From 005e8eb2d459f2e76af76e08b7f4756a0dc211b3 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 12 Jan 2012 00:47:44 +0000 Subject: [PATCH] 6.1 update --- QA/tests/h2o_hcons/h2o_hcons.out | 23103 ++++++++++++++--------------- 1 file changed, 11457 insertions(+), 11646 deletions(-) diff --git a/QA/tests/h2o_hcons/h2o_hcons.out b/QA/tests/h2o_hcons/h2o_hcons.out index 8a9a2e2bfb..2c98741583 100644 --- a/QA/tests/h2o_hcons/h2o_hcons.out +++ b/QA/tests/h2o_hcons/h2o_hcons.out @@ -1,12 +1,5 @@ + argument 1 = h2o_hcons.nw -Processor list - -cu06n[149,191] - -ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. -All connections between all procs tested: SUCCESS - argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/h2o_hcons/h2o_hcons.nw - ============================== echo of input deck ============================== @@ -111,26 +104,26 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2010 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 -------------- @@ -146,50 +139,46 @@ task dft optimize Job information --------------- - hostname = cu6n149 - program = /scratch/nwchem - date = Fri Oct 29 11:38:05 2010 + hostname = moser + program = /home/edo/nwchem-6.1/bin/LINUX64/nwchem + date = Wed Jan 11 16:36:47 2012 - compiled = Thu_Oct_28_07:10:53_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/h2o_hcons/h2o_hcons.nw + compiled = Wed_Jan_11_16:14:47_2012 + source = /home/edo/nwchem-6.1 + nwchem branch = 6.1 + input = h2o_hcons.nw prefix = h2o. data base = ./h2o.db status = startup - nproc = 8 - time left = 1763s + nproc = 3 + time left = -1s Memory information ------------------ - heap = 104857601 doubles = 800.0 Mbytes - stack = 104857601 doubles = 800.0 Mbytes - global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) - total = 419430402 doubles = 3200.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - - library name resolved from: environment - library file name is: < - /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> - + + Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -202,21 +191,21 @@ task dft optimize 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -224,9 +213,9 @@ task dft optimize 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -237,25 +226,25 @@ task dft optimize H 6-31g* 2 2 2s - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 18.1881428103 @@ -264,8 +253,8 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.3221940800 -0.4176261600 -0.9702863300 - - + + XYZ format geometry ------------------- 3 @@ -273,7 +262,7 @@ task dft optimize O 0.00000000 0.00000000 0.00000000 H 0.12542145 0.26462284 -0.34996907 H 0.04507633 -0.48562110 -0.16348438 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -299,9 +288,9 @@ task dft optimize - + Deleted DRIVER restart files - + fixed atoms : 1 2 @@ -314,12 +303,13 @@ task dft optimize spring bond (i,j,k,r0) 1 3 5.000 1.300 - - + no springs found + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -343,31 +333,31 @@ task dft optimize Energy Minimization ------------------- - + Using diagonal initial Hessian -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 18.1881428103 @@ -376,14 +366,14 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.3221940800 -0.4176261600 -0.9702863300 - - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -401,12 +391,12 @@ task dft optimize Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -419,7 +409,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -434,7 +424,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -443,12 +433,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -457,16 +447,16 @@ task dft optimize 2-e energy = 38.475276 HOMO = -0.791680 LUMO = 0.165836 - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 8353 No. of bits per label = 8 No. of bits per value = 64 @@ -475,21 +465,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903273 + Max. records in memory = 9 Max. recs in file = 44553 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -73.9245092106 -9.21D+01 5.03D-02 1.26D+00 0.6 - d= 0,ls=0.0,diis 2 -73.9147622768 9.75D-03 2.76D-02 1.18D+00 0.6 - d= 0,ls=0.0,diis 3 -74.0031174679 -8.84D-02 2.74D-03 1.38D-02 0.6 - d= 0,ls=0.0,diis 4 -74.0042400324 -1.12D-03 1.91D-04 5.27D-05 0.6 - d= 0,ls=0.0,diis 5 -74.0042445515 -4.52D-06 1.16D-05 3.08D-07 0.7 - d= 0,ls=0.0,diis 6 -74.0042445733 -2.19D-08 1.36D-06 2.93D-09 0.7 + d= 0,ls=0.0,diis 1 -73.9245092106 -9.21D+01 5.03D-02 1.26D+00 0.1 + d= 0,ls=0.0,diis 2 -73.9147622768 9.75D-03 2.76D-02 1.18D+00 0.1 + d= 0,ls=0.0,diis 3 -74.0031174679 -8.84D-02 2.74D-03 1.38D-02 0.1 + d= 0,ls=0.0,diis 4 -74.0042400324 -1.12D-03 1.91D-04 5.27D-05 0.1 + d= 0,ls=0.0,diis 5 -74.0042445515 -4.52D-06 1.16D-05 3.08D-07 0.1 + d= 0,ls=0.0,diis 6 -74.0042445733 -2.19D-08 1.36D-06 2.93D-09 0.1 Total DFT energy = -74.004244573334 @@ -498,21 +488,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Exchange-Corr. energy = -9.506191197024 Nuclear repulsion energy = 18.188142810314 - Numeric. integr. density = 9.999999722539 - - Total iterative time = 0.2s + Numeric. integr. density = 9.999999722536 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.860233D+01 MO Center= 1.3D-04, -3.4D-05, -3.9D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.989116 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.206596D+00 MO Center= 7.6D-02, -6.1D-02, -2.3D-01, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -520,7 +510,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.412399 1 O s 16 0.300220 2 H s 18 0.265042 3 H s 1 -0.240917 1 O s 5 -0.238270 1 O pz - + Vector 3 Occ=2.000000D+00 E=-6.982976D-01 MO Center= 2.9D-02, -6.4D-02, -9.0D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -528,29 +518,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.612397 1 O py 16 0.309904 2 H s 18 -0.302223 3 H s 17 0.184061 2 H s 5 -0.180073 1 O pz 19 -0.175818 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.589877D-01 MO Center= -7.9D-02, 8.1D-02, 2.4D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.553445 1 O pz 6 -0.369380 1 O s - 9 -0.311975 1 O pz 2 -0.199199 1 O s - 4 -0.187567 1 O py 3 0.184901 1 O px - + 5 0.553445 1 O pz 6 0.369380 1 O s + 9 0.311975 1 O pz 2 0.199199 1 O s + 4 0.187567 1 O py 3 -0.184901 1 O px + Vector 5 Occ=2.000000D+00 E=-2.995743D-01 MO Center= 9.8D-03, -9.7D-03, -2.9D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.644380 1 O px 7 0.439338 1 O px 5 0.220125 1 O pz 9 0.150081 1 O pz - + Vector 6 Occ=0.000000D+00 E= 1.269991D-01 MO Center= 2.0D-01, -2.5D-01, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.162106 1 O s 19 -1.322700 3 H s - 17 -1.322312 2 H s - + 6 2.162106 1 O s 17 -1.322312 2 H s + 19 -1.322700 3 H s + Vector 7 Occ=0.000000D+00 E= 2.299027D-01 MO Center= 1.5D-01, -1.4D-01, -4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -558,24 +548,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 2.958097 2 H s 19 -2.803500 3 H s 8 -0.776258 1 O py 4 -0.266247 1 O py 9 0.197280 1 O pz 6 -0.188333 1 O s - + Vector 8 Occ=0.000000D+00 E= 7.313379D-01 MO Center= -8.5D-02, 6.6D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.282877 1 O pz 6 1.058398 1 O s - 17 -0.740525 2 H s 5 0.650627 1 O pz - 7 0.433199 1 O px 16 -0.427849 2 H s - 18 -0.318537 3 H s 19 -0.283664 3 H s - 2 0.236116 1 O s 8 -0.227310 1 O py - + 9 1.282877 1 O pz 6 -1.058398 1 O s + 17 0.740525 2 H s 5 -0.650627 1 O pz + 7 -0.433199 1 O px 16 0.427849 2 H s + 18 0.318537 3 H s 19 0.283664 3 H s + 2 -0.236116 1 O s 8 0.227310 1 O py + Vector 9 Occ=0.000000D+00 E= 7.991543D-01 MO Center= -1.7D-03, -1.1D-04, 5.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.001398 1 O px 3 -0.881968 1 O px 9 0.342085 1 O pz 5 -0.301287 1 O pz - + Vector 10 Occ=0.000000D+00 E= 9.124385D-01 MO Center= -2.8D-02, 4.0D-02, 8.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -584,17 +574,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -2.452668 1 O py 18 -0.690765 3 H s 16 0.600086 2 H s 9 0.566057 1 O pz 4 0.367443 1 O py 7 -0.247770 1 O px - + Vector 11 Occ=0.000000D+00 E= 1.236467D+00 MO Center= 8.3D-02, -3.8D-02, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -5.495129 1 O s 17 1.767908 2 H s - 2 1.454120 1 O s 19 1.253015 3 H s - 9 0.676012 1 O pz 13 0.627725 1 O dyy - 16 0.496661 2 H s 18 0.418831 3 H s - 15 0.308814 1 O dzz 10 0.244062 1 O dxx - + 6 5.495129 1 O s 17 -1.767908 2 H s + 2 -1.454120 1 O s 19 -1.253015 3 H s + 9 -0.676012 1 O pz 13 -0.627725 1 O dyy + 16 -0.496661 2 H s 18 -0.418831 3 H s + 15 -0.308814 1 O dzz 10 -0.244062 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.455496D+00 MO Center= 2.7D-02, -2.5D-01, -9.5D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -604,7 +594,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.692854 1 O dyz 4 -0.684986 1 O py 13 -0.523326 1 O dyy 15 0.464965 1 O dzz 2 0.431367 1 O s 18 -0.400307 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.528397D+00 MO Center= 3.4D-02, 1.2D-01, -9.2D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -614,14 +604,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.428623 1 O dxy 10 -0.420734 1 O dxx 13 0.401105 1 O dyy 15 -0.387367 1 O dzz 9 -0.327887 1 O pz 8 0.289932 1 O py - + Vector 14 Occ=0.000000D+00 E= 1.607686D+00 MO Center= 3.3D-04, 3.3D-03, -7.5D-04, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.585975 1 O dxy 14 -0.551084 1 O dyz - 12 0.310185 1 O dxz 10 -0.159874 1 O dxx - + 11 1.585975 1 O dxy 14 0.551084 1 O dyz + 12 -0.310185 1 O dxz 10 0.159874 1 O dxx + Vector 15 Occ=0.000000D+00 E= 1.644635D+00 MO Center= 1.9D-03, 4.8D-03, -5.2D-03, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -631,7 +621,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.460992 1 O s 17 0.367727 2 H s 14 -0.348596 1 O dyz 5 -0.169751 1 O pz 16 -0.153795 2 H s - + center of mass -------------- @@ -642,34 +632,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1.574829772513 -0.048254862831 0.166865261107 -0.048254862831 0.541970792687 