1 C px 45 -0.735139 10 C s + 17 -0.697853 2 C py 8 -0.560014 1 C py + 47 0.380025 10 C py 37 -0.299082 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.457314D-01 + MO Center= 8.0D-02, 2.2D-01, 9.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.333163 2 C px 46 -1.472916 10 C px + 30 -1.148619 6 C s 52 1.146911 12 H s + 6 1.093666 1 C s 50 -1.075760 11 H s + 32 -0.983640 6 C py 31 0.955021 6 C px + 8 0.946738 1 C py 7 0.925849 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.304511D-01 + MO Center= 4.5D-02, 1.2D+00, 2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.098099 2 C py 45 -2.907232 10 C s + 47 2.848200 10 C py 15 2.304629 2 C s + 7 0.884649 1 C px 31 -0.862445 6 C px + 37 0.628494 8 H s 22 0.603328 4 H s + 6 0.505571 1 C s 50 -0.420262 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.506827D-01 + MO Center= -6.3D-02, -5.0D-01, 3.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.583116 6 C px 8 0.509326 1 C py + 27 -0.464266 6 C px 7 -0.451321 1 C px + 3 0.396236 1 C px 21 -0.373075 4 H s + 43 0.363072 10 C py 36 -0.349757 8 H s + 4 -0.327812 1 C py 32 0.311259 6 C py + + + center of mass + -------------- + x = -0.01123507 y = 0.05147563 z = 0.05523668 + + moments of inertia (a.u.) + ------------------ + 200.496166891693 -4.052509963405 18.648449264392 + -4.052509963405 213.798315769062 0.089983744346 + 18.648449264392 0.089983744346 387.779808318731 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023188 0.192199 0.192199 -0.407585 + 1 0 1 0 -0.202681 -0.195926 -0.195926 0.189172 + 1 0 0 1 -0.078644 -0.738866 -0.738866 1.399087 + + 2 2 0 0 -18.853963 -75.186772 -75.186772 131.519581 + 2 1 1 0 0.057383 -1.239699 -1.239699 2.536781 + 2 1 0 1 -0.164937 5.852695 5.852695 -11.870327 + 2 0 2 0 -19.202077 -69.932252 -69.932252 120.662427 + 2 0 1 1 -0.167925 0.058503 0.058503 -0.284932 + 2 0 0 2 -20.855851 -16.666465 -16.666465 12.477078 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.452304 -1.242330 0.275817 0.000459 -0.001162 -0.000445 + 2 C -0.014845 0.257849 0.166971 0.000111 -0.000147 0.002470 + 3 H -2.753262 -2.230234 -1.529619 -0.000441 -0.000865 -0.000375 + 4 H -4.074373 -0.015227 0.621128 0.001656 -0.000223 -0.000792 + 5 H -2.369413 -2.703047 1.744967 0.000168 -0.001305 -0.001332 + 6 C 2.323167 -1.331663 -0.195345 -0.000215 0.000853 0.001533 + 7 H 2.442056 -2.874706 1.177758 0.000606 0.001155 0.000070 + 8 H 4.058315 -0.214405 -0.098292 0.000307 -0.000694 0.000281 + 9 H 2.147926 -2.131109 -2.093366 -0.006023 0.006911 0.002189 + 10 C 0.107179 2.768887 0.035887 0.000907 -0.000624 -0.000686 + 11 H -1.562022 3.952841 0.110955 0.000475 -0.001295 -0.000768 + 12 H 1.924009 3.688597 -0.234423 0.001991 -0.002604 -0.002146 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37093475782189 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 925.8 + Time prior to 1st pass: 925.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.788D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3609820935 -2.76D+02 1.15D-04 3.16D-05 926.5 + d= 0,ls=0.0,diis 2 -156.3609896809 -7.59D-06 2.05D-05 3.41D-07 926.8 + d= 0,ls=0.0,diis 3 -156.3609897303 -4.94D-08 8.90D-06 3.30D-07 927.1 + d= 0,ls=0.0,diis 4 -156.3609897715 -4.11D-08 2.47D-06 1.75D-08 927.4 + d= 0,ls=0.0,diis 5 -156.3609897733 -1.88D-09 9.17D-07 3.68D-09 927.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3609897738 -4.83D-10 1.46D-07 3.30D-11 928.0 + d= 0,ls=0.0,diis 7 -156.3609897738 -7.05D-12 2.65D-08 5.03D-13 928.3 + + + Total DFT energy = -156.360989773832 + One electron energy = -446.189020205379 + Coulomb energy = 194.370662687273 + Exchange-Corr. energy = -24.603142511120 + Nuclear repulsion energy = 120.060510255393 + + Numeric. integr. density = 31.999980005037 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009813D+01 + MO Center= 5.2D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985200 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.094032D-01 + MO Center= 5.5D-02, 5.0D-02, 4.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.341102 2 C s 30 0.252464 6 C s + 6 0.221911 1 C s 45 0.184524 10 C s + 11 0.168305 2 C s 10 -0.162141 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.918969D-01 + MO Center= -5.0D-01, -5.4D-01, 7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536231 1 C s 30 -0.354302 6 C s + 1 -0.175780 1 C s 2 0.166375 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.770076D-01 + MO Center= 3.5D-01, 3.8D-01, -1.9D-04, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413498 10 C s 30 0.400297 6 C s + 13 -0.194037 2 C py 41 -0.169271 10 C s + 40 0.161748 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.173171D-01 + MO Center= 4.0D-02, 4.2D-01, 4.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477059 2 C s 45 -0.285252 10 C s + 43 -0.203762 10 C py 30 -0.202397 6 C s + 6 -0.186603 1 C s 27 -0.150183 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.528788D-01 + MO Center= 4.6D-02, 3.4D-01, 6.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.252889 10 C px 12 0.191014 2 C px + 28 0.186227 6 C py 46 0.163067 10 C px + 49 -0.158342 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.445078D-01 + MO Center= 5.9D-03, 1.1D-01, 8.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.214961 2 C py 27 0.209673 6 C px + 43 -0.202511 10 C py 3 -0.174500 1 C px + 21 0.152442 4 H s 36 0.151591 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.358636D-01 + MO Center= 7.8D-02, -5.3D-01, -6.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.255426 6 C pz 5 0.199050 1 C pz + 33 0.181604 6 C pz 38 -0.177402 9 H s + 39 -0.159053 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.877063D-01 + MO Center= -4.7D-01, -7.9D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306692 1 C pz 9 0.244921 1 C pz + 29 -0.217115 6 C pz 19 -0.209820 3 H s + 20 -0.196986 3 H s 33 -0.174426 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.717612D-01 + MO Center= -5.0D-01, -1.3D-02, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276417 1 C py 8 0.217806 1 C py + 42 0.202289 10 C px 23 -0.172002 5 H s + 21 0.170431 4 H s 24 -0.168401 5 H s + 22 0.157245 4 H s 51 0.154798 12 H s + 52 0.152229 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.615148D-01 + MO Center= 6.4D-01, -3.0D-01, 7.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.264899 6 C py 13 -0.237513 2 C py + 32 0.213150 6 C py 43 0.208822 10 C py + 36 0.184057 8 H s 37 0.184202 8 H s + 35 -0.159051 7 H s 34 -0.150604 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.302113D-01 + MO Center= 4.4D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.291771 2 C px 3 -0.224315 1 C px + 27 -0.219896 6 C px 16 0.205741 2 C px + 7 -0.184857 1 C px 31 -0.173367 6 C px + 42 -0.169537 10 C px 50 0.163686 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.371554D-01 + MO Center= 2.7D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371681 10 C pz 44 0.345385 10 C pz + 18 0.318864 2 C pz 14 0.307343 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.296992D-02 + MO Center= -3.7D-02, 5.6D-01, 4.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.618218 2 C pz 48 -0.619222 10 C pz + 20 0.406462 3 H s 14 0.371503 2 C pz + 39 0.355046 9 H s 44 -0.326682 10 C pz + 6 -0.161340 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.172774D-01 + MO Center= 5.4D-02, -4.4D-01, 8.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244107 1 C s 30 1.182179 6 C s + 24 -0.733036 5 H s 35 -0.661939 7 H s + 39 -0.638327 9 H s 37 -0.620096 8 H s + 22 -0.607137 4 H s 45 0.588328 10 C s + 20 -0.577882 3 H s 52 -0.561478 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.590293D-01 + MO Center= 4.4D-01, -2.3D-01, 1.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.944830 8 H s 35 -0.720521 7 H s + 22 0.708521 4 H s 32 -0.705046 6 C py + 8 -0.691123 1 C py 52 0.688919 12 H s + 24 -0.649628 5 H s 39 -0.571435 9 H s + 45 -0.496864 10 C s 31 -0.486695 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.694092D-01 + MO Center= -3.7D-01, 6.8D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.160500 11 H s 46 0.785208 10 C px + 22 0.734066 4 H s 52 -0.704563 12 H s + 7 0.665982 1 C px 35 0.497767 7 H s + 31 0.408976 6 C px 24 -0.386255 5 H s + 16 0.360646 2 C px 33 -0.359779 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.790791D-01 + MO Center= -1.3D-01, 6.1D-02, -2.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.044089 10 C s 52 -0.879439 12 H s + 20 0.804272 3 H s 39 0.751136 9 H s + 22 0.681951 4 H s 6 -0.651099 1 C s + 33 0.617762 6 C pz 9 0.592031 1 C pz + 35 -0.592279 7 H s 24 -0.532565 5 H s + + Vector 22 Occ=0.000000D+00 E= 1.838046D-01 + MO Center= -1.2D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.744331 1 C s 30 -1.584119 6 C s + 39 1.027002 9 H s 24 -0.909444 5 H s + 20 -0.775773 3 H s 22 -0.666361 4 H s + 37 0.664916 8 H s 35 0.529792 7 H s + 33 0.354005 6 C pz 16 0.310871 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.039024D-01 + MO Center= 6.5D-02, 2.1D-01, 9.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.389930 10 C s 50 -0.919257 11 H s + 30 -0.885985 6 C s 9 -0.703315 1 C pz + 37 0.704266 8 H s 52 -0.701190 12 H s + 35 0.692410 7 H s 20 -0.668521 3 H s + 33 -0.637050 6 C pz 24 0.608677 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.085348D-01 + MO Center= -2.0D-01, -9.5D-01, -1.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.132305 3 H s 9 0.968529 1 C pz + 39 -0.928510 9 H s 35 0.889256 7 H s + 33 -0.848296 6 C pz 24 -0.682117 5 H s + 22 -0.590194 4 H s 30 -0.469509 6 C s + 37 0.469725 8 H s 15 0.340521 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.333523D-01 + MO Center= 1.6D-02, 6.2D-02, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.950794 6 C py 22 0.941082 4 H s + 37 -0.924102 8 H s 50 -0.854100 11 H s + 24 -0.812183 5 H s 35 0.800463 7 H s + 8 -0.769642 1 C py 46 -0.656001 10 C px + 52 0.650871 12 H s 15 -0.586173 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.579354D-01 + MO Center= -1.2D-01, -3.3D-01, 1.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.835641 2 C s 6 -1.142802 1 C s + 31 1.103124 6 C px 30 -1.032188 6 C s + 7 -0.942862 1 C px 45 -0.745588 10 C s + 17 -0.681673 2 C py 8 -0.656724 1 C py + 37 -0.447142 8 H s 47 0.403536 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.442945D-01 + MO Center= 1.4D-01, 2.4D-01, 1.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.287297 2 C px 46 -1.453896 10 C px + 30 -1.177009 6 C s 52 1.180528 12 H s + 6 1.044574 1 C s 50 -1.042277 11 H s + 31 0.998028 6 C px 8 0.945960 1 C py + 32 -0.941361 6 C py 7 0.855224 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.178512D-01 + MO Center= 4.0D-02, 1.2D+00, 3.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079130 2 C py 45 -2.947275 10 C s + 47 2.765430 10 C py 15 2.295160 2 C s + 7 0.890952 1 C px 31 -0.799972 6 C px + 37 0.578395 8 H s 6 0.562983 1 C s + 22 0.528874 4 H s 32 -0.393422 6 C py + + Vector 29 Occ=0.000000D+00 E= 6.526625D-01 + MO Center= -1.1D-01, -4.5D-01, 6.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.602886 6 C px 8 0.583701 1 C py + 27 -0.453249 6 C px 43 0.384173 10 C py + 7 -0.370500 1 C px 21 -0.370227 4 H s + 3 0.360316 1 C px 4 -0.351303 1 C py + 36 -0.335091 8 H s 23 0.292832 5 H s + + + center of mass + -------------- + x = -0.02692388 y = 0.07240226 z = 0.11072899 + + moments of inertia (a.u.) + ------------------ + 198.705342852097 -8.498655761576 17.189781778384 + -8.498655761576 211.577725427954 3.451608550732 + 17.189781778384 3.451608550732 383.230999530930 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.037064 0.451814 0.451814 -0.940693 + 1 0 1 0 -0.204151 -0.565910 -0.565910 0.927668 + 1 0 0 1 -0.134482 -1.510278 -1.510278 2.886075 + + 2 2 0 0 -18.873658 -74.321084 -74.321084 129.768510 + 2 1 1 0 0.155223 -2.682103 -2.682103 5.519429 + 2 1 0 1 -0.071904 5.440864 5.440864 -10.953631 + 2 0 2 0 -19.407619 -69.256592 -69.256592 119.105566 + 2 0 1 1 -0.400784 1.070261 1.070261 -2.541305 + 2 0 0 2 -20.852758 -16.817586 -16.817586 12.782415 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.450627 -1.271852 0.315576 0.001269 -0.002531 -0.002259 + 2 C -0.040982 0.282182 0.329515 0.001263 -0.001496 0.001095 + 3 H -2.799301 -2.056341 -1.587383 -0.002279 -0.002837 -0.002054 + 4 H -4.062817 -0.100291 0.831335 0.004304 0.000497 -0.001374 + 5 H -2.315561 -2.899590 1.593807 0.000667 -0.002768 -0.002160 + 6 C 2.299958 -1.261172 -0.120548 0.000783 -0.000307 0.004022 + 7 H 2.367338 -3.016095 0.981690 0.001437 0.000004 0.006257 + 8 H 4.057961 -0.209310 0.159617 0.001825 -0.001078 0.000036 + 9 H 1.992556 -1.544844 -2.145556 -0.017395 0.019982 0.004629 + 10 C 0.097352 2.775637 0.029643 0.002330 -0.002098 -0.004892 + 11 H -1.555277 3.975381 0.037030 0.001588 -0.003282 0.000447 + 12 H 1.940205 3.629988 -0.309582 0.004207 -0.004084 -0.003746 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36098977383176 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 929.0 + Time prior to 1st pass: 929.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3229415734 -2.77D+02 1.13D-04 2.32D-05 929.5 + d= 0,ls=0.0,diis 2 -156.3229466786 -5.11D-06 3.32D-05 8.75D-07 929.8 + d= 0,ls=0.0,diis 3 -156.3229466559 2.27D-08 1.74D-05 1.29D-06 930.1 + d= 0,ls=0.0,diis 4 -156.3229468217 -1.66D-07 3.56D-06 4.13D-08 930.4 + d= 0,ls=0.0,diis 5 -156.3229468265 -4.73D-09 1.25D-06 4.91D-09 930.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3229468271 -6.78D-10 2.34D-07 8.47D-11 931.0 + d= 0,ls=0.0,diis 7 -156.3229468272 -1.63D-11 5.37D-08 2.64D-12 931.3 + + + Total DFT energy = -156.322946827157 + One electron energy = -447.005575095651 + Coulomb energy = 194.753142137836 + Exchange-Corr. energy = -24.588746831125 + Nuclear repulsion energy = 120.518232961782 + + Numeric. integr. density = 32.000019428881 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009340D+01 + MO Center= 4.4D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985405 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.214194D-01 + MO Center= 1.1D-01, 5.2D-02, 2.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.370368 2 C s 30 0.254664 6 C s + 6 0.192972 1 C s 10 -0.163808 2 C s + 11 0.162853 2 C s 45 0.161038 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.958320D-01 + MO Center= -6.5D-01, -5.0D-01, 1.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558671 1 C s 30 -0.301960 6 C s + 1 -0.182666 1 C s 2 0.172665 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.733519D-01 + MO Center= 3.6D-01, 4.7D-01, 1.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.423097 10 C s 30 0.400913 6 C s + 13 -0.197240 2 C py 41 -0.170483 10 C s + 40 0.163956 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.181417D-01 + MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477753 2 C s 45 -0.285227 10 C s + 30 -0.246091 6 C s 43 -0.185675 10 C py + 6 -0.182199 1 C s 27 -0.165152 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.651420D-01 + MO Center= 2.2D-01, -1.9D-01, 9.2D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.178793 10 C px 29 -0.167336 6 C pz + 28 0.164315 6 C py 12 0.155470 2 C px + 34 -0.155292 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.457785D-01 + MO Center= -1.6D-02, 2.1D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.219802 2 C py 43 -0.220446 10 C py + 27 0.190302 6 C px 3 -0.184728 1 C px + 17 0.156710 2 C py 45 -0.157428 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.324912D-01 + MO Center= -2.4D-01, 2.4D-02, 2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.205162 10 C px 5 0.184256 1 C pz + 29 0.165961 6 C pz 23 0.152692 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.927576D-01 + MO Center= -6.8D-01, -5.1D-01, -9.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.290073 1 C pz 9 0.231677 1 C pz + 19 -0.207744 3 H s 20 -0.195950 3 H s + 29 -0.159398 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.734652D-01 + MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.260475 1 C py 42 0.224500 10 C px + 8 0.204822 1 C py 23 -0.183023 5 H s + 24 -0.178533 5 H s 51 0.166785 12 H s + 46 0.162726 10 C px 52 0.161493 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.564019D-01 + MO Center= 4.5D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.211610 1 C px 28 0.210725 6 C py + 13 -0.201433 2 C py 37 0.198385 8 H s + 36 0.186594 8 H s 32 0.168517 6 C py + 43 0.162850 10 C py 7 0.160688 1 C px + 27 0.158612 6 C px 35 -0.150380 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.240521D-01 + MO Center= 1.8D-01, 6.5D-02, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.270114 2 C px 16 0.204017 2 C px + 27 -0.187515 6 C px 28 0.176257 6 C py + 3 -0.173896 1 C px 29 0.164100 6 C pz + 50 0.152905 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.238744D-01 + MO Center= 1.2D-01, 6.6D-01, -8.0D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377000 10 C pz 44 0.343641 10 C pz + 18 0.314950 2 C pz 14 0.281760 2 C pz + 33 -0.178905 6 C pz 29 -0.173337 6 C pz + 39 0.152040 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.976632D-02 + MO Center= -7.9D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.658527 2 C pz 48 -0.592529 10 C pz + 20 0.449283 3 H s 39 0.391548 9 H s + 14 0.375357 2 C pz 44 -0.306595 10 C pz + 6 -0.211760 1 C s 9 0.161070 1 C pz + 37 -0.159092 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.069894D-01 + MO Center= 3.4D-01, -6.0D-01, -1.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.187257 6 C s 6 0.985167 1 C s + 39 -0.885775 9 H s 35 -0.704346 7 H s + 24 -0.687689 5 H s 20 -0.471051 3 H s + 45 0.447236 10 C s 52 -0.440860 12 H s + 15 0.427973 2 C s 37 -0.419877 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.494259D-01 + MO Center= 2.5D-01, 1.5D-01, 7.2D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.953599 4 H s 37 0.868482 8 H s + 6 -0.842753 1 C s 39 -0.759647 9 H s + 52 0.660904 12 H s 45 -0.591187 10 C s + 33 -0.496916 6 C pz 31 -0.478398 6 C px + 32 -0.459584 6 C py 47 -0.449504 10 C py + + Vector 20 Occ=0.000000D+00 E= 1.655234D-01 + MO Center= 3.2D-01, 7.4D-02, 3.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.966700 11 H s 35 0.933834 7 H s + 39 -0.680357 9 H s 33 -0.653193 6 C pz + 37 -0.651415 8 H s 46 0.604964 10 C px + 32 0.579463 6 C py 52 -0.480538 12 H s + 7 0.404912 1 C px 24 0.350797 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.712323D-01 + MO Center= -4.0D-01, -8.5D-02, 9.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.998856 5 H s 52 0.911963 12 H s + 22 -0.851572 4 H s 30 0.680767 6 C s + 7 -0.648949 1 C px 39 -0.651694 9 H s + 46 -0.539464 10 C px 8 0.535018 1 C py + 45 -0.502973 10 C s 9 -0.415622 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.792210D-01 + MO Center= -5.7D-01, -5.7D-01, -7.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.843365 1 C s 20 -1.110934 3 H s + 24 -0.948112 5 H s 30 -0.942190 6 C s + 45 -0.652955 10 C s 37 0.541883 8 H s + 52 0.520694 12 H s 35 0.504255 7 H s + 22 -0.471404 4 H s 50 0.455986 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.002693D-01 + MO Center= 9.0D-01, 2.5D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.452227 6 C s 45 -1.256783 10 C s + 37 -1.082397 8 H s 35 -0.911107 7 H s + 50 0.908969 11 H s 52 0.719815 12 H s + 33 0.663427 6 C pz 15 -0.459520 2 C s + 17 0.398258 2 C py 39 0.392394 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.093245D-01 + MO Center= -1.1D+00, -4.5D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.323452 3 H s 9 1.179895 1 C pz + 22 -0.928332 4 H s 45 -0.825373 10 C s + 24 -0.652281 5 H s 39 -0.508054 9 H s + 50 0.487525 11 H s 15 0.458771 2 C s + 18 -0.410055 2 C pz 35 0.373762 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.351148D-01 + MO Center= -7.5D-02, 4.9D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.982968 11 H s 32 0.966319 6 C py + 35 0.924666 7 H s 24 -0.879551 5 H s + 22 0.833064 4 H s 8 -0.744870 1 C py + 37 -0.723819 8 H s 46 -0.694437 10 C px + 52 0.610056 12 H s 30 0.559570 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.569930D-01 + MO Center= -2.1D-01, -3.4D-01, 8.