diff --git a/QA/tests/mep-test/mep-test.out b/QA/tests/mep-test/mep-test.out index 660aeb4121..a7ca47c762 100644 --- a/QA/tests/mep-test/mep-test.out +++ b/QA/tests/mep-test/mep-test.out @@ -1,5 +1,5 @@ - argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/mep-test/mep-test.nw - + argument 1 = /Users/edo/nwchem/nwchem-main/QA/tests/mep-test/mep-test.nw + ============================== echo of input deck ============================== @@ -41,26 +41,26 @@ task dft mepgs - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2018 + + Copyright (c) 1994-2020 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 -------------- @@ -76,21 +76,21 @@ task dft mepgs Job information --------------- - hostname = durian - program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem - date = Wed Oct 2 03:53:11 2019 + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-main/bin/MACX64/nwchem + date = Fri Aug 12 10:29:52 2022 - compiled = Wed_Oct_02_00:45:30_2019 - source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem - nwchem branch = Development - nwchem revision = ecda108c - ga revision = 5.7.0 + compiled = Fri_Aug_12_10:29:49_2022 + source = /Users/edo/nwchem/nwchem-main + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-4063-gb0fca6b79e + ga revision = 5.8.1 use scalapack = T - input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/mep-test/mep-test.nw + input = /Users/edo/nwchem/nwchem-main/QA/tests/mep-test/mep-test.nw prefix = meptest2. data base = ./meptest2.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -98,27 +98,27 @@ task dft mepgs Memory information ------------------ - heap = 208704538 doubles = 1592.3 Mbytes - stack = 208704543 doubles = 1592.3 Mbytes - global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) - total = 834818169 doubles = 6369.2 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + mep test -------- @@ -129,28 +129,28 @@ task dft mepgs ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + 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 -0.62668755 -0.10802137 0.00000000 2 N 7.0000 0.57062589 -0.05613637 0.00000000 3 H 1.0000 -0.23425596 1.04108285 0.00000000 - + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 23.8823001097 @@ -158,22 +158,22 @@ task dft mepgs ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 -0.0000000000 0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.19844 2 Stretch 1 3 1.21427 3 Bend 2 1 3 68.66307 - - + + XYZ format geometry ------------------- 3 @@ -181,7 +181,7 @@ task dft mepgs C -0.62668755 -0.10802137 0.00000000 N 0.57062589 -0.05613637 0.00000000 H -0.23425596 1.04108285 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -203,24 +203,24 @@ task dft mepgs * DZVP_(DFT_Orbital) on all atoms - - + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - - + + NWChem DFT Module ----------------- - - + + mep test - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -229,25 +229,25 @@ task dft mepgs -------------- --------------------------------------------------------- 1 S 2.80806450E+03 0.002018 1 S 4.21138280E+02 0.015433 - 1 S 9.55866160E+01 0.075581 + 1 S 9.55866160E+01 0.075582 1 S 2.67390040E+01 0.247828 - 1 S 8.43282680E+00 0.479372 + 1 S 8.43282680E+00 0.479373 1 S 2.76058210E+00 0.333834 - + 2 S 5.44700450E+00 -0.077841 2 S 4.79242200E-01 0.568956 - + 3 S 1.46156500E-01 1.000000 - + 4 P 1.81308520E+01 0.015855 4 P 4.09988320E+00 0.095683 4 P 1.18583700E+00 0.304912 4 P 3.68597400E-01 0.493502 - + 5 P 1.09720000E-01 1.000000 - + 6 D 6.00000000E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients @@ -258,32 +258,32 @@ task dft mepgs 1 S 3.68237810E+01 0.248212 1 S 1.16701150E+01 0.479827 1 S 3.85426040E+00 0.331801 - + 2 S 7.82956110E+00 -0.077667 2 S 6.87735100E-01 0.565460 - + 3 S 2.04038800E-01 1.000000 - + 4 P 2.68098410E+01 0.015466 4 P 6.06815400E+00 0.096440 4 P 1.76762560E+00 0.308361 4 P 5.46672700E-01 0.491160 - + 5 P 1.58728900E-01 1.000000 - + 6 D 7.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 5.09991780E+01 0.009660 + 1 S 5.09991780E+01 0.009661 1 S 7.48321810E+00 0.073729 1 S 1.77746760E+00 0.295858 1 S 5.19329500E-01 0.715905 - + 2 S 1.54110000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -307,7 +307,7 @@ task dft mepgs Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -319,18 +319,18 @@ task dft mepgs Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 32 number of shells: 14 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -344,7 +344,7 @@ task dft mepgs Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -357,9 +357,9 @@ task dft mepgs Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -368,12 +368,12 @@ task dft mepgs XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-12 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -92.45488911 - + Non-variational initial energy ------------------------------ @@ -382,80 +382,80 @@ task dft mepgs 2-e energy = 54.497092 HOMO = -0.338278 LUMO = -0.024827 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 Grid_pts file = ./meptest2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 337750284 + Max. records in memory = 23 Max. recs in file = 506625431 - Grid integrated density: 14.000000153486 + Grid integrated density: 14.000000092165 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 125.08 125082906 - Stack Space remaining (MW): 208.70 208704228 + Heap Space remaining (MW): 0.00 22 + Stack Space remaining (MW): 26.21 26214092 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -92.5215003798 -1.16D+02 2.17D-02 4.51D-01 0.2 - Grid integrated density: 14.000000135201 + d= 0,ls=0.0,diis 1 -92.5215003544 -1.16D+02 2.17D-02 4.51D-01 0.1 + Grid integrated density: 14.000000072074 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -92.4882494426 3.33D-02 2.26D-02 5.52D-01 0.2 - Grid integrated density: 14.000000175658 + d= 0,ls=0.0,diis 2 -92.4882494143 3.33D-02 2.26D-02 5.52D-01 0.2 + Grid integrated density: 14.000000176130 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -92.4877541152 4.95D-04 1.34D-02 5.85D-01 0.3 - Grid integrated density: 14.000000146239 + d= 0,ls=0.0,diis 3 -92.4877541315 4.95D-04 1.34D-02 5.85D-01 0.2 + Grid integrated density: 14.000000146703 Requested integration accuracy: 0.10E-13 d= 0,ls=0.0,diis 4 -92.5515986498 -6.38D-02 3.03D-03 1.10D-02 0.3 - Grid integrated density: 14.000000150018 + Grid integrated density: 14.000000150488 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -92.5533503083 -1.75D-03 4.93D-04 2.32D-04 0.4 - Grid integrated density: 14.000000148983 + d= 0,ls=0.0,diis 5 -92.5533503084 -1.75D-03 4.93D-04 2.32D-04 0.3 + Grid integrated density: 14.000000149452 Requested integration accuracy: 0.10E-13 Resetting Diis - d= 0,ls=0.0,diis 6 -92.5533812495 -3.09D-05 1.47D-04 2.62D-05 0.4 - Grid integrated density: 14.000000149051 + d= 0,ls=0.0,diis 6 -92.5533812497 -3.09D-05 1.47D-04 2.62D-05 0.3 + Grid integrated density: 14.000000149519 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 7 -92.5533851031 -3.85D-06 2.99D-05 2.92D-07 0.5 - Grid integrated density: 14.000000149132 + d= 0,ls=0.0,diis 7 -92.5533851032 -3.85D-06 2.99D-05 2.92D-07 0.4 + Grid integrated density: 14.000000149600 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 8 -92.5533850686 3.45D-08 1.78D-05 7.11D-07 0.5 - Grid integrated density: 14.000000149081 + d= 0,ls=0.0,diis 8 -92.5533850687 3.45D-08 1.78D-05 7.11D-07 0.4 + Grid integrated density: 14.000000149549 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 9 -92.5533851298 -6.12D-08 9.68D-06 2.15D-07 0.5 + d= 0,ls=0.0,diis 9 -92.5533851299 -6.12D-08 9.68D-06 2.15D-07 0.5 - Total DFT energy = -92.553385129796 - One electron energy = -172.334230656863 - Coulomb energy = 67.570365376067 - Exchange-Corr. energy = -11.671819958696 + Total DFT energy = -92.553385129943 + One electron energy = -172.334230654854 + Coulomb energy = 67.570365373770 + Exchange-Corr. energy = -11.671819958555 Nuclear repulsion energy = 23.882300109696 - Numeric. integr. density = 14.000000149081 + Numeric. integr. density = 14.000000149549 Total iterative time = 0.4s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.394685D+01 - MO Center= 5.7D-01, -5.6D-02, -1.7D-13, r^2= 2.0D-02 + MO Center= 5.7D-01, -5.6D-02, -6.2D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.997877 2 N s - + Vector 2 Occ=2.000000D+00 E=-9.873680D+00 - MO Center= -6.3D-01, -1.1D-01, 1.8D-15, r^2= 2.8D-02 + MO Center= -6.3D-01, -1.1D-01, 5.6D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997744 1 C s - + Vector 3 Occ=2.000000D+00 E=-9.118413D-01 - MO Center= 7.4D-02, 6.4D-02, 4.6D-11, r^2= 5.6D-01 + MO Center= 7.4D-02, 6.4D-02, -7.6D-12, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.379860 2 N s 2 0.273232 1 C s @@ -463,9 +463,9 @@ task dft mepgs 18 0.208172 2 N s 16 -0.186858 2 N s 1 -0.147891 1 C s 3 0.130924 1 C s 31 0.119876 3 H s 5 0.065288 1 C py - + Vector 4 Occ=2.000000D+00 E=-4.828937D-01 - MO Center= -1.6D-02, 1.6D-01, 2.9D-11, r^2= 1.2D+00 + MO Center= -1.6D-02, 1.6D-01, -3.3D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.365622 1 C py 20 0.356596 2 N py @@ -473,9 +473,9 @@ task dft mepgs 18 -0.233854 2 N s 32 0.169762 3 H s 4 -0.130006 1 C px 16 0.103591 2 N s 23 0.096894 2 N py 2 0.084980 1 C s - + Vector 5 Occ=2.000000D+00 E=-4.103846D-01 - MO Center= 3.6D-01, -4.1D-03, 1.4D-11, r^2= 1.2D+00 + MO Center= 3.6D-01, -4.1D-03, -4.3D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.426731 2 N s 19 0.395431 2 N px @@ -483,18 +483,18 @@ task dft mepgs 17 0.265098 2 N s 20 0.245734 2 N py 1 0.149517 1 C s 5 0.128927 1 C py 16 -0.124138 2 N s 22 0.115222 2 N px - + Vector 6 Occ=2.000000D+00 E=-3.574263D-01 - MO Center= 1.1D-01, -6.4D-02, -4.3D-11, r^2= 1.1D+00 + MO Center= 1.1D-01, -6.4D-02, -7.1D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.557616 2 N pz 6 0.440783 1 C pz 24 0.222477 2 N pz 9 0.112840 1 C pz 12 0.071389 1 C dxz 27 -0.059673 2 N dxz 14 0.026435 1 C dyz - + Vector 7 Occ=2.000000D+00 E=-2.980199D-01 - MO Center= -4.6D-01, -1.4D-01, -2.9D-11, r^2= 1.5D+00 + MO Center= -4.6D-01, -1.4D-01, 3.4D-12, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -0.501064 1 C px 3 0.459113 1 C s @@ -502,9 +502,9 @@ task dft mepgs 22 0.174540 2 N px 32 0.128953 3 H s 20 -0.125394 2 N py 1 -0.098177 1 C s 7 -0.096319 1 C px 23 -0.081706 2 N py - + Vector 8 Occ=0.000000D+00 E=-1.066205D-01 - MO Center= 1.0D-02, 6.3D-02, 1.6D-13, r^2= 1.7D+00 + MO Center= 1.0D-02, 6.3D-02, -1.0D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.629919 2 N py 23 0.537733 2 N py @@ -512,17 +512,17 @@ task dft mepgs 8 -0.289275 1 C py 3 0.241339 1 C s 31 -0.207031 3 H s 18 0.185330 2 N s 2 0.112079 1 C s 4 -0.086383 1 C px - + Vector 9 Occ=0.000000D+00 E=-4.907696D-02 - MO Center= -2.6D-01, -8.4D-02, -7.7D-12, r^2= 1.7D+00 + MO Center= -2.6D-01, -8.4D-02, 8.2D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.616577 1 C pz 9 0.573498 1 C pz 21 -0.526356 2 N pz 24 -0.490843 2 N pz 12 -0.032165 1 C dxz 27 -0.026874 2 N dxz - + Vector 10 Occ=0.000000D+00 E= 1.538110D-02 - MO Center= -3.7D-01, 5.1D-01, -9.5D-12, r^2= 2.3D+00 + MO Center= -3.7D-01, 5.1D-01, 2.3D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.537795 3 H s 8 -0.772970 1 C py @@ -530,9 +530,9 @@ task dft mepgs 18 -0.430591 2 N s 31 0.223093 3 H s 2 -0.154497 1 C s 7 0.150941 1 C px 17 -0.135935 2 N s 4 0.094519 1 C px - + Vector 11 Occ=0.000000D+00 E= 1.717907D-01 - MO Center= -1.0D+00, -6.0D-02, -3.7D-11, r^2= 4.4D+00 + MO Center= -1.0D+00, -6.0D-02, 1.3D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193141 1 C s 18 -2.021767 2 N s @@ -540,9 +540,9 @@ task dft mepgs 22 0.684530 2 N px 8 0.245892 1 C py 23 0.195052 2 N py 5 0.182531 1 C py 2 0.151049 1 C s 16 0.098039 2 N s - + Vector 12 Occ=0.000000D+00 E= 2.353131D-01 - MO Center= -7.5D-01, -6.1D-01, 2.4D-13, r^2= 3.1D+00 + MO Center= -7.5D-01, -6.1D-01, 2.0D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.451786 1 C py 3 0.815908 1 C s @@ -550,17 +550,17 @@ task dft mepgs 7 0.420114 1 C px 18 -0.411516 2 N s 31 -0.170152 3 H s 22 0.121528 2 N px 26 0.097853 2 N dxy 23 0.080956 2 N py - + Vector 13 Occ=0.000000D+00 E= 2.539959D-01 - MO Center= -6.1D-01, -1.1D-01, -1.0D-11, r^2= 3.1D+00 + MO Center= -6.1D-01, -1.1D-01, -9.2D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.097239 1 C pz 6 -0.832206 1 C pz 21 -0.128407 2 N pz 27 0.096659 2 N dxz 12 -0.046693 1 C dxz - + Vector 14 Occ=0.000000D+00 E= 3.426987D-01 - MO Center= 7.9D-01, -3.2D-02, 1.1D-11, r^2= 3.2D+00 + MO Center= 7.9D-01, -3.2D-02, 3.2D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.658646 2 N px 3 1.586832 1 C s @@ -568,9 +568,9 @@ task dft mepgs 19 -0.426617 2 N px 32 0.355774 3 H s 31 -0.209620 3 H s 17 -0.124245 2 N s 23 -0.116155 2 N py 5 0.102455 1 C py - + Vector 15 Occ=0.000000D+00 E= 4.400353D-01 - MO Center= 2.5D-01, -1.4D-02, -1.4D-11, r^2= 2.8D+00 + MO Center= 2.5D-01, -1.4D-02, 1.9D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.184035 2 N py 3 -0.985812 1 C s @@ -578,17 +578,17 @@ task dft mepgs 2 0.678573 1 C s 22 0.349532 2 N px 7 -0.283415 1 C px 18 0.264530 2 N s 31 0.223235 3 H s 13 0.148871 1 C dyy - + Vector 16 Occ=0.000000D+00 E= 4.750506D-01 - MO Center= 4.8D-01, -5.9D-02, 1.3D-10, r^2= 2.8D+00 + MO Center= 4.8D-01, -5.9D-02, -2.0D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.490212 2 N pz 9 -0.891572 1 C pz 21 -0.847653 2 N pz 6 0.195249 1 C pz 12 -0.130605 1 C dxz - + Vector 17 Occ=0.000000D+00 E= 5.032118D-01 - MO Center= -2.9D-02, -8.0D-02, -1.8D-11, r^2= 2.6D+00 + MO Center= -2.9D-02, -8.0D-02, 2.1D-11, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.163638 1 C s 2 -1.055856 1 C s @@ -596,9 +596,9 @@ task dft mepgs 7 0.448423 1 C px 20 -0.445335 2 N py 22 -0.393215 2 N px 31 -0.318668 3 H s 13 -0.285279 1 C dyy 5 0.256307 1 C py - + Vector 18 Occ=0.000000D+00 E= 5.597777D-01 - MO Center= -2.2D-01, 1.3D-01, -3.0D-11, r^2= 1.6D+00 + MO Center= -2.2D-01, 1.3D-01, 2.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.213814 3 H s 3 -0.996486 1 C s @@ -606,9 +606,9 @@ task dft mepgs 8 -0.510205 1 C py 31 -0.454362 3 H s 10 0.305832 1 C dxx 17 0.267489 2 N s 7 0.197736 1 C px 25 -0.182274 2 N dxx - + Vector 19 Occ=0.000000D+00 E= 6.972663D-01 - MO Center= -1.3D-01, 6.1D-01, -8.4D-12, r^2= 2.2D+00 + MO Center= -1.3D-01, 6.1D-01, -1.3D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.184817 3 H s 3 -1.347501 1 C s @@ -616,9 +616,9 @@ task dft mepgs 8 -0.859856 1 C py 2 0.756552 1 C s 19 0.417323 2 N px 17 0.405954 2 N s 5 0.303469 1 C py 4 0.296827 1 C px - + Vector 20 Occ=0.000000D+00 E= 1.022569D+00 - MO Center= -1.7D-02, -1.3D-01, -1.3D-11, r^2= 3.1D+00 + MO Center= -1.7D-02, -1.3D-01, -2.2D-12, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 5.588603 2 N s 3 -4.279404 1 C s @@ -626,17 +626,17 @@ task dft mepgs 22 -1.421765 2 N px 32 0.722651 3 H s 2 0.594929 1 C s 25 -0.426110 2 N dxx 28 -0.352833 2 N dyy 8 -0.316742 1 C py - + Vector 21 Occ=0.000000D+00 E= 1.058035D+00 - MO Center= -3.3D-01, -1.1D-01, 4.0D-12, r^2= 1.0D+00 + MO Center= -3.3D-01, -1.1D-01, -6.1D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.437579 1 C dyz 29 0.724631 2 N dyz 27 -0.081920 2 N dxz 12 0.050306 1 C dxz 6 -0.030686 1 C pz - + Vector 22 Occ=0.000000D+00 E= 1.157205D+00 - MO Center= -2.6D-01, -7.5D-02, 1.6D-12, r^2= 1.1D+00 + MO Center= -2.6D-01, -7.5D-02, -1.4D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.083368 1 C dxy 26 -0.578507 2 N dxy @@ -644,18 +644,18 @@ task dft mepgs 3 -0.400609 1 C s 32 0.368578 3 H s 28 -0.238691 2 N dyy 20 -0.212962 2 N py 30 0.197203 2 N dzz 5 -0.153342 1 C py - + Vector 23 Occ=0.000000D+00 E= 1.205356D+00 - MO Center= -2.3D-01, -9.1D-02, -2.8D-12, r^2= 1.1D+00 + MO Center= -2.3D-01, -9.1D-02, -1.1D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.334113 1 C dxz 27 -0.739472 2 N dxz 21 -0.290874 2 N pz 6 -0.189735 1 C pz 9 0.160791 1 C pz 29 -0.082581 2 N dyz 14 -0.061486 1 C dyz 24 -0.059820 2 N pz - + Vector 24 Occ=0.000000D+00 E= 1.528687D+00 - MO Center= -7.9D-02, -7.1D-02, -2.6D-12, r^2= 1.3D+00 + MO Center= -7.9D-02, -7.1D-02, -3.0D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.717010 1 C dzz 13 0.707563 1 C dyy @@ -663,9 +663,9 @@ task dft mepgs 18 0.473687 2 N s 31 -0.442557 3 H s 11 0.362122 1 C dxy 3 -0.209512 1 C s 22 -0.210389 2 N px 17 -0.159877 2 N s - + Vector 25 Occ=0.000000D+00 E= 1.531094D+00 - MO Center= 1.2D-01, 1.2D-01, -8.0D-13, r^2= 1.3D+00 + MO Center= 1.2D-01, 1.2D-01, 9.7D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.874578 3 H s 11 -0.700544 1 C dxy @@ -673,16 +673,16 @@ task dft mepgs 26 0.519273 2 N dxy 18 -0.465935 2 N s 15 0.442531 1 C dzz 17 0.332880 2 N s 13 -0.325098 1 C dyy 22 0.316807 2 N px - + Vector 26 Occ=0.000000D+00 E= 1.539838D+00 - MO Center= 2.7D-01, -7.5D-02, 1.5D-12, r^2= 1.1D+00 + MO Center= 2.7D-01, -7.5D-02, -1.3D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.602972 2 N dyz 14 -1.019492 1 C dyz 27 -0.097225 2 N dxz - + Vector 27 Occ=0.000000D+00 E= 1.816591D+00 - MO Center= -3.1D-01, -1.0D-01, -1.5D-12, r^2= 1.4D+00 + MO Center= -3.1D-01, -1.0D-01, -7.9D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.021412 2 N s 17 0.999671 2 N s @@ -690,9 +690,9 @@ task dft mepgs 13 0.773303 1 C dyy 22 0.751172 2 N px 19 -0.628018 2 N px 32 0.393322 3 H s 30 0.364429 2 N dzz 28 0.359358 2 N dyy - + Vector 28 Occ=0.000000D+00 E= 2.032794D+00 - MO Center= 1.3D-01, -7.9D-02, 1.2D-13, r^2= 1.4D+00 + MO Center= 1.3D-01, -7.9D-02, 6.