0.070425264324 0.166865261107 0.070425264324 1.149004438083 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.183688 -0.069253 -0.069253 0.322194 1 0 1 0 -0.212219 0.102704 0.102704 -0.417626 1 0 0 1 -0.551496 0.209395 0.209395 -0.970286 - + 2 2 0 0 -4.434271 -2.248851 -2.248851 0.063431 2 1 1 0 0.053150 0.006400 0.006400 0.040351 2 1 0 1 -0.196437 -0.006687 -0.006687 -0.183063 2 0 2 0 -3.481469 -2.286845 -2.286845 1.092221 2 0 1 1 -0.089289 -0.021043 -0.021043 -0.047204 2 0 0 2 -3.933314 -2.233068 -2.233068 0.532822 + + Parallel integral file used 3 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -683,38 +673,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 3 H 0.085182 -0.917691 -0.308941 -0.238388 2.867064 0.883998 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.01 | 0.01 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 0.9720374089038789 - 0.5377973057924078 - spring forces : 0.2874012837594311 - -3.096262068885662 -1.042356857665103 - spring deriv : 3.279625910961212 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 0.972037408903879 0.537797305792408 + spring forces : 0.287401283759431 -3.09626206888566 + -1.04235685766510 + spring deriv : 3.27962591096121 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -73.46644727 0.0D+00 5.96333 2.09625 0.00000 0.00000 2.3 - ok ok - - Restricting large step in mode 1 eval= 5.0D-01 step= 1.1D+00 new= 3.0D-01 - Restricting large step in mode 2 eval= 5.0D-01 step=-1.2D+01 new=-3.0D-01 - Restricting large step in mode 3 eval= 5.0D-01 step=-3.9D+00 new=-3.0D-01 +@ 0 -73.46644727 0.0D+00 5.96333 2.09625 0.00000 0.00000 1.5 + + Restricting large step in mode 1 eval= 1.5D-01 step=-2.9D+00 new=-3.0D-01 + Restricting large step in mode 2 eval= 2.0D-01 step= 1.6D+00 new= 3.0D-01 + Restricting large step in mode 9 eval= 1.1D+00 step=-6.0D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.68 + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -732,12 +722,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -750,7 +740,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -765,7 +755,1591 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.4570286466 -9.09D+01 2.40D-02 2.00D-01 0.2 + d= 0,ls=0.0,diis 2 -74.4699623373 -1.29D-02 8.73D-03 7.70D-02 0.3 + d= 0,ls=0.0,diis 3 -74.4748667410 -4.90D-03 2.73D-03 1.38D-02 0.3 + d= 0,ls=0.0,diis 4 -74.4759284797 -1.06D-03 2.64D-04 5.88D-05 0.3 + d= 0,ls=0.0,diis 5 -74.4759337345 -5.25D-06 1.60D-05 1.42D-07 0.3 + d= 0,ls=0.0,diis 6 -74.4759337484 -1.39D-08 5.47D-07 4.91D-10 0.3 + + + Total DFT energy = -74.475933748411 + One electron energy = -133.289997896143 + Coulomb energy = 51.763768026929 + Exchange-Corr. energy = -9.368567455395 + Nuclear repulsion energy = 16.418863576198 + + Numeric. integr. density = 9.999997171296 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859314D+01 + MO Center= 1.4D-04, 1.1D-04, -3.9D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989560 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.193095D+00 + MO Center= 9.4D-02, -8.1D-03, -2.6D-01, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.418559 1 O s 16 0.320618 2 H s + 5 -0.261967 1 O pz 1 -0.225796 1 O s + 18 0.205476 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.104945D-01 + MO Center= 3.9D-02, -1.3D-01, -1.1D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.605051 1 O py 16 0.286925 2 H s + 18 -0.275517 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.664551D-01 + MO Center= -8.7D-02, 5.6D-02, 2.4D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.540479 1 O pz 6 0.419641 1 O s + 9 0.305693 1 O pz 2 0.216654 1 O s + 3 -0.192716 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.890324D-01 + MO Center= 1.2D-02, -5.6D-03, -3.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631309 1 O px 7 0.448386 1 O px + 5 0.225369 1 O pz 9 0.160068 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.118405D-01 + MO Center= 2.4D-01, -3.3D-01, -6.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.948111 1 O s 19 -1.312465 3 H s + 17 -1.157871 2 H s 9 -0.206363 1 O pz + 8 -0.177938 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.301822D-01 + MO Center= 2.1D-01, -6.7D-03, -5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.994531 2 H s 19 -2.409871 3 H s + 8 -0.778657 1 O py 6 -0.678817 1 O s + 4 -0.295844 1 O py + + Vector 8 Occ=0.000000D+00 E= 7.266117D-01 + MO Center= -1.2D-01, -6.3D-02, 3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.325680 1 O pz 17 1.197060 2 H s + 6 -0.924663 1 O s 5 -0.637065 1 O pz + 16 0.579665 2 H s 7 -0.474099 1 O px + 8 -0.460779 1 O py 2 -0.264737 1 O s + 3 0.227319 1 O px 19 -0.175955 3 H s + + Vector 9 Occ=0.000000D+00 E= 8.057661D-01 + MO Center= -1.4D-03, -4.0D-03, 3.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.991692 1 O px 3 -0.885264 1 O px + 9 0.354021 1 O pz 5 -0.316027 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.750476D-01 + MO Center= -3.8D-02, 1.5D-01, 1.