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.791286 2 C s 6 -1.192570 1 C s + 31 1.105897 6 C px 7 -0.930699 1 C px + 30 -0.919616 6 C s 8 -0.716401 1 C py + 45 -0.698890 10 C s 17 -0.678720 2 C py + 37 -0.516102 8 H s 47 0.417374 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.383689D-01 + MO Center= 1.9D-01, 3.0D-01, 5.3D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.220863 2 C px 46 -1.442659 10 C px + 30 -1.247181 6 C s 52 1.192101 12 H s + 31 1.056061 6 C px 50 -1.034265 11 H s + 6 0.998764 1 C s 8 0.910417 1 C py + 32 -0.900945 6 C py 7 0.788585 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.048161D-01 + MO Center= 4.1D-02, 1.1D+00, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.989074 2 C py 45 -2.924050 10 C s + 47 2.649686 10 C py 15 2.287214 2 C s + 7 0.848562 1 C px 31 -0.736577 6 C px + 6 0.555707 1 C s 37 0.553333 8 H s + 48 -0.530787 10 C pz 22 0.434971 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.490620D-01 + MO Center= -6.0D-02, -5.7D-01, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.694040 6 C px 8 0.579015 1 C py + 27 -0.445566 6 C px 7 -0.430207 1 C px + 3 0.421503 1 C px 21 -0.350782 4 H s + 43 0.343559 10 C py 15 0.332450 2 C s + 36 -0.333869 8 H s 4 -0.305443 1 C py + + + center of mass + -------------- + x = -0.03610210 y = 0.09861379 z = 0.12767820 + + moments of inertia (a.u.) + ------------------ + 196.160545591778 -11.379364626879 14.133915468152 + -11.379364626879 210.059166291348 8.621075817913 + 14.133915468152 8.621075817913 379.356098427709 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.080379 0.648180 0.648180 -1.376739 + 1 0 1 0 -0.210306 -1.109265 -1.109265 2.008225 + 1 0 0 1 -0.102085 -1.767891 -1.767891 3.433697 + + 2 2 0 0 -18.971069 -73.693828 -73.693828 128.416588 + 2 1 1 0 0.331328 -3.721880 -3.721880 7.775087 + 2 1 0 1 0.180332 4.497176 4.497176 -8.814019 + 2 0 2 0 -19.715696 -68.495581 -68.495581 117.275467 + 2 0 1 1 -0.690287 2.572400 2.572400 -5.835088 + 2 0 0 2 -20.984538 -16.821312 -16.821312 12.658087 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.444757 -1.283149 0.317559 0.002311 -0.004502 -0.005185 + 2 C -0.050945 0.302683 0.401447 0.007778 -0.009922 -0.013659 + 3 H -2.899966 -1.929987 -1.618161 -0.004811 -0.004219 -0.003208 + 4 H -4.004560 -0.128853 0.989891 0.007780 0.001481 -0.001678 + 5 H -2.265621 -2.995235 1.473687 0.000870 -0.003241 -0.002408 + 6 C 2.305478 -1.210796 -0.054227 0.006843 -0.008860 0.013964 + 7 H 2.352248 -3.063129 0.926396 0.004093 -0.005059 0.021794 + 8 H 4.074230 -0.199163 0.301023 0.003894 -0.001970 0.000225 + 9 H 1.638347 -0.803478 -2.055487 -0.043912 0.051229 0.005295 + 10 C 0.083310 2.779969 -0.043685 0.004675 -0.004152 -0.017082 + 11 H -1.567474 3.959546 0.025058 0.004615 -0.006831 0.004818 + 12 H 1.937542 3.636278 -0.335278 0.005865 -0.003955 -0.002877 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32294682715661 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 931.9 + Time prior to 1st pass: 931.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.945D+05 #integrals = 8.823D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2318795654 -2.77D+02 1.71D-04 2.94D-05 932.6 + d= 0,ls=0.0,diis 2 -156.2318864556 -6.89D-06 4.26D-05 1.35D-06 932.9 + d= 0,ls=0.0,diis 3 -156.2318863727 8.29D-08 2.44D-05 2.30D-06 933.2 + d= 0,ls=0.0,diis 4 -156.2318866602 -2.87D-07 7.36D-06 1.04D-07 933.5 + d= 0,ls=0.0,diis 5 -156.2318866724 -1.22D-08 2.78D-06 1.72D-08 933.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2318866749 -2.56D-09 5.57D-07 6.37D-10 934.1 + d= 0,ls=0.0,diis 7 -156.2318866750 -9.67D-11 2.23D-07 3.22D-11 934.4 + + + Total DFT energy = -156.231886675023 + One electron energy = -446.361128613368 + Coulomb energy = 194.335165887842 + Exchange-Corr. energy = -24.530533622336 + Nuclear repulsion energy = 120.324609672840 + + Numeric. integr. density = 31.999984780670 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009022D+01 + MO Center= 4.6D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985554 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.430546D-01 + MO Center= 1.2D-01, 5.8D-02, -3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449979 2 C s 30 0.187625 6 C s + 10 -0.173425 2 C s 6 0.167602 1 C s + 11 0.163754 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.036839D-01 + MO Center= -8.0D-01, -4.6D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574691 1 C s 30 -0.203425 6 C s + 1 -0.188551 1 C s 2 0.178675 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661228D-01 + MO Center= 4.3D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412928 10 C s 30 0.404604 6 C s + 13 -0.200722 2 C py 41 -0.161684 10 C s + 40 0.157910 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.306082D-01 + MO Center= 4.7D-01, 1.2D-01, 8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.461284 2 C s 30 -0.326183 6 C s + 45 -0.302343 10 C s 6 -0.164286 1 C s + 27 -0.160355 6 C px 43 -0.150072 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.762340D-01 + MO Center= -1.3D-01, -1.5D-01, 4.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.178556 2 C px 42 0.170673 10 C px + 15 -0.165355 2 C s 28 0.154941 6 C py + 3 -0.152241 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.495459D-01 + MO Center= -5.5D-02, 1.2D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207173 2 C py 43 -0.199689 10 C py + 27 0.193260 6 C px 45 -0.184173 10 C s + 4 0.181602 1 C py 17 0.166033 2 C py + 3 -0.156461 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.319911D-01 + MO Center= -6.2D-01, -2.2D-01, 4.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280683 1 C pz 9 0.220953 1 C pz + 19 -0.155721 3 H s 42 0.151479 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.839987D-01 + MO Center= -5.5D-01, -3.8D-04, 6.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233693 10 C py 13 0.226143 2 C py + 4 -0.205300 1 C py 21 -0.176272 4 H s + 22 -0.171896 4 H s 8 -0.162519 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.760766D-01 + MO Center= 1.0D-01, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245926 10 C px 4 0.181192 1 C py + 28 -0.180784 6 C py 46 0.179508 10 C px + 51 0.150919 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.599039D-01 + MO Center= 1.8D-01, -1.4D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.212841 1 C px 7 0.166903 1 C px + 37 0.166715 8 H s 28 0.161535 6 C py + 13 -0.156986 2 C py 12 -0.152301 2 C px + 36 0.152765 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.394016D-01 + MO Center= 1.1D-01, -4.3D-02, -3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.237846 2 C px 39 -0.191930 9 H s + 27 -0.176968 6 C px 16 0.176030 2 C px + 14 0.172265 2 C pz 28 0.154205 6 C py + + Vector 16 Occ=2.000000D+00 E=-1.758411D-01 + MO Center= 5.2D-01, 4.3D-01, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.429366 10 C pz 33 0.392197 6 C pz + 44 -0.340674 10 C pz 29 0.293175 6 C pz + 18 -0.192983 2 C pz 30 -0.175980 6 C s + 39 -0.172390 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.274526D-02 + MO Center= 1.5D-01, 4.0D-01, -5.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.661819 2 C pz 48 -0.549268 10 C pz + 30 0.368148 6 C s 14 0.361552 2 C pz + 20 0.338977 3 H s 33 -0.323644 6 C pz + 44 -0.295865 10 C pz 45 0.272924 10 C s + 29 -0.188461 6 C pz 35 -0.168352 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.432289D-02 + MO Center= 5.3D-01, -2.5D-01, -7.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.227668 9 H s 30 -0.581038 6 C s + 33 0.428838 6 C pz 18 0.404555 2 C pz + 20 0.387865 3 H s 6 -0.315217 1 C s + 15 -0.290615 2 C s 38 0.243546 9 H s + 35 0.235835 7 H s 29 0.214228 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.287754D-01 + MO Center= -3.4D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.388825 1 C s 22 -0.858300 4 H s + 24 -0.851696 5 H s 37 -0.650058 8 H s + 52 -0.650798 12 H s 45 0.595987 10 C s + 30 0.542394 6 C s 47 0.503849 10 C py + 50 -0.489006 11 H s 35 -0.479137 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.611595D-01 + MO Center= 1.9D-01, -6.9D-01, 3.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.102561 7 H s 32 0.827932 6 C py + 37 -0.795165 8 H s 8 0.757086 1 C py + 24 0.744478 5 H s 22 -0.674490 4 H s + 6 0.587239 1 C s 15 -0.426705 2 C s + 33 -0.363086 6 C pz 50 0.344339 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.646263D-01 + MO Center= -7.5D-01, 1.8D-01, 2.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.936923 4 H s 24 -0.904976 5 H s + 50 0.881553 11 H s 7 0.794649 1 C px + 52 -0.746676 12 H s 46 0.697140 10 C px + 8 -0.519696 1 C py 6 0.478178 1 C s + 30 -0.396216 6 C s 16 0.355292 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.766726D-01 + MO Center= -2.5D-01, -2.1D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.627227 1 C s 20 -1.156377 3 H s + 52 0.794189 12 H s 30 -0.776204 6 C s + 37 0.744844 8 H s 45 -0.715928 10 C s + 24 -0.643185 5 H s 22 -0.534384 4 H s + 35 0.420188 7 H s 31 -0.409032 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.987933D-01 + MO Center= 7.1D-01, -1.2D-01, 1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.716277 6 C s 37 -1.005123 8 H s + 45 -0.988524 10 C s 35 -0.962205 7 H s + 50 0.700301 11 H s 52 0.651092 12 H s + 15 -0.647376 2 C s 20 -0.612172 3 H s + 9 -0.529763 1 C pz 22 0.401444 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.060334D-01 + MO Center= -9.1D-01, 1.7D-01, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.384523 10 C s 20 -1.179267 3 H s + 9 -1.080623 1 C pz 50 -0.862954 11 H s + 22 0.770467 4 H s 24 0.667239 5 H s + 52 -0.664770 12 H s 15 -0.455618 2 C s + 18 0.436848 2 C pz 39 0.380625 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.406747D-01 + MO Center= -3.1D-01, 5.1D-02, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.464064 2 C s 7 -0.974607 1 C px + 6 -0.937092 1 C s 50 0.933259 11 H s + 30 -0.797068 6 C s 45 -0.755527 10 C s + 31 0.732675 6 C px 46 0.694627 10 C px + 24 0.575561 5 H s 32 -0.534867 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.440021D-01 + MO Center= 2.1D-01, -1.1D-01, 2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.347699 2 C s 35 1.004582 7 H s + 37 -1.000361 8 H s 8 -0.926206 1 C py + 32 0.797500 6 C py 22 0.775315 4 H s + 6 -0.743071 1 C s 52 0.675327 12 H s + 50 -0.651371 11 H s 31 0.620343 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.440180D-01 + MO Center= 3.1D-01, 1.7D-01, 7.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.312396 2 C px 30 -1.356096 6 C s + 46 -1.337000 10 C px 32 -1.201314 6 C py + 15 1.088117 2 C s 31 1.046773 6 C px + 52 1.016156 12 H s 50 -0.999399 11 H s + 6 0.943933 1 C s 7 0.854650 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.946822D-01 + MO Center= 1.4D-01, 9.2D-01, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.826514 2 C py 45 -2.429875 10 C s + 47 2.345294 10 C py 15 1.560829 2 C s + 31 -1.152224 6 C px 37 0.742971 8 H s + 7 0.704900 1 C px 30 0.677950 6 C s + 52 -0.493390 12 H s 48 -0.490897 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.445144D-01 + MO Center= -1.6D-01, -4.2D-01, 2.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.513379 1 C px 8 -0.469883 1 C py + 31 -0.447236 6 C px 3 -0.444767 1 C px + 47 0.443154 10 C py 43 -0.405872 10 C py + 27 0.385619 6 C px 21 0.365428 4 H s + 32 -0.351541 6 C py 39 0.325245 9 H s + + + center of mass + -------------- + x = -0.01534250 y = 0.07304360 z = 0.11010933 + + moments of inertia (a.u.) + ------------------ + 195.972917630902 -10.505892363527 7.467683287139 + -10.505892363527 212.363484646856 18.909545792732 + 7.467683287139 18.909545792732 381.266563583034 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.257113 0.384623 0.384623 -1.026359 + 1 0 1 0 -0.239319 -0.919849 -0.919849 1.600379 + 1 0 0 1 -0.058285 -1.545780 -1.545780 3.033275 + + 2 2 0 0 -19.262751 -74.153280 -74.153280 129.043809 + 2 1 1 0 0.738670 -3.574931 -3.574931 7.888532 + 2 1 0 1 0.170919 2.450698 2.450698 -4.730476 + 2 0 2 0 -20.393649 -68.554008 -68.554008 116.714366 + 2 0 1 1 -0.707463 5.663538 5.663538 -12.034540 + 2 0 0 2 -21.137683 -16.907894 -16.907894 12.678105 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.440543 -1.296120 0.308395 0.001709 -0.003729 -0.003131 + 2 C 0.017458 0.219398 0.296505 0.012935 -0.021614 -0.004578 + 3 H -2.980190 -1.908436 -1.605627 -0.003384 -0.001979 -0.002556 + 4 H -3.944034 -0.096000 1.039729 0.004188 0.000746 -0.001695 + 5 H -2.271165 -3.000180 1.470578 -0.000309 -0.002250 -0.001807 + 6 C 2.364496 -1.264827 0.125247 0.003222 -0.005635 0.026831 + 7 H 2.394655 -3.134343 1.039112 0.003931 -0.003837 0.019842 + 8 H 4.112921 -0.200469 0.291806 0.001400 -0.000656 -0.002168 + 9 H 1.126186 -0.116340 -2.033799 -0.042096 0.057420 -0.011362 + 10 C 0.087859 2.758498 -0.206717 0.007096 -0.008108 -0.027015 + 11 H -1.571539 3.891775 0.016864 0.007145 -0.006531 0.007450 + 12 H 1.931184 3.662683 -0.325968 0.004163 -0.003826 0.000190 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23188667502274 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 935.0 + Time prior to 1st pass: 935.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.944D+05 #integrals = 8.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2299125829 -2.77D+02 1.69D-04 2.85D-05 935.7 + d= 0,ls=0.0,diis 2 -156.2299196803 -7.10D-06 4.43D-05 1.47D-06 936.0 + d= 0,ls=0.0,diis 3 -156.2299196363 4.40D-08 2.26D-05 2.26D-06 936.3 + d= 0,ls=0.0,diis 4 -156.2299199156 -2.79D-07 6.91D-06 7.13D-08 936.6 + d= 0,ls=0.0,diis 5 -156.2299199229 -7.25D-09 3.13D-06 2.17D-08 936.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2299199261 -3.22D-09 6.39D-07 9.58D-10 937.2 + d= 0,ls=0.0,diis 7 -156.2299199262 -1.45D-10 2.01D-07 3.16D-11 937.5 + + + Total DFT energy = -156.229919926243 + One electron energy = -446.316798685964 + Coulomb energy = 194.310924854884 + Exchange-Corr. energy = -24.529909183588 + Nuclear repulsion energy = 120.305863088425 + + Numeric. integr. density = 31.999979736369 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009047D+01 + MO Center= 1.3D+00, -6.8D-01, 2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985558 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.435504D-01 + MO Center= 1.1D-01, 8.3D-02, -3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452313 2 C s 45 0.184927 10 C s + 10 -0.173721 2 C s 6 0.167495 1 C s + 11 0.163908 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.038879D-01 + MO Center= -8.4D-01, -4.1D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574816 1 C s 45 -0.200247 10 C s + 1 -0.188661 1 C s 2 0.178811 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.659329D-01 + MO Center= 5.5D-01, 2.0D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412078 6 C s 45 -0.404530 10 C s + 13 -0.176315 2 C py 26 0.161238 6 C s + 25 -0.157541 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.310055D-01 + MO Center= 3.4D-01, 3.7D-01, 4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460597 2 C s 45 -0.327722 10 C s + 30 -0.303679 6 C s 43 -0.184524 10 C py + 6 -0.163448 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.764398D-01 + MO Center= -2.1D-01, -2.1D-02, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.186916 1 C px 15 0.166793 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.496467D-01 + MO Center= 4.7D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.222086 1 C py 27 0.199817 6 C px + 30 0.183901 6 C s 42 -0.163678 10 C px + 8 0.157996 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.322289D-01 + MO Center= -5.3D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.261109 1 C pz 9 0.206493 1 C pz + 28 0.176589 6 C py 19 -0.156156 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.836358D-01 + MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.188899 1 C pz 27 0.180933 6 C px + 23 0.177933 5 H s 24 0.173639 5 H s + 28 -0.166472 6 C py 12 -0.164980 2 C px + 43 -0.161273 10 C py 9 0.153770 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.761569D-01 + MO Center= 1.7D-01, 8.5D-02, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.230793 10 C px 28 0.214468 6 C py + 4 -0.189078 1 C py 46 -0.174045 10 C px + 32 0.159223 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.602815D-01 + MO Center= -4.7D-02, 2.5D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.223510 2 C px 3 0.220624 1 C px + 42 0.201577 10 C px 7 0.176207 1 C px + 27 0.172702 6 C px 52 0.162989 12 H s + 46 0.159698 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.402483D-01 + MO Center= 1.3D-02, 1.1D-01, -6.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254501 2 C py 43 -0.196611 10 C py + 39 -0.191575 9 H s 17 0.188769 2 C py + 44 0.174382 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.742280D-01 + MO Center= 6.5D-01, 2.2D-01, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.424927 6 C pz 48 -0.399281 10 C pz + 29 0.329982 6 C pz 44 -0.309737 10 C pz + 18 0.209541 2 C pz 45 0.174616 10 C s + 39 0.168368 9 H s 14 0.152441 2 C pz + + Vector 17 Occ=0.000000D+00 E= 2.183588D-02 + MO Center= 4.3D-01, 2.2D-02, -2.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.599774 2 C pz 33 -0.542899 6 C pz + 45 0.429818 10 C s 48 -0.378640 10 C pz + 14 0.333793 2 C pz 29 -0.294744 6 C pz + 30 0.292951 6 C s 20 0.291155 3 H s + 44 -0.217886 10 C pz 50 -0.189405 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.313982D-02 + MO Center= 1.4D-01, 3.3D-01, -8.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.228239 9 H s 45 -0.514582 10 C s + 18 0.494301 2 C pz 20 0.426893 3 H s + 48 0.367661 10 C pz 6 -0.316772 1 C s + 15 -0.307089 2 C s 38 0.236728 9 H s + 14 0.222220 2 C pz 50 0.203719 11 H s + + Vector 19 Occ=0.000000D+00 E= 1.285590D-01 + MO Center= -3.5D-01, -1.5D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.389355 1 C s 24 -0.862043 5 H s + 22 -0.852537 4 H s 37 -0.647444 8 H s + 52 -0.645785 12 H s 30 0.593990 6 C s + 45 0.547989 10 C s 47 0.531664 10 C py + 35 -0.488807 7 H s 50 -0.486126 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.613980D-01 + MO Center= -5.4D-01, 5.7D-01, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.094666 11 H s 46 0.865281 10 C px + 52 -0.796606 12 H s 22 0.750671 4 H s + 7 0.699234 1 C px 24 -0.681395 5 H s + 6 0.592877 1 C s 15 -0.434736 2 C s + 8 -0.415082 1 C py 35 0.341298 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.644434D-01 + MO Center= -3.0D-01, -6.4D-01, 4.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.927067 1 C py 24 0.925005 5 H s + 22 -0.915367 4 H s 35 0.887951 7 H s + 37 -0.733385 8 H s 32 0.669827 6 C py + 6 0.512504 1 C s 45 -0.397182 10 C s + 15 -0.334617 2 C s 17 0.286422 2 C py + + Vector 22 Occ=0.000000D+00 E= 1.766339D-01 + MO Center= -2.8D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.621208 1 C s 20 -1.155993 3 H s + 37 0.807471 8 H s 45 -0.766800 10 C s + 52 0.744956 12 H s 30 -0.719269 6 C s + 22 -0.624482 4 H s 24 -0.548862 5 H s + 31 -0.451894 6 C px 50 0.415476 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.990943D-01 + MO Center= 2.5D-01, 7.1D-01, 2.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.724787 10 C s 52 -1.006861 12 H s + 30 -0.994586 6 C s 50 -0.967950 11 H s + 35 0.699190 7 H s 37 0.657869 8 H s + 15 -0.636238 2 C s 20 -0.604649 3 H s + 9 -0.558855 1 C pz 17 -0.397883 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.058417D-01 + MO Center= -3.3D-01, -8.6D-01, 2.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.385582 6 C s 20 -1.181834 3 H s + 9 -1.088114 1 C pz 35 -0.861214 7 H s + 24 0.772754 5 H s 22 0.664609 4 H s + 37 -0.661358 8 H s 15 -0.469814 2 C s + 18 0.392051 2 C pz 39 0.388370 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.402166D-01 + MO Center= -1.7D-01, -2.3D-01, 2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.520496 2 C s 6 -0.970281 1 C s + 35 0.903408 7 H s 47 0.865264 10 C py + 8 -0.801133 1 C py 45 -0.798637 10 C s + 30 -0.769525 6 C s 7 -0.636789 1 C px + 31 0.619112 6 C px 22 0.547566 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.443730D-01 + MO Center= 8.6D-03, 3.2D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.232434 2 C s 46 1.036380 10 C px + 50 1.026462 11 H s 52 -1.008857 12 H s + 7 -0.864268 1 C px 24 0.773437 5 H s + 35 -0.693729 7 H s 37 0.695808 8 H s + 6 -0.687890 1 C s 32 -0.658903 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.443241D-01 + MO Center= 2.9D-01, 2.1D-01, 6.