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.031776 2 N dxy 11 1.788954 1 C dxy @@ -700,18 +700,18 @@ task dft mepgs 8 0.262478 1 C py 20 -0.258754 2 N py 18 0.103060 2 N s 28 0.103480 2 N dyy 10 -0.096732 1 C dxx 25 -0.093371 2 N dxx - + Vector 29 Occ=0.000000D+00 E= 2.061952D+00 - MO Center= 1.5D-01, -7.5D-02, 3.0D-13, r^2= 1.4D+00 + MO Center= 1.5D-01, -7.5D-02, 1.2D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.049591 2 N dxz 12 1.772110 1 C dxz 24 -0.461355 2 N pz 6 0.458192 1 C pz 9 0.284135 1 C pz 21 -0.258934 2 N pz 29 0.110415 2 N dyz 14 0.056361 1 C dyz - + Vector 30 Occ=0.000000D+00 E= 2.223223D+00 - MO Center= 4.3D-01, -6.9D-02, 2.5D-12, r^2= 1.2D+00 + MO Center= 4.3D-01, -6.9D-02, -2.7D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.281775 2 N s 4 -1.427681 1 C px @@ -719,9 +719,9 @@ task dft mepgs 2 -1.065928 1 C s 22 -1.040019 2 N px 10 -0.976434 1 C dxx 19 -0.973313 2 N px 30 -0.726779 2 N dzz 28 -0.649239 2 N dyy - + Vector 31 Occ=0.000000D+00 E= 2.677694D+00 - MO Center= -6.2D-01, -8.6D-02, 3.0D-13, r^2= 1.1D+00 + MO Center= -6.2D-01, -8.6D-02, 1.9D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.039738 1 C s 2 1.738279 1 C s @@ -729,9 +729,9 @@ task dft mepgs 15 -1.279439 1 C dzz 32 -0.839266 3 H s 17 0.718158 2 N s 1 -0.457533 1 C s 19 -0.334153 2 N px 31 0.325437 3 H s - + Vector 32 Occ=0.000000D+00 E= 3.279379D+00 - MO Center= 5.0D-01, -6.6D-02, -1.4D-11, r^2= 1.4D+00 + MO Center= 5.0D-01, -6.6D-02, 2.7D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 4.807204 2 N s 3 -2.516573 1 C s @@ -739,7 +739,7 @@ task dft mepgs 28 -1.597694 2 N dyy 7 -1.002331 1 C px 22 -0.872429 2 N px 10 0.739888 1 C dxx 16 -0.543519 2 N s 4 0.468790 1 C px - + center of mass -------------- @@ -750,25 +750,25 @@ task dft mepgs 4.417305244686 -0.453374330683 0.000000000000 -0.453374330683 33.302734433919 0.000000000000 0.000000000000 0.000000000000 37.720039678605 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - + 1 1 0 0 -0.044494 -0.022247 -0.022247 -0.000000 - 1 0 1 0 0.532315 0.266157 0.266157 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - + 1 0 1 0 0.532315 0.266157 0.266157 -0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -10.820527 -13.785475 -13.785475 16.750423 2 1 1 0 -0.278653 -0.028738 -0.028738 -0.221178 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -7.186339 -5.692820 -5.692820 4.199301 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -9.093305 -4.546653 -4.546653 0.000000 - + HESSIAN: the one electron contributions are done in 0.0s @@ -776,17 +776,17 @@ task dft mepgs HESSIAN: 2-el 1st deriv. term done in 0.2s - HESSIAN: 2-el 2nd deriv. term done in 0.3s + HESSIAN: 2-el 2nd deriv. term done in 0.4s stpr_wrt_fd_from_sq: overwrite of existing file:./meptest2.hess stpr_wrt_fd_dipole: overwrite of existing file./meptest2.fd_ddipole - HESSIAN: the two electron contributions are done in 0.7s + HESSIAN: the two electron contributions are done in 0.8s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 7 nopen = 0 @@ -797,9 +797,9 @@ task dft mepgs max iterations = 50 max subspace = 90 - Grid integrated density: 14.000000149094 + Grid integrated density: 14.000000149563 Requested integration accuracy: 0.10E-13 - SCF residual: 9.421020390244481E-005 + SCF residual: 9.4210312679037184E-005 Iterative solution of linear equations @@ -814,10 +814,10 @@ Iterative solution of linear equations iter nsub residual time ---- ------ -------- --------- 1 9 4.44D-01 1.8 - 2 18 2.47D-01 2.1 - 3 27 7.16D-03 2.3 - 4 36 1.99D-04 2.5 - 5 45 5.51D-06 2.7 + 2 18 2.47D-01 2.0 + 3 27 7.18D-03 2.2 + 4 36 2.02D-04 2.4 + 5 45 5.49D-06 2.6 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./meptest2.hess stpr_wrt_fd_dipole: overwrite of existing file./meptest2.fd_ddipole @@ -829,13 +829,13 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.0567 [ -0.2725] d_dipole_x/ = 0.0258 [ 0.1240] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = -0.2487 [ -1.1946] d_dipole_x/ = 0.0826 [ 0.3967] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.3054 [ 1.4671] d_dipole_x/ = -0.1084 [ -0.5207] - d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.2008 [ 0.9645] @@ -849,11 +849,11 @@ Iterative solution of linear equations d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.1482 [ -0.7119] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = -0.1015 [ -0.4876] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] @@ -861,16 +861,16 @@ Iterative solution of linear equations HESSIAN: the Hessian is done - - + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- @@ -893,13 +893,13 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 7.97229D+01 2 1.37703D+00 8.65776D+00 - 3 -6.38303D-08 -2.99561D-08 -1.51310D-03 - 4 -7.74752D+01 -2.73989D+00 -7.19902D-09 7.26634D+01 - 5 8.72273D-01 5.82462D+00 1.62489D-08 2.10138D+00 -1.39015D+00 - 6 -5.89905D-09 1.14211D-08 1.38245D-03 4.79419D-07 8.82070D-07 -1.17370D-03 - 7 1.36955D+01 5.46159D+00 -1.05662D-07 -3.51549D+00 -1.08429D+01 1.23043D-08 -3.41541D+01 - 8 -8.00302D+00 -5.15860D+01 -2.58401D-08 1.62162D+00 -1.49168D+01 -6.75029D-09 2.15709D+01 2.33607D+02 - 9 2.27816D-07 1.07060D-07 1.26044D-04 -2.51939D-07 3.46654D-08 -4.47897D-04 1.46516D-07 -4.97597D-07 1.23715D-03 + 3 -1.07373D-06 7.03715D-07 -1.51440D-03 + 4 -7.74752D+01 -2.73989D+00 5.27995D-08 7.26634D+01 + 5 8.72273D-01 5.82462D+00 2.06339D-08 2.10138D+00 -1.39015D+00 + 6 5.69793D-08 2.79576D-08 1.38247D-03 -3.68653D-09 2.56688D-08 -1.17252D-03 + 7 1.36955D+01 5.46158D+00 3.23583D-08 -3.51550D+00 -1.08429D+01 -1.13709D-07 -3.41541D+01 + 8 -8.00303D+00 -5.15860D+01 -4.35599D-08 1.62162D+00 -1.49168D+01 -4.92083D-08 2.15709D+01 2.33607D+02 + 9 -1.49362D-07 -1.72586D-07 1.26020D-04 -8.35667D-08 1.94215D-07 -4.47911D-04 8.51315D-07 1.55118D-07 1.23713D-03 @@ -910,31 +910,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -1065.94 -8.56 -7.43 -0.82 0.09 0.64 + Frequency -1065.94 -8.56 -7.43 -0.83 0.10 0.65 - 1 0.04805 0.00003 0.02508 -0.15113 0.00447 0.11829 - 2 0.06646 -0.00006 -0.19582 0.11548 0.00430 0.15342 - 3 -0.00000 0.21350 -0.00015 -0.00097 -0.19350 0.00605 - 4 0.02458 0.00002 0.00912 -0.15139 0.00448 0.11845 - 5 -0.06453 0.00011 0.17251 0.12136 0.00407 0.14971 - 6 0.00000 -0.17797 0.00004 -0.00095 -0.19144 0.00605 - 7 -0.91367 -0.00014 -0.32844 -0.15678 0.00468 0.12185 - 8 0.10531 -0.00001 -0.07510 0.11741 0.00422 0.15221 - 9 0.00000 -0.09721 0.00006 -0.00092 -0.19036 0.00612 + 1 0.04805 -0.00005 0.02507 -0.15217 -0.00327 0.11700 + 2 0.06646 0.00015 -0.19593 0.11400 0.00229 0.15444 + 3 0.00000 -0.21358 -0.00010 -0.00399 0.19346 0.00015 + 4 0.02458 -0.00004 0.00911 -0.15243 -0.00328 0.11715 + 5 -0.06453 -0.00009 0.17241 0.12002 0.00235 0.15094 + 6 -0.00000 0.17788 0.00015 -0.00404 0.19156 0.00016 + 7 -0.91367 0.00017 -0.32845 -0.15795 -0.00333 0.12035 + 8 0.10531 0.00007 -0.07520 0.11597 0.00231 0.15329 + 9 0.00000 0.09718 0.00011 -0.00398 0.19058 0.00012 7 8 9 Frequency 5.92 2018.78 2559.31 - 1 0.00001 -0.20796 -0.01713 - 2 0.00001 0.00017 -0.06064 - 3 0.01657 0.00000 -0.00000 - 4 0.00001 0.18347 0.00971 - 5 0.00003 0.00439 -0.01761 - 6 0.05528 0.00000 -0.00000 + 1 -0.00001 -0.20796 -0.01713 + 2 -0.00001 0.00017 -0.06064 + 3 0.01658 0.00000 -0.00000 + 4 -0.00001 0.18347 0.00971 + 5 -0.00000 0.00439 -0.01761 + 6 0.05531 -0.00000 -0.00000 7 -0.00001 -0.07307 0.06909 - 8 0.00002 -0.06301 0.96673 - 9 -0.97289 -0.00000 -0.00000 + 8 -0.00000 -0.06301 0.96673 + 9 -0.97286 -0.00000 0.00000 @@ -943,13 +943,13 @@ Iterative solution of linear equations Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -1065.938 || -1.455 -0.038 -0.000 - 2 -8.563 || -0.000 -0.000 -0.182 - 3 -7.428 || -0.416 -0.035 0.000 - 4 -0.817 || -0.007 -0.001 0.000 - 5 0.091 || -0.000 -0.000 -0.003 - 6 0.638 || 0.004 0.000 0.000 + 2 -8.563 || 0.000 0.000 0.182 + 3 -7.430 || -0.416 -0.035 0.000 + 4 -0.833 || -0.007 -0.001 0.000 + 5 0.099 || -0.000 -0.000 -0.003 + 6 0.646 || 0.004 0.000 -0.000 7 5.916 || 0.000 0.000 1.206 - 8 2018.781 || -0.235 -0.543 0.000 + 8 2018.781 || -0.235 -0.543 -0.000 9 2559.305 || -0.423 1.753 0.000 ---------------------------------------------------------------------------- @@ -961,25 +961,25 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -1065.938 || 0.091835 2.119 89.526 25.827 - 2 -8.563 || 0.001433 0.033 1.397 0.403 - 3 -7.428 || 0.007565 0.175 7.375 2.128 - 4 -0.817 || 0.000002 0.000 0.002 0.001 - 5 0.091 || 0.000000 0.000 0.000 0.000 - 6 0.638 || 0.000001 0.000 0.001 0.000 - 7 5.916 || 0.063022 1.454 61.437 17.724 + 1 -1065.938 || 0.091836 2.119 89.526 25.827 + 2 -8.563 || 0.001434 0.033 1.398 0.403 + 3 -7.430 || 0.007565 0.175 7.375 2.128 + 4 -0.833 || 0.000002 0.000 0.002 0.001 + 5 0.099 || 0.000000 0.000 0.000 0.000 + 6 0.646 || 0.000001 0.000 0.001 0.000 + 7 5.916 || 0.063021 1.454 61.436 17.724 8 2018.781 || 0.015186 0.350 14.804 4.271 9 2559.305 || 0.140975 3.252 137.429 39.647 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:9.5543D-33 + Projected Nuclear Hessian trans-rot subspace norm:2.9978D-33 (should be close to zero!) -------------------------------------------------------- @@ -991,13 +991,13 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 7.97230D+01 2 1.37665D+00 8.65857D+00 - 3 7.32400D-23 6.46235D-24 0.00000D+00 - 4 -7.74753D+01 -2.73999D+00 -3.29027D-23 7.26631D+01 - 5 8.72615D-01 5.82379D+00 -6.97937D-23 2.10138D+00 -1.38932D+00 - 6 1.27623D-22 1.59528D-23 2.61371D-19 -5.90714D-23 0.00000D+00 0.00000D+00 - 7 1.36957D+01 5.46305D+00 -1.78393D-22 -3.51431D+00 -1.08440D+01 -1.75463D-22 -3.41589D+01 - 8 -8.00299D+00 -5.15857D+01 2.30425D-22 1.62179D+00 -1.49170D+01 2.04707D-22 2.15701D+01 2.33606D+02 - 9 2.24850D-22 4.27401D-23 -1.52229D-20 -9.80530D-23 -9.63328D-23 0.00000D+00 -3.07784D-22 1.79541D-22 0.00000D+00 + 3 1.37863D-22 -1.37863D-22 0.00000D+00 + 4 -7.74753D+01 -2.73999D+00 -2.15363D-22 7.26631D+01 + 5 8.72615D-01 5.82379D+00 -3.98821D-23 2.10137D+00 -1.38932D+00 + 6 1.19646D-23 -2.29322D-23 0.00000D+00 -1.84598D-23 -3.69196D-24 0.00000D+00 + 7 1.36957D+01 5.46305D+00 3.34487D-23 -3.51431D+00 -1.08440D+01 4.12855D-23 -3.41589D+01 + 8 -8.00299D+00 -5.15857D+01 4.68282D-22 1.62179D+00 -1.49170D+01 8.25710D-23 2.15701D+01 2.33606D+02 + 9 -3.71653D-24 -2.22992D-23 0.00000D+00 -2.06427D-23 -3.44046D-24 0.00000D+00 1.28243D-22 -2.56487D-23 0.00000D+00 center of mass -------------- @@ -1042,30 +1042,30 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency -1066.00 -0.00 -0.00 0.00 0.00 0.00 + P.Frequency -1066.00 0.00 0.00 0.00 0.00 0.00 - 1 0.04805 -0.19345 -0.00586 0.00000 0.00000 0.00000 - 2 0.06646 0.01321 0.27388 0.00000 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 0.28868 0.00000 0.00000 - 4 0.02458 -0.19231 0.00518 0.00000 0.00000 0.00000 - 5 -0.06453 -0.01314 0.01923 0.00000 0.00000 0.00000 - 6 0.00000 0.00000 0.00000 0.00000 0.26723 0.00000 - 7 -0.91368 -0.16816 0.23854 0.00000 0.00000 0.00000 - 8 0.10530 0.00458 0.19042 0.00000 0.00000 0.00000 - 9 0.00000 0.00000 0.00000 0.00000 0.00000 0.99611 + 1 0.04805 0.00000 0.00000 0.00000 0.00498 -0.00586 + 2 0.06646 0.00000 0.00000 0.00000 -0.00727 0.27388 + 3 0.00000 0.28868 0.00000 0.00000 0.00000 0.00000 + 4 0.02458 0.00000 0.00000 0.00000 -0.00650 0.00518 + 5 -0.06453 0.00000 0.00000 0.00000 0.25764 0.01923 + 6 0.00000 0.00000 0.26723 0.00000 0.00000 0.00000 + 7 -0.91368 0.00000 0.00000 0.00000 -0.24926 0.23854 + 8 0.10530 0.00000 0.00000 0.00000 0.07955 0.19042 + 9 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 7 8 9 P.Frequency 0.00 2018.78 2559.30 - 1 0.00498 -0.20796 -0.01713 - 2 -0.00727 0.00017 -0.06064 + 1 -0.19345 -0.20796 -0.01713 + 2 0.01321 0.00017 -0.06064 3 0.00000 0.00000 0.00000 - 4 -0.00650 0.18347 0.00971 - 5 0.25764 0.00439 -0.01761 + 4 -0.19231 0.18347 0.00971 + 5 -0.01314 0.00439 -0.01761 6 0.00000 0.00000 0.00000 - 7 -0.24926 -0.07307 0.06909 - 8 0.07955 -0.06301 0.96673 + 7 -0.16816 -0.07307 0.06909 + 8 0.00458 -0.06301 0.96673 9 0.00000 0.00000 0.00000 @@ -1075,13 +1075,13 @@ Iterative solution of linear equations Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -1066.002 || -1.455 -0.038 -0.000 - 2 -0.000 || 0.030 0.002 0.000 - 3 -0.000 || 0.288 0.024 0.000 - 4 0.000 || 0.000 -0.000 -0.206 - 5 0.000 || 0.000 0.000 -0.130 - 6 0.000 || -0.000 0.000 1.195 - 7 0.000 || -0.299 -0.025 -0.000 - 8 2018.781 || -0.235 -0.543 0.000 + 2 0.000 || -0.000 -0.000 -0.206 + 3 0.000 || -0.000 0.000 -0.130 + 4 0.000 || 0.000 0.000 1.195 + 5 0.000 || -0.299 -0.025 -0.000 + 6 0.000 || 0.288 0.024 0.000 + 7 0.000 || 0.030 0.002 0.000 + 8 2018.781 || -0.235 -0.543 -0.000 9 2559.303 || -0.423 1.753 0.000 ---------------------------------------------------------------------------- @@ -1094,12 +1094,12 @@ Iterative solution of linear equations Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -1066.002 || 0.091836 2.119 89.527 25.827 - 2 -0.000 || 0.000039 0.001 0.038 0.011 - 3 -0.000 || 0.003615 0.083 3.524 1.017 - 4 0.000 || 0.001831 0.042 1.785 0.515 - 5 0.000 || 0.000736 0.017 0.718 0.207 - 6 0.000 || 0.061888 1.428 60.332 17.405 - 7 0.000 || 0.003913 0.090 3.814 1.100 + 2 0.000 || 0.001831 0.042 1.785 0.515 + 3 0.000 || 0.000736 0.017 0.718 0.207 + 4 0.000 || 0.061888 1.428 60.332 17.405 + 5 0.000 || 0.003913 0.090 3.814 1.100 + 6 0.000 || 0.003615 0.083 3.524 1.017 + 7 0.000 || 0.000039 0.001 0.038 0.011 8 2018.781 || 0.015186 0.350 14.804 4.271 9 2559.303 || 0.140975 3.252 137.429 39.647 ---------------------------------------------------------------------------- @@ -1113,9 +1113,9 @@ Iterative solution of linear equations Negative Nuclear Hessian Mode 1 Eigenvalue = -1066.00 cm**(-1) ------------------------------------------------------------------------------- Raw step length: 0.490 angstroms ; The Raw step for this mode is: - 1 C 6.0000 -0.02542786 -0.03516797 0.00000000 - 2 N 7.0000 -0.01300773 0.03414795 0.00000000 - 3 H 1.0000 0.48349909 -0.05572441 0.00000000 + 1 C 6.0000 -0.02542786 -0.03516797 -0.00000000 + 2 N 7.0000 -0.01300773 0.03414795 -0.00000000 + 3 H 1.0000 0.48349909 -0.05572441 -0.00000000 Geometry after 100.0% step for mode 1; Step length = 0.490 angstroms @@ -1176,18 +1176,18 @@ Iterative solution of linear equations vib:animation F - Task times cpu: 2.4s wall: 2.7s - - + Task times cpu: 2.6s wall: 2.6s + + NWChem Input Module ------------------- - - - - + + + + mep test - - + + energy decrease (evib) = 5.0D-04 initial stride (stride) = 1.0D-01 maximum number of steps (nircopt) = 30 @@ -1198,45 +1198,45 @@ Iterative solution of linear equations Gonzalez & Schlegel IRC Optimization ------------------------------------ - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals Time after variat. SCF: 2.7 Time prior to 1st pass: 2.7 - Total DFT energy = -92.553385151700 - One electron energy = -172.334349504094 - Coulomb energy = 67.570496402738 - Exchange-Corr. energy = -11.671832160041 + Total DFT energy = -92.553385151853 + One electron energy = -172.334349504028 + Coulomb energy = 67.570496402633 + Exchange-Corr. energy = -11.671832160154 Nuclear repulsion energy = 23.882300109696 - Numeric. integr. density = 14.000000149005 + Numeric. integr. density = 14.000000149506 Total iterative time = 0.1s - - + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - + reusing previously generated Hessian ------------------------------------ re-using hessian in file meptest2.hess - - + + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- @@ -1249,8 +1249,8 @@ Iterative solution of linear equations - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- @@ -1260,15 +1260,15 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.043 || 0.114750 2.647 111.864 17.742 - 2 -0.000 || 0.027110 0.625 26.428 4.192 - 3 -0.000 || 0.038257 0.883 37.295 5.915 - 4 0.000 || 0.021970 0.507 21.417 3.397 - 5 0.000 || 0.010307 0.238 10.048 1.594 - 6 0.000 || 0.062373 1.439 60.804 9.644 - 7 0.000 || 0.004851 0.112 4.729 0.750 - 8 0.154 || 0.136587 3.151 133.152 21.119 - 9 0.248 || 0.165879 3.827 161.707 25.648 + 1 -0.043 || 0.091836 2.119 89.527 25.827 + 2 0.000 || 0.001831 0.042 1.785 0.515 + 3 0.000 || 0.000736 0.017 0.718 0.207 + 4 0.000 || 0.061888 1.428 60.332 17.405 + 5 0.000 || 0.003913 0.090 3.814 1.100 + 6 0.000 || 0.003615 0.083 3.524 1.017 + 7 0.000 || 0.000039 0.001 0.038 0.011 + 8 0.154 || 0.015186 0.350 14.804 4.271 + 9 0.248 || 0.140975 3.252 137.429 39.647 ---------------------------------------------------------------------------- @@ -1279,36 +1279,36 @@ Iterative solution of linear equations ============================================================================== Negative Nuclear Hessian Mode 1 Eigenvalue = -0.04 a.u. ------------------------------------------------------------------------------ - Raw step length: 0.152 angstroms ; The Raw step for this mode is: - 1 C 6.0000 -0.02538315 -0.03510614 0.00000000 - 2 N 7.0000 -0.01402678 0.03682318 0.00000000 - 3 H 1.0000 0.13987280 -0.01612067 0.00000000 + Raw step length: 0.141 angstroms ; The Raw step for this mode is: + 1 C 6.0000 -0.00732749 -0.01013427 0.00000000 + 2 N 7.0000 -0.00374840 0.00984033 0.00000000 + 3 H 1.0000 0.13932875 -0.01605797 0.00000000 ------------------------------------------------------------------------------ ------------------------- Backward IRC optimization ------------------------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 2.9 - Time prior to 1st pass: 2.9 + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Total DFT energy = -92.553894967285 - One electron energy = -172.302032497587 - Coulomb energy = 67.567675394885 - Exchange-Corr. energy = -11.671772317288 - Nuclear repulsion energy = 23.852234452705 + Total DFT energy = -92.553894967592 + One electron energy = -172.302032503397 + Coulomb energy = 67.567675399287 + Exchange-Corr. energy = -11.671772317752 + Nuclear repulsion energy = 23.852234454270 - Numeric. integr. density = 14.000000013584 + Numeric. integr. density = 14.000000014202 Total iterative time = 0.3s @@ -1320,42 +1320,42 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z 1 C -1.176940 -0.193997 0.000000 -0.004021 -0.005651 0.000000 - 2 N 1.082075 -0.115923 0.000000 -0.002188 0.006002 0.000000 + 2 N 1.082075 -0.115923 0.000000 -0.002188 0.006002 -0.000000 3 H -0.582008 1.983419 0.000000 0.006210 -0.000351 0.000000 - - Expected decrease in energy 0.000500 - Obtained decrease in energy 0.000510 - + Expected change in energy -0.000500 + + Obtained change in energy -0.000510 + Using Cartesian Hessian from previous frequency calculation ----------- GS Step 0 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Total DFT energy = -92.555420141281 - One electron energy = -172.596251219466 - Coulomb energy = 67.731435584636 - Exchange-Corr. energy = -11.684370904663 - Nuclear repulsion energy = 23.993766398212 + Total DFT energy = -92.555420141933 + One electron energy = -172.596250815194 + Coulomb energy = 67.731435377052 + Exchange-Corr. energy = -11.684370893240 + Nuclear repulsion energy = 23.993766189449 - Numeric. integr. density = 13.999999909516 + Numeric. integr. density = 13.999999910060 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -1364,15 +1364,15 @@ Iterative solution of linear equations atom coordinates gradient x y z x y z - 1 C -1.141342 -0.143970 -0.000000 0.004636 -0.004767 -0.000000 + 1 C -1.141342 -0.143970 0.000000 0.004636 -0.004767 0.000000 2 N 1.101448 -0.169057 -0.000000 -0.017395 0.014504 -0.000000 3 H -0.636980 1.986527 -0.000000 0.012759 -0.009737 0.000000 - - - + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -1387,7 +1387,7 @@ Iterative solution of linear equations Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -1396,34 +1396,34 @@ Iterative solution of linear equations @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.55542014 0.0D+00 0.01369 0.00706 0.00000 0.00000 4.1 +@ 0 -92.55542014 0.0D+00 0.01369 0.00706 0.00000 0.00000 3.8 ok ok lambda for step: 0.455 step magnitude : 0.152E-01 - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Total DFT energy = -92.555555331746 - One electron energy = -172.368271375576 - Coulomb energy = 67.616072527708 - Exchange-Corr. energy = -11.676493632998 - Nuclear repulsion energy = 23.873137149120 + Total DFT energy = -92.555555324647 + One electron energy = -172.368304073029 + Coulomb energy = 67.616090663530 + Exchange-Corr. energy = -11.676493900653 + Nuclear repulsion energy = 23.873151985505 - Numeric. integr. density = 13.999999935372 + Numeric. integr. density = 13.999999935947 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -1432,10 +1432,10 @@ step magnitude : 0.152E-01 atom coordinates gradient x y z x y z - 1 C -1.146182 -0.151605 0.000000 -0.005906 -0.008343 -0.000000 - 2 N 1.106820 -0.172003 0.000000 -0.006675 0.013141 -0.000000 - 3 H -0.637512 1.997108 0.000000 0.012580 -0.004798 0.000000 - + 1 C -1.146180 -0.151611 0.000000 -0.005901 -0.008346 0.000000 + 2 N 1.106818 -0.172004 -0.000000 -0.006679 0.013141 -0.000000 + 3 H -0.637512 1.997115 -0.000000 0.012581 -0.004795 0.000000 + -------- Step 1 @@ -1443,32 +1443,32 @@ step magnitude : 0.152E-01 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.55555533 -1.4D-04 0.00064 0.00029 0.00507 0.01058 4.8 +@ 1 -92.55555532 -1.4D-04 0.00065 0.00029 0.00507 0.01059 4.2 ok lambda for step: 0.450 -step magnitude : 0.985E-03 - +step magnitude : 0.992E-03 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 4.8 - Time prior to 1st pass: 4.8 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Total DFT energy = -92.555555729389 - One electron energy = -172.372348092105 - Coulomb energy = 67.617874712138 - Exchange-Corr. energy = -11.676668891541 - Nuclear repulsion energy = 23.875586542119 + Total DFT energy = -92.555555727224 + One electron energy = -172.372346370651 + Coulomb energy = 67.617883211095 + Exchange-Corr. energy = -11.676670362691 + Nuclear repulsion energy = 23.875577795023 - Numeric. integr. density = 13.999999933944 + Numeric. integr. density = 13.999999929974 Total iterative time = 0.2s @@ -1479,10 +1479,13 @@ step magnitude : 0.985E-03 atom coordinates gradient x y z x y z - 1 C -1.146170 -0.150956 0.000000 -0.005890 -0.008063 -0.000000 - 2 N 1.106803 -0.171916 -0.000000 -0.006689 0.013214 0.000000 - 3 H -0.637507 1.996372 -0.000000 0.012579 -0.005150 0.000000 - + 1 C -1.146148 -0.150985 0.000000 -0.005891 -0.008063 0.000000 + 2 N 1.106827 -0.171873 -0.000000 -0.006688 0.013213 -0.000000 + 3 H -0.637553 1.996358 -0.000000 0.012579 -0.005150 0.000000 + + Convergence reached over gradient and energy + Energy change = 4.0257639000174095E-007 + Energy precision = 5.0000000000000004E-006 -------- Step 2 @@ -1490,103 +1493,98 @@ step magnitude : 0.985E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.55555573 -4.0D-07 0.00007 0.00003 0.00033 0.00074 5.2 +@ 2 -92.55555573 -4.0D-07 0.00008 0.00004 0.00033 0.00076 4.6 ok ok ok ok - Convergence reached over gradient and energy - Energy change = 3.976420259732549E-007 - Energy precision = 4.999999873689376E-006 Convergence reached over gradient and energy - Convergence reached over gradient and energy - Energy change = 3.976420259732549E-007 - Energy precision = 4.999999873689376E-006 + Energy change = 4.0257639000174095E-007 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged ---------------------- - Energy change = 3.976420259732549E-007 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- - Energy precision = 4.999999873689376E-006 -@ 2 -92.55555573 -4.0D-07 0.00007 0.00003 0.00033 0.00074 5.2 +@ 2 -92.55555573 -4.0D-07 0.00008 0.00004 0.00033 0.00076 4.6 ok ok ok ok - - + + Geometry "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 -0.60652711 -0.07988265 0.00000000 - 2 N 7.0000 0.58569506 -0.09097394 -0.00000000 - 3 H 1.0000 -0.33735405 1.05643475 -0.00000000 - + 1 C 6.0000 -0.60651535 -0.07989792 0.00000000 + 2 N 7.0000 0.58570790 -0.09095103 -0.00000000 + 3 H 1.0000 -0.33737866 1.05642711 -0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8755865421 + + Effective nuclear repulsion energy (a.u.) 23.9937661894 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2330952430 -0.1127764467 0.0000000000 - + 0.2251050146 -0.0606919004 -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 1.19227 2 Stretch 1 3 1.16776 - 3 Bend 2 1 3 77.20632 - + 3 Bend 2 1 3 77.20631 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 0 -92.55555573 0.09931 0.09931 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 0 -92.55555573 0.14267 0.14267 0.00748 0.01321 -1.66D-03 + ----------- GS Step 1 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 5.2 - Time prior to 1st pass: 5.2 + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Total DFT energy = -92.558242363158 - One electron energy = -172.175857806739 - Coulomb energy = 67.532868764854 - Exchange-Corr. energy = -11.673576417593 - Nuclear repulsion energy = 23.758323096319 + Total DFT energy = -92.558242513651 + One electron energy = -172.176048240730 + Coulomb energy = 67.532967328046 + Exchange-Corr. energy = -11.673582021702 + Nuclear repulsion energy = 23.758420420734 - Numeric. integr. density = 13.999999819054 + Numeric. integr. density = 13.999999819568 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -1595,15 +1593,15 @@ step magnitude : 0.985E-03 atom coordinates gradient x y z x y z - 1 C -1.119929 -0.115031 -0.000000 -0.021476 -0.011650 0.000000 - 2 N 1.136603 -0.230786 0.000000 0.003582 0.017927 -0.000000 - 3 H -0.693547 2.019318 -0.000000 0.017894 -0.006277 0.000000 - - - + 1 C -1.119902 -0.115061 0.000000 -0.021464 -0.011652 0.000000 + 2 N 1.136623 -0.230743 -0.000000 0.003570 0.017928 -0.000000 + 3 H -0.693595 2.019304 -0.000000 0.017894 -0.006276 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -1618,7 +1616,7 @@ step magnitude : 0.985E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -1627,32 +1625,32 @@ step magnitude : 0.985E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.55824236 0.0D+00 0.01340 0.00618 0.00000 0.00000 5.8 +@ 0 -92.55824251 0.0D+00 0.01339 0.00617 0.00000 0.00000 5.1 ok ok -lambda for step: 0.632 -step magnitude : 0.711E-02 - +lambda for step: 0.634 +step magnitude : 0.741E-02 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 5.8 - Time prior to 1st pass: 5.8 + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Total DFT energy = -92.558307623074 - One electron energy = -172.347264178848 - Coulomb energy = 67.621278544513 - Exchange-Corr. energy = -11.678800779744 - Nuclear repulsion energy = 23.846478791006 + Total DFT energy = -92.558307562634 + One electron energy = -172.354958280752 + Coulomb energy = 67.625212423632 + Exchange-Corr. energy = -11.679058059134 + Nuclear repulsion energy = 23.850496353620 - Numeric. integr. density = 13.999999813461 + Numeric. integr. density = 13.999999813371 Total iterative time = 0.3s @@ -1663,10 +1661,10 @@ step magnitude : 0.711E-02 atom coordinates gradient x y z x y z - 1 C -1.114954 -0.114769 -0.000000 -0.011511 -0.012279 0.000000 - 2 N 1.131599 -0.230375 0.000000 -0.006698 0.018874 -0.000000 - 3 H -0.693518 2.018644 -0.000000 0.018209 -0.006595 0.000000 - + 1 C -1.114743 -0.114626 0.000000 -0.011124 -0.012217 0.000000 + 2 N 1.131426 -0.230267 -0.000000 -0.007096 0.018926 -0.000000 + 3 H -0.693556 2.018393 -0.000000 0.018220 -0.006709 0.000000 + -------- Step 1 @@ -1674,34 +1672,34 @@ step magnitude : 0.711E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.55830762 -6.5D-05 0.00043 0.00024 0.00237 0.00500 6.3 - ok ok +@ 1 -92.55830756 -6.5D-05 0.00079 0.00038 0.00247 0.00520 5.6 + + +lambda for step: 0.651 +step magnitude : 0.465E-03 -lambda for step: 0.652 -step magnitude : 0.597E-03 - NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 - Total DFT energy = -92.558307795784 - One electron energy = -172.346156175114 - Coulomb energy = 67.620579592073 - Exchange-Corr. energy = -11.678808697503 - Nuclear repulsion energy = 23.846077484760 + Total DFT energy = -92.558307811101 + One electron energy = -172.346108917620 + Coulomb energy = 67.620676073145 + Exchange-Corr. energy = -11.678820245146 + Nuclear repulsion energy = 23.845945278520 - Numeric. integr. density = 13.999999812660 + Numeric. integr. density = 13.999999813308 - Total iterative time = 0.4s + Total iterative time = 0.2s @@ -1710,29 +1708,26 @@ step magnitude : 0.597E-03 atom coordinates gradient x y z x y z - 1 C -1.115064 -0.114368 -0.000000 -0.011725 -0.012073 0.000000 - 2 N 1.131669 -0.230355 0.000000 -0.006478 0.018891 0.000000 - 3 H -0.693479 2.018223 -0.000000 0.018202 -0.006818 0.000000 - + 1 C -1.115019 -0.114463 0.000000 -0.011722 -0.012093 0.000000 + 2 N 1.131722 -0.230273 -0.000000 -0.006481 0.018887 -0.000000 + 3 H -0.693576 2.018236 -0.000000 0.018203 -0.006795 0.000000 + -------- Step 2 -------- + Convergence reached over gradient and energy + Energy change = 2.4846673341016867E-007 + Energy precision = 5.0000000000000004E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- - Convergence reached over gradient and energy - Energy change = 1.727105143345398E-007 - Energy precision = 4.999999873689376E-006 -@ 2 -92.55830780 -1.7D-07 0.00006 0.00003 0.00020 0.00042 6.9 +@ 2 -92.55830781 -2.5D-07 0.00003 0.00002 0.00016 0.00030 6.0 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.727105143345398E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 1.727105143345398E-007 - Energy precision = 4.999999873689376E-006 + Energy change = 2.4846673341016867E-007 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -1741,81 +1736,82 @@ step magnitude : 0.597E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.55830780 -1.7D-07 0.00006 0.00003 0.00020 0.00042 6.9 +@ 2 -92.55830781 -2.5D-07 0.00003 0.00002 0.00016 0.00030 6.0 ok ok ok ok - - + + Geometry "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 -0.59006629 -0.06052097 -0.00000000 - 2 N 7.0000 0.59885352 -0.12189870 0.00000000 - 3 H 1.0000 -0.36697334 1.06799782 -0.00000000 - + 1 C 6.0000 -0.59004294 -0.06057111 0.00000000 + 2 N 7.0000 0.59888169 -0.12185507 -0.00000000 + 3 H 1.0000 -0.36702486 1.06800434 -0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8460774848 + + Effective nuclear repulsion energy (a.u.) 23.7584204207 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5378228118 -0.2804710119 0.0000000000 - + 0.5433546046 -0.2862610508 -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 1.19050 - 2 Stretch 1 3 1.15036 - 3 Bend 2 1 3 81.77284 - + 2 Stretch 1 3 1.15040 + 3 Bend 2 1 3 81.77252 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 1 -92.55830780 0.09983 0.19914 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 1 -92.55830781 0.15003 0.29271 0.01085 0.01889 -2.75D-03 + ----------- GS Step 2 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 7.0 - Time prior to 1st pass: 7.0 + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Total DFT energy = -92.561990361836 - One electron energy = -172.434318933262 - Coulomb energy = 67.681886830741 - Exchange-Corr. energy = -11.685163450068 - Nuclear repulsion energy = 23.875605190753 + Total DFT energy = -92.561990414128 + One electron energy = -172.434193076407 + Coulomb energy = 67.681818293547 + Exchange-Corr. energy = -11.685162750142 + Nuclear repulsion energy = 23.875547118874 - Numeric. integr. density = 13.999999791038 + Numeric. integr. density = 13.999999791041 Total iterative time = 0.3s @@ -1826,15 +1822,15 @@ step magnitude : 0.597E-03 atom coordinates gradient x y z x y z - 1 C -1.079049 -0.077283 -0.000000 -0.011206 -0.015142 0.000000 - 2 N 1.151566 -0.288383 0.000000 -0.011782 0.024275 -0.000000 - 3 H -0.749390 2.039166 -0.000000 0.022988 -0.009133 0.000000 - - - + 1 C -1.079014 -0.077318 -0.000000 -0.011222 -0.015129 -0.000000 + 2 N 1.151629 -0.288288 -0.000000 -0.011766 0.024274 -0.000000 + 3 H -0.749489 2.039106 0.000000 0.022988 -0.009145 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -1849,7 +1845,7 @@ step magnitude : 0.597E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -1858,34 +1854,34 @@ step magnitude : 0.597E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.56199036 0.0D+00 0.00365 0.00171 0.00000 0.00000 7.5 +@ 0 -92.56199041 0.0D+00 0.00363 0.00170 0.00000 0.00000 6.4 ok ok -lambda for step: 0.825 +lambda for step: 0.820 step magnitude : 0.186E-02 - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 7.5 - Time prior to 1st pass: 7.5 + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 - Total DFT energy = -92.561994963917 - One electron energy = -172.388595017459 - Coulomb energy = 67.657931824511 - Exchange-Corr. energy = -11.683690846173 - Nuclear repulsion energy = 23.852359075204 + Total DFT energy = -92.561995019185 + One electron energy = -172.389029711465 + Coulomb energy = 67.658173899785 + Exchange-Corr. energy = -11.683688839471 + Nuclear repulsion energy = 23.852549631966 - Numeric. integr. density = 13.999999791183 + Numeric. integr. density = 13.999999791176 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -1894,10 +1890,13 @@ step magnitude : 0.186E-02 atom coordinates gradient x y z x y z - 1 C -1.080315 -0.077412 -0.000000 -0.013861 -0.014915 0.000000 - 2 N 1.152867 -0.288589 0.000000 -0.009048 0.023903 -0.000000 - 3 H -0.749426 2.039501 -0.000000 0.022908 -0.008988 0.000000 - + 1 C -1.080244 -0.077573 -0.000000 -0.013788 -0.014983 -0.000000 + 2 N 1.152895 -0.288513 -0.000000 -0.009122 0.023903 -0.000000 + 3 H -0.749525 2.039586 0.000000 0.022910 -0.008920 0.000000 + + Convergence reached over gradient and energy + Energy change = 4.6050571569367094E-006 + Energy precision = 5.0000000000000004E-006 -------- Step 1 @@ -1905,18 +1904,12 @@ step magnitude : 0.186E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- - Convergence reached over gradient and energy - Energy change = 4.602080736049174E-006 - Energy precision = 4.999999873689376E-006 -@ 1 -92.56199496 -4.6D-06 0.00016 0.00010 0.00062 0.00130 8.0 +@ 1 -92.56199502 -4.6D-06 0.00006 0.00003 0.00062 0.00127 6.8 ok ok ok ok Convergence reached over gradient and energy - Energy change = 4.602080736049174E-006 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 4.602080736049174E-006 - Energy precision = 4.999999873689376E-006 + Energy change = 4.6050571569367094E-006 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -1925,81 +1918,82 @@ step magnitude : 0.186E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.56199496 -4.6D-06 0.00016 0.00010 0.00062 0.00130 8.0 +@ 1 -92.56199502 -4.6D-06 0.00006 0.00003 0.00062 0.00127 6.8 ok ok ok ok - - + + Geometry "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 -0.57167812 -0.04096446 -0.00000000 - 2 N 7.0000 0.61007103 -0.15271473 0.00000000 - 3 H 1.0000 -0.39657901 1.07925734 -0.00000000 - + 1 C 6.0000 -0.57164046 -0.04104992 -0.00000000 + 2 N 7.0000 0.61008595 -0.15267456 -0.00000000 + 3 H 1.0000 -0.39663160 1.07930264 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8523590752 + + Effective nuclear repulsion energy (a.u.) 23.8755471189 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8387538367 -0.4450918940 0.0000000000 - + 0.8378317537 -0.4428200652 -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 1.18702 - 2 Stretch 1 3 1.13382 - 3 Bend 2 1 3 86.51814 - + 1 Stretch 1 2 1.18699 + 2 Stretch 1 3 1.13394 + 3 Bend 2 1 3 86.51774 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 2 -92.56199496 0.09999 0.29913 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 2 -92.56199502 0.15522 0.44792 0.01364 0.02390 -3.69D-03 + ----------- GS Step 3 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 8.0 - Time prior to 1st pass: 8.0 + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Total DFT energy = -92.566410010008 - One electron energy = -172.336044140580 - Coulomb energy = 67.645586183990 - Exchange-Corr. energy = -11.686056824861 - Nuclear repulsion energy = 23.810104771444 + Total DFT energy = -92.571285154954 + One electron energy = -172.206466910326 + Coulomb energy = 67.590905525743 + Exchange-Corr. energy = -11.686106548388 + Nuclear repulsion energy = 23.730382778017 - Numeric. integr. density = 13.999999959590 + Numeric. integr. density = 13.999999979358 Total iterative time = 0.3s @@ -2010,15 +2004,15 @@ step magnitude : 0.186E-02 atom coordinates gradient x y z x y z - 1 C -1.046432 -0.040951 -0.000000 -0.021407 -0.016016 0.000000 - 2 N 1.174985 -0.347022 0.000000 -0.004944 0.026788 -0.000000 - 3 H -0.805427 2.061473 -0.000000 0.026351 -0.010772 0.000000 - - - + 1 C -1.012836 -0.004324 -0.000000 -0.033075 -0.014626 -0.000000 + 2 N 1.197491 -0.405370 -0.000000 0.004421 0.027115 0.000000 + 3 H -0.861528 2.083194 0.000000 0.028654 -0.012488 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -2033,7 +2027,7 @@ step magnitude : 0.186E-02 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -2042,34 +2036,34 @@ step magnitude : 0.186E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.56641001 0.0D+00 0.00549 0.00262 0.00000 0.00000 8.5 +@ 0 -92.57128515 0.0D+00 0.01618 0.00765 0.00000 0.00000 7.4 ok ok -lambda for step: 0.932 -step magnitude : 0.285E-02 - +lambda for step: 0.506 +step magnitude : 0.905E-02 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 8.5 - Time prior to 1st pass: 8.5 + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 - Total DFT energy = -92.566419799231 - One electron energy = -172.397933686435 - Coulomb energy = 67.677283658766 - Exchange-Corr. energy = -11.687777591103 - Nuclear repulsion energy = 23.842007819541 + Total DFT energy = -92.571383861126 + One electron energy = -172.404835667369 + Coulomb energy = 67.693979022873 + Exchange-Corr. energy = -11.691812103534 + Nuclear repulsion energy = 23.831284886904 - Numeric. integr. density = 13.999999964948 + Numeric. integr. density = 13.999999989318 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -2078,10 +2072,10 @@ step magnitude : 0.285E-02 atom coordinates gradient x y z x y z - 1 C -1.044541 -0.041702 -0.000000 -0.017338 -0.017114 0.000000 - 2 N 1.173076 -0.346798 0.000000 -0.009115 0.027464 0.000000 - 3 H -0.805408 2.062000 -0.000000 0.026453 -0.010351 -0.000000 - + 1 C -1.006824 -0.006897 -0.000000 -0.020195 -0.018882 -0.000000 + 2 N 1.191521 -0.404439 -0.000000 -0.008733 0.029828 0.000000 + 3 H -0.861570 2.084836 0.000000 0.028928 -0.010946 0.000000 + -------- Step 1 @@ -2089,32 +2083,32 @@ step magnitude : 0.285E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.56641980 -9.8D-06 0.00058 0.00034 0.00095 0.00191 9.3 - ok +@ 1 -92.57138386 -9.9D-05 0.00124 0.00060 0.00302 0.00601 7.8 + + +lambda for step: 0.519 +step magnitude : 0.164E-02 -lambda for step: 0.946 -step magnitude : 0.571E-03 - NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 9.4 - Time prior to 1st pass: 9.4 + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 - Total DFT energy = -92.566420047874 - One electron energy = -172.395129161727 - Coulomb energy = 67.675771138270 - Exchange-Corr. energy = -11.687746349091 - Nuclear repulsion energy = 23.840684324674 + Total DFT energy = -92.571385098321 + One electron energy = -172.408286044254 + Coulomb energy = 67.695569868784 + Exchange-Corr. energy = -11.692087355204 + Nuclear repulsion energy = 23.833418432352 - Numeric. integr. density = 13.999999964398 + Numeric. integr. density = 13.999999988660 Total iterative time = 0.2s @@ -2125,29 +2119,23 @@ step magnitude : 0.571E-03 atom coordinates gradient x y z x y z - 1 C -1.044680 -0.041319 -0.000000 -0.017672 -0.016839 0.000000 - 2 N 1.173186 -0.346797 0.000000 -0.008780 0.027433 -0.000000 - 3 H -0.805380 2.061616 -0.000000 0.026452 -0.010595 0.000000 - + 1 C -1.006858 -0.005799 -0.000000 -0.020500 -0.018117 -0.000000 + 2 N 1.191517 -0.404322 -0.000000 -0.008464 0.029838 0.000000 + 3 H -0.861533 2.083621 0.000000 0.028964 -0.011721 0.000000 + -------- Step 2 -------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime - Convergence reached over gradient and energy - Energy change = 2.486426922132523E-007 - Energy precision = 4.999999873689376E-006 ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.56642005 -2.5D-07 0.00007 0.00003 0.00019 0.00038 9.8 - Convergence reached over gradient and energy - Energy change = 2.486426922132523E-007 - Energy precision = 4.999999873689376E-006 +@ 2 -92.57138510 -1.2D-06 0.00020 0.00009 0.00055 0.00122 8.2 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.486426922132523E-007 - Energy precision = 4.999999873689376E-006 + Energy change = 1.2371948088230056E-006 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -2156,81 +2144,85 @@ step magnitude : 0.571E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.56642005 -2.5D-07 0.00007 0.00003 0.00019 0.00038 9.8 +@ 2 -92.57138510 -1.2D-06 0.00020 0.00009 0.00055 0.00122 8.2 ok ok ok ok - - + Convergence reached over gradient and energy + Energy change = 1.2371948088230056E-006 + Energy precision = 5.0000000000000004E-006 + + Geometry "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 -0.55282072 -0.02186514 -0.00000000 - 2 N 7.0000 0.62082321 -0.18351700 0.00000000 - 3 H 1.0000 -0.42618859 1.09096029 -0.00000000 - + 1 C 6.0000 -0.53280641 -0.00306847 -0.00000000 + 2 N 7.0000 0.63052373 -0.21395804 -0.00000000 + 3 H 1.0000 -0.45590343 1.10260467 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8406843247 + + Effective nuclear repulsion energy (a.u.) 23.7303827780 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1388424553 -0.6138766093 0.0000000000 - + 1.4438914803 -0.7803385057 -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 1.18472 - 2 Stretch 1 3 1.12001 - 3 Bend 2 1 3 91.35034 - + 1 Stretch 1 2 1.18229 + 2 Stretch 1 3 1.10834 + 3 Bend 2 1 3 96.29636 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 3 -92.56642005 0.09998 0.39911 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 3 -92.57138510 0.30550 0.75343 0.01728 0.02984 -9.39D-03 + ----------- GS Step 4 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 9.8 - Time prior to 1st pass: 9.8 + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 - Total DFT energy = -92.571390599788 - One electron energy = -172.394049133233 - Coulomb energy = 67.688395934288 - Exchange-Corr. energy = -11.691658201265 - Nuclear repulsion energy = 23.825920800422 + Total DFT energy = -92.582254311817 + One electron energy = -172.346026412118 + Coulomb energy = 67.684899743939 + Exchange-Corr. energy = -11.697495127446 + Nuclear repulsion energy = 23.776367483807 - Numeric. integr. density = 13.999999988256 + Numeric. integr. density = 13.999999917911 Total iterative time = 0.3s @@ -2241,15 +2233,15 @@ step magnitude : 0.571E-03 atom coordinates gradient x y z x y z - 1 C -1.007320 -0.005720 -0.000000 -0.021316 -0.018036 0.000000 - 2 N 1.191747 -0.404793 0.000000 -0.007620 0.029651 -0.000000 - 3 H -0.861301 2.084014 -0.000000 0.028936 -0.011615 0.000000 - - - + 1 C -0.927758 0.064106 -0.000000 -0.028564 -0.019060 0.000000 + 2 N 1.224175 -0.519451 -0.000000 -0.002475 0.030215 -0.000000 + 3 H -0.973291 2.128845 0.000000 0.031038 -0.011155 -0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -2264,7 +2256,7 @@ step magnitude : 0.571E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -2273,32 +2265,32 @@ step magnitude : 0.571E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.57139060 0.0D+00 0.00199 0.00095 0.00000 0.00000 10.3 +@ 0 -92.58225431 0.0D+00 0.00661 0.00320 0.00000 0.00000 8.7 ok ok -lambda for step: 1.03 -step magnitude : 0.989E-03 - +lambda for step: 0.557 +step magnitude : 0.409E-02 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 10.3 - Time prior to 1st pass: 10.3 + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 - Total DFT energy = -92.571391832866 - One electron energy = -172.416513417221 - Coulomb energy = 67.699916662560 - Exchange-Corr. energy = -11.692294811975 - Nuclear repulsion energy = 23.837499733770 + Total DFT energy = -92.582272651237 + One electron energy = -172.439562616535 + Coulomb energy = 67.733243134412 + Exchange-Corr. energy = -11.700498568108 + Nuclear repulsion energy = 23.824545398994 - Numeric. integr. density = 13.999999989495 + Numeric. integr. density = 13.999999925756 Total iterative time = 0.3s @@ -2309,10 +2301,10 @@ step magnitude : 0.989E-03 atom coordinates gradient x y z x y z - 1 C -1.006652 -0.005943 -0.000000 -0.019852 -0.018471 0.000000 - 2 N 1.191071 -0.404669 0.000000 -0.009117 0.029964 -0.000000 - 3 H -0.861293 2.084112 -0.000000 0.028969 -0.011493 0.000000 - + 1 C -0.925197 0.064671 -0.000000 -0.023297 -0.020190 -0.000000 + 2 N 1.221489 -0.518632 -0.000000 -0.007937 0.031909 0.000000 + 3 H -0.973165 2.127460 0.000000 0.031234 -0.011718 0.000000 + -------- Step 1 @@ -2320,18 +2312,59 @@ step magnitude : 0.989E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.57139183 -1.2D-06 0.00025 0.00015 0.00033 0.00068 10.8 +@ 1 -92.58227265 -1.8D-05 0.00032 0.00018 0.00136 0.00269 9.2 + ok ok + +lambda for step: 0.561 +step magnitude : 0.263E-03 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 + + + Total DFT energy = -92.582272701695 + One electron energy = -172.436216450194 + Coulomb energy = 67.731239685590 + Exchange-Corr. energy = -11.700388848444 + Nuclear repulsion energy = 23.823092911353 + + Numeric. integr. density = 13.999999925494 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.925297 0.064839 -0.000000 -0.023558 -0.020005 0.000000 + 2 N 1.221577 -0.518647 -0.000000 -0.007690 0.031842 0.000000 + 3 H -0.973153 2.127308 0.000000 0.031249 -0.011836 0.000000 + + + -------- + Step 2 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -92.58227270 -5.0D-08 0.00002 0.00001 0.00009 0.00017 9.5 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.233078108953123E-006 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 1.233078108953123E-006 - Convergence reached over gradient and energy - Energy precision = 4.999999873689376E-006 - Energy change = 1.233078108953123E-006 - Energy precision = 4.999999873689376E-006 + Energy change = 5.0457714451113134E-008 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -2340,83 +2373,87 @@ step magnitude : 0.989E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.57139183 -1.2D-06 0.00025 0.00015 0.00033 0.00068 10.8 +@ 2 -92.58227270 -5.0D-08 0.00002 0.00001 0.00009 0.00017 9.5 ok ok ok ok - - + Convergence reached over gradient and energy + Energy change = 5.0457714451113134E-008 + Energy precision = 5.0000000000000004E-006 + + Geometry "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 -0.53269744 -0.00314475 -0.00000000 - 2 N 7.0000 0.63028776 -0.21414181 0.00000000 - 3 H 1.0000 -0.45577642 1.10286472 -0.00000000 - + 1 C 6.0000 -0.48964601 0.03431149 -0.00000000 + 2 N 7.0000 0.64643052 -0.27445643 -0.00000000 + 3 H 1.0000 -0.51497062 1.12572309 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8374997338 + + Effective nuclear repulsion energy (a.u.) 23.7763674838 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.4362923714 -0.7842295988 0.0000000000 - + 2.0293881732 -1.1226768698 -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 1.18197 - 2 Stretch 1 3 1.10868 - 3 Bend 2 1 3 96.30474 - + 1 Stretch 1 2 1.17729 + 2 Stretch 1 3 1.09171 + 3 Bend 2 1 3 106.53405 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 4 -92.57139183 0.10000 0.49911 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 4 -92.58227270 0.31011 1.06354 0.01869 0.03184 -1.09D-02 + ----------- GS Step 5 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 10.8 - Time prior to 1st pass: 10.8 + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 - Total DFT energy = -92.576725187059 - One electron energy = -172.379227165650 - Coulomb energy = 67.692070623788 - Exchange-Corr. energy = -11.695023032880 - Nuclear repulsion energy = 23.805454387684 + Total DFT energy = -92.598569549219 + One electron energy = -172.045002904087 + Coulomb energy = 67.549936700150 + Exchange-Corr. energy = -11.696854580913 + Nuclear repulsion energy = 23.593351235631 - Numeric. integr. density = 14.000000015633 + Numeric. integr. density = 14.000000046486 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -2425,15 +2462,15 @@ step magnitude : 0.989E-03 atom coordinates gradient x y z x y z - 1 C -0.968358 0.029687 -0.000000 -0.025024 -0.018531 0.000000 - 2 N 1.208657 -0.462469 0.000000 -0.005430 0.030559 -0.000000 - 3 H -0.917173 2.106282 -0.000000 0.030454 -0.012028 0.000000 - - - + 1 C -0.799274 0.171866 -0.000000 -0.045327 -0.013505 -0.000000 + 2 N 1.262710 -0.689000 -0.000000 0.017242 0.019334 -0.000000 + 3 H -1.140310 2.190634 0.000000 0.028085 -0.005829 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -2448,7 +2485,7 @@ step magnitude : 0.989E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -2457,34 +2494,34 @@ step magnitude : 0.989E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.57672519 0.0D+00 0.00416 0.00201 0.00000 0.00000 11.4 +@ 0 -92.59856955 0.0D+00 0.02460 0.01200 0.00000 0.00000 10.0 ok ok -lambda for step: 1.08 -step magnitude : 0.206E-02 - +lambda for step: 0.340 +step magnitude : 0.129E-01 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 11.4 - Time prior to 1st pass: 11.4 + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 - Total DFT energy = -92.576730444317 - One electron energy = -172.426829887038 - Coulomb energy = 67.716792140588 - Exchange-Corr. energy = -11.696422477448 - Nuclear repulsion energy = 23.829729779580 + Total DFT energy = -92.598843442101 + One electron energy = -172.327955306270 + Coulomb energy = 67.696595365883 + Exchange-Corr. energy = -11.706009757376 + Nuclear repulsion energy = 23.738526255662 - Numeric. integr. density = 14.000000012335 + Numeric. integr. density = 14.000000050467 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -2493,10 +2530,10 @@ step magnitude : 0.206E-02 atom coordinates gradient x y z x y z - 1 C -0.966968 0.029206 -0.000000 -0.021944 -0.019602 0.000000 - 2 N 1.207257 -0.462146 0.000000 -0.008566 0.031354 -0.000000 - 3 H -0.917162 2.106440 -0.000000 0.030510 -0.011751 0.000000 - + 1 C -0.791490 0.173307 -0.000000 -0.030159 -0.019151 -0.000000 + 2 N 1.254340 -0.685714 -0.000000 0.001438 0.026414 -0.000000 + 3 H -1.139724 2.185907 0.000000 0.028721 -0.007263 -0.000000 + -------- Step 1 @@ -2504,34 +2541,34 @@ step magnitude : 0.206E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.57673044 -5.3D-06 0.00065 0.00037 0.00069 0.00140 12.1 - ok ok +@ 1 -92.59884344 -2.7D-04 0.00573 0.00281 0.00430 0.00837 10.5 + + +lambda for step: 0.353 +step magnitude : 0.511E-02 -lambda for step: 1.09 -step magnitude : 0.531E-03 - NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 12.1 - Time prior to 1st pass: 12.1 + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 - Total DFT energy = -92.576730686339 - One electron energy = -172.423699096603 - Coulomb energy = 67.715110352024 - Exchange-Corr. energy = -11.696380711586 - Nuclear repulsion energy = 23.828238769826 + Total DFT energy = -92.598861853548 + One electron energy = -172.421413188807 + Coulomb energy = 67.744873937427 + Exchange-Corr. energy = -11.709248513761 + Nuclear repulsion energy = 23.786925911593 - Numeric. integr. density = 14.000000013011 + Numeric. integr. density = 14.000000046269 - Total iterative time = 0.2s + Total iterative time = 0.3s @@ -2540,29 +2577,70 @@ step magnitude : 0.531E-03 atom coordinates gradient x y z x y z - 1 C -0.967101 0.029569 -0.000000 -0.022310 -0.019275 0.000000 - 2 N 1.207355 -0.462162 0.000000 -0.008213 0.031281 -0.000000 - 3 H -0.917127 2.106093 -0.000000 0.030522 -0.012006 -0.000000 - + 1 C -0.789179 0.174873 -0.000000 -0.025748 -0.019931 -0.000000 + 2 N 1.251468 -0.684439 -0.000000 -0.003391 0.028615 -0.000000 + 3 H -1.139162 2.183065 0.000000 0.029139 -0.008683 -0.000000 + -------- Step 2 -------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime - Convergence reached over gradient and energy - Energy change = 2.420222386945170E-007 - Energy precision = 4.999999873689376E-006 ---- ---------------- -------- -------- -------- -------- -------- -------- - Convergence reached over gradient and energy - Energy change = 2.420222386945170E-007 - Energy precision = 4.999999873689376E-006 -@ 2 -92.57673069 -2.4D-07 0.00009 0.00004 0.00018 0.00036 12.5 +@ 2 -92.59886185 -1.8D-05 0.00016 0.00008 0.00170 0.00287 10.9 + ok ok + +lambda for step: 0.354 +step magnitude : 0.210E-03 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 + + + Total DFT energy = -92.598861874248 + One electron energy = -172.418781895293 + Coulomb energy = 67.743396683889 + Exchange-Corr. energy = -11.709125307778 + Nuclear repulsion energy = 23.785648644934 + + Numeric. integr. density = 14.000000046669 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.789231 0.174766 -0.000000 -0.025820 -0.019973 -0.000000 + 2 N 1.251549 -0.684477 -0.000000 -0.003295 0.028569 -0.000000 + 3 H -1.139191 2.183211 0.000000 0.029114 -0.008595 -0.000000 + + + -------- + Step 3 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -92.59886187 -2.1D-08 0.00005 0.00003 0.00007 0.00015 11.2 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.420222386945170E-007 - Energy precision = 4.999999873689376E-006 + Energy change = 2.0699104652521783E-008 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -2571,83 +2649,87 @@ step magnitude : 0.531E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.57673069 -2.4D-07 0.00009 0.00004 0.00018 0.00036 12.5 +@ 3 -92.59886187 -2.1D-08 0.00005 0.00003 0.00007 0.00015 11.2 ok ok ok ok - - + Convergence reached over gradient and energy + Energy change = 2.0699104652521783E-008 + Energy precision = 5.0000000000000004E-006 + + Geometry "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 -0.51176792 0.01564727 -0.00000000 - 2 N 7.0000 0.63890471 -0.24456550 0.00000000 - 3 H 1.0000 -0.48532289 1.11449639 -0.00000000 - + 1 C 6.0000 -0.41764301 0.09248228 -0.00000000 + 2 N 7.0000 0.66229110 -0.36220961 -0.00000000 + 3 H 1.0000 -0.60283419 1.15530549 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8282387698 + + Effective nuclear repulsion energy (a.u.) 23.5933512356 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.7317497442 -0.9516254276 0.0000000000 - + 2.9030180310 -1.6011699903 -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 1.17973 - 2 Stretch 1 3 1.09917 - 3 Bend 2 1 3 101.36390 - + 1 Stretch 1 2 1.17175 + 2 Stretch 1 3 1.07884 + 3 Bend 2 1 3 122.71712 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 5 -92.57673069 0.09999 0.59910 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 5 -92.59886187 0.45360 1.51714 0.01768 0.02911 -1.66D-02 + ----------- GS Step 6 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 + Time after variat. SCF: 11.2 + Time prior to 1st pass: 11.2 - Total DFT energy = -92.582276997961 - One electron energy = -172.401334978147 - Coulomb energy = 67.713489809056 - Exchange-Corr. energy = -11.699305973012 - Nuclear repulsion energy = 23.804874144142 + Total DFT energy = -92.612935668878 + One electron energy = -172.002949139144 + Coulomb energy = 67.539637049037 + Exchange-Corr. energy = -11.700691596566 + Nuclear repulsion energy = 23.551068017795 - Numeric. integr. density = 13.999999923718 + Numeric. integr. density = 13.999999966963 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -2656,15 +2738,15 @@ step magnitude : 0.531E-03 atom coordinates gradient x y z x y z - 1 C -0.926308 0.064814 -0.000000 -0.025554 -0.019578 -0.000000 - 2 N 1.222372 -0.519359 0.000000 -0.005610 0.031198 0.000000 - 3 H -0.972938 2.128045 -0.000000 0.031164 -0.011619 0.000000 - - - + 1 C -0.643214 0.287718 -0.000000 -0.036759 -0.013669 -0.000000 + 2 N 1.270186 -0.846033 -0.000000 0.017369 0.010502 -0.000000 + 3 H -1.303845 2.231815 0.000000 0.019390 0.003167 -0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -2679,7 +2761,7 @@ step magnitude : 0.531E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -2688,32 +2770,32 @@ step magnitude : 0.531E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.58227700 0.0D+00 0.00279 0.00135 0.00000 0.00000 13.1 +@ 0 -92.61293567 0.0D+00 0.01971 0.01006 0.00000 0.00000 11.7 ok ok -lambda for step: 1.11 -step magnitude : 0.137E-02 - +lambda for step: 0.266 +step magnitude : 0.192E-01 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 13.1 - Time prior to 1st pass: 13.1 + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 - Total DFT energy = -92.582279565289 - One electron energy = -172.433911657076 - Coulomb energy = 67.730340624844 - Exchange-Corr. energy = -11.700319820363 - Nuclear repulsion energy = 23.821611287306 + Total DFT energy = -92.613226147987 + One electron energy = -172.320242407398 + Coulomb energy = 67.703473459769 + Exchange-Corr. energy = -11.711810629412 + Nuclear repulsion energy = 23.715353429054 - Numeric. integr. density = 13.999999925764 + Numeric. integr. density = 13.999999947065 Total iterative time = 0.3s @@ -2724,114 +2806,206 @@ step magnitude : 0.137E-02 atom coordinates gradient x y z x y z - 1 C -0.925405 0.064823 -0.000000 -0.023617 -0.020128 -0.000000 - 2 N 1.221431 -0.519073 0.000000 -0.007603 0.031809 -0.000000 - 3 H -0.972900 2.127750 -0.000000 0.031219 -0.011680 0.000000 - + 1 C -0.635541 0.293365 -0.000000 -0.023539 -0.018148 -0.000000 + 2 N 1.259513 -0.840516 -0.000000 0.002191 0.019815 -0.000000 + 3 H -1.300845 2.220651 0.000000 0.021347 -0.001667 -0.000000 + -------- Step 1 -------- + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -92.61322615 -2.9D-04 0.00197 0.00110 0.00640 0.01116 12.2 + + +lambda for step: 0.278 +step magnitude : 0.362E-02 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 + + + Total DFT energy = -92.613231536426 + One electron energy = -172.357394874361 + Coulomb energy = 67.722531444885 + Exchange-Corr. energy = -11.713315158898 + Nuclear repulsion energy = 23.734947051947 + + Numeric. integr. density = 13.999999941210 + + Total iterative time = 0.2s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.634905 0.295032 -0.000000 -0.022770 -0.017519 -0.000000 + 2 N 1.258038 -0.839666 -0.000000 0.000862 0.020642 -0.000000 + 3 H -1.300007 2.218133 0.000000 0.021907 -0.003123 -0.000000 + + + -------- + Step 2 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -92.61323154 -5.4D-06 0.00023 0.00011 0.00121 0.00252 12.6 + ok ok + +lambda for step: 0.278 +step magnitude : 0.256E-03 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 + + + Total DFT energy = -92.613231560514 + One electron energy = -172.358270373857 + Coulomb energy = 67.723108275570 + Exchange-Corr. energy = -11.713327016234 + Nuclear repulsion energy = 23.735257554006 + + Numeric. integr. density = 13.999999941724 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.634861 0.294864 -0.000000 -0.022607 -0.017719 -0.000000 + 2 N 1.258054 -0.839674 -0.000000 0.000750 0.020711 -0.000000 + 3 H -1.300067 2.218310 0.000000 0.021857 -0.002991 -0.000000 + + + -------- + Step 3 + -------- + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- Convergence reached over gradient and energy - Energy change = 2.567328252212064E-006 - Energy precision = 4.999999873689376E-006 -@ 1 -92.58227957 -2.6D-06 0.00036 0.00020 0.00046 0.00094 13.5 + Energy change = 2.4088009809020150E-008 + Energy precision = 5.0000000000000004E-006 +@ 3 -92.61323156 -2.4D-08 0.00003 0.00002 0.00009 0.00018 12.9 ok ok ok ok Convergence reached over gradient and energy - Convergence reached over gradient and energy - Energy change = 2.567328252212064E-006 - Energy precision = 4.999999873689376E-006 + Energy change = 2.4088009809020150E-008 + Energy precision = 5.0000000000000004E-006 - Energy change = 2.567328252212064E-006 ---------------------- Optimization converged ---------------------- - Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.58227957 -2.6D-06 0.00036 0.00020 0.00046 0.00094 13.5 +@ 3 -92.61323156 -2.4D-08 0.00003 0.00002 0.00009 0.00018 12.9 ok ok ok ok - - + + Geometry "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 -0.48970308 0.03430282 -0.00000000 - 2 N 7.0000 0.64635345 -0.27468180 0.00000000 - 3 H 1.0000 -0.51483647 1.12595714 -0.00000000 - + 1 C 6.0000 -0.33595387 0.15603518 -0.00000000 + 2 N 7.0000 0.66573366 -0.44433629 -0.00000000 + 3 H 1.0000 -0.68796589 1.17387927 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8216112873 + + Effective nuclear repulsion energy (a.u.) 23.5510680178 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.0246886519 -1.1168253315 -0.0000000000 - + 3.7281685106 -1.9641097274 -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 1.17733 - 2 Stretch 1 3 1.09194 - 3 Bend 2 1 3 106.53416 - + 1 Stretch 1 2 1.16783 + 2 Stretch 1 3 1.07700 + 3 Bend 2 1 3 140.01426 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 6 -92.58227957 0.10000 0.69909 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 6 -92.61323156 0.44874 1.96589 0.01391 0.02261 -1.44D-02 + ----------- GS Step 7 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 13.5 - Time prior to 1st pass: 13.5 + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 - Total DFT energy = -92.587893778625 - One electron energy = -172.385924760993 - Coulomb energy = 67.713885231293 - Exchange-Corr. energy = -11.702224092117 - Nuclear repulsion energy = 23.786369843192 + Total DFT energy = -92.622684524586 + One electron energy = -171.750695025915 + Coulomb energy = 67.412918211082 + Exchange-Corr. energy = -11.695177432708 + Nuclear repulsion energy = 23.410269722954 - Numeric. integr. density = 14.000000118294 + Numeric. integr. density = 14.000000002154 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -2840,15 +3014,15 @@ step magnitude : 0.137E-02 atom coordinates gradient x y z x y z - 1 C -0.883283 0.100723 -0.000000 -0.027683 -0.019469 0.000000 - 2 N 1.234991 -0.575806 0.000000 -0.003400 0.030387 -0.000000 - 3 H -1.028582 2.148583 -0.000000 0.031083 -0.010917 0.000000 - - - + 1 C -0.472329 0.422254 -0.000000 -0.032042 -0.001037 0.000000 + 2 N 1.252667 -0.988567 -0.000000 0.024831 -0.007714 0.000000 + 3 H -1.457212 2.239814 0.000000 0.007211 0.008751 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -2863,7 +3037,7 @@ step magnitude : 0.137E-02 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -2872,34 +3046,128 @@ step magnitude : 0.137E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.58789378 0.0D+00 0.00418 0.00203 0.00000 0.00000 14.3 +@ 0 -92.62268452 0.0D+00 0.02452 0.01301 0.00000 0.00000 13.4 ok ok -lambda for step: 1.12 -step magnitude : 0.631E-03 - +lambda for step: 0.139 +step magnitude : 0.263E-01 + NWChem DFT Module ----------------- - - + + mep test - - - + + + + Caching 1-el integrals + Time after variat. SCF: 13.4 + Time prior to 1st pass: 13.4 + + + Total DFT energy = -92.623194521218 + One electron energy = -172.161588248813 + Coulomb energy = 67.625323896483 + Exchange-Corr. energy = -11.709519984821 + Nuclear repulsion energy = 23.622589815934 + + Numeric. integr. density = 13.999999976267 + + Total iterative time = 0.3s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.464105 0.427818 -0.000000 -0.017141 -0.010320 0.000000 + 2 N 1.238025 -0.978662 -0.000000 0.006911 0.007006 0.000000 + 3 H -1.450794 2.224344 0.000000 0.010229 0.003313 0.000000 + + + -------- + Step 1 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -92.62319452 -5.1D-04 0.00416 0.00223 0.00877 0.01547 13.9 + + +lambda for step: 0.161 +step magnitude : 0.688E-02 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 13.9 + Time prior to 1st pass: 13.9 + + + Total DFT energy = -92.623213439156 + One electron energy = -172.252303100614 + Coulomb energy = 67.672042013204 + Exchange-Corr. energy = -11.712854633908 + Nuclear repulsion energy = 23.669902282162 + + Numeric. integr. density = 13.999999970566 + + Total iterative time = 0.3s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.462930 0.429583 -0.000000 -0.014544 -0.011471 0.000000 + 2 N 1.234615 -0.976033 -0.000000 0.003217 0.010086 0.000000 + 3 H -1.448559 2.219950 0.000000 0.011327 0.001385 0.000000 + + + -------- + Step 2 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -92.62321344 -1.9D-05 0.00013 0.00007 0.00229 0.00439 14.3 + ok ok + +lambda for step: 0.161 +step magnitude : 0.218E-03 + + NWChem DFT Module + ----------------- + + + mep test + + + Caching 1-el integrals Time after variat. SCF: 14.3 Time prior to 1st pass: 14.3 - Total DFT energy = -92.587896930535 - One electron energy = -172.400507905554 - Coulomb energy = 67.721323291091 - Exchange-Corr. energy = -11.702667054624 - Nuclear repulsion energy = 23.793954738551 + Total DFT energy = -92.623213457028 + One electron energy = -172.249305747406 + Coulomb energy = 67.670344739120 + Exchange-Corr. energy = -11.712719947527 + Nuclear repulsion energy = 23.668467498786 - Numeric. integr. density = 14.000000118652 + Numeric. integr. density = 13.999999970752 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -2908,76 +3176,23 @@ step magnitude : 0.631E-03 atom coordinates gradient x y z x y z - 1 C -0.882875 0.100750 -0.000000 -0.026825 -0.019739 -0.000000 - 2 N 1.234564 -0.575663 0.000000 -0.004284 0.030699 0.000000 - 3 H -1.028562 2.148413 -0.000000 0.031109 -0.010960 0.000000 - + 1 C -0.462960 0.429525 -0.000000 -0.014614 -0.011445 0.000000 + 2 N 1.234720 -0.976116 -0.000000 0.003324 0.009997 0.000000 + 3 H -1.448633 2.220091 0.000000 0.011290 0.001448 0.000000 + -------- - Step 1 + Step 3 -------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.58789693 -3.2D-06 0.00284 0.00137 0.00021 0.00043 14.7 - ok ok - -lambda for step: 1.12 -step magnitude : 0.133E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 14.7 - Time prior to 1st pass: 14.7 - - - Total DFT energy = -92.587899596478 - One electron energy = -172.431600879918 - Coulomb energy = 67.737523269886 - Exchange-Corr. energy = -11.703671116326 - Nuclear repulsion energy = 23.809849129880 - - Numeric. integr. density = 14.000000116704 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.882040 0.100834 -0.000000 -0.025044 -0.020273 0.000000 - 2 N 1.233666 -0.575350 0.000000 -0.006126 0.031351 -0.000000 - 3 H -1.028500 2.148015 -0.000000 0.031169 -0.011078 -0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - Convergence reached over gradient and energy - Energy change = 2.665942133717181E-006 - Energy precision = 4.999999873689376E-006 - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.58789960 -2.7D-06 0.00002 0.00001 0.00044 0.00090 15.2 - Convergence reached over gradient and energy - Energy change = 2.665942133717181E-006 +@ 3 -92.62321346 -1.8D-08 0.00000 0.00000 0.00007 0.00014 14.6 ok ok ok ok - Energy precision = 4.999999873689376E-006 Convergence reached over gradient and energy - Energy change = 2.665942133717181E-006 - Energy precision = 4.999999873689376E-006 + Energy change = 1.7871201407615445E-008 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -2986,81 +3201,85 @@ step magnitude : 0.133E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.58789960 -2.7D-06 0.00002 0.00001 0.00044 0.00090 15.2 +@ 3 -92.62321346 -1.8D-08 0.00000 0.00000 0.00007 0.00014 14.6 ok ok ok ok - - + Convergence reached over gradient and energy + Energy change = 1.7871201407615445E-008 + Energy precision = 5.0000000000000004E-006 + + Geometry "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 -0.46675532 0.05335928 -0.00000000 - 2 N 7.0000 0.65282819 -0.30446193 0.00000000 - 3 H 1.0000 -0.54425898 1.13668080 -0.00000000 - + 1 C 6.0000 -0.24498808 0.22729503 -0.00000000 + 2 N 7.0000 0.65338574 -0.51653861 -0.00000000 + 3 H 1.0000 -0.76658377 1.17482173 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.8098491299 + + Effective nuclear repulsion energy (a.u.) 23.4102697230 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.3149265232 -1.2744255307 -0.0000000000 - + 4.4774836019 -2.1466358054 -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 1.17537 - 2 Stretch 1 3 1.08609 - 3 Bend 2 1 3 111.81611 - + 1 Stretch 1 2 1.16635 + 2 Stretch 1 3 1.08160 + 3 Bend 2 1 3 158.45596 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 7 -92.58789960 0.09999 0.79908 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 7 -92.62321346 0.43830 2.40419 0.00806 0.01461 -9.98D-03 + ----------- GS Step 8 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 15.2 - Time prior to 1st pass: 15.2 + Time after variat. SCF: 14.6 + Time prior to 1st pass: 14.6 - Total DFT energy = -92.593466799327 - One electron energy = -172.394902735773 - Coulomb energy = 67.725583636295 - Exchange-Corr. energy = -11.705534753524 - Nuclear repulsion energy = 23.781387053675 + Total DFT energy = -92.626611341784 + One electron energy = -171.608418405397 + Coulomb energy = 67.341044165409 + Exchange-Corr. energy = -11.690276827324 + Nuclear repulsion energy = 23.331039725528 - Numeric. integr. density = 13.999999820920 + Numeric. integr. density = 13.999999990871 Total iterative time = 0.3s @@ -3071,15 +3290,15 @@ step magnitude : 0.133E-02 atom coordinates gradient x y z x y z - 1 C -0.837438 0.136939 -0.000000 -0.027309 -0.020045 0.000000 - 2 N 1.244576 -0.631184 0.000000 -0.003006 0.029552 0.000000 - 3 H -1.084011 2.167744 -0.000000 0.030315 -0.009507 0.000000 - - - + 1 C -0.281714 0.571471 -0.000000 -0.013103 0.010225 -0.000000 + 2 N 1.193500 -1.100102 -0.000000 0.020217 -0.021119 0.000000 + 3 H -1.588659 2.202131 0.000000 -0.007114 0.010894 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -3094,7 +3313,7 @@ step magnitude : 0.133E-02 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -3103,126 +3322,32 @@ step magnitude : 0.133E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.59346680 0.0D+00 0.00299 0.00149 0.00000 0.00000 15.7 +@ 0 -92.62661134 0.0D+00 0.02098 0.01188 0.00000 0.00000 15.1 ok ok -lambda for step: 1.10 -step magnitude : 0.863E-03 - +lambda for step: -0.128E-01 +step magnitude : 0.356E-01 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 15.8 - Time prior to 1st pass: 15.8 + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 - Total DFT energy = -92.593467516464 - One electron energy = -172.397290324998 - Coulomb energy = 67.726582691461 - Exchange-Corr. energy = -11.705684243027 - Nuclear repulsion energy = 23.782924360100 + Total DFT energy = -92.627228190009 + One electron energy = -172.062994643897 + Coulomb energy = 67.575228645453 + Exchange-Corr. energy = -11.706778786307 + Nuclear repulsion energy = 23.567316594742 - Numeric. integr. density = 13.999999819572 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.837424 0.137510 -0.000000 -0.027486 -0.019568 -0.000000 - 2 N 1.244467 -0.631126 0.000000 -0.002910 0.029528 -0.000000 - 3 H -1.083917 2.167116 -0.000000 0.030396 -0.009960 0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.59346752 -7.2D-07 0.00297 0.00148 0.00029 0.00063 16.2 - ok ok - -lambda for step: 1.10 -step magnitude : 0.162E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 16.2 - Time prior to 1st pass: 16.2 - - - Total DFT energy = -92.593468156910 - One electron energy = -172.401645251372 - Coulomb energy = 67.729189819553 - Exchange-Corr. energy = -11.705874347470 - Nuclear repulsion energy = 23.784861622378 - - Numeric. integr. density = 13.999999819716 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.837319 0.137507 -0.000000 -0.027268 -0.019646 -0.000000 - 2 N 1.244362 -0.631079 0.000000 -0.003131 0.029616 -0.000000 - 3 H -1.083917 2.167072 -0.000000 0.030399 -0.009970 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.59346816 -6.4D-07 0.00263 0.00131 0.00005 0.00011 16.7 - ok ok - -lambda for step: 1.10 -step magnitude : 0.120E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 16.7 - Time prior to 1st pass: 16.7 - - - Total DFT energy = -92.593470439518 - One electron energy = -172.429874722581 - Coulomb energy = 67.743632201500 - Exchange-Corr. energy = -11.706707198637 - Nuclear repulsion energy = 23.799479280201 - - Numeric. integr. density = 13.999999819834 + Numeric. integr. density = 14.000000017682 Total iterative time = 0.3s @@ -3233,10 +3358,107 @@ step magnitude : 0.120E-02 atom coordinates gradient x y z x y z - 1 C -0.836534 0.137365 -0.000000 -0.025508 -0.020426 -0.000000 - 2 N 1.243541 -0.630763 0.000000 -0.004922 0.030330 0.000000 - 3 H -1.083881 2.166898 -0.000000 0.030430 -0.009904 0.000000 - + 1 C -0.278239 0.577677 -0.000000 -0.003235 0.000375 -0.000000 + 2 N 1.176118 -1.084423 -0.000000 0.004358 -0.003464 0.000000 + 3 H -1.574752 2.180246 0.000000 -0.001123 0.003089 0.000000 + + + -------- + Step 1 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -92.62722819 -6.2D-04 0.00411 0.00231 0.01188 0.02189 15.6 + + +lambda for step: 0.165E-01 +step magnitude : 0.101E-01 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 15.6 + Time prior to 1st pass: 15.6 + + + Total DFT energy = -92.627255614378 + One electron energy = -172.178192338122 + Coulomb energy = 67.634421728008 + Exchange-Corr. energy = -11.711132225419 + Nuclear repulsion energy = 23.627647221155 + + Numeric. integr. density = 13.999999972462 + + Total iterative time = 0.3s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.278670 0.579182 -0.000000 -0.001561 -0.001307 -0.000000 + 2 N 1.171849 -1.079815 -0.000000 0.000566 0.000853 -0.000000 + 3 H -1.570052 2.174133 0.000000 0.000996 0.000454 -0.000000 + + + -------- + Step 2 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -92.62725561 -2.7D-05 0.00016 0.00010 0.00336 0.00611 16.0 + ok ok + +lambda for step: 0.167E-01 +step magnitude : 0.543E-03 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 16.0 + Time prior to 1st pass: 16.0 + + + Total DFT energy = -92.627255701761 + One electron energy = -172.173027379932 + Coulomb energy = 67.631561842003 + Exchange-Corr. energy = -11.710889177621 + Nuclear repulsion energy = 23.625099013789 + + Numeric. integr. density = 14.000000027251 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.278601 0.579068 -0.000000 -0.001564 -0.001316 0.000000 + 2 N 1.172049 -1.080039 -0.000000 0.000698 0.000702 -0.000000 + 3 H -1.570322 2.174471 0.000000 0.000866 0.000615 -0.000000 + + Convergence reached over gradient and energy + Energy change = 8.7383227764803451E-008 + Energy precision = 5.0000000000000004E-006 -------- Step 3 @@ -3244,15 +3466,12 @@ step magnitude : 0.120E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- - Convergence reached over gradient and energy - Energy change = 2.282607354686661E-006 - Energy precision = 4.999999873689376E-006 -@ 3 -92.59347044 -2.3D-06 0.00006 0.00004 0.00040 0.00082 17.2 +@ 3 -92.62725570 -8.7D-08 0.00001 0.00000 0.00018 0.00034 16.3 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.282607354686661E-006 - Energy precision = 4.999999873689376E-006 + Energy change = 8.7383227764803451E-008 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -3261,84 +3480,82 @@ step magnitude : 0.120E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.59347044 -2.3D-06 0.00006 0.00004 0.00040 0.00082 17.2 +@ 3 -92.62725570 -8.7D-08 0.00001 0.00000 0.00018 0.00034 16.3 ok ok ok ok - - + + Geometry "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 -0.44267474 0.07269046 -0.00000000 - 2 N 7.0000 0.65805365 -0.33378567 0.00000000 - 3 H 1.0000 -0.57356502 1.14667336 -0.00000000 - + 1 C 6.0000 -0.14742911 0.30642982 -0.00000000 + 2 N 7.0000 0.62022159 -0.57153209 -0.00000000 + 3 H 1.0000 -0.83097859 1.15068043 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.7994792802 + + Effective nuclear repulsion energy (a.u.) 23.3310397255 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.6017031315 -1.4242553953 -0.0000000000 - + 5.0755550288 -2.0697583119 -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 1.17338 - 2 Stretch 1 3 1.08193 - 3 Bend 2 1 3 117.21672 - - Convergence reached over gradient and energy - Energy change = 2.282607354686661E-006 - Energy precision = 4.999999873689376E-006 + 1 Stretch 1 2 1.16624 + 2 Stretch 1 3 1.08628 + 3 Bend 2 1 3 177.83044 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 8 -92.59347044 0.09999 0.89907 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 8 -92.62725570 0.42600 2.83019 0.00084 0.00156 -4.04D-03 + ----------- GS Step 9 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 17.2 - Time prior to 1st pass: 17.2 + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 - Total DFT energy = -92.598878835065 - One electron energy = -172.375140165993 - Coulomb energy = 67.720809295887 - Exchange-Corr. energy = -11.707625281438 - Nuclear repulsion energy = 23.763077316478 + Total DFT energy = -92.626715744642 + One electron energy = -171.984602487705 + Coulomb energy = 67.534949927326 + Exchange-Corr. energy = -11.704105203351 + Nuclear repulsion energy = 23.527042019088 - Numeric. integr. density = 14.000000049584 + Numeric. integr. density = 14.000000021162 Total iterative time = 0.3s @@ -3349,15 +3566,15 @@ step magnitude : 0.120E-02 atom coordinates gradient x y z x y z - 1 C -0.790241 0.174435 -0.000000 -0.027906 -0.019560 0.000000 - 2 N 1.252474 -0.685809 0.000000 -0.001012 0.027527 -0.000000 - 3 H -1.139106 2.184873 -0.000000 0.028918 -0.007967 0.000000 - - - + 1 C -0.185038 0.657829 0.000000 0.001690 0.010475 -0.000000 + 2 N 1.130294 -1.122016 -0.000000 0.003412 -0.010418 0.000000 + 3 H -1.622130 2.137687 0.000000 -0.005102 -0.000057 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -3372,7 +3589,7 @@ step magnitude : 0.120E-02 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -3381,126 +3598,32 @@ step magnitude : 0.120E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.59887884 0.0D+00 0.00371 0.00184 0.00000 0.00000 17.7 +@ 0 -92.62671574 0.0D+00 0.00754 0.00412 0.00000 0.00000 16.8 ok ok -lambda for step: 36.0 -step magnitude : 0.696E-01 - +lambda for step: -0.334E-01 +step magnitude : 0.150 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 17.7 - Time prior to 1st pass: 17.7 + Time after variat. SCF: 16.8 + Time prior to 1st pass: 16.8 - Total DFT energy = -92.593336998437 - One electron energy = -173.631748693345 - Coulomb energy = 68.372093397208 - Exchange-Corr. energy = -11.745325057094 - Nuclear repulsion energy = 24.411643354794 + Total DFT energy = -92.627255704855 + One electron energy = -172.172750089562 + Coulomb energy = 67.631254307827 + Exchange-Corr. energy = -11.710858929671 + Nuclear repulsion energy = 23.625099006551 - Numeric. integr. density = 13.999999998935 - - Total iterative time = 0.4s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.779905 0.148685 -0.000000 0.057277 -0.059949 0.000000 - 2 N 1.214527 -0.645193 0.000000 -0.087684 0.064896 -0.000000 - 3 H -1.111496 2.170008 -0.000000 0.030407 -0.004947 0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.59333700 5.5D-03 0.04216 0.02242 0.02320 0.04062 18.3 - - -lambda for step: 1.06 -step magnitude : 0.684E-01 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 18.3 - Time prior to 1st pass: 18.3 - - - Total DFT energy = -92.598884158632 - One electron energy = -172.415801638584 - Coulomb energy = 67.742016090879 - Exchange-Corr. energy = -11.709060316725 - Nuclear repulsion energy = 23.783961705798 - - Numeric. integr. density = 14.000000050331 - - Total iterative time = 0.4s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.789317 0.175209 -0.000000 -0.025996 -0.019911 0.000000 - 2 N 1.250986 -0.685560 0.000000 -0.003099 0.028484 -0.000000 - 3 H -1.138542 2.183851 -0.000000 0.029095 -0.008572 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.59888416 -5.5D-03 0.00057 0.00032 0.02279 0.04037 18.9 - - -lambda for step: 1.06 -step magnitude : 0.644E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 19.0 - Time prior to 1st pass: 19.0 - - - Total DFT energy = -92.598884413700 - One electron energy = -172.418058146268 - Coulomb energy = 67.743179675328 - Exchange-Corr. energy = -11.709086151623 - Nuclear repulsion energy = 23.785080208864 - - Numeric. integr. density = 14.000000048621 + Numeric. integr. density = 14.000000024728 Total iterative time = 0.3s @@ -3511,29 +3634,70 @@ step magnitude : 0.644E-03 atom coordinates gradient x y z x y z - 1 C -0.789153 0.174871 -0.000000 -0.025714 -0.020198 0.000000 - 2 N 1.251189 -0.685251 0.000000 -0.003347 0.028588 -0.000000 - 3 H -1.138910 2.183879 -0.000000 0.029061 -0.008390 0.000000 - + 1 C -0.278601 0.579068 0.000000 -0.001557 -0.001325 -0.000000 + 2 N 1.172049 -1.080039 -0.000000 0.000695 0.000705 -0.000000 + 3 H -1.570322 2.174471 0.000000 0.000862 0.000620 -0.000000 + - Convergence reached over gradient and energy - Energy change = 2.550678459556366E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 2.550678459556366E-007 - Energy precision = 4.999999873689376E-006 -------- - Step 3 + Step 1 -------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.59888441 -2.6D-07 0.00009 0.00004 0.00021 0.00037 19.4 +@ 1 -92.62725570 -5.4D-04 0.00001 0.00000 0.05000 0.09356 17.2 + ok ok + +lambda for step: -0.334E-01 +step magnitude : 0.137E-04 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 + + + Total DFT energy = -92.627255711940 + One electron energy = -172.173408693679 + Coulomb energy = 67.631997276370 + Exchange-Corr. energy = -11.710941111258 + Nuclear repulsion energy = 23.625096816628 + + Numeric. integr. density = 14.000000022632 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.278605 0.579074 0.000000 -0.001566 -0.001314 -0.000000 + 2 N 1.172046 -1.080036 -0.000000 0.000699 0.000700 0.000000 + 3 H -1.570315 2.174462 0.000000 0.000866 0.000614 -0.000000 + + + -------- + Step 2 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -92.62725571 -7.1D-09 0.00000 0.00000 0.00000 0.00001 17.5 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.550678459556366E-007 - Energy precision = 4.999999873689376E-006 + Energy change = 7.0850632027941174E-009 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -3542,83 +3706,78 @@ step magnitude : 0.644E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.59888441 -2.6D-07 0.00009 0.00004 0.00021 0.00037 19.4 + Convergence reached over gradient and energy +@ 2 -92.62725571 -7.1D-09 0.00000 0.00000 0.00000 0.00001 17.5 ok ok ok ok - - + + Geometry "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 -0.41760167 0.09253801 -0.00000000 - 2 N 7.0000 0.66210074 -0.36261916 0.00000000 - 3 H 1.0000 -0.60268518 1.15565931 -0.00000000 - + 1 C 6.0000 -0.14743148 0.30643298 0.00000000 + 2 N 7.0000 0.62022034 -0.57153071 -0.00000000 + 3 H 1.0000 -0.83097497 1.15067589 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.7850802089 + + Effective nuclear repulsion energy (a.u.) 23.5270420191 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.8844966603 -1.5636476734 -0.0000000000 - + Energy change = 7.0850632027941174E-009 + 5.1797042741 -1.7694513317 -0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value + Energy precision = 5.0000000000000004E-006 ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.17172 - 2 Stretch 1 3 1.07911 - 3 Bend 2 1 3 122.73414 - + 1 Stretch 1 2 1.16624 + 2 Stretch 1 3 1.08627 + 3 Bend 2 1 3 177.83047 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 9 -92.59888441 0.09998 0.99906 + Rejecting the optimized Point - - ----------- - GS Step 10 - ----------- - NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 19.5 - Time prior to 1st pass: 19.5 + Time after variat. SCF: 17.5 + Time prior to 1st pass: 17.5 - Total DFT energy = -92.604039904476 - One electron energy = -172.362143258799 - Coulomb energy = 67.718902954620 - Exchange-Corr. energy = -11.709613323684 - Nuclear repulsion energy = 23.748813723387 + Total DFT energy = -92.627223822101 + One electron energy = -172.115515588120 + Coulomb energy = 67.602244689815 + Exchange-Corr. energy = -11.708891534802 + Nuclear repulsion energy = 23.594938611006 - Numeric. integr. density = 14.000000063941 + Numeric. integr. density = 14.000000030672 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -3627,15 +3786,15 @@ step magnitude : 0.644E-03 atom coordinates gradient x y z x y z - 1 C -0.740667 0.212957 -0.000000 -0.027175 -0.019220 0.000000 - 2 N 1.257501 -0.739156 0.000000 0.000238 0.025293 0.000000 - 3 H -1.193707 2.199699 -0.000000 0.026938 -0.006073 0.000000 - - - + 1 C -0.231819 0.618449 0.000000 0.000639 0.003438 0.000000 + 2 N 1.151172 -1.101028 -0.000000 0.001042 -0.003300 -0.000000 + 3 H -1.596226 2.156079 0.000000 -0.001681 -0.000138 -0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -3650,7 +3809,7 @@ step magnitude : 0.644E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -3659,32 +3818,32 @@ step magnitude : 0.644E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.60403990 0.0D+00 0.00338 0.00171 0.00000 0.00000 20.0 +@ 0 -92.62722382 0.0D+00 0.00233 0.00130 0.00000 0.00000 18.0 ok ok -lambda for step: 0.998 -step magnitude : 0.115E-02 - +lambda for step: -0.669E-01 +step magnitude : 0.750E-01 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 20.0 - Time prior to 1st pass: 20.0 + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 - Total DFT energy = -92.604041986647 - One electron energy = -172.368475784747 - Coulomb energy = 67.722053366051 - Exchange-Corr. energy = -11.709933248473 - Nuclear repulsion energy = 23.752313680523 + Total DFT energy = -92.627255710707 + One electron energy = -172.173132489261 + Coulomb energy = 67.631683994792 + Exchange-Corr. energy = -11.710907212574 + Nuclear repulsion energy = 23.625099996335 - Numeric. integr. density = 14.000000062748 + Numeric. integr. density = 14.000000022633 Total iterative time = 0.3s @@ -3695,10 +3854,10 @@ step magnitude : 0.115E-02 atom coordinates gradient x y z x y z - 1 C -0.740574 0.213656 -0.000000 -0.027269 -0.018688 0.000000 - 2 N 1.257219 -0.739023 0.000000 0.000176 0.025332 -0.000000 - 3 H -1.193519 2.198866 -0.000000 0.027093 -0.006644 0.000000 - + 1 C -0.278605 0.579075 0.000000 -0.001565 -0.001315 -0.000000 + 2 N 1.172046 -1.080036 -0.000000 0.000699 0.000700 0.000000 + 3 H -1.570314 2.174462 0.000000 0.000867 0.000614 0.000000 + -------- Step 1 @@ -3706,112 +3865,9 @@ step magnitude : 0.115E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.60404199 -2.1D-06 0.00305 0.00154 0.00038 0.00083 20.5 - ok ok +@ 1 -92.62725571 -3.2D-05 0.00000 0.00000 0.02500 0.04679 18.5 + ok ok -lambda for step: 0.998 -step magnitude : 0.111E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 20.5 - Time prior to 1st pass: 20.5 - - - Total DFT energy = -92.604045020350 - One electron energy = -172.393015335863 - Coulomb energy = 67.734777362708 - Exchange-Corr. energy = -11.710724358542 - Nuclear repulsion energy = 23.764917311347 - - Numeric. integr. density = 14.000000061715 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.739943 0.213709 -0.000000 -0.025911 -0.019305 0.000000 - 2 N 1.256497 -0.738666 0.000000 -0.001233 0.026043 -0.000000 - 3 H -1.193428 2.198457 -0.000000 0.027144 -0.006738 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.60404502 -3.0D-06 0.00092 0.00049 0.00037 0.00072 21.0 - ok ok - -lambda for step: 1.00 -step magnitude : 0.428E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 21.0 - Time prior to 1st pass: 21.0 - - - Total DFT energy = -92.604045330435 - One electron energy = -172.402879430103 - Coulomb energy = 67.739819915179 - Exchange-Corr. energy = -11.711004126244 - Nuclear repulsion energy = 23.770018310733 - - Numeric. integr. density = 14.000000061542 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.739674 0.213592 -0.000000 -0.025263 -0.019701 0.000000 - 2 N 1.256217 -0.738534 0.000000 -0.001873 0.026365 0.000000 - 3 H -1.193417 2.198442 -0.000000 0.027136 -0.006664 -0.000000 - - - Convergence reached over gradient and energy - Energy change = 3.100854399917807E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 3.100854399917807E-007 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60404533 -3.1D-07 0.00000 0.00000 0.00014 0.00028 21.5 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 3.100854399917807E-007 - Energy precision = 4.999999873689376E-006 ---------------------- Optimization converged @@ -3820,81 +3876,73 @@ step magnitude : 0.428E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60404533 -3.1D-07 0.00000 0.00000 0.00014 0.00028 21.5 - ok ok ok ok +@ 1 -92.62725571 -3.2D-05 0.00000 0.00000 0.02500 0.04679 18.5 + ok ok + + - - Geometry "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 -0.39141844 0.11302793 -0.00000000 - 2 N 7.0000 0.66476126 -0.39081550 0.00000000 - 3 H 1.0000 -0.63152892 1.16336573 -0.00000000 - + 1 C 6.0000 -0.14743160 0.30643316 0.00000000 + 2 N 7.0000 0.62022009 -0.57153057 -0.00000000 + 3 H 1.0000 -0.83097460 1.15067558 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.7700183107 + + Effective nuclear repulsion energy (a.u.) 23.5949386110 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 3.1620581569 -1.6897461677 -0.0000000000 - + 5.0710603644 -1.8404217804 -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 1.17020 - 2 Stretch 1 3 1.07743 - 3 Bend 2 1 3 128.37989 - + 1 Stretch 1 2 1.16624 + 2 Stretch 1 3 1.08627 + 3 Bend 2 1 3 177.83047 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 10 -92.60404533 0.09998 1.09904 + Rejecting the optimized Point - - ----------- - GS Step 11 - ----------- - NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 21.6 - Time prior to 1st pass: 21.6 + Time after variat. SCF: 18.5 + Time prior to 1st pass: 18.5 - Total DFT energy = -92.608859498162 - One electron energy = -172.335968442701 - Coulomb energy = 67.708892508335 - Exchange-Corr. energy = -11.710795491114 - Nuclear repulsion energy = 23.729011927318 + Total DFT energy = -92.627295498380 + One electron energy = -172.153643647903 + Coulomb energy = 67.621829961954 + Exchange-Corr. energy = -11.710258962846 + Nuclear repulsion energy = 23.614777150416 - Numeric. integr. density = 13.999999921350 + Numeric. integr. density = 14.000000012732 Total iterative time = 0.3s @@ -3905,15 +3953,15 @@ step magnitude : 0.428E-03 atom coordinates gradient x y z x y z - 1 C -0.689205 0.252948 -0.000000 -0.026315 -0.018271 -0.000000 - 2 N 1.259959 -0.791203 0.000000 0.001875 0.022379 0.000000 - 3 H -1.247627 2.211756 -0.000000 0.024440 -0.004108 -0.000000 - - - + 1 C -0.255210 0.598759 0.000000 -0.000285 0.000787 -0.000000 + 2 N 1.161610 -1.090533 -0.000000 0.000587 -0.000915 0.000000 + 3 H -1.583274 2.165275 0.000000 -0.000302 0.000127 0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -3928,7 +3976,7 @@ step magnitude : 0.428E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -3937,126 +3985,32 @@ step magnitude : 0.428E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.60885950 0.0D+00 0.00360 0.00183 0.00000 0.00000 22.1 +@ 0 -92.62729550 0.0D+00 0.00080 0.00045 0.00000 0.00000 18.9 ok ok -lambda for step: 0.921 -step magnitude : 0.135E-02 - +lambda for step: -0.188E-01 +step magnitude : 0.119E-02 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 22.1 - Time prior to 1st pass: 22.1 + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 - Total DFT energy = -92.608863045698 - One electron energy = -172.347540157767 - Coulomb energy = 67.714759206478 - Exchange-Corr. energy = -11.711289075760 - Nuclear repulsion energy = 23.735206981351 + Total DFT energy = -92.627296075252 + One electron energy = -172.172351311113 + Coulomb energy = 67.631498410281 + Exchange-Corr. energy = -11.710911666264 + Nuclear repulsion energy = 23.624468491844 - Numeric. integr. density = 13.999999920925 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.688993 0.253670 -0.000000 -0.026166 -0.017866 0.000000 - 2 N 1.259488 -0.790967 0.000000 0.001529 0.022577 -0.000000 - 3 H -1.247369 2.210797 -0.000000 0.024637 -0.004710 0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.60886305 -3.5D-06 0.00282 0.00144 0.00045 0.00096 22.6 - ok ok - -lambda for step: 0.923 -step magnitude : 0.178E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 22.6 - Time prior to 1st pass: 22.6 - - - Total DFT energy = -92.608865894975 - One electron energy = -172.388642423159 - Coulomb energy = 67.736141193005 - Exchange-Corr. energy = -11.712579216054 - Nuclear repulsion energy = 23.756214551234 - - Numeric. integr. density = 13.999999919956 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.687947 0.253498 -0.000000 -0.023766 -0.019266 -0.000000 - 2 N 1.258310 -0.790323 0.000000 -0.000899 0.023938 0.000000 - 3 H -1.247237 2.210326 -0.000000 0.024665 -0.004672 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.60886589 -2.8D-06 0.00074 0.00041 0.00059 0.00118 23.0 - ok ok - -lambda for step: 0.925 -step magnitude : 0.357E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 23.1 - Time prior to 1st pass: 23.1 - - - Total DFT energy = -92.608866076362 - One electron energy = -172.381207340694 - Coulomb energy = 67.732418424069 - Exchange-Corr. energy = -11.712397919090 - Nuclear repulsion energy = 23.752320759352 - - Numeric. integr. density = 13.999999920074 + Numeric. integr. density = 14.000000012878 Total iterative time = 0.2s @@ -4067,29 +4021,23 @@ step magnitude : 0.357E-03 atom coordinates gradient x y z x y z - 1 C -0.688160 0.253668 -0.000000 -0.024301 -0.018864 -0.000000 - 2 N 1.258500 -0.790440 0.000000 -0.000391 0.023655 0.000000 - 3 H -1.247214 2.210272 -0.000000 0.024693 -0.004790 -0.000000 - + 1 C -0.255160 0.598726 0.000000 0.000256 0.000144 -0.000000 + 2 N 1.161046 -1.089877 -0.000000 -0.000129 -0.000063 0.000000 + 3 H -1.582759 2.164651 0.000000 -0.000127 -0.000081 0.000000 + - Convergence reached over gradient and energy - Energy change = 1.813875485368044E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 1.813875485368044E-007 - Energy precision = 4.999999873689376E-006 -------- - Step 3 + Step 1 -------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60886608 -1.8D-07 0.00001 0.00000 0.00012 0.00021 23.4 +@ 1 -92.62729608 -5.8D-07 0.00004 0.00002 0.00040 0.00066 19.3 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.813875485368044E-007 - Energy precision = 4.999999873689376E-006 + Energy change = 5.7687205412548792E-007 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged @@ -4098,83 +4046,87 @@ step magnitude : 0.357E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60886608 -1.8D-07 0.00001 0.00000 0.00012 0.00021 23.4 +@ 1 -92.62729608 -5.8D-07 0.00004 0.00002 0.00040 0.00066 19.3 ok ok ok ok - - + + + Convergence reached over gradient and energy + Energy change = 5.7687205412548792E-007 + Energy precision = 5.0000000000000004E-006 Geometry "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 -0.36415857 0.13423551 -0.00000000 - 2 N 7.0000 0.66596958 -0.41828300 0.00000000 - 3 H 1.0000 -0.65999712 1.16962565 -0.00000000 - + 1 C 6.0000 -0.13502501 0.31683223 0.00000000 + 2 N 7.0000 0.61439909 -0.57673790 -0.00000000 + 3 H 1.0000 -0.83756019 1.14548382 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.7523207594 + + Effective nuclear repulsion energy (a.u.) 23.6147771504 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 3.4333270658 -1.8007998809 -0.0000000000 - + 5.0167384095 -1.8759070048 -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 1.16895 - 2 Stretch 1 3 1.07683 - 3 Bend 2 1 3 134.15334 - + 1 Stretch 1 2 1.16623 + 2 Stretch 1 3 1.08638 + 3 Bend 2 1 3 179.69461 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 11 -92.60886608 0.09998 1.19902 + + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 9 -92.62729608 0.05772 2.88790 0.00012 0.00026 -4.04D-05 + ok ok ----------- - GS Step 12 + GS Step 10 ----------- - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 23.4 - Time prior to 1st pass: 23.4 + Time after variat. SCF: 19.3 + Time prior to 1st pass: 19.3 - Total DFT energy = -92.613259841418 - One electron energy = -172.305068002699 - Coulomb energy = 67.695325298100 - Exchange-Corr. energy = -11.711417834278 - Nuclear repulsion energy = 23.707900697460 + Total DFT energy = -92.627273282885 + One electron energy = -172.101167100717 + Coulomb energy = 67.594106787713 + Exchange-Corr. energy = -11.708955739102 + Nuclear repulsion energy = 23.588742769221 - Numeric. integr. density = 13.999999945756 + Numeric. integr. density = 14.000000022068 - Total iterative time = 0.6s + Total iterative time = 0.3s @@ -4183,15 +4135,15 @@ step magnitude : 0.357E-03 atom coordinates gradient x y z x y z - 1 C -0.635613 0.294458 -0.000000 -0.024757 -0.017007 0.000000 - 2 N 1.259347 -0.841587 0.000000 0.003285 0.019117 -0.000000 - 3 H -1.300608 2.220629 -0.000000 0.021472 -0.002109 0.000000 - - - + 1 C -0.268491 0.591219 -0.000000 -0.005352 0.004974 0.000000 + 2 N 1.167763 -1.086603 0.000000 0.004044 -0.004091 -0.000000 + 3 H -1.576146 2.168885 0.000000 0.001308 -0.000883 -0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -4206,7 +4158,7 @@ step magnitude : 0.357E-03 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -4215,32 +4167,32 @@ step magnitude : 0.357E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.61325984 0.0D+00 0.00364 0.00187 0.00000 0.00000 24.2 +@ 0 -92.62727328 0.0D+00 0.00610 0.00300 0.00000 0.00000 19.8 ok ok -lambda for step: 0.829 -step magnitude : 0.157E-02 - +lambda for step: -0.383E-01 +step magnitude : 0.188E-01 + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 24.3 - Time prior to 1st pass: 24.3 + Time after variat. SCF: 19.8 + Time prior to 1st pass: 19.8 - Total DFT energy = -92.613264497597 - One electron energy = -172.320479809886 - Coulomb energy = 67.703410032692 - Exchange-Corr. energy = -11.712078474358 - Nuclear repulsion energy = 23.715883753956 + Total DFT energy = -92.627296090209 + One electron energy = -172.172214526305 + Coulomb energy = 67.631341512462 + Exchange-Corr. energy = -11.710891568210 + Nuclear repulsion energy = 23.624468491845 - Numeric. integr. density = 13.999999943348 + Numeric. integr. density = 14.000000012875 Total iterative time = 0.3s @@ -4251,10 +4203,10 @@ step magnitude : 0.157E-02 atom coordinates gradient x y z x y z - 1 C -0.635344 0.295218 -0.000000 -0.024499 -0.016675 -0.000000 - 2 N 1.258732 -0.841251 0.000000 0.002781 0.019430 0.000000 - 3 H -1.300261 2.219533 -0.000000 0.021719 -0.002755 0.000000 - + 1 C -0.255160 0.598726 -0.000000 0.000255 0.000145 -0.000000 + 2 N 1.161046 -1.089877 0.000000 -0.000128 -0.000063 0.000000 + 3 H -1.582759 2.164651 0.000000 -0.000126 -0.000082 0.000000 + -------- Step 1 @@ -4262,112 +4214,9 @@ step magnitude : 0.157E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.61326450 -4.7D-06 0.00262 0.00135 0.00052 0.00110 24.7 - ok ok +@ 1 -92.62729609 -2.3D-05 0.00000 0.00000 0.00625 0.01333 20.2 + ok ok -lambda for step: 0.832 -step magnitude : 0.196E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 24.7 - Time prior to 1st pass: 24.7 - - - Total DFT energy = -92.613266744699 - One electron energy = -172.365774914971 - Coulomb energy = 67.726999209879 - Exchange-Corr. energy = -11.713491434716 - Nuclear repulsion energy = 23.739000395109 - - Numeric. integr. density = 13.999999943589 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.634223 0.294927 -0.000000 -0.021848 -0.018429 -0.000000 - 2 N 1.257451 -0.840476 0.000000 0.000130 0.021080 0.000000 - 3 H -1.300101 2.219049 -0.000000 0.021718 -0.002651 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.61326674 -2.2D-06 0.00120 0.00070 0.00065 0.00128 25.2 - ok ok - -lambda for step: 0.834 -step magnitude : 0.627E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 25.2 - Time prior to 1st pass: 25.2 - - - Total DFT energy = -92.613267382179 - One electron energy = -172.353126675650 - Coulomb energy = 67.720315383270 - Exchange-Corr. energy = -11.713137151679 - Nuclear repulsion energy = 23.732681061881 - - Numeric. integr. density = 13.999999942608 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.634572 0.295278 -0.000000 -0.022782 -0.017652 0.000000 - 2 N 1.257739 -0.840669 0.000000 0.000985 0.020548 -0.000000 - 3 H -1.300040 2.218892 -0.000000 0.021797 -0.002896 -0.000000 - - - Convergence reached over gradient and energy - Energy change = 6.374792604901813E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 6.374792604901813E-007 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61326738 -6.4D-07 0.00003 0.00002 0.00021 0.00035 25.7 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 6.374792604901813E-007 - Energy precision = 4.999999873689376E-006 ---------------------- Optimization converged @@ -4376,2055 +4225,73 @@ step magnitude : 0.627E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61326738 -6.4D-07 0.00003 0.00002 0.00021 0.00035 25.7 - ok ok ok ok +@ 1 -92.62729609 -2.3D-05 0.00000 0.00000 0.00625 0.01333 20.2 + ok ok + + - - Geometry "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 -0.33580116 0.15625416 -0.00000000 - 2 N 7.0000 0.66556690 -0.44486306 0.00000000 - 3 H 1.0000 -0.68795185 1.17418706 -0.00000000 - + 1 C 6.0000 -0.13502501 0.31683223 -0.00000000 + 2 N 7.0000 0.61439909 -0.57673790 0.00000000 + 3 H 1.0000 -0.83756019 1.14548382 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.7326810619 + + Effective nuclear repulsion energy (a.u.) 23.5887427692 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 3.6966999693 -1.8941279258 -0.0000000000 - + 4.9872487371 -1.8900257929 -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 1.16794 - 2 Stretch 1 3 1.07712 - 3 Bend 2 1 3 140.05913 - + 1 Stretch 1 2 1.16623 + 2 Stretch 1 3 1.08638 + 3 Bend 2 1 3 179.69461 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 12 -92.61326738 0.09997 1.29899 - - - ----------- - GS Step 13 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 25.7 - Time prior to 1st pass: 25.7 - - - Total DFT energy = -92.617168155768 - One electron energy = -172.270574834349 - Coulomb energy = 67.679401905034 - Exchange-Corr. energy = -11.711593225823 - Nuclear repulsion energy = 23.685597999370 - - Numeric. integr. density = 13.999999975761 - - Total iterative time = 0.4s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.579914 0.337628 -0.000000 -0.022516 -0.015376 0.000000 - 2 N 1.255376 -0.889967 0.000000 0.004414 0.015584 -0.000000 - 3 H -1.352335 2.225840 -0.000000 0.018102 -0.000208 0.000000 - - - - mep test - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - hessian update option (modupd) = 1 - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.61716816 0.0D+00 0.00356 0.00186 0.00000 0.00000 26.3 - ok ok - -lambda for step: 0.724 -step magnitude : 0.181E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 26.3 - Time prior to 1st pass: 26.3 - - - Total DFT energy = -92.617173704775 - One electron energy = -172.288388692862 - Coulomb energy = 67.688700624353 - Exchange-Corr. energy = -11.712344216034 - Nuclear repulsion energy = 23.694858579768 - - Numeric. integr. density = 13.999999973445 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.579636 0.338445 -0.000000 -0.022235 -0.015070 -0.000000 - 2 N 1.254634 -0.889525 0.000000 0.003825 0.015985 0.000000 - 3 H -1.351872 2.224580 -0.000000 0.018410 -0.000914 0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.61717370 -5.5D-06 0.00243 0.00127 0.00060 0.00126 26.8 - ok ok - -lambda for step: 0.727 -step magnitude : 0.206E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 26.8 - Time prior to 1st pass: 26.8 - - - Total DFT energy = -92.617175532711 - One electron energy = -172.335693991901 - Coulomb energy = 67.713347536431 - Exchange-Corr. energy = -11.713820856873 - Nuclear repulsion energy = 23.718991779633 - - Numeric. integr. density = 13.999999974062 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.578514 0.338092 -0.000000 -0.019515 -0.017052 -0.000000 - 2 N 1.253308 -0.888637 0.000000 0.001123 0.017848 0.000000 - 3 H -1.351668 2.224045 -0.000000 0.018392 -0.000795 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.61717553 -1.8D-06 0.00139 0.00083 0.00069 0.00133 27.2 - ok ok - -lambda for step: 0.728 -step magnitude : 0.773E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 27.3 - Time prior to 1st pass: 27.3 - - - Total DFT energy = -92.617176452491 - One electron energy = -172.320655768505 - Coulomb energy = 67.705391014525 - Exchange-Corr. energy = -11.713405361193 - Nuclear repulsion energy = 23.711493662681 - - Numeric. integr. density = 13.999999972880 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.578929 0.338550 -0.000000 -0.020645 -0.016040 -0.000000 - 2 N 1.253628 -0.888875 0.000000 0.002129 0.017153 0.000000 - 3 H -1.351572 2.223825 -0.000000 0.018515 -0.001113 0.000000 - - - Convergence reached over gradient and energy - Energy change = 9.197808026328858E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 9.197808026328858E-007 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61717645 -9.2D-07 0.00006 0.00003 0.00026 0.00046 27.7 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 9.197808026328858E-007 - Energy precision = 4.999999873689376E-006 - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61717645 -9.2D-07 0.00006 0.00003 0.00026 0.00046 27.7 - ok ok ok ok - - - - Geometry "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 -0.30635604 0.17915316 -0.00000000 - 2 N 7.0000 0.66339133 -0.47037251 0.00000000 - 3 H 1.0000 -0.71522139 1.17679750 -0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 23.7114936627 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 3.9502485291 -1.9669989412 -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 1.16717 - 2 Stretch 1 3 1.07818 - 3 Bend 2 1 3 146.09905 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 13 -92.61717645 0.09997 1.39895 - - - ----------- - GS Step 14 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 27.7 - Time prior to 1st pass: 27.7 - - - Total DFT energy = -92.620517582990 - One electron energy = -172.230729068260 - Coulomb energy = 67.660111989353 - Exchange-Corr. energy = -11.711256652815 - Nuclear repulsion energy = 23.661356148732 - - Numeric. integr. density = 14.000000036879 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.522241 0.382594 -0.000000 -0.019737 -0.013208 -0.000000 - 2 N 1.247781 -0.935974 0.000000 0.005319 0.011774 0.000000 - 3 H -1.402413 2.226880 -0.000000 0.014418 0.001434 0.000000 - - - - mep test - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - hessian update option (modupd) = 1 - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62051758 0.0D+00 0.00356 0.00188 0.00000 0.00000 28.3 - ok ok - -lambda for step: 0.605 -step magnitude : 0.203E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 28.3 - Time prior to 1st pass: 28.3 - - - Total DFT energy = -92.620524172057 - One electron energy = -172.251679307289 - Coulomb energy = 67.670983315179 - Exchange-Corr. energy = -11.712108340032 - Nuclear repulsion energy = 23.672280160085 - - Numeric. integr. density = 14.000000043058 - - Total iterative time = 0.5s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.521951 0.383403 -0.000000 -0.019370 -0.013028 0.000000 - 2 N 1.246903 -0.935397 0.000000 0.004592 0.012319 -0.000000 - 3 H -1.401825 2.225493 -0.000000 0.014778 0.000709 -0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62052417 -6.6D-06 0.00228 0.00121 0.00068 0.00139 29.0 - ok ok - -lambda for step: 0.610 -step magnitude : 0.216E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 29.0 - Time prior to 1st pass: 29.0 - - - Total DFT energy = -92.620525823380 - One electron energy = -172.300625812918 - Coulomb energy = 67.696489241982 - Exchange-Corr. energy = -11.713642521645 - Nuclear repulsion energy = 23.697253269201 - - Numeric. integr. density = 14.000000042659 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.520857 0.383012 -0.000000 -0.016644 -0.015193 -0.000000 - 2 N 1.245539 -0.934389 0.000000 0.001891 0.014379 0.000000 - 3 H -1.401556 2.224877 -0.000000 0.014753 0.000814 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62052582 -1.7D-06 0.00151 0.00090 0.00072 0.00136 29.5 - ok ok - -lambda for step: 0.611 -step magnitude : 0.932E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 29.5 - Time prior to 1st pass: 29.5 - - - Total DFT energy = -92.620526957329 - One electron energy = -172.284705616185 - Coulomb energy = 67.688034360965 - Exchange-Corr. energy = -11.713221334536 - Nuclear repulsion energy = 23.689365632427 - - Numeric. integr. density = 14.000000041733 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.521316 0.383612 -0.000000 -0.017919 -0.013947 0.000000 - 2 N 1.245825 -0.934632 0.000000 0.002971 0.013552 0.000000 - 3 H -1.401383 2.224521 -0.000000 0.014948 0.000395 -0.000000 - - - Convergence reached over gradient and energy - Energy change = 1.133949140807999E-006 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 1.133949140807999E-006 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62052696 -1.1D-06 0.00012 0.00006 0.00031 0.00060 29.9 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 1.133949140807999E-006 - Energy precision = 4.999999873689376E-006 - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62052696 -1.1D-06 0.00012 0.00006 0.00031 0.00060 29.9 - ok ok ok ok - - - - Geometry "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 -0.27586873 0.20299848 -0.00000000 - 2 N 7.0000 0.65926243 -0.49458614 0.00000000 - 3 H 1.0000 -0.74157981 1.17716582 -0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 23.6893656324 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 4.1914969718 -2.0162361580 -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 1.16666 - 2 Stretch 1 3 1.07976 - 3 Bend 2 1 3 152.27265 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 14 -92.62052696 0.09996 1.49891 - - - ----------- - GS Step 15 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 29.9 - Time prior to 1st pass: 29.9 - - - Total DFT energy = -92.623248694772 - One electron energy = -172.192229923133 - Coulomb energy = 67.641079112771 - Exchange-Corr. energy = -11.710633884302 - Nuclear repulsion energy = 23.638535999891 - - Numeric. integr. density = 13.999999974625 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.462610 0.429303 -0.000000 -0.016100 -0.010761 -0.000000 - 2 N 1.236091 -0.979031 0.000000 0.005602 0.008030 0.000000 - 3 H -1.450355 2.223228 -0.000000 0.010498 0.002730 0.000000 - - - - mep test - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - hessian update option (modupd) = 1 - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62324869 0.0D+00 0.00330 0.00179 0.00000 0.00000 30.4 - ok ok - -lambda for step: 0.476 -step magnitude : 0.244E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 30.5 - Time prior to 1st pass: 30.5 - - - Total DFT energy = -92.623255964689 - One electron energy = -172.213445435890 - Coulomb energy = 67.651984020441 - Exchange-Corr. energy = -11.711527183937 - Nuclear repulsion energy = 23.649732634696 - - Numeric. integr. density = 13.999999972082 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.462446 0.430275 -0.000000 -0.015965 -0.010394 0.000000 - 2 N 1.235104 -0.978321 0.000000 0.004974 0.008545 -0.000000 - 3 H -1.449531 2.221546 -0.000000 0.010991 0.001849 0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62325596 -7.3D-06 0.00217 0.00119 0.00081 0.00168 31.0 - ok ok - -lambda for step: 0.480 -step magnitude : 0.254E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 31.1 - Time prior to 1st pass: 31.1 - - - Total DFT energy = -92.623256932627 - One electron energy = -172.270507392219 - Coulomb energy = 67.681724338219 - Exchange-Corr. energy = -11.713316156485 - Nuclear repulsion energy = 23.678842277858 - - Numeric. integr. density = 13.999999972043 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.461260 0.429740 -0.000000 -0.012880 -0.013082 -0.000000 - 2 N 1.233543 -0.977041 0.000000 0.001936 0.011109 -0.000000 - 3 H -1.449157 2.220800 -0.000000 0.010944 0.001973 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62325693 -9.7D-07 0.00191 0.00115 0.00085 0.00156 31.6 - ok ok - -lambda for step: 0.481 -step magnitude : 0.114E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 31.6 - Time prior to 1st pass: 31.6 - - - Total DFT energy = -92.623258821846 - One electron energy = -172.247723094238 - Coulomb energy = 67.669675727410 - Exchange-Corr. energy = -11.712679819486 - Nuclear repulsion energy = 23.667468364468 - - Numeric. integr. density = 13.999999971151 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.461863 0.430420 -0.000000 -0.014523 -0.011453 0.000000 - 2 N 1.233990 -0.977446 0.000000 0.003348 0.009913 -0.000000 - 3 H -1.449001 2.220526 -0.000000 0.011175 0.001540 -0.000000 - - - Convergence reached over gradient and energy - Energy change = 1.889218722794794E-006 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 1.889218722794794E-006 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62325882 -1.9D-06 0.00008 0.00004 0.00038 0.00068 32.1 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 1.889218722794794E-006 - Energy precision = 4.999999873689376E-006 - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62325882 -1.9D-06 0.00008 0.00004 0.00038 0.00068 32.1 - ok ok ok ok - - - - Geometry "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 -0.24440759 0.22776825 -0.00000000 - 2 N 7.0000 0.65299970 -0.51724198 0.00000000 - 3 H 1.0000 -0.76677821 1.17505189 -0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 23.6674683645 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 4.4177525206 -2.0390757409 -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 1.16635 - 2 Stretch 1 3 1.08177 - 3 Bend 2 1 3 158.57293 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 15 -92.62325882 0.09994 1.59886 - - - ----------- - GS Step 16 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 32.1 - Time prior to 1st pass: 32.1 - - - Total DFT energy = -92.625307786950 - One electron energy = -172.150592894879 - Coulomb energy = 67.620064024268 - Exchange-Corr. energy = -11.709675772726 - Nuclear repulsion energy = 23.614896856387 - - Numeric. integr. density = 13.999999982786 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.401498 0.478025 -0.000000 -0.012239 -0.007410 0.000000 - 2 N 1.220074 -1.018649 0.000000 0.005644 0.004091 -0.000000 - 3 H -1.495449 2.214124 -0.000000 0.006595 0.003319 -0.000000 - - - - mep test - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - hessian update option (modupd) = 1 - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62530779 0.0D+00 0.00333 0.00183 0.00000 0.00000 32.6 - ok ok - -lambda for step: 0.336 -step magnitude : 0.250E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 32.6 - Time prior to 1st pass: 32.6 - - - Total DFT energy = -92.625316207298 - One electron energy = -172.178862668379 - Coulomb energy = 67.634574056383 - Exchange-Corr. energy = -11.710751471980 - Nuclear repulsion energy = 23.629723876678 - - Numeric. integr. density = 13.999999977242 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.401255 0.478723 -0.000000 -0.011683 -0.007612 -0.000000 - 2 N 1.218923 -1.017715 0.000000 0.004622 0.005030 0.000000 - 3 H -1.494541 2.212492 0.000000 0.007061 0.002582 0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62531621 -8.4D-06 0.00187 0.00104 0.00083 0.00163 33.0 - ok ok - -lambda for step: 0.342 -step magnitude : 0.224E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 33.1 - Time prior to 1st pass: 33.1 - - - Total DFT energy = -92.625318435675 - One electron energy = -172.224033814183 - Coulomb energy = 67.658050122132 - Exchange-Corr. energy = -11.712224403810 - Nuclear repulsion energy = 23.652889660186 - - Numeric. integr. density = 13.999999978328 - - Total iterative time = 0.5s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.400503 0.478519 0.000000 -0.009607 -0.009499 0.000000 - 2 N 1.217605 -1.016536 -0.000000 0.002445 0.007060 -0.000000 - 3 H -1.493976 2.211517 -0.000000 0.007162 0.002439 -0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62531844 -2.2D-06 0.00120 0.00066 0.00075 0.00132 33.7 - ok ok - -lambda for step: 0.342 -step magnitude : 0.121E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 33.7 - Time prior to 1st pass: 33.7 - - - Total DFT energy = -92.625318974864 - One electron energy = -172.213149019108 - Coulomb energy = 67.652157674154 - Exchange-Corr. energy = -11.712003867281 - Nuclear repulsion energy = 23.647676237370 - - Numeric. integr. density = 13.999999974191 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.400968 0.479276 -0.000000 -0.010801 -0.008142 -0.000000 - 2 N 1.217638 -1.016595 0.000000 0.003281 0.006273 0.000000 - 3 H -1.493543 2.210820 0.000000 0.007520 0.001869 0.000000 - - - Convergence reached over gradient and energy - Energy change = 5.391887043515453E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 5.391887043515453E-007 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62531897 -5.4D-07 0.00043 0.00023 0.00040 0.00076 34.2 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 5.391887043515453E-007 - Energy precision = 4.999999873689376E-006 - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62531897 -5.4D-07 0.00043 0.00023 0.00040 0.00076 34.2 - ok ok ok ok - - - - Geometry "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 -0.21218329 0.25362170 -0.00000000 - 2 N 7.0000 0.64434625 -0.53795909 0.00000000 - 3 H 1.0000 -0.79034906 1.16991555 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 23.6476762374 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 4.6241121639 -2.0296939826 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 1.16629 - 2 Stretch 1 3 1.08345 - 3 Bend 2 1 3 164.99448 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 16 -92.62531897 0.09993 1.69879 - - - ----------- - GS Step 17 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 34.3 - Time prior to 1st pass: 34.3 - - - Total DFT energy = -92.626650511176 - One electron energy = -172.162081501057 - Coulomb energy = 67.626611529298 - Exchange-Corr. energy = -11.709933907857 - Nuclear repulsion energy = 23.618753368439 - - Numeric. integr. density = 13.999999979868 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.337881 0.526833 0.000000 -0.004414 -0.007391 0.000000 - 2 N 1.198472 -1.053237 0.000000 0.002243 0.003273 -0.000000 - 3 H -1.537465 2.199904 0.000000 0.002171 0.004119 -0.000000 - - - - mep test - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - hessian update option (modupd) = 1 - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62665051 0.0D+00 0.00310 0.00165 0.00000 0.00000 34.8 - ok ok - -lambda for step: 0.199 -step magnitude : 0.854E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 34.8 - Time prior to 1st pass: 34.8 - - - Total DFT energy = -92.626643966110 - One electron energy = -172.116430443125 - Coulomb energy = 67.601508944119 - Exchange-Corr. energy = -11.709387273950 - Nuclear repulsion energy = 23.597664806846 - - Numeric. integr. density = 13.999999968822 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.340903 0.531587 -0.000000 -0.011208 0.000662 0.000000 - 2 N 1.197864 -1.052751 0.000000 0.006337 -0.000998 -0.000000 - 3 H -1.533835 2.194664 -0.000000 0.004871 0.000336 -0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62664397 6.5D-06 0.00618 0.00355 0.00285 0.00524 35.3 - - -lambda for step: 0.191 -step magnitude : 0.408E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 35.3 - Time prior to 1st pass: 35.3 - - - Total DFT energy = -92.626663385273 - One electron energy = -172.168314554788 - Coulomb energy = 67.629471298095 - Exchange-Corr. energy = -11.710657706719 - Nuclear repulsion energy = 23.622837578138 - - Numeric. integr. density = 13.999999971676 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.338860 0.529140 0.000000 -0.006567 -0.004614 -0.000000 - 2 N 1.197359 -1.052201 -0.000000 0.002991 0.002471 0.000000 - 3 H -1.535372 2.196560 0.000000 0.003576 0.002143 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62666339 -1.9D-05 0.00091 0.00053 0.00136 0.00245 35.8 - - -lambda for step: 0.194 -step magnitude : 0.804E-03 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 35.8 - Time prior to 1st pass: 35.8 - - - Total DFT energy = -92.626664105227 - One