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.036009 1 O py 17 -1.789612 2 H s + 19 1.602881 3 H s 18 0.855899 3 H s + 16 -0.467814 2 H s 4 -0.332101 1 O py + 6 0.285781 1 O s 5 -0.176566 1 O pz + 9 0.156502 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.231477D+00 + MO Center= 1.1D-01, -3.8D-01, -3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.796500 1 O s 19 -1.614040 3 H s + 2 -1.595841 1 O s 17 -1.090133 2 H s + 9 -0.674237 1 O pz 8 -0.508091 1 O py + 4 0.470553 1 O py 15 -0.438961 1 O dzz + 16 -0.407689 2 H s 13 -0.397880 1 O dyy + + Vector 12 Occ=0.000000D+00 E= 1.297140D+00 + MO Center= 8.7D-02, 3.3D-02, -2.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.704385 1 O s 17 -2.374944 2 H s + 19 1.053015 3 H s 8 0.944803 1 O py + 18 -0.774999 3 H s 4 -0.703351 1 O py + 9 -0.582103 1 O pz 13 -0.543842 1 O dyy + 2 -0.490292 1 O s 14 -0.440141 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.550346D+00 + MO Center= 6.0D-03, 8.0D-02, -1.6D-02, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.032676 1 O s 14 -0.944119 1 O dyz + 17 -0.805230 2 H s 13 0.663295 1 O dyy + 15 -0.584708 1 O dzz 2 -0.464217 1 O s + 11 0.340434 1 O dxy 10 -0.299658 1 O dxx + 8 0.280651 1 O py 12 0.230993 1 O dxz + + Vector 14 Occ=0.000000D+00 E= 1.605599D+00 + MO Center= 1.9D-02, 4.1D-02, -5.3D-02, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.978664 1 O s 12 -0.963275 1 O dxz + 17 -0.833389 2 H s 10 -0.644397 1 O dxx + 2 -0.622004 1 O s 15 0.531911 1 O dzz + 14 -0.319301 1 O dyz 8 0.300489 1 O py + 16 0.274169 2 H s 5 0.257444 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.625563D+00 + MO Center= -2.5D-04, 1.2D-02, 7.5D-04, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.627232 1 O dxy 14 0.580683 1 O dyz + + + center of mass + -------------- + x = 0.02531877 y = -0.03068670 z = -0.07108198 + + moments of inertia (a.u.) + ------------------ + 2.066437316367 0.094218347701 0.257784146726 + 0.094218347701 0.815361698694 -0.270855296313 + 0.257784146726 -0.270855296313 1.434779301471 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.232277 -0.110094 -0.110094 0.452465 + 1 0 1 0 -0.215415 0.166489 0.166489 -0.548393 + 1 0 0 1 -0.651772 0.309257 0.309257 -1.270286 + + 2 2 0 0 -4.564743 -2.333669 -2.333669 0.102595 + 2 1 1 0 -0.022801 0.042285 0.042285 -0.107371 + 2 1 0 1 -0.261139 0.013403 0.013403 -0.287945 + 2 0 2 0 -3.555504 -2.452416 -2.452416 1.349329 + 2 0 1 1 0.069557 -0.119088 -0.119088 0.307733 + 2 0 0 2 -3.926056 -2.367122 -2.367122 0.808187 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.23145965533164 2.348889423628968E-002 + Line search: + step= 0.68 grad=-2.1D+00 hess= 9.6D-01 energy= -74.452445 mode=downhill + new step= 1.10 predicted energy= -74.621615 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.29620882 -1.12952240 -0.79491451 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.5516644686 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5332209936 -0.6294577506 -1.4562601599 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6001543358 -9.02D+01 1.16D-02 5.25D-02 0.3 + d= 0,ls=0.0,diis 2 -74.6039227988 -3.77D-03 4.86D-03 2.59D-02 0.4 + d= 0,ls=0.0,diis 3 -74.6056911420 -1.77D-03 1.46D-03 3.57D-03 0.4 + d= 0,ls=0.0,diis 4 -74.6059693202 -2.78D-04 1.85D-04 3.01D-05 0.4 + d= 0,ls=0.0,diis 5 -74.6059720718 -2.75D-06 1.13D-05 6.39D-08 0.4 + d= 0,ls=0.0,diis 6 -74.6059720786 -6.72D-09 7.63D-07 6.99D-10 0.4 + + + Total DFT energy = -74.605972078560 + One electron energy = -131.997363106660 + Coulomb energy = 51.132403995879 + Exchange-Corr. energy = -9.292677436402 + Nuclear repulsion energy = 15.551664468624 + + Numeric. integr. density = 10.000002854368 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859864D+01 + MO Center= 1.3D-04, 1.6D-04, -3.7D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989739 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.172752D+00 + MO Center= 9.9D-02, 2.5D-02, -2.7D-01, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.416639 1 O s 16 0.335774 2 H s + 5 -0.263950 1 O pz 1 -0.221369 1 O s + 18 0.173696 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.658919D-01 + MO Center= 4.7D-02, -1.8D-01, -1.3D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.594358 1 O py 16 0.268599 2 H s + 18 -0.262479 3 H s 8 0.184652 1 O py + + Vector 4 Occ=2.000000D+00 E=-3.680098D-01 + MO Center= -8.6D-02, 4.3D-02, 2.4D-01, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.532551 1 O pz 6 0.439161 1 O s + 9 0.300527 1 O pz 2 0.223467 1 O s + 3 -0.194153 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.818419D-01 + MO Center= 1.2D-02, -2.4D-03, -3.4D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.626375 1 O px 7 0.451535 1 O px + 5 0.227580 1 O pz 9 0.164056 1 O pz + + Vector 6 Occ=0.000000D+00 E= 9.617201D-02 + MO Center= 2.7D-01, -4.1D-01, -7.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.756608 1 O s 19 -1.327541 3 H s + 17 -0.976114 2 H s 8 -0.256270 1 O py + 9 -0.241147 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.253213D-01 + MO Center= 2.3D-01, 1.4D-01, -6.