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.730114 2 C py 16 1.538099 2 C px + 47 1.485929 10 C py 32 -1.433307 6 C py + 45 -1.355687 10 C s 7 1.137876 1 C px + 15 1.111901 2 C s 37 1.007990 8 H s + 35 -0.997038 7 H s 6 0.940526 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.944749D-01 + MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.400911 6 C s 16 2.242516 2 C px + 31 2.188928 6 C px 17 -1.763058 2 C py + 15 1.516973 2 C s 32 -0.986168 6 C py + 47 -0.855461 10 C py 8 0.826174 1 C py + 46 -0.806299 10 C px 52 0.749357 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.445976D-01 + MO Center= -4.4D-01, 8.5D-02, -5.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622378 1 C py 46 -0.537871 10 C px + 4 -0.483112 1 C py 42 0.403769 10 C px + 31 0.394092 6 C px 23 0.367756 5 H s + 27 -0.360221 6 C px 9 -0.355806 1 C pz + 39 0.325379 9 H s 49 -0.282464 11 H s + + + center of mass + -------------- + x = 0.02168501 y = 0.00884577 z = 0.11949317 + + moments of inertia (a.u.) + ------------------ + 196.387758266573 -11.870676812063 -1.137483266331 + -11.870676812063 216.694724403898 33.654147893896 + -1.137483266331 33.654147893896 377.021246862069 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.332916 -0.095641 -0.095641 -0.141634 + 1 0 1 0 -0.118622 -0.093801 -0.093801 0.068981 + 1 0 0 1 -0.080798 -1.670227 -1.670227 3.259656 + + 2 2 0 0 -19.306807 -73.990719 -73.990719 128.674630 + 2 1 1 0 0.680888 -4.086513 -4.086513 8.853914 + 2 1 0 1 -0.436957 -0.290227 -0.290227 0.143497 + 2 0 2 0 -20.062554 -67.317696 -67.317696 114.572838 + 2 0 1 1 0.313825 10.386877 10.386877 -20.459930 + 2 0 0 2 -21.447042 -18.344770 -18.344770 15.242497 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.427198 -1.319401 0.311382 -0.001858 0.002479 -0.003881 + 2 C 0.137785 0.008906 0.321799 -0.010822 0.020034 -0.009756 + 3 H -2.986932 -1.897199 -1.606997 -0.002968 -0.002336 -0.002415 + 4 H -3.919856 -0.084038 1.038157 -0.001832 0.000342 -0.002204 + 5 H -2.293713 -3.013658 1.472523 0.002850 0.002634 -0.001970 + 6 C 2.379686 -1.292454 0.406318 0.000032 0.003816 -0.028328 + 7 H 2.438930 -3.191298 1.100541 -0.002422 0.010571 0.004986 + 8 H 4.120344 -0.207167 0.261941 -0.001180 0.005377 -0.001250 + 9 H 0.742370 0.556225 -2.133203 0.027114 -0.063404 0.006749 + 10 C 0.137923 2.674576 -0.466022 -0.006152 0.010888 0.023223 + 11 H -1.541090 3.813940 -0.020066 -0.003179 0.008857 0.017241 + 12 H 1.929139 3.662416 -0.294100 0.000418 0.000742 -0.002395 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.22991992624270 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 938.1 + Time prior to 1st pass: 938.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.851D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3210675752 -2.77D+02 1.30D-04 2.98D-05 938.8 + d= 0,ls=0.0,diis 2 -156.3210738428 -6.27D-06 4.49D-05 1.69D-06 939.1 + d= 0,ls=0.0,diis 3 -156.3210737691 7.37D-08 2.42D-05 2.53D-06 939.4 + d= 0,ls=0.0,diis 4 -156.3210740944 -3.25D-07 4.73D-06 8.85D-08 939.7 + d= 0,ls=0.0,diis 5 -156.3210741051 -1.07D-08 1.41D-06 5.03D-09 940.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3210741058 -7.24D-10 2.71D-07 1.18D-10 940.3 + d= 0,ls=0.0,diis 7 -156.3210741058 -1.98D-11 1.02D-07 8.74D-12 940.6 + + + Total DFT energy = -156.321074105819 + One electron energy = -446.970365769484 + Coulomb energy = 194.732639112036 + Exchange-Corr. energy = -24.586744976722 + Nuclear repulsion energy = 120.503397528351 + + Numeric. integr. density = 32.000019484162 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009332D+01 + MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985410 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.219033D-01 + MO Center= 8.9D-02, 8.9D-02, 1.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.371999 2 C s 45 0.254253 10 C s + 6 0.191921 1 C s 10 -0.163943 2 C s + 11 0.162731 2 C s 30 0.160039 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.959823D-01 + MO Center= -7.9D-01, -2.7D-01, 7.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559451 1 C s 45 -0.299765 10 C s + 1 -0.182925 1 C s 2 0.172917 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.732324D-01 + MO Center= 5.7D-01, 9.3D-02, 7.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423365 6 C s 45 -0.400398 10 C s + 26 0.170592 6 C s 25 -0.164071 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.184367D-01 + MO Center= 3.3D-01, 8.8D-02, 9.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476908 2 C s 30 -0.284992 6 C s + 45 -0.248812 10 C s 6 -0.181405 1 C s + 43 -0.180994 10 C py 27 -0.169123 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.655884D-01 + MO Center= -5.7D-02, 2.9D-01, -6.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.180249 10 C py 49 0.154648 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.459235D-01 + MO Center= 1.5D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207986 1 C py 42 -0.193091 10 C px + 12 -0.189437 2 C px 27 0.180880 6 C px + 30 0.158341 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.321372D-01 + MO Center= -1.3D-01, -2.1D-01, 6.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.210398 6 C py 44 0.168271 10 C pz + 21 0.153806 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.926841D-01 + MO Center= -7.8D-01, -3.3D-01, -1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.309403 1 C pz 9 0.246663 1 C pz + 19 -0.206950 3 H s 20 -0.195274 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735444D-01 + MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207226 1 C py 27 -0.193288 6 C px + 3 -0.183982 1 C px 21 0.181532 4 H s + 22 0.176892 4 H s 36 -0.166797 8 H s + 8 0.165820 1 C py 37 -0.161363 8 H s + 42 0.161395 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.564483D-01 + MO Center= -8.5D-02, 5.8D-01, -1.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.250294 10 C px 12 0.242509 2 C px + 3 -0.203484 1 C px 46 -0.201969 10 C px + 52 -0.197698 12 H s 51 -0.185610 12 H s + 27 -0.161673 6 C px 7 -0.160116 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.240685D-01 + MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.298126 2 C py 44 0.223120 10 C pz + 17 0.218229 2 C py 43 -0.205744 10 C py + 48 0.183950 10 C pz 47 -0.155229 10 C py + 4 -0.154423 1 C py 35 0.151583 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.229955D-01 + MO Center= 6.2D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.370868 6 C pz 29 0.336178 6 C pz + 18 0.329529 2 C pz 14 0.287782 2 C pz + 48 -0.187780 10 C pz 44 -0.184116 10 C pz + 39 0.153712 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.978848D-02 + MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.637996 2 C pz 33 -0.583822 6 C pz + 20 0.448982 3 H s 39 0.391371 9 H s + 14 0.368346 2 C pz 29 -0.294579 6 C pz + 6 -0.211065 1 C s 9 0.172594 1 C pz + 52 -0.159359 12 H s 32 -0.153348 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.060847D-01 + MO Center= -3.1D-01, 5.8D-01, -3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.186271 10 C s 6 0.965615 1 C s + 39 -0.905875 9 H s 50 -0.700969 11 H s + 22 -0.676686 4 H s 20 -0.467541 3 H s + 30 0.437889 6 C s 37 -0.428919 8 H s + 48 -0.428938 10 C pz 15 0.426471 2 C s + + Vector 19 Occ=0.000000D+00 E= 1.486716D-01 + MO Center= 2.5D-01, 1.1D-01, 1.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.962024 5 H s 6 -0.874254 1 C s + 52 0.860070 12 H s 39 -0.766805 9 H s + 37 0.659460 8 H s 30 -0.597284 6 C s + 46 -0.547749 10 C px 48 -0.529240 10 C pz + 31 -0.451045 6 C px 35 0.443075 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.651711D-01 + MO Center= 2.0D-01, 3.1D-01, 7.8D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.956167 11 H s 35 0.945567 7 H s + 46 0.769482 10 C px 52 -0.669926 12 H s + 39 -0.662102 9 H s 32 0.573598 6 C py + 48 -0.527529 10 C pz 37 -0.484698 8 H s + 7 0.481889 1 C px 22 0.364682 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.710977D-01 + MO Center= -3.3D-01, -2.6D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.025673 4 H s 8 -0.906329 1 C py + 37 0.896448 8 H s 24 -0.848620 5 H s + 45 0.685816 10 C s 39 -0.639164 9 H s + 47 -0.489050 10 C py 30 -0.473395 6 C s + 32 -0.449368 6 C py 20 -0.347594 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.790915D-01 + MO Center= -7.6D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.836882 1 C s 20 -1.121724 3 H s + 22 -0.923276 4 H s 45 -0.911591 10 C s + 30 -0.669681 6 C s 37 0.552491 8 H s + 52 0.539699 12 H s 50 0.508520 11 H s + 24 -0.487963 5 H s 35 0.447099 7 H s + + Vector 23 Occ=0.000000D+00 E= 1.999817D-01 + MO Center= 6.7D-01, 6.8D-01, 1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.461696 10 C s 30 -1.266493 6 C s + 52 -1.081099 12 H s 35 0.914017 7 H s + 50 -0.907597 11 H s 37 0.728022 8 H s + 48 0.590391 10 C pz 15 -0.454178 2 C s + 17 -0.451285 2 C py 39 0.373332 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092053D-01 + MO Center= -9.4D-01, -7.2D-01, -1.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.324162 3 H s 9 1.217824 1 C pz + 24 -0.930761 5 H s 30 -0.823304 6 C s + 22 -0.649537 4 H s 39 -0.506237 9 H s + 35 0.487044 7 H s 15 0.468406 2 C s + 18 -0.404409 2 C pz 50 0.377304 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.350109D-01 + MO Center= -3.3D-02, -2.5D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.990467 7 H s 50 -0.918169 11 H s + 22 0.880530 4 H s 24 -0.823675 5 H s + 46 -0.821950 10 C px 8 -0.770741 1 C py + 52 0.713645 12 H s 32 0.610786 6 C py + 37 -0.602877 8 H s 47 0.577295 10 C py + + Vector 26 Occ=0.000000D+00 E= 2.565503D-01 + MO Center= -4.2D-01, 3.0D-02, 3.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.780118 2 C s 6 -1.192915 1 C s + 7 -1.081505 1 C px 47 0.979378 10 C py + 45 -0.904780 10 C s 30 -0.690188 6 C s + 16 -0.677893 2 C px 52 -0.528739 12 H s + 46 0.492561 10 C px 8 -0.451012 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.382427D-01 + MO Center= 3.4D-01, 3.5D-02, 4.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.820618 2 C py 47 1.319557 10 C py + 32 -1.302317 6 C py 45 -1.251897 10 C s + 16 1.198394 2 C px 37 1.191504 8 H s + 7 1.170103 1 C px 35 -1.033584 7 H s + 6 0.995772 1 C s 31 -0.575258 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.047866D-01 + MO Center= 9.7D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.916574 6 C s 16 2.688287 2 C px + 31 2.360620 6 C px 15 2.280599 2 C s + 17 -1.342805 2 C py 32 -1.313872 6 C py + 8 0.864048 1 C py 46 -0.744721 10 C px + 6 0.552651 1 C s 52 0.555185 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.487259D-01 + MO Center= -5.3D-01, 2.5D-01, -8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.613675 1 C py 47 -0.552774 10 C py + 4 -0.490019 1 C py 46 -0.451446 10 C px + 42 0.392821 10 C px 23 0.351605 5 H s + 51 0.332490 12 H s 27 -0.329863 6 C px + 15 -0.328149 2 C s 9 -0.322486 1 C pz + + + center of mass + -------------- + x = 0.03197796 y = -0.01847774 z = 0.14557724 + + moments of inertia (a.u.) + ------------------ + 195.194273892351 -13.798250519367 -5.973124218830 + -13.798250519367 221.787606112154 42.943199408104 + -5.973124218830 42.943199408104 368.861359358670 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.209066 -0.117171 -0.117171 0.025276 + 1 0 1 0 0.011758 0.192753 0.192753 -0.373749 + 1 0 0 1 -0.131988 -1.970594 -1.970594 3.809200 + + 2 2 0 0 -19.105763 -73.566464 -73.566464 128.027164 + 2 1 1 0 0.340671 -4.772490 -4.772490 9.885651 + 2 1 0 1 -0.330878 -1.683460 -1.683460 3.036041 + 2 0 2 0 -19.313467 -65.305292 -65.305292 111.297117 + 2 0 1 1 0.161748 13.251869 13.251869 -26.341991 + 2 0 0 2 -21.267000 -20.127009 -20.127009 18.987018 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.418774 -1.326877 0.323845 -0.002056 0.002997 -0.006386 + 2 C 0.161282 -0.068401 0.455516 -0.002811 0.009131 -0.017665 + 3 H -2.961912 -1.822577 -1.633400 -0.005742 -0.002711 -0.003323 + 4 H -3.913350 -0.081600 1.041338 -0.002012 0.001637 -0.003177 + 5 H -2.345923 -3.058859 1.424948 0.005443 0.005429 -0.002277 + 6 C 2.375088 -1.270594 0.570458 0.001350 0.002036 -0.018467 + 7 H 2.496104 -3.219796 1.125859 -0.003772 0.008250 0.002780 + 8 H 4.105838 -0.194475 0.249081 0.000170 0.006160 -0.004356 + 9 H 0.436634 1.317002 -2.371607 0.019815 -0.062643 0.022056 + 10 C 0.179276 2.555132 -0.623732 -0.005910 0.014380 0.011919 + 11 H -1.484983 3.718986 -0.103753 -0.004972 0.010852 0.019611 + 12 H 1.911636 3.632005 -0.279785 0.000496 0.004482 -0.000715 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32107410581898 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 941.2 + Time prior to 1st pass: 941.2 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.928D+05 #integrals = 8.818D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3606183779 -2.76D+02 1.09D-04 2.57D-05 942.0 + d= 0,ls=0.0,diis 2 -156.3606235277 -5.15D-06 2.55D-05 8.34D-07 942.3 + d= 0,ls=0.0,diis 3 -156.3606235604 -3.27D-08 1.14D-05 8.22D-07 942.6 + d= 0,ls=0.0,diis 4 -156.3606236638 -1.03D-07 1.94D-06 5.81D-09 942.8 + d= 0,ls=0.0,diis 5 -156.3606236640 -1.99D-10 1.09D-06 4.53D-09 943.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3606236646 -5.90D-10 2.46D-07 1.55D-10 943.4 + d= 0,ls=0.0,diis 7 -156.3606236646 -2.23D-11 1.06D-07 9.13D-12 943.7 + + + Total DFT energy = -156.360623664585 + One electron energy = -446.074984252528 + Coulomb energy = 194.312570726567 + Exchange-Corr. energy = -24.601224273017 + Nuclear repulsion energy = 120.003014134393 + + Numeric. integr. density = 31.999980088857 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009823D+01 + MO Center= 1.3D+00, -6.6D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985203 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.091687D-01 + MO Center= 6.1D-02, 5.0D-02, 3.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.341398 2 C s 45 0.253261 10 C s + 6 0.221045 1 C s 30 0.184581 6 C s + 11 0.168157 2 C s 10 -0.162069 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.918240D-01 + MO Center= -7.4D-01, -1.2D-01, 1.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536890 1 C s 45 -0.353560 10 C s + 1 -0.176003 1 C s 2 0.166603 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.768790D-01 + MO Center= 5.0D-01, 1.2D-01, 3.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413677 6 C s 45 -0.400068 10 C s + 26 0.169334 6 C s 25 -0.161800 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.172938D-01 + MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476852 2 C s 30 -0.285376 6 C s + 45 -0.203032 10 C s 6 -0.185590 1 C s + 27 -0.184449 6 C px 43 -0.156379 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.527441D-01 + MO Center= 2.8D-01, -8.3D-02, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.239803 6 C py 3 -0.158237 1 C px + 34 -0.157261 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.443873D-01 + MO Center= 9.0D-02, -3.7D-03, 9.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199170 1 C py 27 0.194187 6 C px + 12 -0.164495 2 C px 42 -0.162900 10 C px + 43 -0.154433 10 C py 51 -0.152412 12 H s + 23 -0.151184 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.358638D-01 + MO Center= -3.9D-01, 3.2D-01, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.243999 10 C pz 38 -0.177034 9 H s + 48 0.172020 10 C pz 5 0.158948 1 C pz + 39 -0.158594 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.878645D-01 + MO Center= -9.2D-01, -3.0D-02, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312421 1 C pz 9 0.249302 1 C pz + 19 -0.210501 3 H s 20 -0.197783 3 H s + 44 -0.183821 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.718028D-01 + MO Center= -3.1D-01, -3.6D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.222060 1 C py 27 -0.199923 6 C px + 3 -0.186193 1 C px 8 0.178787 1 C py + 21 0.170966 4 H s 23 -0.171500 5 H s + 22 0.167479 4 H s 24 -0.158377 5 H s + 36 -0.154664 8 H s 37 -0.152261 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.612736D-01 + MO Center= 6.1D-02, 7.2D-01, -8.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.272755 10 C px 12 -0.240015 2 C px + 46 0.224839 10 C px 51 0.184518 12 H s + 52 0.185183 12 H s 3 0.180029 1 C px + 27 0.165916 6 C px 50 -0.159162 11 H s + 49 -0.150836 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.299657D-01 + MO Center= 2.0D-01, -3.8D-02, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280624 2 C py 43 -0.232416 10 C py + 17 0.194357 2 C py 47 -0.179077 10 C py + 4 -0.170926 1 C py 28 -0.168620 6 C py + 44 0.166937 10 C pz 35 0.164488 7 H s + 3 -0.151367 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.370659D-01 + MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.367334 6 C pz 29 0.339690 6 C pz + 18 0.318568 2 C pz 14 0.299505 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.302858D-02 + MO Center= 4.4D-01, -2.8D-01, 1.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.607009 6 C pz 18 0.587193 2 C pz + 20 0.405676 3 H s 14 0.359707 2 C pz + 39 0.352875 9 H s 29 -0.315235 6 C pz + 17 0.175743 2 C py 32 -0.163710 6 C py + 6 -0.162335 1 C s 9 0.155346 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.172262D-01 + MO Center= -3.5D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245011 1 C s 45 1.182913 10 C s + 22 -0.732198 4 H s 50 -0.661504 11 H s + 39 -0.641973 9 H s 52 -0.618035 12 H s + 24 -0.606342 5 H s 30 0.586889 6 C s + 20 -0.579989 3 H s 37 -0.560674 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.588358D-01 + MO Center= 1.6D-02, 5.2D-01, -6.8D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.945051 12 H s 46 -0.814913 10 C px + 24 0.716920 5 H s 50 -0.709868 11 H s + 37 0.680766 8 H s 22 -0.647995 4 H s + 39 -0.578738 9 H s 30 -0.495029 6 C s + 7 -0.482508 1 C px 8 0.477311 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.690742D-01 + MO Center= 3.5D-01, -5.9D-01, 3.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154822 7 H s 32 0.766294 6 C py + 24 0.725602 5 H s 37 -0.705275 8 H s + 8 0.632857 1 C py 50 0.512107 11 H s + 48 -0.378027 10 C pz 22 -0.374685 4 H s + 52 -0.361199 12 H s 46 0.356686 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.790836D-01 + MO Center= 2.5D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.049946 6 C s 37 -0.890974 8 H s + 20 0.795811 3 H s 39 0.752462 9 H s + 24 0.677615 5 H s 6 -0.636837 1 C s + 50 -0.587200 11 H s 8 0.580337 1 C py + 22 -0.535873 4 H s 35 -0.507892 7 H s + + Vector 22 Occ=0.000000D+00 E= 1.836337D-01 + MO Center= -7.9D-01, 3.0D-01, -3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750896 1 C s 45 -1.572967 10 C s + 39 1.017207 9 H s 22 -0.913093 4 H s + 20 -0.776730 3 H s 24 -0.670535 5 H s + 52 0.664596 12 H s 50 0.532392 11 H s + 48 0.375627 10 C pz 7 -0.287968 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.034624D-01 + MO Center= 1.6D-01, -2.5D-02, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.382943 6 C s 35 -0.917039 7 H s + 45 -0.883677 10 C s 37 -0.696156 8 H s + 52 0.696384 12 H s 9 -0.686468 1 C pz + 20 -0.685234 3 H s 50 0.683508 11 H s + 22 0.628214 4 H s 48 -0.581752 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.086245D-01 + MO Center= -8.7D-01, 2.9D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.125780 3 H s 9 0.977771 1 C pz + 39 -0.938735 9 H s 50 0.898443 11 H s + 48 -0.780824 10 C pz 22 -0.663244 4 H s + 24 -0.590084 5 H s 45 -0.477694 10 C s + 52 0.478416 12 H s 47 -0.395746 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.329199D-01 + MO Center= 1.7D-02, 4.5D-02, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.939817 5 H s 52 -0.910976 12 H s + 35 -0.861885 7 H s 46 0.850932 10 C px + 22 -0.811834 4 H s 8 0.795400 1 C py + 50 0.798343 11 H s 37 0.637807 8 H s + 15 -0.614898 2 C s 45 0.568986 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.573492D-01 + MO Center= -3.4D-01, 8.6D-02, -4.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.817459 2 C s 6 -1.127942 1 C s + 7 -1.049410 1 C px 45 -1.027658 10 C s + 47 1.010033 10 C py 30 -0.741862 6 C s + 16 -0.634611 2 C px 8 -0.460346 1 C py + 52 -0.462272 12 H s 46 0.449907 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.437251D-01 + MO Center= 2.7D-01, 2.0D-02, 4.