electron energy = -172.180999461298 - Coulomb energy = 67.635638667147 - Exchange-Corr. energy = -11.711032908318 - Nuclear repulsion energy = 23.629729597243 - - Numeric. integr. density = 13.999999970955 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.338732 0.529159 -0.000000 -0.006105 -0.005059 -0.000000 - 2 N 1.196902 -1.051815 0.000000 0.002435 0.003045 0.000000 - 3 H -1.535044 2.196156 0.000000 0.003670 0.002014 0.000000 - - - Convergence reached over gradient and energy - Energy change = 7.199533627044730E-007 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 7.199533627044730E-007 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62666411 -7.2D-07 0.00026 0.00015 0.00027 0.00046 36.3 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 7.199533627044730E-007 - Energy precision = 4.999999873689376E-006 - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62666411 -7.2D-07 0.00026 0.00015 0.00027 0.00046 36.3 - ok ok ok ok - - - - Geometry "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 -0.17924912 0.28001883 -0.00000000 - 2 N 7.0000 0.63337338 -0.55659651 0.00000000 - 3 H 1.0000 -0.81231037 1.16215583 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 23.6297295972 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 4.8108806809 -1.9915949066 -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 1.16631 - 2 Stretch 1 3 1.08579 - 3 Bend 2 1 3 171.49840 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 17 -92.62666411 0.09982 1.79861 - - - ----------- - GS Step 18 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 36.3 - Time prior to 1st pass: 36.3 - - - Total DFT energy = -92.627261121095 - One electron energy = -172.130086341233 - Coulomb energy = 67.609680647034 - Exchange-Corr. energy = -11.709397778065 - Nuclear repulsion energy = 23.602542351169 - - Numeric. integr. density = 14.000000021991 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.276290 0.580902 -0.000000 -0.002450 0.000011 0.000000 - 2 N 1.171996 -1.082963 0.000000 0.002217 -0.001214 -0.000000 - 3 H -1.572579 2.175561 0.000000 0.000232 0.001204 -0.000000 - - - - mep test - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - hessian update option (modupd) = 1 - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62726112 0.0D+00 0.00185 0.00104 0.00000 0.00000 36.8 - ok ok - -lambda for step: 0.417E-01 -step magnitude : 0.158E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 36.9 - Time prior to 1st pass: 36.9 - - - Total DFT energy = -92.627263104590 - One electron energy = -172.166156213084 - Coulomb energy = 67.628501741303 - Exchange-Corr. energy = -11.710495723930 - Nuclear repulsion energy = 23.620887091120 - - Numeric. integr. density = 14.000000022018 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.275652 0.580267 0.000000 -0.000585 -0.002142 0.000000 - 2 N 1.171159 -1.082041 -0.000000 0.000504 0.000755 -0.000000 - 3 H -1.572381 2.175274 -0.000000 0.000082 0.001387 -0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62726310 -2.0D-06 0.00107 0.00059 0.00053 0.00092 37.3 - ok ok - -lambda for step: 0.430E-01 -step magnitude : 0.386E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 37.3 - Time prior to 1st pass: 37.3 - - - Total DFT energy = -92.627264099097 - One electron energy = -172.182066543232 - Coulomb energy = 67.636399206436 - Exchange-Corr. energy = -11.711367004154 - Nuclear repulsion energy = 23.629770241853 - - Numeric. integr. density = 13.999999969552 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.276516 0.581569 -0.000000 -0.001720 -0.000734 0.000000 - 2 N 1.170070 -1.080880 0.000000 0.000511 0.000738 -0.000000 - 3 H -1.570427 2.172811 0.000000 0.001209 -0.000004 -0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62726410 -9.9D-07 0.00058 0.00032 0.00129 0.00246 37.8 - - -lambda for step: 0.443E-01 -step magnitude : 0.156E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 37.8 - Time prior to 1st pass: 37.8 - - - Total DFT energy = -92.627264817265 - One electron energy = -172.173325978105 - Coulomb energy = 67.631925140999 - Exchange-Corr. energy = -11.710938066803 - Nuclear repulsion energy = 23.625074086643 - - Numeric. integr. density = 14.000000022738 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.276191 0.581114 0.000000 -0.001386 -0.001156 0.000000 - 2 N 1.170558 -1.081397 -0.000000 0.000617 0.000618 -0.000000 - 3 H -1.571240 2.173783 -0.000000 0.000769 0.000537 -0.000000 - - - Convergence reached over gradient and energy - Energy change = 7.181682093460040E-007 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - Convergence reached over gradient and energy - Energy change = 7.181682093460040E-007 - Energy precision = 4.999999873689376E-006 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62726482 -7.2D-07 0.00000 0.00000 0.00052 0.00097 38.4 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 7.181682093460040E-007 - Energy precision = 4.999999873689376E-006 - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62726482 -7.2D-07 0.00000 0.00000 0.00052 0.00097 38.4 - ok ok ok ok - - - - Geometry "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 -0.14615413 0.30751228 0.00000000 - 2 N 7.0000 0.61943243 -0.57225067 -0.00000000 - 3 H 1.0000 -0.83146440 1.15031654 -0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 23.6250740866 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 4.9655154203 -1.9093119616 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 1.16624 - 2 Stretch 1 3 1.08626 - 3 Bend 2 1 3 178.08521 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 18 -92.62726482 0.09997 1.89857 - - - ----------- - GS Step 19 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 38.5 - Time prior to 1st pass: 38.5 - - - Total DFT energy = -92.627089899934 - One electron energy = -172.079924715265 - Coulomb energy = 67.584041169370 - Exchange-Corr. energy = -11.707518934557 - Nuclear repulsion energy = 23.576312580518 - - Numeric. integr. density = 14.000000036229 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.213575 0.633322 -0.000000 0.001658 0.005248 -0.000000 - 2 N 1.142685 -1.109338 0.000000 0.001392 -0.005223 0.000000 - 3 H -1.605983 2.149516 0.000000 -0.003050 -0.000025 0.000000 - - Rejecting the proposed Point - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 39.0 - Time prior to 1st pass: 39.0 - - - Total DFT energy = -92.627278555450 - One electron energy = -172.142597796846 - Coulomb energy = 67.615990678006 - Exchange-Corr. energy = -11.709800519587 - Nuclear repulsion energy = 23.609129082977 - - Numeric. integr. density = 14.000000018918 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.244883 0.607218 -0.000000 0.000427 0.001552 0.000000 - 2 N 1.156621 -1.095368 0.000000 0.000518 -0.001616 -0.000000 - 3 H -1.588612 2.161650 0.000000 -0.000945 0.000064 -0.000000 - - - - mep test - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - hessian update option (modupd) = 1 - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62727856 0.0D+00 0.00114 0.00062 0.00000 0.00000 39.5 - ok ok - -lambda for step: -0.663E-01 -step magnitude : 0.110E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 39.6 - Time prior to 1st pass: 39.6 - - - Total DFT energy = -92.627279353330 - One electron energy = -172.167670590972 - Coulomb energy = 67.629218601019 - Exchange-Corr. energy = -11.710597090041 - Nuclear repulsion energy = 23.621769726663 - - Numeric. integr. density = 14.000000015954 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.244510 0.606795 -0.000000 0.001626 0.000107 -0.000000 - 2 N 1.156049 -1.094692 0.000000 -0.000605 -0.000255 0.000000 - 3 H -1.588412 2.161397 0.000000 -0.001020 0.000148 0.000000 - - - -------- - Step 1 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62727935 -8.0D-07 0.00073 0.00040 0.00037 0.00068 40.0 - ok ok - -lambda for step: -0.656E-01 -step magnitude : 0.394E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 40.1 - Time prior to 1st pass: 40.1 - - - Total DFT energy = -92.627278954130 - One electron energy = -172.185004877952 - Coulomb energy = 67.637862575215 - Exchange-Corr. energy = -11.711520835218 - Nuclear repulsion energy = 23.631384183825 - - Numeric. integr. density = 13.999999962365 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245629 0.607884 -0.000000 0.000469 0.001431 -0.000000 - 2 N 1.155026 -1.093384 0.000000 -0.000641 -0.000204 0.000000 - 3 H -1.586270 2.159000 0.000000 0.000173 -0.001227 0.000000 - - - -------- - Step 2 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62727895 4.0D-07 0.00063 0.00039 0.00131 0.00240 40.5 - - -lambda for step: -0.640E-01 -step magnitude : 0.224E-02 - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 40.6 - Time prior to 1st pass: 40.6 - - - Total DFT energy = -92.627280150606 - One electron energy = -172.172696673023 - Coulomb energy = 67.631594291482 - Exchange-Corr. energy = -11.710915613989 - Nuclear repulsion energy = 23.624737844925 - - Numeric. integr. density = 14.000000017010 - - Total iterative time = 0.5s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.244994 0.607364 -0.000000 0.000996 0.000842 -0.000000 - 2 N 1.155635 -1.094195 0.000000 -0.000509 -0.000373 0.000000 - 3 H -1.587515 2.160331 0.000000 -0.000488 -0.000469 0.000000 - - - Convergence reached over gradient and energy - Energy change = 1.196475736264802E-006 - Energy precision = 4.999999873689376E-006 - Convergence reached over gradient and energy - Energy change = 1.196475736264802E-006 - Energy precision = 4.999999873689376E-006 - -------- - Step 3 - -------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62728015 -1.2D-06 0.00000 0.00000 0.00075 0.00133 41.2 - ok ok ok ok - - Convergence reached over gradient and energy - Energy change = 1.196475736264802E-006 - Energy precision = 4.999999873689376E-006 - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62728015 -1.2D-06 0.00000 0.00000 0.00075 0.00133 41.2 - ok ok ok ok - - - - Geometry "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 -0.12964515 0.32140340 -0.00000000 - 2 N 7.0000 0.61153594 -0.57902305 0.00000000 - 3 H 1.0000 -0.84007690 1.14319781 0.00000000 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 23.6247378449 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 5.0319695618 -1.8548476406 -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 1.16624 - 2 Stretch 1 3 1.08631 - 3 Bend 2 1 3 178.61628 - Rejecting the optimized Point - + NWChem DFT Module ----------------- - - + + mep test - - - + + + Caching 1-el integrals - Time after variat. SCF: 41.3 - Time prior to 1st pass: 41.3 + Time after variat. SCF: 20.2 + Time prior to 1st pass: 20.2 - Total DFT energy = -92.627296105989 - One electron energy = -172.162252622555 - Coulomb energy = 67.626283112599 - Exchange-Corr. energy = -11.710546256911 - Nuclear repulsion energy = 23.619219660879 + Total DFT energy = -92.627292114496 + One electron energy = -172.137245001957 + Coulomb energy = 67.613031119925 + Exchange-Corr. energy = -11.709947038550 + Nuclear repulsion energy = 23.606868806085 - Numeric. integr. density = 14.000000014776 + Numeric. integr. density = 14.000000019022 Total iterative time = 0.3s @@ -6435,15 +4302,15 @@ step magnitude : 0.224E-02 atom coordinates gradient x y z x y z - 1 C -0.260537 0.594166 -0.000000 -0.000397 0.000079 0.000000 - 2 N 1.163589 -1.088382 0.000000 0.000437 -0.000330 -0.000000 - 3 H -1.579926 2.167716 -0.000000 -0.000041 0.000251 -0.000000 - - - + 1 C -0.261826 0.594972 -0.000000 -0.002536 0.002558 0.000000 + 2 N 1.164404 -1.088240 0.000000 0.001937 -0.002073 -0.000000 + 3 H -1.579452 2.166768 0.000000 0.000599 -0.000485 -0.000000 + + + mep test - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -6458,7 +4325,7 @@ step magnitude : 0.224E-02 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- @@ -6467,322 +4334,181 @@ step magnitude : 0.224E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62729611 0.0D+00 0.00041 0.00022 0.00000 0.00000 41.7 +@ 0 -92.62729211 0.0D+00 0.00304 0.00150 0.00000 0.00000 20.7 + ok ok + +lambda for step: -0.753E-01 +step magnitude : 0.181E-02 + + NWChem DFT Module + ----------------- + + + mep test + + + + Caching 1-el integrals + Time after variat. SCF: 20.7 + Time prior to 1st pass: 20.7 + + + Total DFT energy = -92.627296100325 + One electron energy = -172.171405845236 + Coulomb energy = 67.631041730143 + Exchange-Corr. energy = -11.710869266628 + Nuclear repulsion energy = 23.623937281397 + + Numeric. integr. density = 14.000000012801 + + Total iterative time = 0.2s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.260870 0.593851 -0.000000 -0.000161 -0.000252 -0.000000 + 2 N 1.163858 -1.087601 0.000000 0.000101 0.000093 0.000000 + 3 H -1.579862 2.167251 0.000000 0.000060 0.000158 0.000000 + + + -------- + Step 1 + -------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -92.62729610 -4.0D-06 0.00004 0.00002 0.00060 0.00112 21.1 ok ok ok ok + Convergence reached over gradient and energy + Energy change = 3.9858293519046128E-006 + Energy precision = 5.0000000000000004E-006 ---------------------- Optimization converged ---------------------- -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62729611 0.0D+00 0.00041 0.00022 0.00000 0.00000 41.7 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -92.62729610 -4.0D-06 0.00004 0.00002 0.00060 0.00112 21.1 ok ok ok ok - - + Convergence reached over gradient and energy + Energy change = 3.9858293519046128E-006 + Energy precision = 5.0000000000000004E-006 + + Geometry "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 -0.13787040 0.31441909 -0.00000000 - 2 N 7.0000 0.61574507 -0.57594711 0.00000000 - 3 H 1.0000 -0.83606078 1.14710618 -0.00000000 - + 1 C 6.0000 -0.13804636 0.31425220 -0.00000000 + 2 N 7.0000 0.61588738 -0.57553372 0.00000000 + 3 H 1.0000 -0.83602713 1.14685968 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.6192196609 + + Effective nuclear repulsion energy (a.u.) 23.6068688061 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 5.0019768289 -1.8859636459 0.0000000000 - + 5.0004246575 -1.8810773879 -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 1.16649 - 2 Stretch 1 3 1.08666 - 3 Bend 2 1 3 179.73418 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 19 -92.62729611 0.02208 1.92065 + 1 Stretch 1 2 1.16625 + 2 Stretch 1 3 1.08647 + 3 Bend 2 1 3 179.69806 - ----------- - GS Step 20 - ----------- - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 41.7 - Time prior to 1st pass: 41.7 + Point Energy svalue stotal grms gmax Delta E + ------- ------------ -------- -------- -------- -------- ------------ +& 10 -92.62729610 0.01290 2.90081 0.00012 0.00025 -2.51D-08 + ok ok ok - Total DFT energy = -92.626768606233 - One electron energy = -172.673571300420 - Coulomb energy = 67.892749902686 - Exchange-Corr. energy = -11.726520062843 - Nuclear repulsion energy = 23.880572854344 - - Numeric. integr. density = 13.999999958897 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.246892 0.591441 0.000000 0.025255 -0.029506 0.000000 - 2 N 1.148541 -1.077038 -0.000000 -0.023840 0.028181 -0.000000 - 3 H -1.578523 2.159098 -0.000000 -0.001414 0.001325 -0.000000 - - Rejecting the proposed Point - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 42.3 - Time prior to 1st pass: 42.3 - - - Total DFT energy = -92.627170855313 - One electron energy = -172.416679439301 - Coulomb energy = 67.758860606249 - Exchange-Corr. energy = -11.718474139890 - Nuclear repulsion energy = 23.749122117629 - - Numeric. integr. density = 13.999999959431 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.253715 0.592803 0.000000 0.012171 -0.014335 -0.000000 - 2 N 1.156065 -1.082710 -0.000000 -0.011449 0.013545 0.000000 - 3 H -1.579224 2.163407 -0.000000 -0.000722 0.000790 0.000000 - - Rejecting the proposed Point - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 42.8 - Time prior to 1st pass: 42.8 - - - Total DFT energy = -92.627267309653 - One electron energy = -172.289129119129 - Coulomb energy = 67.692374975656 - Exchange-Corr. energy = -11.714492063864 - Nuclear repulsion energy = 23.683978897684 - - Numeric. integr. density = 13.999999960174 - - Total iterative time = 0.5s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.257126 0.593485 0.000000 0.005823 -0.007035 -0.000000 - 2 N 1.159827 -1.085546 -0.000000 -0.005443 0.006514 0.000000 - 3 H -1.579575 2.165562 -0.000000 -0.000380 0.000521 0.000000 - - Rejecting the proposed Point - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 43.5 - Time prior to 1st pass: 43.5 - - - Total DFT energy = -92.627290060638 - One electron energy = -172.225475431263 - Coulomb energy = 67.659133052235 - Exchange-Corr. energy = -11.712499154568 - Nuclear repulsion energy = 23.651551472958 - - Numeric. integr. density = 13.999999963456 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.258832 0.593825 0.000000 0.002697 -0.003454 0.000000 - 2 N 1.161708 -1.086964 -0.000000 -0.002487 0.003069 -0.000000 - 3 H -1.579750 2.166639 -0.000000 -0.000210 0.000385 -0.000000 - - Rejecting the proposed Point - - NWChem DFT Module - ----------------- - - - mep test - - - - Caching 1-el integrals - Time after variat. SCF: 44.0 - Time prior to 1st pass: 44.0 - - - Total DFT energy = -92.627294166996 - One electron energy = -172.202704367609 - Coulomb energy = 67.647305372368 - Exchange-Corr. energy = -11.711796197729 - Nuclear repulsion energy = 23.639901025973 - - Numeric. integr. density = 14.000000014883 - - Total iterative time = 0.3s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.259446 0.593948 0.000000 0.001579 -0.002177 0.000000 - 2 N 1.162386 -1.087475 -0.000000 -0.001431 0.001840 -0.000000 - 3 H -1.579814 2.167027 -0.000000 -0.000149 0.000337 -0.000000 - - Rejecting the proposed Point - ---------------------- IRC Optimization converged ---------------------- - - + + Geometry "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 -0.13729273 0.31430372 0.00000000 - 2 N 7.0000 0.61510802 -0.57546688 -0.00000000 - 3 H 1.0000 -0.83600140 1.14674132 -0.00000000 - + 1 C 6.0000 -0.13804636 0.31425220 -0.00000000 + 2 N 7.0000 0.61588738 -0.57553372 0.00000000 + 3 H 1.0000 -0.83602713 1.14685968 0.00000000 + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 23.6192196609 + + Effective nuclear repulsion energy (a.u.) 23.6239372814 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 5.0019768289 -1.8859636459 0.0000000000 - + 5.0019277013 -1.8828534326 -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 1.16525 - 2 Stretch 1 3 1.08681 - 3 Bend 2 1 3 179.79024 - + 1 Stretch 1 2 1.16625 + 2 Stretch 1 3 1.08647 + 3 Bend 2 1 3 179.69806 + + + Task times cpu: 18.5s wall: 18.5s + - Task times cpu: 37.1s wall: 41.8s - - 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: 9609 9609 5.62e+05 2.22e+04 9.07e+04 227 0 2.49e+04 -number of processes/call -6.71e+12 -1.85e+13 1.09e+13 0.00e+00 0.00e+00 -bytes total: 2.51e+08 5.11e+07 1.09e+08 0.00e+00 0.00e+00 1.99e+05 -bytes remote: 5.66e+06 1.23e+06 1.81e+07 -1.40e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 349936 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -6793,44 +4519,62 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 25 51 current total bytes 0 0 - maximum total bytes 668974320 70529560 - maximum total K-bytes 668975 70530 - maximum total M-bytes 669 71 - - + maximum total bytes 270716256 70529512 + maximum total K-bytes 270717 70530 + maximum total M-bytes 271 71 + + 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 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 39.5s wall: 44.5s + Total times cpu: 21.1s wall: 21.1s