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.016482 2 H s 19 -2.083156 3 H s + 6 -1.040970 1 O s 8 -0.741702 1 O py + 4 -0.305690 1 O py + + Vector 8 Occ=0.000000D+00 E= 7.132757D-01 + MO Center= -1.2D-01, -1.8D-01, 3.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.301481 2 H s 9 1.214272 1 O pz + 6 -0.965116 1 O s 8 -0.787126 1 O py + 16 0.656726 2 H s 5 -0.590892 1 O pz + 7 -0.436027 1 O px 2 -0.243585 1 O s + 3 0.214657 1 O px 18 -0.196107 3 H s + + Vector 9 Occ=0.000000D+00 E= 8.078150D-01 + MO Center= -9.4D-04, -5.5D-03, 2.7D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.987681 1 O px 3 -0.886145 1 O px + 9 0.358853 1 O pz 5 -0.321962 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.604603D-01 + MO Center= -4.3D-02, 2.0D-01, 1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.502393 1 O py 17 -1.073194 2 H s + 18 0.939552 3 H s 19 0.775742 3 H s + 9 0.518246 1 O pz 6 0.460716 1 O s + 5 -0.307097 1 O pz 16 -0.305270 2 H s + 2 -0.229087 1 O s 4 -0.230159 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.122257D+00 + MO Center= 1.2D-01, -6.3D-01, -3.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.933879 1 O s 19 -1.917445 3 H s + 8 -1.154456 1 O py 2 -0.932455 1 O s + 4 0.837839 1 O py 17 0.676200 2 H s + 18 0.542026 3 H s 10 -0.299173 1 O dxx + 14 0.277004 1 O dyz 15 -0.269647 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.275922D+00 + MO Center= 1.2D-01, 2.7D-01, -3.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.093082 1 O s 17 -2.799812 2 H s + 2 -1.383134 1 O s 9 -0.930190 1 O pz + 8 0.607967 1 O py 13 -0.603480 1 O dyy + 18 -0.580367 3 H s 16 -0.462373 2 H s + 15 -0.351977 1 O dzz 7 0.333985 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.564712D+00 + MO Center= -1.2D-02, 2.1D-02, 3.3D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.784824 1 O dyy 15 -0.739000 1 O dzz + 14 -0.550088 1 O dyz 12 0.535180 1 O dxz + 6 0.311499 1 O s 17 -0.235538 2 H s + 11 0.189490 1 O dxy + + Vector 14 Occ=0.000000D+00 E= 1.597409D+00 + MO Center= 3.5D-02, 9.0D-02, -9.8D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.266486 1 O s 17 -1.104852 2 H s + 12 -0.779319 1 O dxz 14 -0.742769 1 O dyz + 2 -0.721011 1 O s 10 -0.671232 1 O dxx + 8 0.412525 1 O py 16 0.321775 2 H s + 15 0.267200 1 O dzz 5 0.264285 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.640801D+00 + MO Center= -1.9D-03, 1.7D-02, 5.0D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.547409 1 O dxy 14 0.565698 1 O dyz + 12 0.401184 1 O dxz 10 -0.179608 1 O dxx + 15 0.169471 1 O dzz + + + center of mass + -------------- + x = 0.02983769 y = -0.03522285 z = -0.08148860 + + moments of inertia (a.u.) + ------------------ + 2.473517747781 0.198815180189 0.351485242420 + 0.198815180189 1.087042961599 -0.519901170932 + 0.351485242420 -0.519901170932 1.644486764173 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.259506 -0.136858 -0.136858 0.533221 + 1 0 1 0 -0.214450 0.207504 0.207504 -0.629458 + 1 0 0 1 -0.710382 0.372939 0.372939 -1.456260 + + 2 2 0 0 -4.634576 -2.389245 -2.389245 0.143914 + 2 1 1 0 -0.069555 0.073249 0.073249 -0.216053 + 2 1 0 1 -0.312724 0.039742 0.039742 -0.392208 + 2 0 2 0 -3.598963 -2.562424 -2.562424 1.525886 + 2 0 1 1 0.170724 -0.198217 -0.198217 0.567158 + 2 0 0 2 -3.891010 -2.480139 -2.480139 1.069267 + + + Parallel integral file used 3 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.296209 -1.129522 -0.794915 -0.085653 0.466649 0.227338 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.41260383640429 6.339811986481785E-002 + spring forces : -0.236118924884243 0.900383761745077 + 0.633655531178930 + spring deriv : -1.12603836404288 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -74.54257396 -1.1D+00 0.43373 0.20436 0.19020 0.48597 1.9 + + + Restricting large step in mode 1 eval= 1.5D-01 step= 1.2D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 2.0D-01 step=-9.4D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.79 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.5706924745 -9.04D+01 1.27D-02 5.35D-02 0.5 + d= 0,ls=0.0,diis 2 -74.5763688948 -5.68D-03 3.12D-03 7.50D-03 0.5 + d= 0,ls=0.0,diis 3 -74.5766947354 -3.26D-04 1.37D-03 3.45D-03 0.5 + d= 0,ls=0.0,diis 4 -74.5769569908 -2.62D-04 2.01D-04 4.21D-05 0.5 + d= 0,ls=0.0,diis 5 -74.5769607017 -3.71D-06 7.16D-06 3.70D-08 0.5 + d= 0,ls=0.0,diis 6 -74.5769607053 -3.62D-09 2.99D-07 1.19D-10 0.6 + + + Total DFT energy = -74.576960705310 + One electron energy = -132.533857936681 + Coulomb energy = 51.410725126180 + Exchange-Corr. energy = -9.326200171187 + Nuclear repulsion energy = 15.872372276379 + + Numeric. integr. density = 10.000001144620 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859183D+01 + MO Center= 1.2D-04, 1.3D-04, -3.5D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989575 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.150686D+00 + MO Center= 8.8D-02, 5.3D-03, -2.5D-01, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.423884 1 O s 16 0.330366 2 H s + 5 -0.243917 1 O pz 1 -0.228058 1 O s + 18 0.181663 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.238961D-01 + MO Center= 3.2D-02, -1.8D-01, -9.1D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.582649 1 O py 16 0.278181 2 H s + 18 -0.273786 3 H s 5 -0.158454 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.501584D-01 + MO Center= -7.9D-02, 6.9D-02, 2.2D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.539823 1 O pz 6 0.393767 1 O s + 9 0.318783 1 O pz 2 0.199328 1 O s + 3 -0.191175 1 O px 4 0.169181 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.826354D-01 + MO Center= 1.1D-02, -6.1D-03, -3.0D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628910 1 O px 7 0.452070 1 O px + 5 0.223505 1 O pz 9 0.160659 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.122987D-01 + MO Center= 2.1D-01, -4.6D-01, -5.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.907284 1 O s 19 -1.346563 3 H s + 17 -1.102822 2 H s 8 -0.235155 1 O py + 9 -0.188967 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.214444D-01 + MO Center= 2.0D-01, 1.3D-02, -5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.820305 2 H s 19 -2.077158 3 H s + 6 -0.821370 1 O s 8 -0.758384 1 O py + 4 -0.294866 1 O py + + Vector 8 Occ=0.000000D+00 E= 7.352579D-01 + MO Center= -1.2D-01, -6.2D-02, 3.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.311458 1 O pz 17 1.221347 2 H s + 6 -0.861468 1 O s 5 -0.647685 1 O pz + 16 0.581922 2 H s 8 -0.502707 1 O py + 7 -0.468063 1 O px 19 -0.259866 3 H s + 2 -0.258183 1 O s 3 0.229772 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.078304D-01 + MO Center= -1.3D-03, -5.3D-03, 3.5D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.990516 1 O px 3 -0.887894 1 O px + 9 0.352014 1 O pz 5 -0.315544 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.844162D-01 + MO Center= -3.1D-02, 1.7D-01, 8.9D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.969209 1 O py 17 -1.536028 2 H s + 19 1.270240 3 H s 18 0.888034 3 H s + 16 -0.412699 2 H s 6 0.332475 1 O s + 4 -0.328024 1 O py 5 -0.197506 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.191491D+00 + MO Center= 6.4D-02, -6.0D-01, -1.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.781388 3 H s 6 -1.210616 1 O s + 8 1.065737 1 O py 17 -0.891409 2 H s + 4 -0.840579 1 O py 2 0.761819 1 O s + 18 -0.695036 3 H s 15 0.323935 1 O dzz + 10 0.309484 1 O dxx 14 -0.299515 1 O dyz + + Vector 12 Occ=0.000000D+00 E= 1.243856D+00 + MO Center= 1.1D-01, 1.3D-01, -3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.230637 1 O s 17 -2.380197 2 H s + 2 -1.440235 1 O s 9 -0.839652 1 O pz + 13 -0.680414 1 O dyy 16 -0.516456 2 H s + 18 -0.445439 3 H s 19 -0.395382 3 H s + 7 0.299388 1 O px 15 -0.296524 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.543341D+00 + MO Center= 3.4D-02, 1.4D-01, -9.5D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.721738 1 O s 17 -1.256379 2 H s + 14 -1.213846 1 O dyz 2 -0.754484 1 O s + 11 0.437457 1 O dxy 8 0.406543 1 O py + 10 -0.380395 1 O dxx 13 0.381826 1 O dyy + 15 -0.359504 1 O dzz 9 -0.328694 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.618979D+00 + MO Center= 3.9D-04, 6.8D-03, -1.0D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.611091 1 O dxy 14 0.573633 1 O dyz + 12 -0.206615 1 O dxz + + Vector 15 Occ=0.000000D+00 E= 1.626806D+00 + MO Center= 2.9D-03, 1.5D-02, -7.9D-03, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.009074 1 O dxz 15 -0.671604 1 O dzz + 6 -0.618589 1 O s 10 0.569237 1 O dxx + 17 0.548321 2 H s 2 0.426807 1 O s + 13 0.253004 1 O dyy 8 -0.219281 1 O py + 16 -0.217178 2 H s 5 -0.201709 1 O pz + + + center of mass + -------------- + x = 0.02283398 y = -0.04039550 z = -0.06470137 + + moments of inertia (a.u.) + ------------------ + 2.339766387176 0.074587411689 0.216681214769 + 0.074587411689 0.688970559113 -0.229122117739 + 0.216681214769 -0.229122117739 1.804215814133 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.214011 -0.097024 -0.097024 0.408060 + 1 0 1 0 -0.289006 0.216445 0.216445 -0.721897 + 1 0 0 1 -0.605414 0.275423 0.275423 -1.156260 + + 2 2 0 0 -4.614609 -2.350020 -2.350020 0.085432 + 2 1 1 0 -0.002815 0.043838 0.043838 -0.090492 + 2 1 0 1 -0.228979 0.006211 0.006211 -0.241401 + 2 0 2 0 -3.408804 -2.576029 -2.576029 1.743254 + 2 0 1 1 0.022261 -0.125895 -0.125895 0.274051 + 2 0 0 2 -4.051412 -2.366865 -2.366865 0.682318 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.32943123229050 4.330987170687548E-003 + Line search: + step= 0.79 grad=-1.3D-01 hess= 1.1D-01 energy= -74.572630 mode=downhill + new step= 0.57 predicted energy= -74.578446 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.20697805 -1.19542462 -0.58103664 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.8134123165 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4439902189 -0.6953599718 -1.2423822855 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.5822413819 -9.04D+01 3.61D-03 4.37D-03 0.6 + d= 0,ls=0.0,diis 2 -74.5827113025 -4.70D-04 8.44D-04 5.00D-04 0.6 + d= 0,ls=0.0,diis 3 -74.5827281904 -1.69D-05 3.92D-04 2.84D-04 0.6 + d= 0,ls=0.0,diis 4 -74.5827498368 -2.16D-05 4.76D-05 2.46D-06 0.6 + d= 0,ls=0.0,diis 5 -74.5827500553 -2.18D-07 1.91D-06 2.17D-09 0.6 + + + Total DFT energy = -74.582750055266 + One electron energy = -132.433585920112 + Coulomb energy = 51.357166583827 + Exchange-Corr. energy = -9.319743035495 + Nuclear repulsion energy = 15.813412316514 + + Numeric. integr. density = 9.999998536398 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859344D+01 + MO Center= 1.3D-04, 1.4D-04, -3.6D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989621 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.158505D+00 + MO Center= 9.1D-02, 9.0D-03, -2.6D-01, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.422107 1 O s 16 0.330825 2 H s + 5 -0.250796 1 O pz 1 -0.226104 1 O s + 18 0.180848 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.080143D-01 + MO Center= 3.6D-02, -1.8D-01, -1.0D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.587508 1 O py 16 0.276203 2 H s + 18 -0.270773 3 H s 8 0.154039 1 O py + + Vector 4 Occ=2.000000D+00 E=-3.557342D-01 + MO Center= -8.1D-02, 6.2D-02, 2.3D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.538837 1 O pz 6 0.407697 1 O s + 9 0.313823 1 O pz 2 0.206676 1 O s + 3 -0.192682 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.827042D-01 + MO Center= 1.1D-02, -5.2D-03, -3.1D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628257 1 O px 7 0.451784 1 O px + 5 0.224790 1 O pz 9 0.161648 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.085545D-01 + MO Center= 2.3D-01, -4.4D-01, -6.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.873730 1 O s 19 -1.339885 3 H s + 17 -1.076121 2 H s 8 -0.238621 1 O py + 9 -0.204127 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.230536D-01 + MO Center= 2.1D-01, 4.2D-02, -5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.874345 2 H s 19 -2.094738 3 H s + 6 -0.866512 1 O s 8 -0.757251 1 O py + 4 -0.298673 1 O py + + Vector 8 Occ=0.000000D+00 E= 7.294919D-01 + MO Center= -1.2D-01, -9.3D-02, 3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.294540 1 O pz 17 1.257731 2 H s + 6 -0.886476 1 O s 5 -0.633727 1 O pz + 16 0.604981 2 H s 8 -0.593400 1 O py + 7 -0.463640 1 O px 2 -0.258514 1 O s + 19 -0.255929 3 H s 3 0.226694 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.078050D-01 + MO Center= -1.2D-03, -5.3D-03, 3.3D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.989734 1 O px 3 -0.887286 1 O px + 9 0.354126 1 O pz 5 -0.317470 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.763179D-01 + MO Center= -3.4D-02, 1.8D-01, 9.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.863315 1 O py 17 -1.429050 2 H s + 19 1.157830 3 H s 18 0.902221 3 H s + 16 -0.392660 2 H s 6 0.368517 1 O s + 4 -0.305616 1 O py 5 -0.231907 1 O pz + 9 0.209554 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.177601D+00 + MO Center= 8.0D-02, -6.3D-01, -2.3D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.845852 1 O s 19 1.855076 3 H s + 8 1.066404 1 O py 2 0.923485 1 O s + 4 -0.832459 1 O py 17 -0.639661 2 H s + 18 -0.618065 3 H s 15 0.329989 1 O dzz + 10 0.324130 1 O dxx 14 -0.322531 1 O dyz + + Vector 12 Occ=0.000000D+00 E= 1.255614D+00 + MO Center= 1.1D-01, 1.9D-01, -3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.084701 1 O s 17 -2.560411 2 H s + 2 -1.364518 1 O s 9 -0.875392 1 O pz + 13 -0.683156 1 O dyy 18 -0.539335 3 H s + 16 -0.491239 2 H s 8 0.428836 1 O py + 7 0.313543 1 O px 15 -0.272508 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.550271D+00 + MO Center= 2.3D-02, 1.2D-01, -6.3D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.454831 1 O s 14 -1.125437 1 O dyz + 17 -1.091265 2 H s 2 -0.646196 1 O s + 13 0.509854 1 O dyy 15 -0.448834 1 O dzz + 11 0.404002 1 O dxy 8 0.366725 1 O py + 10 -0.364571 1 O dxx 9 -0.274416 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.615696D+00 + MO Center= 8.7D-03, 2.4D-02, -2.4D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.997296 1 O dxz 6 -0.770071 1 O s + 17 0.677444 2 H s 15 -0.638891 1 O dzz + 10 0.576211 1 O dxx 2 0.501760 1 O s + 8 -0.263219 1 O py 16 -0.246433 2 H s + 13 0.243678 1 O dyy 5 -0.225667 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.625333D+00 + MO Center= 2.4D-04, 7.9D-03, -6.5D-04, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.624123 1 O dxy 14 0.581226 1 O dyz + + + center of mass + -------------- + x = 0.02484456 y = -0.03891057 z = -0.06952054 + + moments of inertia (a.u.) + ------------------ + 2.358974027455 0.112502834864 0.248068419218 + 0.112502834864 0.782671339940 -0.317997123266 + 0.248068419218 -0.317997123266 1.753647515640 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.227621 -0.108184 -0.108184 0.443990 + 1 0 1 0 -0.268439 