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.858695 2 C py 32 -1.296747 6 C py + 47 1.265423 10 C py 7 1.233574 1 C px + 16 1.235417 2 C px 37 1.181454 8 H s + 45 -1.176180 10 C s 6 1.037761 1 C s + 35 -1.042336 7 H s 31 -0.600897 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.178820D-01 + MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.941382 6 C s 16 2.734389 2 C px + 31 2.441628 6 C px 15 2.296840 2 C s + 17 -1.361059 2 C py 32 -1.338048 6 C py + 8 0.907592 1 C py 46 -0.765918 10 C px + 52 0.577476 12 H s 6 0.559039 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.522644D-01 + MO Center= -4.6D-01, 1.6D-01, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.580976 1 C py 46 -0.485360 10 C px + 4 -0.466561 1 C py 47 -0.418327 10 C py + 42 0.398492 10 C px 27 -0.377090 6 C px + 23 0.370279 5 H s 51 0.334719 12 H s + 21 -0.291198 4 H s 31 0.289813 6 C px + + + center of mass + -------------- + x = 0.02062855 y = -0.00188113 z = 0.11524034 + + moments of inertia (a.u.) + ------------------ + 200.379587277625 -13.675477202501 -8.822251884522 + -13.675477202501 224.752807854406 49.207848374394 + -8.822251884522 49.207848374394 369.333259870591 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.174614 0.146178 0.146178 -0.466969 + 1 0 1 0 0.037784 -0.179208 -0.179208 0.396201 + 1 0 0 1 -0.169762 -1.461726 -1.461726 2.753689 + + 2 2 0 0 -19.036434 -73.247246 -73.247246 127.458057 + 2 1 1 0 0.247403 -4.711335 -4.711335 9.670073 + 2 1 0 1 -0.203050 -2.490805 -2.490805 4.778560 + 2 0 2 0 -19.175743 -66.028023 -66.028023 112.880303 + 2 0 1 1 -0.225194 15.224539 15.224539 -30.674273 + 2 0 0 2 -20.913128 -21.227999 -21.227999 21.542871 + + + Parallel integral file used 21 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.412352 -1.335584 0.320003 -0.001573 0.001709 -0.003005 + 2 C 0.161818 -0.066229 0.375983 -0.000793 0.002327 0.000122 + 3 H -3.019198 -1.671734 -1.649544 -0.003580 -0.001149 -0.002416 + 4 H -3.874263 -0.138571 1.176031 -0.001903 0.001281 -0.002714 + 5 H -2.337969 -3.153249 1.284440 0.002647 0.002918 -0.001734 + 6 C 2.371657 -1.239888 0.638983 0.000264 0.001970 -0.005752 + 7 H 2.513057 -3.214747 1.141735 -0.001912 0.002925 -0.000310 + 8 H 4.103729 -0.187183 0.269436 -0.000356 0.004700 -0.005102 + 9 H 0.017980 1.959275 -2.689909 0.007276 -0.024056 0.011969 + 10 C 0.152201 2.556910 -0.715885 -0.000464 0.002356 0.003037 + 11 H -1.432757 3.722146 -0.061545 0.000077 0.002518 0.006266 + 12 H 1.922504 3.589005 -0.431457 0.000317 0.002502 -0.000360 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36062366458489 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 944.4 + Time prior to 1st pass: 944.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.795D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709481557 -2.76D+02 6.64D-05 1.15D-05 945.0 + d= 0,ls=0.0,diis 2 -156.3709510095 -2.85D-06 1.21D-05 1.39D-07 945.3 + d= 0,ls=0.0,diis 3 -156.3709510332 -2.36D-08 4.79D-06 9.18D-08 945.6 + d= 0,ls=0.0,diis 4 -156.3709510450 -1.19D-08 1.07D-06 1.50D-09 945.9 + d= 0,ls=0.0,diis 5 -156.3709510451 -3.33D-11 4.95D-07 1.42D-09 946.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709510453 -1.90D-10 6.80D-08 9.21D-12 946.4 + d= 0,ls=0.0,diis 7 -156.3709510453 -3.41D-13 4.44D-08 1.56D-12 946.7 + + + Total DFT energy = -156.370951045263 + One electron energy = -445.077161814373 + Coulomb energy = 193.807834572222 + Exchange-Corr. energy = -24.593599440480 + Nuclear repulsion energy = 119.491975637368 + + Numeric. integr. density = 31.999982070594 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010076D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985110 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.045497D-01 + MO Center= 4.7D-02, 1.8D-02, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333718 2 C s 45 0.244427 10 C s + 6 0.233818 1 C s 30 0.196038 6 C s + 11 0.171001 2 C s 10 -0.162046 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.903850D-01 + MO Center= -6.7D-01, 5.5D-02, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509196 1 C s 45 -0.403650 10 C s + 1 -0.166986 1 C s 2 0.158071 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785270D-01 + MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413910 6 C s 45 -0.363916 10 C s + 6 -0.206975 1 C s 26 0.171191 6 C s + 25 -0.162690 6 C s 12 0.156545 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.191350D-01 + MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468501 2 C s 30 -0.283934 6 C s + 45 -0.190765 10 C s 6 -0.185810 1 C s + 27 -0.184654 6 C px 43 -0.153811 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.519863D-01 + MO Center= 4.0D-01, -1.9D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.251152 6 C py 3 -0.173359 1 C px + 34 -0.161910 7 H s 32 0.160266 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.435611D-01 + MO Center= 7.2D-02, -6.9D-02, 8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.216926 1 C py 27 0.207036 6 C px + 12 -0.173734 2 C px 42 -0.166748 10 C px + 8 0.156407 1 C py 23 -0.155599 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.318421D-01 + MO Center= -6.1D-01, 4.2D-01, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.244120 10 C pz 5 0.215966 1 C pz + 48 0.178658 10 C pz 38 -0.159705 9 H s + 9 0.158140 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.848555D-01 + MO Center= -8.8D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285679 1 C pz 44 -0.238327 10 C pz + 9 0.228539 1 C pz 48 -0.190065 10 C pz + 19 -0.185244 3 H s 20 -0.170841 3 H s + 38 0.165678 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.701993D-01 + MO Center= -2.8D-01, -3.2D-01, 1.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231055 1 C py 23 -0.190812 5 H s + 8 0.185613 1 C py 24 -0.179618 5 H s + 42 0.178610 10 C px 27 -0.169298 6 C px + 3 -0.155301 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.640019D-01 + MO Center= 7.1D-02, 5.6D-01, -9.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.256799 10 C px 12 0.242225 2 C px + 46 -0.214276 10 C px 3 -0.185602 1 C px + 27 -0.184865 6 C px 51 -0.160956 12 H s + 52 -0.156266 12 H s 16 0.151784 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334385D-01 + MO Center= 2.1D-01, -9.4D-02, 7.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259528 2 C py 43 -0.240772 10 C py + 47 -0.186516 10 C py 3 -0.181843 1 C px + 17 0.178156 2 C py 4 -0.167072 1 C py + 28 -0.163845 6 C py 35 0.158688 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407748D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.365252 6 C pz 29 0.337170 6 C pz + 18 0.304011 2 C pz 14 0.295003 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.526861D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.612224 6 C pz 18 0.581520 2 C pz + 14 0.357179 2 C pz 20 0.335900 3 H s + 29 -0.324667 6 C pz 39 0.313374 9 H s + 22 -0.201087 4 H s 17 0.195637 2 C py + 32 -0.182984 6 C py 50 -0.182021 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.189144D-01 + MO Center= -3.0D-01, 2.1D-01, -8.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.259876 1 C s 45 1.202763 10 C s + 22 -0.675306 4 H s 52 -0.674775 12 H s + 24 -0.656894 5 H s 30 0.644170 6 C s + 50 -0.638297 11 H s 20 -0.616891 3 H s + 39 -0.607613 9 H s 37 -0.558164 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581870D-01 + MO Center= -1.5D-01, 4.3D-01, -7.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.883795 12 H s 46 0.829272 10 C px + 50 0.699965 11 H s 22 0.693678 4 H s + 24 -0.693618 5 H s 37 -0.619601 8 H s + 39 0.610189 9 H s 8 -0.518602 1 C py + 20 0.513501 3 H s 7 0.495713 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.676616D-01 + MO Center= 4.0D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.072179 7 H s 37 -0.839931 8 H s + 32 0.750720 6 C py 24 0.680242 5 H s + 8 0.641814 1 C py 6 0.477465 1 C s + 45 -0.464694 10 C s 22 -0.437427 4 H s + 50 0.409643 11 H s 52 -0.374822 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.837570D-01 + MO Center= -7.8D-01, 1.4D-01, -2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.761889 1 C s 45 -1.509418 10 C s + 24 -0.918612 5 H s 20 -0.871425 3 H s + 39 0.780908 9 H s 50 0.744226 11 H s + 22 -0.646776 4 H s 52 0.641203 12 H s + 37 0.301170 8 H s 47 -0.298225 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.871927D-01 + MO Center= 2.9D-01, 3.8D-02, -2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.250552 6 C s 39 0.900957 9 H s + 45 -0.895545 10 C s 37 -0.813369 8 H s + 35 -0.761840 7 H s 22 -0.619965 4 H s + 52 0.598429 12 H s 48 0.592930 10 C pz + 20 0.529366 3 H s 9 0.450917 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.010784D-01 + MO Center= -3.5D-01, -2.8D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.232732 6 C s 9 -0.927880 1 C pz + 20 -0.914819 3 H s 22 0.871399 4 H s + 35 -0.782572 7 H s 37 -0.607160 8 H s + 45 -0.597990 10 C s 50 0.548783 11 H s + 48 -0.501963 10 C pz 24 0.480849 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.061832D-01 + MO Center= -7.5D-01, 7.7D-01, -3.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.119947 11 H s 39 1.073026 9 H s + 48 0.965142 10 C pz 20 -0.881938 3 H s + 22 0.753809 4 H s 9 -0.746027 1 C pz + 47 0.430004 10 C py 45 0.338202 10 C s + 52 -0.330999 12 H s 30 -0.328495 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.344919D-01 + MO Center= 1.5D-01, 6.1D-02, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.048734 12 H s 24 1.000018 5 H s + 46 0.871451 10 C px 8 0.753977 1 C py + 35 -0.754225 7 H s 37 0.717093 8 H s + 22 -0.650715 4 H s 50 0.584823 11 H s + 32 -0.508043 6 C py 45 0.509190 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.520370D-01 + MO Center= -3.3D-01, 1.1D-01, -7.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.834332 2 C s 6 -1.118234 1 C s + 45 -1.033110 10 C s 7 -0.995751 1 C px + 47 0.994852 10 C py 30 -0.735901 6 C s + 16 -0.631075 2 C px 8 -0.521553 1 C py + 46 0.344860 10 C px 52 -0.310670 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.450750D-01 + MO Center= 2.3D-01, -2.3D-02, 4.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.909168 2 C py 7 1.277119 1 C px + 32 -1.279498 6 C py 47 1.246981 10 C py + 16 1.226228 2 C px 37 1.147277 8 H s + 45 -1.143464 10 C s 6 1.082437 1 C s + 35 -1.074347 7 H s 31 -0.658217 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.301394D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.897760 6 C s 16 2.699408 2 C px + 31 2.483136 6 C px 15 2.303695 2 C s + 17 -1.382218 2 C py 32 -1.324855 6 C py + 8 0.921194 1 C py 46 -0.793295 10 C px + 52 0.624828 12 H s 18 0.611640 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.505723D-01 + MO Center= -4.6D-01, 2.1D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.610545 1 C py 46 -0.566241 10 C px + 4 -0.480823 1 C py 42 0.438521 10 C px + 23 0.373592 5 H s 51 0.347533 12 H s + 27 -0.342852 6 C px 47 -0.337106 10 C py + 43 0.273545 10 C py 15 -0.264386 2 C s + + + center of mass + -------------- + x = 0.01747455 y = 0.00871283 z = 0.05088789 + + moments of inertia (a.u.) + ------------------ + 207.244268058892 -12.845332673166 -10.977026253744 + -12.845332673166 224.992646521313 53.904972686120 + -10.977026253744 53.904972686120 371.701584871969 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.172076 0.237856 0.237856 -0.647788 + 1 0 1 0 0.060307 -0.402530 -0.402530 0.865368 + 1 0 0 1 -0.119531 -0.529592 -0.529592 0.939653 + + 2 2 0 0 -19.011061 -72.590143 -72.590143 126.169224 + 2 1 1 0 0.181245 -4.439417 -4.439417 9.060079 + 2 1 0 1 -0.031740 -3.172622 -3.172622 6.313504 + 2 0 2 0 -19.119044 -67.597728 -67.597728 116.076411 + 2 0 1 1 -0.453578 16.713704 16.713704 -33.880986 + 2 0 0 2 -20.776467 -21.904964 -21.904964 23.033460 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385680 -1.360692 0.286896 -0.000915 0.000748 -0.000673 + 2 C 0.175049 -0.069865 0.208008 -0.000199 0.000804 0.002580 + 3 H -3.146646 -1.538536 -1.642575 -0.001245 -0.000215 -0.001013 + 4 H -3.761430 -0.243084 1.366615 -0.001500 0.000645 -0.001211 + 5 H -2.251161 -3.251851 1.104057 0.000574 0.000809 -0.000901 + 6 C 2.370199 -1.225969 0.643541 0.000425 0.000867 -0.000753 + 7 H 2.482505 -3.192950 1.206594 -0.000602 0.000418 -0.001037 + 8 H 4.134212 -0.210762 0.353713 -0.000300 0.002610 -0.003007 + 9 H -0.396776 2.394521 -2.815582 0.001868 -0.008050 0.003055 + 10 C 0.114665 2.592076 -0.818290 0.000752 -0.000184 0.001958 + 11 H -1.306735 3.762978 0.129711 0.000741 0.000347 0.000705 + 12 H 1.952844 3.531754 -0.683812 0.000402 0.001200 0.000298 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.09 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37095104526307 + neb: sum0,sum0_old= 1.3278998851789760E-002 1.7184471583760234E-002 1 T 0.10000000000000002 + + neb: Path Energy # 9 + ---------------------------- + neb: 1 -156.37324321788495 + neb: 2 -156.37093475782189 + neb: 3 -156.36098977383176 + neb: 4 -156.32294682715661 + neb: 5 -156.23188667502274 + neb: 6 -156.22991992624270 + neb: 7 -156.32107410581898 + neb: 8 -156.36062366458489 + neb: 9 -156.37095104526307 + neb: 10 -156.37318706516635 + + + XYZ FILE for bead_list:bead_list + ------------------------------------------ + 12 + energy= -156.37324321788495 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 + energy= -156.37093475782189 +C -1.297703 -0.657412 0.145956 +C -0.007856 0.136448 0.088357 +H -1.456963 -1.180189 -0.809439 +H -2.156065 -0.008058 0.328687 +H -1.253839 -1.430390 0.923396 +C 1.229366 -0.704685 -0.103372 +H 1.292280 -1.521228 0.623243 +H 2.147567 -0.113458 -0.052014 +H 1.136633 -1.127734 -1.107761 +C 0.056716 1.465231 0.018991 +H -0.826586 2.091752 0.058715 +H 1.018141 1.951921 -0.124051 + 12 + energy= -156.36098977383176 +C -1.296816 -0.673035 0.166996 +C -0.021686 0.149324 0.174372 +H -1.481326 -1.088168 -0.840007 +H -2.149949 -0.053072 0.439924 +H -1.225342 -1.534396 0.843406 +C 1.217085 -0.667383 -0.063791 +H 1.252741 -1.596048 0.519488 +H 2.147379 -0.110762 0.084466 +H 1.054415 -0.817496 -1.135379 +C 0.051516 1.468803 0.015686 +H -0.823017 2.103680 0.019596 +H 1.026712 1.920906 -0.163824 + 12 + energy= -156.32294682715661 +C -1.293709 -0.679013 0.168045 +C -0.026959 0.160173 0.212437 +H -1.534595 -1.021305 -0.856294 +H -2.119121 -0.068186 0.523827 +H -1.198915 -1.585009 0.779841 +C 1.220006 -0.640725 -0.028696 +H 1.244756 -1.620937 0.490228 +H 2.155989 -0.105392 0.159294 +H 0.866976 -0.425182 -1.087716 +C 0.044086 1.471096 -0.023117 +H -0.829471 2.095301 0.013260 +H 1.025303 1.924235 -0.177421 + 12 + energy= -156.23188667502274 +C -1.291479 -0.685877 0.163196 +C 0.009238 0.116100 0.156904 +H -1.577048 -1.009900 -0.849661 +H -2.087092 -0.050801 0.550201 +H -1.201848 -1.587626 0.778196 +C 1.251237 -0.669318 0.066278 +H 1.267196 -1.658622 0.549874 +H 2.176463 -0.106083 0.154417 +H 0.595952 -0.061565 -1.076240 +C 0.046493 1.459734 -0.109390 +H -0.831622 2.059438 0.008924 +H 1.021938 1.938207 -0.172495 + 12 + energy= -156.22991992624270 +C -1.284417 -0.698197 0.164776 +C 0.072913 0.004713 0.170289 +H -1.580616 -1.003954 -0.850386 +H -2.074298 -0.044471 0.549369 +H -1.213780 -1.594758 0.779225 +C 1.259275 -0.683937 0.215014 +H 1.290626 -1.688761 0.582381 +H 2.180391 -0.109628 0.138613 +H 0.392845 0.294342 -1.128842 +C 0.072986 1.415324 -0.246608 +H -0.815509 2.018249 -0.010619 +H 1.020856 1.938066 -0.155631 + 12 + energy= -156.32107410581898 +C -1.279959 -0.702153 0.171371 +C 0.085347 -0.036196 0.241048 +H -1.567376 -0.964466 -0.864358 +H -2.070855 -0.043181 0.551052 +H -1.241409 -1.618678 0.754049 +C 1.256842 -0.672369 0.301873 +H 1.320881 -1.703842 0.595778 +H 2.172715 -0.102912 0.131808 +H 0.231056 0.696927 -1.255000 +C 0.094869 1.352117 -0.330064 +H -0.785819 1.968002 -0.054904 +H 1.011594 1.921973 -0.148056 + 12 + energy= -156.36062366458489 +C -1.276561 -0.706760 0.169338 +C 0.085631 -0.035047 0.198961 +H -1.597690 -0.884643 -0.872901 +H -2.050171 -0.073329 0.622329 +H -1.237199 -1.668627 0.679696 +C 1.255026 -0.656120 0.338135 +H 1.329852 -1.701170 0.604180 +H 2.171599 -0.099053 0.142579 +H 0.009515 1.036803 -1.423438 +C 0.080541 1.353058 -0.378830 +H -0.758182 1.969674 -0.032568 +H 1.017345 1.899219 -0.228317 + 12 + energy= -156.37095104526307 +C -1.262447 -0.720047 0.151819 +C 0.092632 -0.036971 0.110073 +H -1.665133 -0.814158 -0.869213 +H -1.990462 -0.128634 0.723181 +H -1.191263 -1.720805 0.584241 +C 1.254255 -0.648755 0.340547 +H 1.313684 -1.689636 0.638502 +H 2.187730 -0.111531 0.187177 +H -0.209965 1.267125 -1.489941 +C 0.060678 1.371667 -0.433020 +H -0.691494 1.991281 0.068640 +H 1.033400 1.868923 -0.361858 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 4.6661942151253362E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 9 -156.324883 -156.231887 -156.373243 -156.229920 0.46662 0.00320 0.00152 0.06917 13968.0 + + + neb: iteration # 10 10 + neb: using fixed point + neb: ||,= 5.9958529772647061E-002 5.9192911197487603E-002 + neb: running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 947.4 + Time prior to 1st pass: 947.4 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709055570 -2.76D+02 7.18D-05 1.37D-05 948.3 + d= 0,ls=0.0,diis 2 -156.3709089937 -3.44D-06 1.17D-05 1.21D-07 948.6 + d= 0,ls=0.0,diis 3 -156.3709090207 -2.70D-08 4.26D-06 7.37D-08 948.9 + d= 0,ls=0.0,diis 4 -156.3709090298 -9.02D-09 1.27D-06 4.44D-09 949.2 + d= 0,ls=0.0,diis 5 -156.3709090302 -4.54D-10 4.85D-07 1.18D-09 949.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709090304 -1.53D-10 5.57D-08 3.82D-12 949.7 + d= 0,ls=0.0,diis 7 -156.3709090304 -1.59D-12 1.25D-08 1.44D-13 950.0 + + + Total DFT energy = -156.370909030366 + One electron energy = -445.337393606071 + Coulomb energy = 193.940872310241 + Exchange-Corr. energy = -24.599379827827 + Nuclear repulsion energy = 119.624992093291 + + Numeric. integr. density = 31.999981094047 + + Total iterative time = 2.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010032D+01 + MO Center= 5.6D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985103 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.052106D-01 + MO Center= 2.4D-02, 5.0D-02, 2.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333424 2 C s 30 0.244521 6 C s + 6 0.234284 1 C s 45 0.195136 10 C s + 11 0.171007 2 C s 10 -0.162093 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.908066D-01 + MO Center= -2.9D-01, -5.9D-01, 3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506748 1 C s 30 -0.407876 6 C s + 1 -0.166151 1 C s 2 0.157221 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.788430D-01 + MO Center= 2.3D-01, 3.7D-01, -4.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414541 10 C s 30 -0.358926 6 C s + 6 -0.211764 1 C s 13 0.196460 2 C py + 41 0.171647 10 C s 40 -0.163135 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.192487D-01 + MO Center= 1.8D-02, 4.5D-01, 1.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468581 2 C s 45 -0.283544 10 C s + 43 -0.209410 10 C py 30 -0.190493 6 C s + 6 -0.186717 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.522861D-01 + MO Center= 1.9D-02, 4.8D-01, 3.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270326 10 C px 12 0.205544 2 C px + 28 0.185367 6 C py 46 0.174624 10 C px + 49 -0.160925 11 H s 4 -0.153130 1 C py + + Vector 10 Occ=2.000000D+00 E=-4.439802D-01 + MO Center= -4.3D-02, 1.3D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226922 2 C py 43 -0.209956 10 C py + 27 0.207010 6 C px 3 -0.182719 1 C px + 21 0.155640 4 H s 17 0.151775 2 C py + + Vector 11 Occ=2.000000D+00 E=-4.323554D-01 + MO Center= 5.8D-02, -7.5D-01, -5.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.260927 6 C pz 5 0.235356 1 C pz + 33 0.190784 6 C pz 9 0.172113 1 C pz + 38 -0.159803 9 H s 14 0.158004 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.851253D-01 + MO Center= -1.9D-01, -9.3D-01, -9.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.293385 1 C pz 29 -0.260407 6 C pz + 9 0.234695 1 C pz 33 -0.208558 6 C pz + 19 -0.186126 3 H s 20 -0.171439 3 H s + 38 0.165234 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.702702D-01 + MO Center= -4.3D-01, -2.8D-02, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.260289 1 C py 8 0.205723 1 C py + 42 0.196970 10 C px 21 0.190056 4 H s + 22 0.178665 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.641233D-01 + MO Center= 4.9D-01, -2.2D-01, 3.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.271435 6 C py 13 0.262816 2 C py + 43 -0.237333 10 C py 32 -0.219324 6 C py + 17 0.165292 2 C py 4 -0.160325 1 C py + 36 -0.159324 8 H s 37 -0.154384 8 H s + + Vector 15 Occ=2.000000D+00 E=-3.336274D-01 + MO Center= 9.8D-03, 2.6D-01, 2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.293767 2 C px 3 -0.238649 1 C px + 27 -0.230433 6 C px 16 0.202933 2 C px + 7 -0.192516 1 C px 31 -0.182214 6 C px + 42 -0.181740 10 C px 50 0.158481 11 H s + 46 -0.154402 10 C px + + Vector 16 Occ=2.000000D+00 E=-2.407199D-01 + MO Center= 2.3D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.375804 10 C pz 44 0.348090 10 C pz + 18 0.313449 2 C pz 14 0.309056 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.556761D-02 + MO Center= -1.3D-03, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.635112 10 C pz 18 0.616310 2 C pz + 14 0.373715 2 C pz 20 0.338224 3 H s + 44 -0.338662 10 C pz 39 0.313769 9 H s + 24 -0.199987 5 H s 35 -0.183613 7 H s + + Vector 18 Occ=0.000000D+00 E= 1.191456D-01 + MO Center= 1.5D-02, -3.7D-01, 7.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261338 1 C s 30 1.203967 6 C s + 24 -0.677789 5 H s 37 -0.673904 8 H s + 22 -0.657188 4 H s 45 0.644470 10 C s + 35 -0.639323 7 H s 20 -0.617780 3 H s + 39 -0.608581 9 H s 52 -0.557551 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.584695D-01 + MO Center= 2.7D-01, -3.4D-01, 5.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.883743 8 H s 8 -0.726770 1 C py + 32 -0.724978 6 C py 35 -0.706773 7 H s + 22 0.698974 4 H s 24 -0.694295 5 H s + 52 0.618081 12 H s 39 -0.604304 9 H s + 20 -0.515271 3 H s 45 -0.449290 10 C s + + Vector 20 Occ=0.000000D+00 E= 1.681896D-01 + MO Center= -3.0D-01, 7.1D-01, 8.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.074530 11 H s 52 -0.848948 12 H s + 46 0.822843 10 C px 22 0.687187 4 H s + 7 0.638949 1 C px 31 0.476657 6 C px + 6 0.459510 1 C s 30 -0.454074 6 C s + 24 -0.439771 5 H s 35 0.399365 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.842590D-01 + MO Center= -3.2D-01, -7.5D-01, -7.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.780407 1 C s 30 -1.480580 6 C s + 22 -0.930302 4 H s 20 -0.905400 3 H s + 35 0.771614 7 H s 39 0.739230 9 H s + 24 -0.616589 5 H s 37 0.613939 8 H s + 7 -0.338763 1 C px 52 0.329168 12 H s + + Vector 22 Occ=0.000000D+00 E= 1.875340D-01 + MO Center= 2.2D-01, 1.4D-01, -2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.224130 10 C s 30 -0.965811 6 C s + 39 0.940587 9 H s 52 -0.783221 12 H s + 50 -0.763742 11 H s 33 0.676943 6 C pz + 24 -0.667305 5 H s 37 0.623189 8 H s + 9 0.566046 1 C pz 20 0.507909 3 H s + + Vector 23 Occ=0.000000D+00 E= 2.016420D-01 + MO Center= -4.0D-01, -6.7D-02, 1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.261542 10 C s 9 -0.927876 1 C pz + 20 -0.894201 3 H s 24 0.852830 5 H s + 50 -0.789553 11 H s 52 -0.631618 12 H s + 30 -0.606526 6 C s 35 0.556716 7 H s + 33 -0.534130 6 C pz 22 0.492391 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.067231D-01 + MO Center= 2.8D-01, -1.1D+00, -1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.111129 7 H s 39 1.082074 9 H s + 33 1.047673 6 C pz 20 -0.894126 3 H s + 9 -0.788298 1 C pz 24 0.762941 5 H s + 30 0.330738 6 C s 37 -0.328806 8 H s + 45 -0.293485 10 C s 50 0.270649 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.351440D-01 + MO Center= 1.1D-01, 1.4D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.053412 8 H s 22 1.000933 4 H s + 32 0.929675 6 C py 8 -0.800140 1 C py + 50 -0.754746 11 H s 52 0.725022 12 H s + 24 -0.654190 5 H s 46 -0.632979 10 C px + 35 0.601781 7 H s 30 0.497247 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.530794D-01 + MO Center= -8.2D-02, -3.4D-01, 6.3D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.853975 2 C s 6 -1.132780 1 C s + 31 1.051812 6 C px 30 -1.041437 6 C s + 7 -0.980822 1 C px 45 -0.735985 10 C s + 17 -0.697451 2 C py 8 -0.558215 1 C py + 47 0.380656 10 C py 37 -0.298313 8 H s + + Vector 27 Occ=0.000000D+00 E= 3.457488D-01 + MO Center= 7.9D-02, 2.2D-01, 9.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.332975 2 C px 46 -1.472735 10 C px + 30 -1.148150 6 C s 52 1.146943 12 H s + 6 1.094149 1 C s 50 -1.075622 11 H s + 32 -0.983256 6 C py 31 0.954866 6 C px + 8 0.947475 1 C py 7 0.925604 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.303902D-01 + MO Center= 4.4D-02, 1.2D+00, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.098761 2 C py 45 -2.907466 10 C s + 47 2.848768 10 C py 15 2.305081 2 C s + 7 0.885570 1 C px 31 -0.861612 6 C px + 37 0.627755 8 H s 22 0.603243 4 H s + 6 0.506606 1 C s 50 -0.421749 11 H s + + Vector 29 Occ=0.000000D+00 E= 6.506751D-01 + MO Center= -6.5D-02, -5.0D-01, 3.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.582806 6 C px 8 0.509020 1 C py + 27 -0.464177 6 C px 7 -0.451149 1 C px + 3 0.395753 1 C px 21 -0.373306 4 H s + 43 0.363363 10 C py 36 -0.349470 8 H s + 4 -0.327922 1 C py 32 0.310671 6 C py + + + center of mass + -------------- + x = -0.01186080 y = 0.05234295 z = 0.05603139 + + moments of inertia (a.u.) + ------------------ + 200.506339654608 -4.052350189944 18.679293227920 + -4.052350189944 213.806343818665 0.104423395645 + 18.679293227920 0.104423395645 387.782536928231 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.023150 0.201932 0.201932 -0.427014 + 1 0 1 0 -0.202635 -0.210078 -0.210078 0.217521 + 1 0 0 1 -0.079363 -0.750480 -0.750480 1.421598 + + 2 2 0 0 -18.853214 -75.186666 -75.186666 131.520119 + 2 1 1 0 0.057274 -1.240496 -1.240496 2.538266 + 2 1 0 1 -0.165542 5.863089 5.863089 -11.891719 + 2 0 2 0 -19.202083 -69.934800 -69.934800 120.667517 + 2 0 1 1 -0.169301 0.062149 0.062149 -0.293598 + 2 0 0 2 -20.855775 -16.669712 -16.669712 12.483648 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.452714 -1.241806 0.276979 0.000483 -0.001115 -0.000431 + 2 C -0.015572 0.258707 0.168508 0.000113 -0.000171 0.002391 + 3 H -2.754346 -2.225363 -1.530574 -0.000384 -0.000808 -0.000351 + 4 H -4.075512 -0.016832 0.626679 0.001598 -0.000271 -0.000763 + 5 H -2.368226 -2.705990 1.742531 0.000140 -0.001295 -0.001336 + 6 C 2.322799 -1.330473 -0.194894 -0.000212 0.000842 0.001584 + 7 H 2.440002 -2.878308 1.173243 0.000626 0.001064 0.000118 + 8 H 4.058102 -0.213728 -0.092970 0.000333 -0.000679 0.000251 + 9 H 2.149447 -2.123199 -2.096029 -0.006036 0.006943 0.002165 + 10 C 0.106080 2.769685 0.036410 0.000882 -0.000667 -0.000714 + 11 H -1.562504 3.954352 0.110452 0.000562 -0.001256 -0.000790 + 12 H 1.922464 3.689914 -0.233753 0.001897 -0.002588 -0.002123 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.37090903036551 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 950.7 + Time prior to 1st pass: 950.7 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.929D+05 #integrals = 8.787D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3609463344 -2.76D+02 1.00D-04 2.45D-05 951.4 + d= 0,ls=0.0,diis 2 -156.3609523844 -6.05D-06 1.65D-05 2.32D-07 951.7 + d= 0,ls=0.0,diis 3 -156.3609524330 -4.87D-08 6.03D-06 1.45D-07 952.0 + d= 0,ls=0.0,diis 4 -156.3609524506 -1.75D-08 1.94D-06 9.81D-09 952.3 + d= 0,ls=0.0,diis 5 -156.3609524515 -9.69D-10 7.89D-07 2.81D-09 952.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3609524519 -3.69D-10 1.14D-07 2.25D-11 952.9 + d= 0,ls=0.0,diis 7 -156.3609524519 -4.04D-12 2.26D-08 3.32D-13 953.2 + + + Total DFT energy = -156.360952451909 + One electron energy = -446.188014954508 + Coulomb energy = 194.370298764919 + Exchange-Corr. energy = -24.603252128374 + Nuclear repulsion energy = 120.060015866055 + + Numeric. integr. density = 31.999979492953 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009807D+01 + MO Center= 5.0D-02, 1.5D+00, 1.7D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985203 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.093931D-01 + MO Center= 5.3D-02, 5.1D-02, 4.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.341350 2 C s 30 0.252292 6 C s + 6 0.222030 1 C s 45 0.184405 10 C s + 11 0.168275 2 C s 10 -0.162142 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.919103D-01 + MO Center= -5.0D-01, -5.4D-01, 7.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536143 1 C s 30 -0.354321 6 C s + 1 -0.175755 1 C s 2 0.166352 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.769795D-01 + MO Center= 3.5D-01, 3.8D-01, 2.1D-04, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.413526 10 C s 30 0.400449 6 C s + 13 -0.193934 2 C py 41 -0.169239 10 C s + 40 0.161726 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.173983D-01 + MO Center= 3.8D-02, 4.3D-01, 4.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477002 2 C s 45 -0.285425 10 C s + 43 -0.203994 10 C py 30 -0.202234 6 C s + 6 -0.186606 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.528327D-01 + MO Center= 4.5D-02, 3.4D-01, 6.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.252695 10 C px 12 0.191099 2 C px + 28 0.186760 6 C py 46 0.162944 10 C px + 49 -0.158372 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.445209D-01 + MO Center= 3.0D-03, 1.1D-01, 9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.215106 2 C py 27 0.209790 6 C px + 43 -0.202232 10 C py 3 -0.174640 1 C px + 21 0.152624 4 H s 36 0.151456 8 H s + + Vector 11 Occ=2.000000D+00 E=-4.358089D-01 + MO Center= 7.6D-02, -5.3D-01, -6.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.255157 6 C pz 5 0.199607 1 C pz + 33 0.181416 6 C pz 38 -0.177392 9 H s + 39 -0.159131 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.877220D-01 + MO Center= -4.7D-01, -7.9D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306397 1 C pz 9 0.244682 1 C pz + 29 -0.217148 6 C pz 19 -0.209711 3 H s + 20 -0.196811 3 H s 33 -0.174349 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.716975D-01 + MO Center= -5.0D-01, -1.3D-02, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276020 1 C py 8 0.217473 1 C py + 42 0.202342 10 C px 23 -0.172147 5 H s + 21 0.170360 4 H s 24 -0.168495 5 H s + 22 0.157265 4 H s 51 0.154594 12 H s + 52 0.151948 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.616310D-01 + MO Center= 6.3D-01, -3.0D-01, 8.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.264667 6 C py 13 -0.237958 2 C py + 32 0.212912 6 C py 43 0.209160 10 C py + 36 0.183624 8 H s 37 0.183715 8 H s + 35 -0.159285 7 H s 34 -0.150819 7 H s + + Vector 15 Occ=2.000000D+00 E=-3.301797D-01 + MO Center= 4.3D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.291742 2 C px 3 -0.224360 1 C px + 27 -0.219917 6 C px 16 0.205758 2 C px + 7 -0.184884 1 C px 31 -0.173464 6 C px + 42 -0.169810 10 C px 50 0.163678 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.371158D-01 + MO Center= 2.6D-02, 6.8D-01, 5.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.371668 10 C pz 44 0.345417 10 C pz + 18 0.318925 2 C pz 14 0.307325 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.289226D-02 + MO Center= -3.8D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.618056 2 C pz 48 -0.619034 10 C pz + 20 0.406592 3 H s 14 0.371416 2 C pz + 39 0.356452 9 H s 44 -0.326509 10 C pz + 6 -0.161255 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.173520D-01 + MO Center= 5.4D-02, -4.4D-01, 9.4D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244492 1 C s 30 1.183030 6 C s + 24 -0.734289 5 H s 35 -0.662746 7 H s + 39 -0.638639 9 H s 37 -0.620482 8 H s + 22 -0.606924 4 H s 45 0.586377 10 C s + 20 -0.577361 3 H s 52 -0.561157 12 H s + + Vector 19 Occ=0.000000D+00 E= 1.591933D-01 + MO Center= 4.4D-01, -2.3D-01, 1.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.947967 8 H s 35 -0.723248 7 H s + 22 0.710901 4 H s 32 -0.706608 6 C py + 8 -0.692311 1 C py 52 0.686404 12 H s + 24 -0.652445 5 H s 39 -0.566457 9 H s + 45 -0.493495 10 C s 31 -0.486296 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.693946D-01 + MO Center= -3.7D-01, 6.7D-01, 1.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.162936 11 H s 46 0.782710 10 C px + 22 0.728524 4 H s 52 -0.697992 12 H s + 7 0.662165 1 C px 35 0.505187 7 H s + 31 0.407405 6 C px 24 -0.383564 5 H s + 33 -0.367188 6 C pz 16 0.361319 2 C px + + Vector 21 Occ=0.000000D+00 E= 1.789648D-01 + MO Center= -1.3D-01, 7.3D-02, -2.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.046226 10 C s 52 -0.889454 12 H s + 20 0.802711 3 H s 39 0.753051 9 H s + 22 0.682834 4 H s 6 -0.646594 1 C s + 33 0.613071 6 C pz 9 0.590010 1 C pz + 35 -0.581212 7 H s 24 -0.533534 5 H s + + Vector 22 Occ=0.000000D+00 E= 1.838047D-01 + MO Center= -1.2D-01, -8.7D-01, -1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.744718 1 C s 30 -1.584060 6 C s + 39 1.026283 9 H s 24 -0.905861 5 H s + 20 -0.779429 3 H s 22 -0.667950 4 H s + 37 0.665559 8 H s 35 0.529691 7 H s + 33 0.354029 6 C pz 16 0.310518 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.039916D-01 + MO Center= 8.0D-02, 2.1D-01, 9.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.388650 10 C s 50 -0.922764 11 H s + 30 -0.885953 6 C s 37 0.707015 8 H s + 35 0.700236 7 H s 52 -0.698815 12 H s + 9 -0.694622 1 C pz 20 -0.658010 3 H s + 33 -0.646016 6 C pz 24 0.603968 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.085315D-01 + MO Center= -2.2D-01, -9.4D-01, -1.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.139474 3 H s 9 0.976022 1 C pz + 39 -0.922099 9 H s 35 0.878983 7 H s + 33 -0.839100 6 C pz 24 -0.683877 5 H s + 22 -0.602434 4 H s 37 0.467577 8 H s + 30 -0.462245 6 C s 15 0.336570 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.333224D-01 + MO Center= 1.6D-02, 5.8D-02, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.951621 6 C py 22 0.938365 4 H s + 37 -0.922046 8 H s 50 -0.852953 11 H s + 24 -0.816445 5 H s 35 0.805215 7 H s + 8 -0.769863 1 C py 46 -0.656366 10 C px + 52 0.651625 12 H s 15 -0.583470 2 C s + + Vector 26 Occ=0.000000D+00 E= 2.579244D-01 + MO Center= -1.1D-01, -3.3D-01, 1.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837130 2 C s 6 -1.142429 1 C s + 31 1.103739 6 C px 30 -1.032752 6 C s + 7 -0.943577 1 C px 45 -0.747593 10 C s + 17 -0.680960 2 C py 8 -0.653724 1 C py + 37 -0.447411 8 H s 47 0.404767 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.443253D-01 + MO Center= 1.4D-01, 2.4D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.286884 2 C px 46 -1.453585 10 C px + 30 -1.175031 6 C s 52 1.179894 12 H s + 6 1.045574 1 C s 50 -1.042233 11 H s + 31 0.997010 6 C px 8 0.947624 1 C py + 32 -0.940853 6 C py 7 0.855336 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.177083D-01 + MO Center= 3.8D-02, 1.2D+00, 3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079368 2 C py 45 -2.947348 10 C s + 47 2.765869 10 C py 15 2.296779 2 C s + 7 0.892014 1 C px 31 -0.797491 6 C px + 37 0.576593 8 H s 6 0.563842 1 C s + 22 0.528720 4 H s 48 -0.397098 10 C pz + + Vector 29 Occ=0.000000D+00 E= 6.526329D-01 + MO Center= -1.1D-01, -4.5D-01, 6.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.601920 6 C px 8 0.582475 1 C py + 27 -0.452799 6 C px 43 0.384690 10 C py + 7 -0.370820 1 C px 21 -0.370378 4 H s + 3 0.360065 1 C px 4 -0.351081 1 C py + 36 -0.334730 8 H s 23 0.293223 5 H s + + + center of mass + -------------- + x = -0.02858959 y = 0.07482089 z = 0.11235204 + + moments of inertia (a.u.) + ------------------ + 198.705584270748 -8.461289203447 17.307355277268 + -8.461289203447 211.602982781231 3.446464610036 + 17.307355277268 3.446464610036 383.208383659109 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.036869 0.478282 0.478282 -0.993434 + 1 0 1 0 -0.204084 -0.605321 -0.605321 1.006558 + 1 0 0 1 -0.135846 -1.533855 -1.533855 2.931865 + + 2 2 0 0 -18.871855 -74.322435 -74.322435 129.773014 + 2 1 1 0 0.154284 -2.669398 -2.669398 5.493080 + 2 1 0 1 -0.071880 5.480402 5.480402 -11.032684 + 2 0 2 0 -19.406142 -69.254641 -69.254641 119.103141 + 2 0 1 1 -0.404326 1.064828 1.064828 -2.533982 + 2 0 0 2 -20.854538 -16.828097 -16.828097 12.801657 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.451792 -1.269788 0.318441 0.001301 -0.002485 -0.002231 + 2 C -0.042596 0.284435 0.332847 0.001227 -0.001448 0.001136 + 3 H -2.801474 -2.049006 -1.586177 -0.002208 -0.002743 -0.001991 + 4 H -4.064594 -0.101161 0.838928 0.004249 0.000434 -0.001362 + 5 H -2.314806 -2.900614 1.592165 0.000645 -0.002701 -0.002197 + 6 C 2.298875 -1.258123 -0.120841 0.000793 -0.000356 0.004116 + 7 H 2.365619 -3.018583 0.972498 0.001466 -0.000093 0.006173 + 8 H 4.057100 -0.207875 0.164229 0.001842 -0.001080 -0.000007 + 9 H 1.993031 -1.532925 -2.147543 -0.017378 0.019939 0.004619 + 10 C 0.094455 2.777693 0.031272 0.002302 -0.002201 -0.004905 + 11 H -1.558064 3.977271 0.034706 0.001714 -0.003242 0.000333 + 12 H 1.936098 3.634150 -0.307252 0.004047 -0.004023 -0.003684 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.36095245190882 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 953.8 + Time prior to 1st pass: 953.8 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.941D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3224823294 -2.77D+02 1.39D-04 3.53D-05 954.4 + d= 0,ls=0.0,diis 2 -156.3224898765 -7.55D-06 4.54D-05 1.65D-06 954.7 + d= 0,ls=0.0,diis 3 -156.3224898041 7.24D-08 2.43D-05 2.54D-06 955.0 + d= 0,ls=0.0,diis 4 -156.3224901308 -3.27D-07 4.83D-06 8.93D-08 955.3 + d= 0,ls=0.0,diis 5 -156.3224901414 -1.06D-08 1.54D-06 6.48D-09 955.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3224901423 -9.16D-10 3.04D-07 1.59D-10 955.9 + d= 0,ls=0.0,diis 7 -156.3224901423 -2.56D-11 1.30D-07 1.35D-11 956.2 + + + Total DFT energy = -156.322490142305 + One electron energy = -447.013751445555 + Coulomb energy = 194.756833777133 + Exchange-Corr. energy = -24.588556981271 + Nuclear repulsion energy = 120.522984507388 + + Numeric. integr. density = 32.000017407816 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009328D+01 + MO Center= 4.2D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985407 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.215584D-01 + MO Center= 1.1D-01, 5.4D-02, 2.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.371069 2 C s 30 0.254301 6 C s + 6 0.192765 1 C s 10 -0.163861 2 C s + 11 0.162804 2 C s 45 0.160708 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.958982D-01 + MO Center= -6.5D-01, -5.0D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558708 1 C s 30 -0.301776 6 C s + 1 -0.182666 1 C s 2 0.172656 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.732474D-01 + MO Center= 3.6D-01, 4.7D-01, 2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.423243 10 C s 30 0.400871 6 C s + 13 -0.197175 2 C py 41 -0.170467 10 C s + 40 0.163963 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.182947D-01 + MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.477711 2 C s 45 -0.285558 10 C s + 30 -0.246429 6 C s 43 -0.185632 10 C py + 6 -0.182121 1 C s 27 -0.165302 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.651832D-01 + MO Center= 2.1D-01, -1.8D-01, 9.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.179034 10 C px 28 0.165337 6 C py + 29 -0.165932 6 C pz 12 0.156089 2 C px + 34 -0.155254 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.458359D-01 + MO Center= -1.7D-02, 2.1D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.219945 2 C py 43 -0.219960 10 C py + 27 0.190717 6 C px 3 -0.184703 1 C px + 17 0.156580 2 C py 45 -0.156895 10 C s + + Vector 11 Occ=2.000000D+00 E=-4.324234D-01 + MO Center= -2.5D-01, 2.5D-02, 2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.204673 10 C px 5 0.186129 1 C pz + 29 0.165126 6 C pz 23 0.152668 5 H s + + Vector 12 Occ=2.000000D+00 E=-3.926882D-01 + MO Center= -6.8D-01, -5.0D-01, -8.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.288849 1 C pz 9 0.230704 1 C pz + 19 -0.207100 3 H s 20 -0.195307 3 H s + 29 -0.159189 6 C pz + + Vector 13 Occ=2.000000D+00 E=-3.734494D-01 + MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.259973 1 C py 42 0.224484 10 C px + 8 0.204382 1 C py 23 -0.182684 5 H s + 24 -0.178121 5 H s 51 0.166399 12 H s + 46 0.162703 10 C px 52 0.160990 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.564749D-01 + MO Center= 4.5D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.211297 1 C px 28 0.209563 6 C py + 13 -0.201576 2 C py 37 0.197852 8 H s + 36 0.186013 8 H s 32 0.167515 6 C py + 43 0.162842 10 C py 7 0.160461 1 C px + 27 0.158277 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.241126D-01 + MO Center= 1.8D-01, 6.7D-02, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.270005 2 C px 16 0.203883 2 C px + 27 -0.186987 6 C px 28 0.175509 6 C py + 3 -0.173715 1 C px 29 0.165286 6 C pz + 50 0.152874 11 H s + + Vector 16 Occ=2.000000D+00 E=-2.236179D-01 + MO Center= 1.3D-01, 6.6D-01, -7.8D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.377268 10 C pz 44 0.343735 10 C pz + 18 0.314751 2 C pz 14 0.281315 2 C pz + 33 -0.180515 6 C pz 29 -0.174385 6 C pz + 39 0.152373 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.961131D-02 + MO Center= -7.9D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.659017 2 C pz 48 -0.591765 10 C pz + 20 0.449299 3 H s 39 0.395075 9 H s + 14 0.375349 2 C pz 44 -0.306151 10 C pz + 6 -0.211562 1 C s 9 0.160733 1 C pz + 37 -0.159058 8 H s + + Vector 18 Occ=0.000000D+00 E= 1.069080D-01 + MO Center= 3.4D-01, -6.0D-01, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.186287 6 C s 6 0.979457 1 C s + 39 -0.890165 9 H s 35 -0.702885 7 H s + 24 -0.686115 5 H s 20 -0.467386 3 H s + 45 0.443864 10 C s 52 -0.438312 12 H s + 15 0.430516 2 C s 37 -0.418098 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.493275D-01 + MO Center= 2.4D-01, 1.6D-01, 4.2D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.955685 4 H s 37 0.864595 8 H s + 6 -0.854568 1 C s 39 -0.765279 9 H s + 52 0.656511 12 H s 45 -0.592721 10 C s + 33 -0.506146 6 C pz 31 -0.476275 6 C px + 47 -0.451280 10 C py 32 -0.448695 6 C py + + Vector 20 Occ=0.000000D+00 E= 1.653669D-01 + MO Center= 3.4D-01, 5.1D-02, 3.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.957717 11 H s 35 0.948355 7 H s + 39 -0.676791 9 H s 37 -0.656530 8 H s + 33 -0.650364 6 C pz 46 0.599770 10 C px + 32 0.593524 6 C py 52 -0.476549 12 H s + 7 0.393866 1 C px 24 0.359137 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.712594D-01 + MO Center= -4.1D-01, -7.5D-02, 1.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.002636 5 H s 52 0.914835 12 H s + 22 -0.854954 4 H s 30 0.684693 6 C s + 7 -0.652560 1 C px 39 -0.640632 9 H s + 46 -0.544721 10 C px 8 0.537873 1 C py + 45 -0.497612 10 C s 9 -0.407288 1 C pz + + Vector 22 Occ=0.000000D+00 E= 1.792076D-01 + MO Center= -5.7D-01, -5.6D-01, -7.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.839771 1 C s 20 -1.114696 3 H s + 24 -0.941414 5 H s 30 -0.939069 6 C s + 45 -0.655045 10 C s 37 0.549494 8 H s + 52 0.530244 12 H s 35 0.500514 7 H s + 22 -0.475489 4 H s 50 0.449333 11 H s + + Vector 23 Occ=0.000000D+00 E= 2.001695D-01 + MO Center= 9.0D-01, 2.5D-01, 1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.454260 6 C s 45 -1.248999 10 C s + 37 -1.080983 8 H s 35 -0.913746 7 H s + 50 0.908939 11 H s 52 0.715929 12 H s + 33 0.660186 6 C pz 15 -0.467646 2 C s + 17 0.396743 2 C py 39 0.392280 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.093619D-01 + MO Center= -1.1D+00, -4.3D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.324880 3 H s 9 1.182782 1 C pz + 22 -0.926399 4 H s 45 -0.841156 10 C s + 24 -0.657571 5 H s 39 -0.497252 9 H s + 50 0.497470 11 H s 15 0.448207 2 C s + 18 -0.412417 2 C pz 35 0.362484 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.351308D-01 + MO Center= -7.6D-02, 5.2D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.984166 11 H s 32 0.968028 6 C py + 35 0.925964 7 H s 24 -0.878997 5 H s + 22 0.832900 4 H s 8 -0.745723 1 C py + 37 -0.723450 8 H s 46 -0.695833 10 C px + 52 0.611342 12 H s 30 0.556962 6 C s + + Vector 26 Occ=0.000000D+00 E= 2.570301D-01 + MO Center= -2.0D-01, -3.4D-01, 8.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.795008 2 C s 6 -1.193149 1 C s + 31 1.107311 6 C px 7 -0.931414 1 C px + 30 -0.918199 6 C s 8 -0.714079 1 C py + 45 -0.703514 10 C s 17 -0.677032 2 C py + 37 -0.518033 8 H s 47 0.419325 10 C py + + Vector 27 Occ=0.000000D+00 E= 3.384478D-01 + MO Center= 1.9D-01, 3.0D-01, 6.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.222322 2 C px 46 -1.442518 10 C px + 30 -1.247809 6 C s 52 1.190367 12 H s + 31 1.056972 6 C px 50 -1.034978 11 H s + 6 0.999656 1 C s 8 0.910921 1 C py + 32 -0.902366 6 C py 7 0.789614 1 C px + + Vector 28 Occ=0.000000D+00 E= 4.046607D-01 + MO Center= 3.9D-02, 1.1D+00, 1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.987987 2 C py 45 -2.920556 10 C s + 47 2.647949 10 C py 15 2.285148 2 C s + 7 0.848337 1 C px 31 -0.736340 6 C px + 6 0.553981 1 C s 37 0.553677 8 H s + 48 -0.534806 10 C pz 22 0.435256 4 H s + + Vector 29 Occ=0.000000D+00 E= 6.489029D-01 + MO Center= -6.0D-02, -5.7D-01, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.693543 6 C px 8 0.575223 1 C py + 27 -0.445390 6 C px 7 -0.432918 1 C px + 3 0.423050 1 C px 21 -0.350800 4 H s + 43 0.343347 10 C py 15 0.333718 2 C s + 36 -0.333798 8 H s 4 -0.303448 1 C py + + + center of mass + -------------- + x = -0.03810511 y = 0.10120510 z = 0.12948483 + + moments of inertia (a.u.) + ------------------ + 196.095185421232 -11.316618600832 14.260605815725 + -11.316618600832 210.092034876504 8.685102975532 + 14.260605815725 8.685102975532 379.278857280950 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.080353 0.681247 0.681247 -1.442847 + 1 0 1 0 -0.210846 -1.153088 -1.153088 2.095331 + 1 0 0 1 -0.103517 -1.793335 -1.793335 3.483153 + + 2 2 0 0 -18.967104 -73.698488 -73.698488 128.429871 + 2 1 1 0 0.329870 -3.699367 -3.699367 7.728603 + 2 1 0 1 0.181799 4.542626 4.542626 -8.903454 + 2 0 2 0 -19.715342 -68.478352 -68.478352 117.241361 + 2 0 1 1 -0.698121 2.585312 2.585312 -5.868745 + 2 0 0 2 -20.992197 -16.833338 -16.833338 12.674480 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.446232 -1.280516 0.321211 0.002321 -0.004464 -0.005161 + 2 C -0.052303 0.304557 0.405325 0.007905 -0.010205 -0.013636 + 3 H -2.902247 -1.924869 -1.614728 -0.004779 -0.004124 -0.003113 + 4 H -4.005905 -0.127161 0.995195 0.007754 0.001421 -0.001701 + 5 H -2.266974 -2.993298 1.475626 0.000854 -0.003120 -0.002456 + 6 C 2.304206 -1.207397 -0.053940 0.006902 -0.008968 0.014899 + 7 H 2.352473 -3.064705 0.916713 0.004167 -0.005199 0.021662 + 8 H 4.074080 -0.197646 0.300133 0.003897 -0.002026 0.000043 + 9 H 1.633281 -0.788178 -2.055449 -0.044205 0.051603 0.004818 + 10 C 0.079743 2.781721 -0.042860 0.004702 -0.004199 -0.017254 + 11 H -1.572256 3.959233 0.019357 0.004773 -0.006857 0.004661 + 12 H 1.932216 3.641768 -0.332107 0.005709 -0.003862 -0.002762 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.32249014230547 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 956.9 + Time prior to 1st pass: 956.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.944D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2321218315 -2.77D+02 1.91D-04 3.69D-05 957.5 + d= 0,ls=0.0,diis 2 -156.2321310077 -9.18D-06 4.93D-05 1.83D-06 957.8 + d= 0,ls=0.0,diis 3 -156.2321309813 2.64D-08 2.35D-05 2.64D-06 958.1 + d= 0,ls=0.0,diis 4 -156.2321313136 -3.32D-07 4.49D-06 1.90D-08 958.4 + d= 0,ls=0.0,diis 5 -156.2321313160 -2.32D-09 1.93D-06 5.94D-09 958.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2321313165 -5.72D-10 8.19D-07 1.90D-09 958.9 + d= 0,ls=0.0,diis 7 -156.2321313168 -2.89D-10 3.14D-07 5.34D-11 959.2 + + + Total DFT energy = -156.232131316828 + One electron energy = -446.390625603449 + Coulomb energy = 194.350271033933 + Exchange-Corr. energy = -24.531225775919 + Nuclear repulsion energy = 120.339449028607 + + Numeric. integr. density = 31.999985378572 + + Total iterative time = 2.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009010D+01 + MO Center= 4.5D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985554 10 C s + + Vector 5 Occ=2.000000D+00 E=-8.430824D-01 + MO Center= 1.2D-01, 5.9D-02, -3.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.449754 2 C s 30 0.187713 6 C s + 10 -0.173396 2 C s 6 0.167637 1 C s + 11 0.163760 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.037610D-01 + MO Center= -8.0D-01, -4.6D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574720 1 C s 30 -0.203595 6 C s + 1 -0.188528 1 C s 2 0.178639 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.661060D-01 + MO Center= 4.3D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.412923 10 C s 30 0.405005 6 C s + 13 -0.200608 2 C py 41 -0.161574 10 C s + 40 0.157837 10 C s + + Vector 8 Occ=2.000000D+00 E=-5.305151D-01 + MO Center= 4.7D-01, 1.3D-01, 7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.461743 2 C s 30 -0.325387 6 C s + 45 -0.302781 10 C s 6 -0.164462 1 C s + 27 -0.160639 6 C px 43 -0.150603 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.762396D-01 + MO Center= -1.2D-01, -1.5D-01, 5.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.178769 2 C px 42 0.170747 10 C px + 15 -0.164520 2 C s 28 0.155782 6 C py + 3 -0.152129 1 C px + + Vector 10 Occ=2.000000D+00 E=-4.496215D-01 + MO Center= -5.5D-02, 1.2D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.207214 2 C py 43 -0.199491 10 C py + 27 0.193465 6 C px 45 -0.183496 10 C s + 4 0.181670 1 C py 17 0.165555 2 C py + 3 -0.156432 1 C px + + Vector 11 Occ=2.000000D+00 E=-4.321237D-01 + MO Center= -6.2D-01, -2.2D-01, 4.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280842 1 C pz 9 0.220960 1 C pz + 19 -0.155917 3 H s 42 0.151065 10 C px + + Vector 12 Occ=2.000000D+00 E=-3.839441D-01 + MO Center= -5.5D-01, -1.1D-03, 6.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.233464 10 C py 13 0.226548 2 C py + 4 -0.205877 1 C py 21 -0.176392 4 H s + 22 -0.171943 4 H s 8 -0.162971 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.761064D-01 + MO Center= 1.0D-01, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245947 10 C px 28 -0.181326 6 C py + 4 0.180418 1 C py 46 0.179569 10 C px + 51 0.150594 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.600332D-01 + MO Center= 1.8D-01, -1.4D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.212093 1 C px 7 0.166289 1 C px + 37 0.166395 8 H s 28 0.161676 6 C py + 13 -0.156939 2 C py 36 0.152600 8 H s + 12 -0.151366 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.394091D-01 + MO Center= 1.1D-01, -3.9D-02, -3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.238480 2 C px 39 -0.191894 9 H s + 16 0.176319 2 C px 27 -0.176773 6 C px + 14 0.171401 2 C pz 28 0.153388 6 C py + + Vector 16 Occ=2.000000D+00 E=-1.758969D-01 + MO Center= 5.2D-01, 4.3D-01, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.429335 10 C pz 33 0.392390 6 C pz + 44 -0.340743 10 C pz 29 0.293477 6 C pz + 18 -0.193156 2 C pz 30 -0.176401 6 C s + 39 -0.172481 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.307001D-02 + MO Center= 1.1D-01, 4.0D-01, -5.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.689359 2 C pz 48 -0.545850 10 C pz + 14 0.373761 2 C pz 20 0.364747 3 H s + 30 0.323777 6 C s 33 -0.292701 6 C pz + 44 -0.291612 10 C pz 45 0.258746 10 C s + 29 -0.172449 6 C pz 35 -0.150382 7 H s + + Vector 18 Occ=0.000000D+00 E= 3.443229D-02 + MO Center= 5.8D-01, -2.6D-01, -7.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.219789 9 H s 30 -0.606104 6 C s + 33 0.453355 6 C pz 20 0.360109 3 H s + 18 0.353916 2 C pz 6 -0.308884 1 C s + 15 -0.281663 2 C s 35 0.247268 7 H s + 38 0.247068 9 H s 29 0.227946 6 C pz + + Vector 19 Occ=0.000000D+00 E= 1.288632D-01 + MO Center= -3.5D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.391001 1 C s 22 -0.859498 4 H s + 24 -0.851206 5 H s 37 -0.649640 8 H s + 52 -0.649554 12 H s 45 0.595487 10 C s + 30 0.543124 6 C s 47 0.504427 10 C py + 50 -0.490210 11 H s 35 -0.479757 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.612747D-01 + MO Center= 2.1D-01, -6.8D-01, 3.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.107422 7 H s 32 0.829309 6 C py + 37 -0.796068 8 H s 8 0.747126 1 C py + 24 0.727503 5 H s 22 -0.660076 4 H s + 6 0.601201 1 C s 15 -0.434048 2 C s + 50 0.363890 11 H s 33 -0.361642 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.646489D-01 + MO Center= -7.7D-01, 1.6D-01, 2.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.944763 4 H s 24 -0.923291 5 H s + 50 0.873232 11 H s 7 0.790981 1 C px + 52 -0.739867 12 H s 46 0.690962 10 C px + 8 -0.535389 1 C py 6 0.478320 1 C s + 30 -0.405558 6 C s 16 0.351898 2 C px + + Vector 22 Occ=0.000000D+00 E= 1.766835D-01 + MO Center= -2.5D-01, -2.0D-01, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.619331 1 C s 20 -1.155959 3 H s + 52 0.800784 12 H s 30 -0.775383 6 C s + 37 0.749240 8 H s 45 -0.717441 10 C s + 24 -0.638357 5 H s 22 -0.536039 4 H s + 35 0.414519 7 H s 31 -0.411199 6 C px + + Vector 23 Occ=0.000000D+00 E= 1.988037D-01 + MO Center= 7.0D-01, -1.2D-01, 1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.715145 6 C s 37 -1.004386 8 H s + 45 -0.986039 10 C s 35 -0.963072 7 H s + 50 0.701472 11 H s 52 0.649215 12 H s + 15 -0.645652 2 C s 20 -0.613488 3 H s + 9 -0.530618 1 C pz 22 0.408562 4 H s + + Vector 24 Occ=0.000000D+00 E= 2.060879D-01 + MO Center= -9.1D-01, 1.6D-01, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.384457 10 C s 20 -1.179646 3 H s + 9 -1.081502 1 C pz 50 -0.862454 11 H s + 22 0.768801 4 H s 24 0.670816 5 H s + 52 -0.666076 12 H s 15 -0.445436 2 C s + 18 0.436557 2 C pz 39 0.376754 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.407558D-01 + MO Center= -3.0D-01, 6.8D-02, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.438372 2 C s 7 -0.969347 1 C px + 50 0.949357 11 H s 6 -0.921501 1 C s + 30 -0.795838 6 C s 45 -0.751285 10 C s + 31 0.721189 6 C px 46 0.707148 10 C px + 24 0.585982 5 H s 32 -0.554854 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.440662D-01 + MO Center= 2.0D-01, -1.3D-01, 2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.406311 2 C s 35 1.001504 7 H s + 37 -0.998873 8 H s 8 -0.928930 1 C py + 32 0.786797 6 C py 22 0.769518 4 H s + 6 -0.765304 1 C s 52 0.664233 12 H s + 31 0.637940 6 C px 50 -0.630762 11 H s + + Vector 27 Occ=0.000000D+00 E= 3.440887D-01 + MO Center= 3.1D-01, 1.7D-01, 7.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.314680 2 C px 30 -1.357137 6 C s + 46 -1.338204 10 C px 32 -1.202435 6 C py + 15 1.084862 2 C s 31 1.048846 6 C px + 52 1.015570 12 H s 50 -1.001019 11 H s + 6 0.945856 1 C s 7 0.855676 1 C px + + Vector 28 Occ=0.000000D+00 E= 3.945833D-01 + MO Center= 1.4D-01, 9.2D-01, -2.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.827635 2 C py 45 -2.430748 10 C s + 47 2.345887 10 C py 15 1.562198 2 C s + 31 -1.151186 6 C px 37 0.743368 8 H s + 7 0.705775 1 C px 30 0.676937 6 C s + 48 -0.495864 10 C pz 52 -0.493519 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.443684D-01 + MO Center= -1.5D-01, -4.2D-01, 2.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.517248 1 C px 8 -0.462857 1 C py + 3 -0.447532 1 C px 31 -0.445030 6 C px + 47 0.443851 10 C py 43 -0.404867 10 C py + 27 0.383875 6 C px 21 0.364675 4 H s + 32 -0.355993 6 C py 39 0.331293 9 H s + + + center of mass + -------------- + x = -0.01640778 y = 0.07433040 z = 0.11198685 + + moments of inertia (a.u.) + ------------------ + 195.886751218427 -10.469212822741 7.581405685379 + -10.469212822741 212.322983749832 18.915978476512 + 7.581405685379 18.915978476512 381.147930492216 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.256673 0.400958 0.400958 -1.058589 + 1 0 1 0 -0.240034 -0.941045 -0.941045 1.642057 + 1 0 0 1 -0.061353 -1.570781 -1.570781 3.080209 + + 2 2 0 0 -19.255844 -74.143950 -74.143950 129.032056 + 2 1 1 0 0.735048 -3.559256 -3.559256 7.853560 + 2 1 0 1 0.168597 2.488929 2.488929 -4.809261 + 2 0 2 0 -20.385523 -68.535455 -68.535455 116.685388 + 2 0 1 1 -0.715924 5.663019 5.663019 -12.041963 + 2 0 0 2 -21.145232 -16.908747 -16.908747 12.672263 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.440907 -1.294925 0.311342 0.001726 -0.003722 -0.003065 + 2 C 0.016360 0.220621 0.301673 0.013012 -0.021755 -0.004355 + 3 H -2.977904 -1.905830 -1.603566 -0.003330 -0.001902 -0.002476 + 4 H -3.945540 -0.095559 1.041266 0.004196 0.000716 -0.001718 + 5 H -2.272793 -2.999601 1.472453 -0.000335 -0.002204 -0.001851 + 6 C 2.363394 -1.262449 0.125234 0.003136 -0.005718 0.027348 + 7 H 2.394979 -3.136497 1.027703 0.003959 -0.003788 0.019555 + 8 H 4.112711 -0.200379 0.291569 0.001285 -0.000785 -0.002338 + 9 H 1.129497 -0.108761 -2.031855 -0.042154 0.057794 -0.011450 + 10 C 0.085848 2.758763 -0.205083 0.007175 -0.008312 -0.027132 + 11 H -1.575332 3.890795 0.007242 0.007253 -0.006572 0.007239 + 12 H 1.927625 3.665825 -0.323598 0.004076 -0.003754 0.000243 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.23213131682817 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 959.9 + Time prior to 1st pass: 959.9 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.944D+05 #integrals = 8.828D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.2300337221 -2.77D+02 2.01D-04 3.95D-05 960.6 + d= 0,ls=0.0,diis 2 -156.2300432306 -9.51D-06 5.21D-05 1.94D-06 960.9 + d= 0,ls=0.0,diis 3 -156.2300430984 1.32D-07 3.00D-05 3.41D-06 961.2 + d= 0,ls=0.0,diis 4 -156.2300435224 -4.24D-07 9.19D-06 1.65D-07 961.5 + d= 0,ls=0.0,diis 5 -156.2300435429 -2.05D-08 3.28D-06 2.29D-08 961.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.2300435464 -3.45D-09 6.13D-07 8.11D-10 962.1 + d= 0,ls=0.0,diis 7 -156.2300435465 -1.23D-10 2.21D-07 3.72D-11 962.4 + + + Total DFT energy = -156.230043546509 + One electron energy = -446.348028607578 + Coulomb energy = 194.326794194615 + Exchange-Corr. energy = -24.530517151543 + Nuclear repulsion energy = 120.321708017998 + + Numeric. integr. density = 31.999980587609 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009034D+01 + MO Center= 1.3D+00, -6.8D-01, 2.2D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985557 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.436141D-01 + MO Center= 1.1D-01, 8.1D-02, -3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.452184 2 C s 45 0.184882 10 C s + 10 -0.173707 2 C s 6 0.167523 1 C s + 11 0.163923 2 C s + + Vector 6 Occ=2.000000D+00 E=-7.039868D-01 + MO Center= -8.4D-01, -4.1D-01, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574861 1 C s 45 -0.200248 10 C s + 1 -0.188637 1 C s 2 0.178774 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.658925D-01 + MO Center= 5.5D-01, 2.0D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412055 6 C s 45 -0.404972 10 C s + 13 -0.176397 2 C py 26 0.161091 6 C s + 25 -0.157443 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.309019D-01 + MO Center= 3.4D-01, 3.7D-01, 4.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.461145 2 C s 45 -0.326978 10 C s + 30 -0.304131 6 C s 43 -0.184625 10 C py + 6 -0.163686 1 C s + + Vector 9 Occ=2.000000D+00 E=-4.764560D-01 + MO Center= -2.1D-01, -2.0D-02, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.186745 1 C px 15 0.165842 2 C s + + Vector 10 Occ=2.000000D+00 E=-4.497295D-01 + MO Center= 4.7D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.222200 1 C py 27 0.199869 6 C px + 30 0.183209 6 C s 42 -0.163360 10 C px + 8 0.158193 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.323756D-01 + MO Center= -5.4D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.261423 1 C pz 9 0.206633 1 C pz + 28 0.176035 6 C py 19 -0.156346 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.835478D-01 + MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.188206 1 C pz 27 0.181732 6 C px + 23 0.178490 5 H s 24 0.174083 5 H s + 12 -0.165310 2 C px 28 -0.165209 6 C py + 43 -0.161803 10 C py 9 0.153237 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.761649D-01 + MO Center= 1.7D-01, 8.7D-02, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.231182 10 C px 28 0.215914 6 C py + 4 -0.188287 1 C py 46 -0.174538 10 C px + 32 0.160207 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.604106D-01 + MO Center= -4.9D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.222895 2 C px 3 0.220254 1 C px + 42 0.201610 10 C px 7 0.175939 1 C px + 27 0.172569 6 C px 52 0.162823 12 H s + 46 0.159749 10 C px + + Vector 15 Occ=2.000000D+00 E=-3.403194D-01 + MO Center= 1.7D-02, 1.1D-01, -5.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254427 2 C py 43 -0.195803 10 C py + 39 -0.191582 9 H s 17 0.188465 2 C py + 44 0.174998 10 C pz + + Vector 16 Occ=2.000000D+00 E=-1.742155D-01 + MO Center= 6.5D-01, 2.2D-01, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.425745 6 C pz 48 -0.399065 10 C pz + 29 0.330612 6 C pz 44 -0.309648 10 C pz + 18 0.209545 2 C pz 45 0.175146 10 C s + 39 0.168293 9 H s 14 0.152476 2 C pz + + Vector 17 Occ=0.000000D+00 E= 2.234164D-02 + MO Center= 4.2D-01, -2.8D-02, -2.2D-04, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.634561 2 C pz 33 -0.543833 6 C pz + 45 0.389152 10 C s 48 -0.351858 10 C pz + 14 0.349678 2 C pz 20 0.320756 3 H s + 29 -0.291795 6 C pz 30 0.280892 6 C s + 44 -0.204188 10 C pz 50 -0.173321 11 H s + + Vector 18 Occ=0.000000D+00 E= 3.289114D-02 + MO Center= 1.5D-01, 3.8D-01, -8.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.229495 9 H s 45 -0.544196 10 C s + 18 0.446678 2 C pz 20 0.401339 3 H s + 48 0.395961 10 C pz 6 -0.312097 1 C s + 15 -0.298650 2 C s 38 0.242772 9 H s + 50 0.216650 11 H s 14 0.197059 2 C pz + + Vector 19 Occ=0.000000D+00 E= 1.286377D-01 + MO Center= -3.5D-01, -1.5D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.392161 1 C s 24 -0.863371 5 H s + 22 -0.852377 4 H s 37 -0.645839 8 H s + 52 -0.645166 12 H s 30 0.593218 6 C s + 45 0.548766 10 C s 47 0.531360 10 C py + 35 -0.489903 7 H s 50 -0.486717 11 H s + + Vector 20 Occ=0.000000D+00 E= 1.615043D-01 + MO Center= -5.1D-01, 5.8D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.099924 11 H s 46 0.867962 10 C px + 52 -0.797337 12 H s 22 0.731813 4 H s + 7 0.697473 1 C px 24 -0.665827 5 H s + 6 0.608656 1 C s 15 -0.442969 2 C s + 8 -0.398601 1 C py 35 0.362516 7 H s + + Vector 21 Occ=0.000000D+00 E= 1.644652D-01 + MO Center= -3.3D-01, -6.5D-01, 4.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.933419 1 C py 22 -0.935304 4 H s + 24 0.934250 5 H s 35 0.879018 7 H s + 37 -0.725473 8 H s 32 0.665666 6 C py + 6 0.512185 1 C s 45 -0.405863 10 C s + 15 -0.325981 2 C s 17 0.284553 2 C py + + Vector 22 Occ=0.000000D+00 E= 1.766434D-01 + MO Center= -2.6D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.611878 1 C s 20 -1.155723 3 H s + 37 0.814149 8 H s 45 -0.766330 10 C s + 52 0.750040 12 H s 30 -0.720210 6 C s + 22 -0.618521 4 H s 24 -0.550133 5 H s + 31 -0.454106 6 C px 50 0.409795 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.991021D-01 + MO Center= 2.4D-01, 7.1D-01, 1.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.723084 10 C s 52 -1.004820 12 H s + 30 -0.988129 6 C s 50 -0.969099 11 H s + 35 0.697690 7 H s 37 0.654225 8 H s + 15 -0.635732 2 C s 20 -0.610058 3 H s + 9 -0.564521 1 C pz 24 0.406894 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.058813D-01 + MO Center= -3.3D-01, -8.6D-01, 2.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.389034 6 C s 20 -1.179773 3 H s + 9 -1.086331 1 C pz 35 -0.862887 7 H s + 24 0.769505 5 H s 22 0.668246 4 H s + 37 -0.665471 8 H s 15 -0.456923 2 C s + 18 0.390039 2 C pz 39 0.383191 9 H s + + Vector 25 Occ=0.000000D+00 E= 2.403339D-01 + MO Center= -1.6D-01, -2.3D-01, 2.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.509267 2 C s 6 -0.962509 1 C s + 35 0.915324 7 H s 47 0.867677 10 C py + 8 -0.804650 1 C py 45 -0.798509 10 C s + 30 -0.769088 6 C s 7 -0.624927 1 C px + 31 0.621313 6 C px 22 0.553091 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.444212D-01 + MO Center= -3.3D-04, 3.2D-01, 1.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270642 2 C s 46 1.037444 10 C px + 50 1.025807 11 H s 52 -1.008684 12 H s + 7 -0.873412 1 C px 24 0.770213 5 H s + 6 -0.702941 1 C s 37 0.688932 8 H s + 35 -0.681870 7 H s 32 -0.654864 6 C py + + Vector 27 Occ=0.000000D+00 E= 3.444097D-01 + MO Center= 2.9D-01, 2.1D-01, 6.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.732015 2 C py 16 1.539716 2 C px + 47 1.487644 10 C py 32 -1.434041 6 C py + 45 -1.357734 10 C s 7 1.139126 1 C px + 15 1.111599 2 C s 37 1.006714 8 H s + 35 -0.998079 7 H s 6 0.942601 1 C s + + Vector 28 Occ=0.000000D+00 E= 3.943345D-01 + MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.399963 6 C s 16 2.242625 2 C px + 31 2.188497 6 C px 17 -1.764347 2 C py + 15 1.515124 2 C s 32 -0.987648 6 C py + 47 -0.854821 10 C py 8 0.826322 1 C py + 46 -0.807606 10 C px 52 0.750116 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.444826D-01 + MO Center= -4.4D-01, 8.7D-02, -5.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.621703 1 C py 46 -0.540581 10 C px + 4 -0.482939 1 C py 42 0.404521 10 C px + 31 0.391429 6 C px 23 0.367037 5 H s + 9 -0.358143 1 C pz 27 -0.357500 6 C px + 39 0.331586 9 H s 49 -0.284914 11 H s + + + center of mass + -------------- + x = 0.02190429 y = 0.00782011 z = 0.12166940 + + moments of inertia (a.u.) + ------------------ + 196.332903625511 -11.870240368889 -1.047733116814 + -11.870240368889 216.622848524877 33.718103251685 + -1.047733116814 33.718103251685 376.870130046143 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.333124 -0.100998 -0.100998 -0.131127 + 1 0 1 0 -0.119014 -0.076481 -0.076481 0.033948 + 1 0 0 1 -0.084009 -1.700197 -1.700197 3.316386 + + 2 2 0 0 -19.300959 -73.966232 -73.966232 128.631505 + 2 1 1 0 0.678133 -4.082757 -4.082757 8.843646 + 2 1 0 1 -0.442935 -0.263354 -0.263354 0.083772 + 2 0 2 0 -20.054411 -67.302464 -67.302464 114.550517 + 2 0 1 1 0.311330 10.410770 10.410770 -20.510209 + 2 0 0 2 -21.455676 -18.352354 -18.352354 15.249033 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.426762 -1.319632 0.314485 -0.001821 0.002504 -0.003828 + 2 C 0.137365 0.008804 0.327305 -0.010995 0.020245 -0.009429 + 3 H -2.983853 -1.896149 -1.604791 -0.002895 -0.002320 -0.002344 + 4 H -3.920441 -0.085220 1.040277 -0.001798 0.000301 -0.002228 + 5 H -2.294255 -3.014782 1.474267 0.002832 0.002645 -0.001998 + 6 C 2.378665 -1.293703 0.407747 -0.000049 0.004018 -0.028523 + 7 H 2.437229 -3.196008 1.091161 -0.002378 0.010634 0.004762 + 8 H 4.120792 -0.211067 0.265333 -0.001199 0.005249 -0.001166 + 9 H 0.750726 0.554682 -2.130105 0.027402 -0.063566 0.006667 + 10 C 0.139214 2.672429 -0.465169 -0.006267 0.010783 0.023678 + 11 H -1.541340 3.813033 -0.031597 -0.003125 0.008822 0.016973 + 12 H 1.929122 3.662069 -0.294362 0.000293 0.000683 -0.002565 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.23004354650891 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 963.1 + Time prior to 1st pass: 963.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.943D+05 #integrals = 8.851D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3208851764 -2.77D+02 1.24D-04 2.77D-05 963.7 + d= 0,ls=0.0,diis 2 -156.3208915229 -6.35D-06 3.11D-05 6.89D-07 964.0 + d= 0,ls=0.0,diis 3 -156.3208915283 -5.41D-09 1.55D-05 9.53D-07 964.3 + d= 0,ls=0.0,diis 4 -156.3208916516 -1.23D-07 3.59D-06 3.60D-08 964.6 + d= 0,ls=0.0,diis 5 -156.3208916555 -3.95D-09 1.35D-06 6.51D-09 964.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3208916564 -8.67D-10 2.62D-07 1.16D-10 965.1 + d= 0,ls=0.0,diis 7 -156.3208916564 -2.13D-11 4.44D-08 1.80D-12 965.4 + + + Total DFT energy = -156.320891656427 + One electron energy = -446.986507439680 + Coulomb energy = 194.740720901883 + Exchange-Corr. energy = -24.586917914698 + Nuclear repulsion energy = 120.511812796068 + + Numeric. integr. density = 32.000017803629 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009324D+01 + MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985411 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.219899D-01 + MO Center= 9.0D-02, 8.6D-02, 1.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.372486 2 C s 45 0.253867 10 C s + 6 0.191816 1 C s 10 -0.163982 2 C s + 11 0.162704 2 C s 30 0.159935 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.960226D-01 + MO Center= -7.9D-01, -2.7D-01, 7.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559474 1 C s 45 -0.299505 10 C s + 1 -0.182921 1 C s 2 0.172907 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.731726D-01 + MO Center= 5.7D-01, 9.2D-02, 7.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.423344 6 C s 45 -0.400750 10 C s + 26 0.170499 6 C s 25 -0.164001 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.185369D-01 + MO Center= 3.3D-01, 8.5D-02, 9.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476983 2 C s 30 -0.285431 6 C s + 45 -0.248730 10 C s 6 -0.181418 1 C s + 43 -0.180918 10 C py 27 -0.169248 6 C px + + Vector 9 Occ=2.000000D+00 E=-4.655711D-01 + MO Center= -5.7D-02, 2.9D-01, -6.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.180535 10 C py 49 0.154613 11 H s + + Vector 10 Occ=2.000000D+00 E=-4.459524D-01 + MO Center= 1.5D-01, -7.1D-02, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.208467 1 C py 42 -0.192957 10 C px + 12 -0.189254 2 C px 27 0.181119 6 C px + 30 0.157586 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.321420D-01 + MO Center= -1.3D-01, -2.1D-01, 6.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.210216 6 C py 44 0.167867 10 C pz + 21 0.153715 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.926330D-01 + MO Center= -7.7D-01, -3.3D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.308649 1 C pz 9 0.246062 1 C pz + 19 -0.206536 3 H s 20 -0.194854 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.735192D-01 + MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207672 1 C py 27 -0.192885 6 C px + 3 -0.183443 1 C px 21 0.181497 4 H s + 22 0.176833 4 H s 8 0.166062 1 C py + 36 -0.166561 8 H s 42 0.161949 10 C px + 37 -0.161078 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.565109D-01 + MO Center= -8.5D-02, 5.8D-01, -1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.249743 10 C px 12 0.242343 2 C px + 3 -0.203774 1 C px 46 -0.201480 10 C px + 52 -0.197457 12 H s 51 -0.185381 12 H s + 27 -0.161812 6 C px 7 -0.160361 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.240787D-01 + MO Center= 1.4D-01, 1.5D-01, 1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.297947 2 C py 44 0.223841 10 C pz + 17 0.218051 2 C py 43 -0.204898 10 C py + 48 0.184521 10 C pz 4 -0.154477 1 C py + 47 -0.154577 10 C py 35 0.151749 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.229314D-01 + MO Center= 6.2D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.371396 6 C pz 29 0.336677 6 C pz + 18 0.329451 2 C pz 14 0.287564 2 C pz + 48 -0.188264 10 C pz 44 -0.184400 10 C pz + 39 0.153679 9 H s + + Vector 17 Occ=0.000000D+00 E= 2.964181D-02 + MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.637858 2 C pz 33 -0.583898 6 C pz + 20 0.449031 3 H s 39 0.394570 9 H s + 14 0.368205 2 C pz 29 -0.294500 6 C pz + 6 -0.211175 1 C s 9 0.172394 1 C pz + 52 -0.159391 12 H s 32 -0.150919 6 C py + + Vector 18 Occ=0.000000D+00 E= 1.061709D-01 + MO Center= -3.1D-01, 5.8D-01, -3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.185159 10 C s 6 0.963888 1 C s + 39 -0.906046 9 H s 50 -0.700454 11 H s + 22 -0.677392 4 H s 20 -0.464846 3 H s + 30 0.436473 6 C s 15 0.429321 2 C s + 48 -0.431451 10 C pz 37 -0.428792 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.487097D-01 + MO Center= 2.5D-01, 1.1D-01, 1.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -0.963425 5 H s 6 0.878767 1 C s + 52 -0.858117 12 H s 39 0.769474 9 H s + 37 -0.655079 8 H s 30 0.597314 6 C s + 46 0.541731 10 C px 48 0.533416 10 C pz + 31 0.448839 6 C px 35 -0.447062 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.650637D-01 + MO Center= 2.0D-01, 3.1D-01, 5.9D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.963754 11 H s 35 0.943896 7 H s + 46 0.773809 10 C px 52 -0.668798 12 H s + 39 -0.656756 9 H s 32 0.573295 6 C py + 48 -0.522536 10 C pz 37 -0.485752 8 H s + 7 0.480737 1 C px 22 0.360117 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.711714D-01 + MO Center= -3.3D-01, -2.6D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.028181 4 H s 8 -0.905660 1 C py + 37 0.898799 8 H s 24 -0.847077 5 H s + 45 0.692920 10 C s 39 -0.638068 9 H s + 47 -0.486731 10 C py 30 -0.476877 6 C s + 32 -0.448079 6 C py 20 -0.341848 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.790991D-01 + MO Center= -7.5D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.834034 1 C s 20 -1.122833 3 H s + 22 -0.920542 4 H s 45 -0.913708 10 C s + 30 -0.667931 6 C s 37 0.558203 8 H s + 52 0.548197 12 H s 50 0.503904 11 H s + 24 -0.491346 5 H s 35 0.438771 7 H s + + Vector 23 Occ=0.000000D+00 E= 1.999201D-01 + MO Center= 6.6D-01, 6.8D-01, 1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.459820 10 C s 30 -1.258506 6 C s + 52 -1.079567 12 H s 35 0.914011 7 H s + 50 -0.908962 11 H s 37 0.723378 8 H s + 48 0.588809 10 C pz 15 -0.462841 2 C s + 17 -0.447679 2 C py 39 0.376829 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.092589D-01 + MO Center= -9.3D-01, -7.3D-01, -1.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.325518 3 H s 9 1.218917 1 C pz + 24 -0.928624 5 H s 30 -0.836389 6 C s + 22 -0.654184 4 H s 39 -0.498800 9 H s + 35 0.494994 7 H s 15 0.458361 2 C s + 18 -0.404141 2 C pz 50 0.368549 11 H s + + Vector 25 Occ=0.000000D+00 E= 2.349826D-01 + MO Center= -3.3D-02, -2.7D-02, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.991195 7 H s 50 -0.919720 11 H s + 22 0.879893 4 H s 24 -0.824926 5 H s + 46 -0.823132 10 C px 8 -0.769855 1 C py + 52 0.713271 12 H s 32 0.611802 6 C py + 37 -0.602860 8 H s 47 0.576859 10 C py + + Vector 26 Occ=0.000000D+00 E= 2.566568D-01 + MO Center= -4.2D-01, 3.1D-02, 3.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.784132 2 C s 6 -1.193454 1 C s + 7 -1.079729 1 C px 47 0.982251 10 C py + 45 -0.905422 10 C s 30 -0.694720 6 C s + 16 -0.675493 2 C px 52 -0.529935 12 H s + 46 0.491750 10 C px 8 -0.452628 1 C py + + Vector 27 Occ=0.000000D+00 E= 3.382813D-01 + MO Center= 3.4D-01, 3.1D-02, 4.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.821952 2 C py 47 1.318570 10 C py + 32 -1.300931 6 C py 45 -1.250914 10 C s + 16 1.197318 2 C px 37 1.190401 8 H s + 7 1.171303 1 C px 35 -1.034559 7 H s + 6 0.996875 1 C s 31 -0.578709 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.046783D-01 + MO Center= 9.7D-01, -5.1D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.916084 6 C s 16 2.688368 2 C px + 31 2.359439 6 C px 15 2.282144 2 C s + 17 -1.343074 2 C py 32 -1.317163 6 C py + 8 0.863854 1 C py 46 -0.744818 10 C px + 6 0.552000 1 C s 52 0.554293 12 H s + + Vector 29 Occ=0.000000D+00 E= 6.486431D-01 + MO Center= -5.3D-01, 2.5D-01, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.613244 1 C py 47 -0.552204 10 C py + 4 -0.489970 1 C py 46 -0.451211 10 C px + 42 0.392521 10 C px 23 0.351560 5 H s + 51 0.332535 12 H s 15 -0.329884 2 C s + 27 -0.328974 6 C px 9 -0.323847 1 C pz + + + center of mass + -------------- + x = 0.03280568 y = -0.02120375 z = 0.14822101 + + moments of inertia (a.u.) + ------------------ + 195.210058136552 -13.797637070137 -5.851961699277 + -13.797637070137 221.743063421752 43.057302019428 + -5.851961699277 43.057302019428 368.725184999840 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.208712 -0.131740 -0.131740 0.054767 + 1 0 1 0 0.011480 0.237992 0.237992 -0.464503 + 1 0 0 1 -0.133895 -2.009739 -2.009739 3.885583 + + 2 2 0 0 -19.103538 -73.538847 -73.538847 127.974155 + 2 1 1 0 0.338486 -4.770076 -4.770076 9.878637 + 2 1 0 1 -0.335075 -1.647699 -1.647699 2.960323 + 2 0 2 0 -19.306989 -65.296665 -65.296665 111.286342 + 2 0 1 1 0.162490 13.294153 13.294153 -26.425816 + 2 0 0 2 -21.275306 -20.151262 -20.151262 19.027218 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.417795 -1.328665 0.328203 -0.002008 0.003018 -0.006377 + 2 C 0.161683 -0.070076 0.460547 -0.002745 0.009066 -0.017454 + 3 H -2.959110 -1.826048 -1.628806 -0.005675 -0.002716 -0.003242 + 4 H -3.912588 -0.083115 1.043830 -0.001918 0.001576 -0.003193 + 5 H -2.345991 -3.059784 1.430528 0.005413 0.005449 -0.002312 + 6 C 2.374419 -1.274050 0.572672 0.001121 0.002156 -0.018609 + 7 H 2.494162 -3.224996 1.120557 -0.003713 0.008368 0.002573 + 8 H 4.106956 -0.200587 0.253734 0.000174 0.006030 -0.004224 + 9 H 0.445746 1.308160 -2.368214 0.019953 -0.062821 0.021973 + 10 C 0.181366 2.551744 -0.623370 -0.005992 0.014374 0.012304 + 11 H -1.485047 3.717468 -0.114108 -0.005100 0.011007 0.019437 + 12 H 1.912593 3.630681 -0.280256 0.000491 0.004493 -0.000875 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.09 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.32089165642719 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 966.1 + Time prior to 1st pass: 966.1 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.927D+05 #integrals = 8.819D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3602814719 -2.76D+02 1.27D-04 3.50D-05 966.6 + d= 0,ls=0.0,diis 2 -156.3602890101 -7.54D-06 2.47D-05 5.66D-07 966.9 + d= 0,ls=0.0,diis 3 -156.3602890651 -5.50D-08 9.99D-06 5.15D-07 967.2 + d= 0,ls=0.0,diis 4 -156.3602891309 -6.58D-08 2.33D-06 1.03D-08 967.5 + d= 0,ls=0.0,diis 5 -156.3602891314 -5.17D-10 1.29D-06 6.39D-09 967.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3602891323 -8.53D-10 2.44D-07 1.31D-10 968.1 + d= 0,ls=0.0,diis 7 -156.3602891323 -2.10D-11 9.55D-08 8.25D-12 968.3 + + + Total DFT energy = -156.360289132282 + One electron energy = -446.118475321339 + Coulomb energy = 194.334862279907 + Exchange-Corr. energy = -24.602375885115 + Nuclear repulsion energy = 120.025699794265 + + Numeric. integr. density = 31.999978898904 + + Total iterative time = 2.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.009804D+01 + MO Center= 1.3D+00, -6.6D-01, 3.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985208 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.093388D-01 + MO Center= 6.1D-02, 4.9D-02, 3.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.341723 2 C s 45 0.253484 10 C s + 6 0.220866 1 C s 30 0.184111 6 C s + 11 0.168059 2 C s 10 -0.162068 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.919585D-01 + MO Center= -7.4D-01, -1.2D-01, 1.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536509 1 C s 45 -0.354792 10 C s + 1 -0.175858 1 C s 2 0.166445 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.768995D-01 + MO Center= 5.0D-01, 1.2D-01, 3.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414169 6 C s 45 -0.398504 10 C s + 26 0.169550 6 C s 25 -0.162019 6 C s + + Vector 8 Occ=2.000000D+00 E=-5.173630D-01 + MO Center= 3.7D-01, -1.5D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.476799 2 C s 30 -0.285358 6 C s + 45 -0.203237 10 C s 6 -0.185596 1 C s + 27 -0.184484 6 C px 43 -0.156452 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.527905D-01 + MO Center= 2.7D-01, -7.2D-02, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.237719 6 C py 3 -0.157773 1 C px + 34 -0.155805 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.444935D-01 + MO Center= 9.4D-02, -3.7D-03, 9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198562 1 C py 27 0.193506 6 C px + 12 -0.165654 2 C px 42 -0.163722 10 C px + 43 -0.153821 10 C py 51 -0.152690 12 H s + 23 -0.150809 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.360021D-01 + MO Center= -3.8D-01, 3.0D-01, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.243119 10 C pz 38 -0.176730 9 H s + 48 0.171072 10 C pz 39 -0.158268 9 H s + 5 0.157259 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.881028D-01 + MO Center= -9.2D-01, -3.8D-02, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312768 1 C pz 9 0.249521 1 C pz + 19 -0.210750 3 H s 20 -0.197905 3 H s + 44 -0.182395 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.717677D-01 + MO Center= -3.1D-01, -3.6D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.222535 1 C py 27 -0.198981 6 C px + 3 -0.185172 1 C px 8 0.179056 1 C py + 21 0.170971 4 H s 23 -0.171523 5 H s + 22 0.167387 4 H s 24 -0.158435 5 H s + 36 -0.154477 8 H s 37 -0.151935 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.612678D-01 + MO Center= 5.8D-02, 7.1D-01, -7.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271722 10 C px 12 -0.240750 2 C px + 46 0.223961 10 C px 51 0.184196 12 H s + 52 0.184997 12 H s 3 0.181547 1 C px + 27 0.166933 6 C px 50 -0.158774 11 H s + 49 -0.150435 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.298691D-01 + MO Center= 2.0D-01, -3.7D-02, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.280835 2 C py 43 -0.231634 10 C py + 17 0.194728 2 C py 47 -0.178469 10 C py + 4 -0.170583 1 C py 28 -0.168870 6 C py + 44 0.168672 10 C pz 35 0.164672 7 H s + 3 -0.150693 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.369314D-01 + MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.367546 6 C pz 29 0.339908 6 C pz + 18 0.318926 2 C pz 14 0.299590 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.312270D-02 + MO Center= 4.4D-01, -2.8D-01, 1.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.607319 6 C pz 18 0.588083 2 C pz + 20 0.406563 3 H s 14 0.359935 2 C pz + 39 0.353383 9 H s 29 -0.315035 6 C pz + 17 0.175600 2 C py 6 -0.162214 1 C s + 32 -0.162659 6 C py 9 0.155829 1 C pz + + Vector 18 Occ=0.000000D+00 E= 1.173045D-01 + MO Center= -3.5D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245113 1 C s 45 1.184514 10 C s + 22 -0.733664 4 H s 50 -0.662442 11 H s + 39 -0.645066 9 H s 52 -0.616531 12 H s + 24 -0.605059 5 H s 30 0.584665 6 C s + 20 -0.580322 3 H s 37 -0.559699 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.589383D-01 + MO Center= 1.2D-02, 5.1D-01, -2.1D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.947522 12 H s 46 -0.814793 10 C px + 24 0.725282 5 H s 50 -0.710368 11 H s + 37 0.674645 8 H s 22 -0.647191 4 H s + 39 -0.576937 9 H s 30 -0.492218 6 C s + 7 -0.480452 1 C px 8 0.481202 1 C py + + Vector 20 Occ=0.000000D+00 E= 1.690777D-01 + MO Center= 3.6D-01, -5.8D-01, 3.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.153907 7 H s 32 0.764984 6 C py + 24 0.720076 5 H s 37 -0.704940 8 H s + 8 0.626580 1 C py 50 0.522243 11 H s + 48 -0.384197 10 C pz 22 -0.367687 4 H s + 46 0.363342 10 C px 52 -0.363790 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.790432D-01 + MO Center= 2.9D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.049678 6 C s 37 -0.898046 8 H s + 20 0.800040 3 H s 39 0.752890 9 H s + 24 0.678388 5 H s 6 -0.639425 1 C s + 8 0.582344 1 C py 50 -0.582002 11 H s + 22 -0.534768 4 H s 45 -0.505514 10 C s + + Vector 22 Occ=0.000000D+00 E= 1.837225D-01 + MO Center= -7.9D-01, 3.0D-01, -3.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.751767 1 C s 45 -1.573429 10 C s + 39 1.016026 9 H s 22 -0.920538 4 H s + 20 -0.774947 3 H s 24 -0.665866 5 H s + 52 0.666730 12 H s 50 0.531402 11 H s + 48 0.374531 10 C pz 7 -0.290745 1 C px + + Vector 23 Occ=0.000000D+00 E= 2.035444D-01 + MO Center= 1.9D-01, 8.3D-03, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.385335 6 C s 35 -0.923046 7 H s + 45 -0.894944 10 C s 52 0.709653 12 H s + 37 -0.697614 8 H s 50 0.700720 11 H s + 9 -0.662537 1 C pz 20 -0.658522 3 H s + 22 0.616183 4 H s 48 -0.595649 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.087722D-01 + MO Center= -8.9D-01, 2.4D-01, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.144927 3 H s 9 0.995610 1 C pz + 39 -0.930865 9 H s 50 0.876563 11 H s + 48 -0.766037 10 C pz 22 -0.666516 4 H s + 24 -0.608663 5 H s 52 0.468078 12 H s + 45 -0.459865 10 C s 47 -0.388830 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.330001D-01 + MO Center= 1.2D-02, 4.4D-02, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938322 5 H s 52 -0.906161 12 H s + 35 -0.863535 7 H s 46 0.851844 10 C px + 22 -0.816120 4 H s 50 0.806426 11 H s + 8 0.795018 1 C py 37 0.637249 8 H s + 15 -0.609069 2 C s 45 0.566109 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.574070D-01 + MO Center= -3.4D-01, 8.7D-02, -4.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.819285 2 C s 6 -1.127527 1 C s + 7 -1.047360 1 C px 45 -1.028650 10 C s + 47 1.012544 10 C py 30 -0.742825 6 C s + 16 -0.633443 2 C px 8 -0.463116 1 C py + 52 -0.463485 12 H s 46 0.449371 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.437380D-01 + MO Center= 2.7D-01, 1.6D-02, 4.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.859434 2 C py 32 -1.295825 6 C py + 47 1.264679 10 C py 7 1.236069 1 C px + 16 1.236128 2 C px 37 1.181009 8 H s + 45 -1.175554 10 C s 6 1.041104 1 C s + 35 -1.043330 7 H s 31 -0.604082 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.178355D-01 + MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.942426 6 C s 16 2.735293 2 C px + 31 2.441799 6 C px 15 2.299671 2 C s + 17 -1.362124 2 C py 32 -1.341102 6 C py + 8 0.907753 1 C py 46 -0.766133 10 C px + 52 0.577199 12 H s 6 0.558633 1 C s + + Vector 29 Occ=0.000000D+00 E= 6.520999D-01 + MO Center= -4.6D-01, 1.6D-01, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.582263 1 C py 46 -0.486263 10 C px + 4 -0.467250 1 C py 47 -0.420526 10 C py + 42 0.398890 10 C px 27 -0.375183 6 C px + 23 0.370141 5 H s 51 0.335357 12 H s + 21 -0.290836 4 H s 31 0.288103 6 C px + + + center of mass + -------------- + x = 0.02177729 y = -0.00443843 z = 0.11743545 + + moments of inertia (a.u.) + ------------------ + 200.353630768250 -13.654894484274 -8.722038013211 + -13.654894484274 224.617338275563 49.197465561223 + -8.722038013211 49.197465561223 369.239300624070 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.174782 0.125825 0.125825 -0.426432 + 1 0 1 0 0.037907 -0.135856 -0.135856 0.309620 + 1 0 0 1 -0.170118 -1.497244 -1.497244 2.824370 + + 2 2 0 0 -19.035546 -73.217235 -73.217235 127.398923 + 2 1 1 0 0.249012 -4.705829 -4.705829 9.660670 + 2 1 0 1 -0.206205 -2.462753 -2.462753 4.719301 + 2 0 2 0 -19.173438 -66.021843 -66.021843 112.870247 + 2 0 1 1 -0.220287 15.224140 15.224140 -30.668567 + 2 0 0 2 -20.916093 -21.220394 -21.220394 21.524696 + + + Parallel integral file used 22 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.410904 -1.337299 0.322979 -0.001539 0.001709 -0.003045 + 2 C 0.162646 -0.068241 0.378912 -0.000843 0.002299 -0.000333 + 3 H -3.015524 -1.677917 -1.645754 -0.003473 -0.001132 -0.002210 + 4 H -3.872886 -0.138585 1.175027 -0.001740 0.001153 -0.002769 + 5 H -2.338504 -3.152368 1.291660 0.002585 0.003040 -0.001782 + 6 C 2.371562 -1.243500 0.639758 0.000121 0.001976 -0.005969 + 7 H 2.512216 -3.218237 1.141012 -0.001847 0.003141 -0.000342 + 8 H 4.105151 -0.192723 0.274551 -0.000425 0.004530 -0.004958 + 9 H 0.030300 1.945773 -2.683570 0.007530 -0.024413 0.012817 + 10 C 0.153976 2.554824 -0.713859 -0.000648 0.002611 0.002719 + 11 H -1.433537 3.720688 -0.067414 0.000108 0.002630 0.006362 + 12 H 1.922673 3.588286 -0.427882 0.000171 0.002456 -0.000490 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.36028913228176 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + scf ss sme 0.0000000000000000 2.5691413583744820E-322 + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 969.0 + Time prior to 1st pass: 969.0 + + Integral file = ./neb-isobutene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 214184 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.915D+05 #integrals = 8.795D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./neb-isobutene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1142228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.22 12221529 + Stack Space remaining (MW): 13.11 13106621 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709627742 -2.76D+02 4.92D-05 6.73D-06 969.7 + d= 0,ls=0.0,diis 2 -156.3709643944 -1.62D-06 8.96D-06 8.39D-08 970.0 + d= 0,ls=0.0,diis 3 -156.3709644066 -1.23D-08 3.62D-06 6.15D-08 970.3 + d= 0,ls=0.0,diis 4 -156.3709644144 -7.81D-09 7.11D-07 9.20D-10 970.6 + d= 0,ls=0.0,diis 5 -156.3709644145 -2.86D-11 4.15D-07 7.13D-10 970.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -156.3709644146 -9.52D-11 6.07D-08 1.01D-11 971.2 + d= 0,ls=0.0,diis 7 -156.3709644146 -1.42D-12 3.40D-08 9.73D-13 971.5 + + + Total DFT energy = -156.370964414572 + One electron energy = -445.083418544384 + Coulomb energy = 193.811115590861 + Exchange-Corr. energy = -24.593875600901 + Nuclear repulsion energy = 119.495214139853 + + Numeric. integr. density = 31.999981528000 + + Total iterative time = 2.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 4 Occ=2.000000D+00 E=-1.010071D+01 + MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985112 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.045557D-01 + MO Center= 4.7D-02, 1.7D-02, 2.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333779 2 C s 45 0.244302 10 C s + 6 0.234000 1 C s 30 0.195973 6 C s + 11 0.171002 2 C s 10 -0.162048 2 C s + + Vector 6 Occ=2.000000D+00 E=-6.904048D-01 + MO Center= -6.7D-01, 5.5D-02, -6.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509114 1 C s 45 -0.403695 10 C s + 1 -0.166963 1 C s 2 0.158050 1 C s + + Vector 7 Occ=2.000000D+00 E=-6.785355D-01 + MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.413905 6 C s 45 -0.364004 10 C s + 6 -0.206843 1 C s 26 0.171198 6 C s + 25 -0.162695 6 C s 12 0.156496 2 C px + + Vector 8 Occ=2.000000D+00 E=-5.192042D-01 + MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468383 2 C s 30 -0.283890 6 C s + 45 -0.190641 10 C s 6 -0.185908 1 C s + 27 -0.184766 6 C px 43 -0.153696 10 C py + + Vector 9 Occ=2.000000D+00 E=-4.519590D-01 + MO Center= 4.0D-01, -1.9D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.251216 6 C py 3 -0.173425 1 C px + 34 -0.161962 7 H s 32 0.160291 6 C py + + Vector 10 Occ=2.000000D+00 E=-4.436035D-01 + MO Center= 7.1D-02, -7.1D-02, 8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.217051 1 C py 27 0.207327 6 C px + 12 -0.173510 2 C px 42 -0.166263 10 C px + 8 0.156511 1 C py 23 -0.155684 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.318283D-01 + MO Center= -6.1D-01, 4.2D-01, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.243842 10 C pz 5 0.216363 1 C pz + 48 0.178486 10 C pz 38 -0.159606 9 H s + 9 0.158408 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.848642D-01 + MO Center= -8.8D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.285461 1 C pz 44 -0.238476 10 C pz + 9 0.228364 1 C pz 48 -0.190149 10 C pz + 19 -0.185201 3 H s 20 -0.170726 3 H s + 38 0.166072 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.701570D-01 + MO Center= -2.8D-01, -3.1D-01, 1.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231194 1 C py 23 -0.190508 5 H s + 8 0.185638 1 C py 42 0.180525 10 C px + 24 -0.179386 5 H s 27 -0.167919 6 C px + 3 -0.153920 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.640727D-01 + MO Center= 6.6D-02, 5.5D-01, -9.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.255520 10 C px 12 0.242523 2 C px + 46 -0.213261 10 C px 3 -0.186496 1 C px + 27 -0.185835 6 C px 51 -0.159941 12 H s + 52 -0.155205 12 H s 16 0.151910 2 C px + + Vector 15 Occ=2.000000D+00 E=-3.334437D-01 + MO Center= 2.1D-01, -9.4D-02, 7.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259213 2 C py 43 -0.240499 10 C py + 47 -0.186310 10 C py 3 -0.182076 1 C px + 17 0.177958 2 C py 4 -0.166981 1 C py + 28 -0.163872 6 C py 35 0.158627 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407593D-01 + MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.365313 6 C pz 29 0.337225 6 C pz + 18 0.304013 2 C pz 14 0.294957 2 C pz + + Vector 17 Occ=0.000000D+00 E= 3.526504D-02 + MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.612289 6 C pz 18 0.581399 2 C pz + 14 0.357149 2 C pz 20 0.335727 3 H s + 29 -0.324650 6 C pz 39 0.314035 9 H s + 22 -0.200910 4 H s 17 0.195909 2 C py + 32 -0.182656 6 C py 50 -0.181632 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.189693D-01 + MO Center= -3.1D-01, 2.1D-01, -9.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.260335 1 C s 45 1.203937 10 C s + 22 -0.675935 4 H s 52 -0.674885 12 H s + 24 -0.656272 5 H s 30 0.643148 6 C s + 50 -0.639307 11 H s 20 -0.617479 3 H s + 39 -0.608138 9 H s 37 -0.557718 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.582622D-01 + MO Center= -1.5D-01, 4.3D-01, -6.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.885667 12 H s 46 0.830074 10 C px + 50 0.702041 11 H s 22 0.694231 4 H s + 24 -0.694816 5 H s 37 -0.619983 8 H s + 39 0.607977 9 H s 8 -0.519037 1 C py + 20 0.509753 3 H s 7 0.495544 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.677029D-01 + MO Center= 4.0D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.073293 7 H s 37 -0.837857 8 H s + 32 0.750483 6 C py 24 0.679394 5 H s + 8 0.641260 1 C py 6 0.479754 1 C s + 45 -0.467912 10 C s 22 -0.439950 4 H s + 50 0.412008 11 H s 52 -0.372085 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.837689D-01 + MO Center= -7.8D-01, 1.3D-01, -2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.763442 1 C s 45 -1.502326 10 C s + 24 -0.922518 5 H s 20 -0.876779 3 H s + 39 0.775112 9 H s 50 0.744113 11 H s + 22 -0.640735 4 H s 52 0.638724 12 H s + 37 0.308048 8 H s 47 -0.299508 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.871297D-01 + MO Center= 2.9D-01, 4.4D-02, -2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.249016 6 C s 39 0.908338 9 H s + 45 -0.907298 10 C s 37 -0.813185 8 H s + 35 -0.761892 7 H s 22 -0.623387 4 H s + 52 0.599710 12 H s 48 0.593695 10 C pz + 20 0.524450 3 H s 9 0.450282 1 C pz + + Vector 23 Occ=0.000000D+00 E= 2.011854D-01 + MO Center= -3.5D-01, -2.8D-01, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.233148 6 C s 9 -0.930966 1 C pz + 20 -0.919005 3 H s 22 0.872098 4 H s + 35 -0.783279 7 H s 37 -0.606237 8 H s + 45 -0.593828 10 C s 50 0.544894 11 H s + 48 -0.498328 10 C pz 24 0.483903 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.062004D-01 + MO Center= -7.5D-01, 7.7D-01, -3.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.120608 11 H s 39 1.074056 9 H s + 48 0.965664 10 C pz 20 -0.878753 3 H s + 22 0.750505 4 H s 9 -0.743210 1 C pz + 47 0.432369 10 C py 45 0.340323 10 C s + 52 -0.335803 12 H s 30 -0.333997 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.345042D-01 + MO Center= 1.5D-01, 6.4D-02, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.050104 12 H s 24 0.998590 5 H s + 46 0.872639 10 C px 8 0.753449 1 C py + 35 -0.751659 7 H s 37 0.719369 8 H s + 22 -0.654046 4 H s 50 0.586693 11 H s + 32 -0.507954 6 C py 45 0.506218 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.520397D-01 + MO Center= -3.3D-01, 1.2D-01, -7.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.836398 2 C s 6 -1.119241 1 C s + 45 -1.033778 10 C s 7 -0.994370 1 C px + 47 0.994617 10 C py 30 -0.736013 6 C s + 16 -0.630718 2 C px 8 -0.524096 1 C py + 46 0.342655 10 C px 52 -0.307429 12 H s + + Vector 27 Occ=0.000000D+00 E= 3.451342D-01 + MO Center= 2.3D-01, -2.5D-02, 4.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.910211 2 C py 7 1.278657 1 C px + 32 -1.278382 6 C py 47 1.246845 10 C py + 16 1.225620 2 C px 37 1.147026 8 H s + 45 -1.142772 10 C s 6 1.084001 1 C s + 35 -1.074356 7 H s 31 -0.660046 6 C px + + Vector 28 Occ=0.000000D+00 E= 4.301626D-01 + MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.897983 6 C s 16 2.701172 2 C px + 31 2.483545 6 C px 15 2.304405 2 C s + 17 -1.381734 2 C py 32 -1.326868 6 C py + 8 0.921903 1 C py 46 -0.793487 10 C px + 52 0.624333 12 H s 18 0.611629 2 C pz + + Vector 29 Occ=0.000000D+00 E= 6.505558D-01 + MO Center= -4.6D-01, 2.1D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.610095 1 C py 46 -0.566057 10 C px + 4 -0.480443 1 C py 42 0.438366 10 C px + 23 0.373835 5 H s 51 0.347371 12 H s + 27 -0.342995 6 C px 47 -0.336485 10 C py + 43 0.273710 10 C py 15 -0.264732 2 C s + + + center of mass + -------------- + x = 0.01758662 y = 0.00805594 z = 0.05150000 + + moments of inertia (a.u.) + ------------------ + 207.267580703190 -12.809840569694 -10.952721150674 + -12.809840569694 224.971051876022 53.944353968099 + -10.952721150674 53.944353968099 371.671351642090 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171912 0.235582 0.235582 -0.643076 + 1 0 1 0 0.060383 -0.392237 -0.392237 0.844858 + 1 0 0 1 -0.119888 -0.539127 -0.539127 0.958366 + + 2 2 0 0 -19.010549 -72.580144 -72.580144 126.149738 + 2 1 1 0 0.179686 -4.428189 -4.428189 9.036065 + 2 1 0 1 -0.032125 -3.165460 -3.165460 6.298796 + 2 0 2 0 -19.117588 -67.598892 -67.598892 116.080197 + 2 0 1 1 -0.455092 16.726135 16.726135 -33.907362 + 2 0 0 2 -20.775773 -21.910035 -21.910035 23.044297 + + + Parallel integral file used 23 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.385290 -1.361020 0.288111 -0.000836 0.000754 -0.000634 + 2 C 0.175071 -0.070553 0.208601 -0.000214 0.000786 0.002486 + 3 H -3.143553 -1.540674 -1.641897 -0.001115 -0.000160 -0.000928 + 4 H -3.761954 -0.241863 1.364783 -0.001479 0.000593 -0.001228 + 5 H -2.252977 -3.251112 1.107957 0.000500 0.000823 -0.000884 + 6 C 2.369958 -1.227056 0.644151 0.000368 0.000840 -0.000749 + 7 H 2.483444 -3.193979 1.206479 -0.000495 0.000485 -0.001079 + 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energy= -156.36095245190882 +C -1.297432 -0.671943 0.168512 +C -0.022541 0.150516 0.176135 +H -1.482476 -1.084287 -0.839369 +H -2.150890 -0.053532 0.443942 +H -1.224942 -1.534938 0.842537 +C 1.216512 -0.665770 -0.063946 +H 1.251831 -1.597364 0.514623 +H 2.146924 -0.110003 0.086906 +H 1.054666 -0.811189 -1.136430 +C 0.049983 1.469891 0.016548 +H -0.824491 2.104680 0.018366 +H 1.024538 1.923109 -0.162591 + 12 + energy= -156.32249014230547 +C -1.294490 -0.677620 0.169977 +C -0.027678 0.161164 0.214489 +H -1.535803 -1.018597 -0.854477 +H -2.119833 -0.067291 0.526634 +H -1.199631 -1.583984 0.780867 +C 1.219333 -0.638927 -0.028544 +H 1.244875 -1.621771 0.485104 +H 2.155910 -0.104590 0.158823 +H 0.864295 -0.417086 -1.087696 +C 0.042198 1.472023 -0.022681 +H -0.832002 2.095135 0.010243 +H 1.022484 1.927140 -0.175743 + 12 + energy= -156.23213131682817 +C -1.291672 -0.685245 0.164755 +C 0.008657 0.116748 0.159639 +H -1.575838 -1.008521 -0.848570 +H -2.087889 -0.050567 0.551014 +H -1.202710 -1.587320 0.779188 +C 1.250654 -0.668059 0.066271 +H 1.267368 -1.659762 0.543837 +H 2.176352 -0.106036 0.154292 +H 0.597704 -0.057554 -1.075211 +C 0.045429 1.459874 -0.108525 +H -0.833629 2.058919 0.003832 +H 1.020055 1.939870 -0.171241 + 12 + energy= -156.23004354650891 +C -1.284187 -0.698319 0.166418 +C 0.072691 0.004659 0.173202 +H -1.578986 -1.003399 -0.849218 +H -2.074607 -0.045096 0.550491 +H -1.214067 -1.595353 0.780148 +C 1.258735 -0.684598 0.215770 +H 1.289726 -1.691254 0.577417 +H 2.180628 -0.111692 0.140408 +H 0.397267 0.293525 -1.127203 +C 0.073669 1.414188 -0.246157 +H -0.815641 2.017769 -0.016721 +H 1.020847 1.937883 -0.155769 + 12 + energy= -156.32089165642719 +C -1.279441 -0.703099 0.173677 +C 0.085559 -0.037083 0.243711 +H -1.565893 -0.966303 -0.861927 +H -2.070452 -0.043982 0.552371 +H -1.241445 -1.619168 0.757003 +C 1.256488 -0.674198 0.303045 +H 1.319853 -1.706593 0.592973 +H 2.173307 -0.106146 0.134270 +H 0.235879 0.692248 -1.253205 +C 0.095975 1.350324 -0.329873 +H -0.785852 1.967199 -0.060383 +H 1.012100 1.921273 -0.148305 + 12 + energy= -156.36028913228176 +C -1.275795 -0.707668 0.170913 +C 0.086069 -0.036112 0.200511 +H -1.595746 -0.887915 -0.870895 +H -2.049442 -0.073336 0.621797 +H -1.237483 -1.668161 0.683517 +C 1.254976 -0.658032 0.338545 +H 1.329407 -1.703017 0.603797 +H 2.172351 -0.101985 0.145286 +H 0.016034 1.029659 -1.420084 +C 0.081480 1.351954 -0.377758 +H -0.758595 1.968902 -0.035674 +H 1.017434 1.898838 -0.226425 + 12 + energy= -156.37096441457174 +C -1.262241 -0.720220 0.152462 +C 0.092644 -0.037335 0.110387 +H -1.663496 -0.815289 -0.868854 +H -1.990740 -0.127988 0.722212 +H -1.192224 -1.720414 0.586305 +C 1.254127 -0.649330 0.340870 +H 1.314181 -1.690180 0.638441 +H 2.187728 -0.112574 0.187924 +H -0.207320 1.267102 -1.490546 +C 0.060724 1.371344 -0.432926 +H -0.693017 1.990793 0.066667 +H 1.033059 1.868879 -0.359760 + 12 + energy= -156.37318706516635 +C -1.243162 -0.741046 0.129202 +C 0.103882 -0.041990 0.021709 +H -1.744537 -0.764197 -0.850658 +H -1.902981 -0.197267 0.822613 +H -1.133470 -1.770882 0.487565 +C 1.252389 -0.644960 0.342810 +H 1.276601 -1.672745 0.698321 +H 2.209763 -0.132513 0.261731 +H -0.401488 1.431839 -1.480581 +C 0.050010 1.392581 -0.477357 +H -0.574854 2.007810 0.188115 +H 1.051000 1.838961 -0.526409 + + neb: imax,Gmax= 98 4.5795205292587030E-002 + + NEB Method + algorithm = 0 + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 10 -156.325209 -156.232131 -156.373243 -156.230044 0.45795 0.00276 0.00167 0.13501 14323.1 + ok + +@neb NEB calculation not converged + + Task times cpu: 299.5s wall: 433.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 4.08e+04 4.08e+04 6.28e+06 2.21e+05 4.08e+06 0 0 0 +number of processes/call 1.08e+00 1.55e+00 1.02e+00 0.00e+00 0.00e+00 +bytes total: 2.49e+09 3.86e+08 1.17e+09 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.36e+09 1.29e+08 6.85e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 327416 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 34 55 + current total bytes 0 0 + maximum total bytes 7085376 22513448 + maximum total K-bytes 7086 22514 + maximum total M-bytes 8 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. 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. Wong, Z. Zhang + + Total times cpu: 972.2s wall: 1432.4s