0.213461 0.213461 -0.695360 + 1 0 0 1 -0.636747 0.302818 0.302818 -1.242382 + + 2 2 0 0 -4.618328 -2.358671 -2.358671 0.099015 + 2 1 1 0 -0.024472 0.052217 0.052217 -0.128905 + 2 1 0 1 -0.249624 0.013692 0.013692 -0.277009 + 2 0 2 0 -3.457072 -2.568089 -2.568089 1.679105 + 2 0 1 1 0.071075 -0.146398 -0.146398 0.363870 + 2 0 0 2 -4.009807 -2.392394 -2.392394 0.774982 + + + Parallel integral file used 3 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.206978 -1.195425 -0.581037 -0.086341 0.630702 0.242663 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.34517043931457 1.020184293935765E-002 + spring forces : -6.950263791713764E-002 0.401420175125898 + 0.195110443368893 + spring deriv : -0.451704393145731 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -74.57254821 -3.0D-02 0.22928 0.07826 0.08031 0.21388 2.3 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.5949917338 -9.03D+01 3.70D-03 4.55D-03 0.7 + d= 0,ls=0.0,diis 2 -74.5955565648 -5.65D-04 4.26D-04 1.14D-04 0.8 + d= 0,ls=0.0,diis 3 -74.5955634192 -6.85D-06 1.82D-04 3.88D-05 0.8 + d= 0,ls=0.0,diis 4 -74.5955663350 -2.92D-06 4.60D-05 4.33D-06 0.8 + d= 0,ls=0.0,diis 5 -74.5955666691 -3.34D-07 8.78D-07 4.90D-10 0.8 + + + Total DFT energy = -74.595566669078 + One electron energy = -132.336415551585 + Coulomb energy = 51.314761986277 + Exchange-Corr. energy = -9.314701180426 + Nuclear repulsion energy = 15.740788076656 + + Numeric. integr. density = 9.999999757244 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859269D+01 + MO Center= 1.3D-04, 1.4D-04, -3.5D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989603 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.147273D+00 + MO Center= 9.4D-02, 1.1D-02, -2.5D-01, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.423837 1 O s 16 0.332447 2 H s + 5 -0.242639 1 O pz 1 -0.227481 1 O s + 18 0.176152 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.176285D-01 + MO Center= 4.1D-02, -1.9D-01, -8.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.580210 1 O py 16 0.275449 2 H s + 18 -0.272201 3 H s 5 -0.162413 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.498251D-01 + MO Center= -8.6D-02, 6.7D-02, 2.2D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.531965 1 O pz 6 0.395826 1 O s + 9 0.314436 1 O pz 3 -0.210720 1 O px + 2 0.199690 1 O s 4 0.166647 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.814448D-01 + MO Center= 1.2D-02, -5.7D-03, -2.9D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621999 1 O px 7 0.448082 1 O px + 5 0.239508 1 O pz 9 0.172539 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.102485D-01 + MO Center= 2.4D-01, -4.8D-01, -5.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.878981 1 O s 19 -1.351450 3 H s + 17 -1.073082 2 H s 8 -0.249054 1 O py + 9 -0.187466 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.204156D-01 + MO Center= 2.2D-01, 3.7D-02, -5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.819889 2 H s 19 -2.021540 3 H s + 6 -0.875441 1 O s 8 -0.751899 1 O py + 4 -0.296120 1 O py + + Vector 8 Occ=0.000000D+00 E= 7.338998D-01 + MO Center= -1.2D-01, -7.7D-02, 3.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.297300 1 O pz 17 1.239753 2 H s + 6 -0.863260 1 O s 5 -0.635309 1 O pz + 16 0.592505 2 H s 8 -0.553203 1 O py + 7 -0.480018 1 O px 19 -0.267297 3 H s + 2 -0.257433 1 O s 3 0.247956 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.081621D-01 + MO Center= -1.1D-03, -5.5D-03, 3.4D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.980173 1 O px 3 -0.879266 1 O px + 9 0.377426 1 O pz 5 -0.338570 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.819858D-01 + MO Center= -3.8D-02, 1.7D-01, 8.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.893221 1 O py 17 -1.428113 2 H s + 19 1.141539 3 H s 18 0.905422 3 H s + 16 -0.390823 2 H s 6 0.356574 1 O s + 4 -0.312676 1 O py 5 -0.211341 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.169417D+00 + MO Center= 9.2D-02, -6.0D-01, -1.8D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.787907 3 H s 8 1.112335 1 O py + 6 -1.061800 1 O s 17 -0.972043 2 H s + 4 -0.849911 1 O py 2 0.722299 1 O s + 18 -0.699087 3 H s 15 0.305856 1 O dzz + 10 0.291039 1 O dxx 14 -0.262005 1 O dyz + + Vector 12 Occ=0.000000D+00 E= 1.245279D+00 + MO Center= 1.2D-01, 1.3D-01, -3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.256231 1 O s 17 -2.395792 2 H s + 2 -1.461260 1 O s 9 -0.844301 1 O pz + 13 -0.676834 1 O dyy 16 -0.518332 2 H s + 18 -0.432425 3 H s 19 -0.391911 3 H s + 7 0.316369 1 O px 15 -0.306786 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.545747D+00 + MO Center= 3.1D-02, 1.4D-01, -9.3D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699580 1 O s 17 -1.242434 2 H s + 14 -1.214909 1 O dyz 2 -0.745509 1 O s + 11 0.412911 1 O dxy 8 0.403623 1 O py + 10 -0.395706 1 O dxx 13 0.392445 1 O dyy + 15 -0.349464 1 O dzz 9 -0.325850 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.621220D+00 + MO Center= 1.8D-04, 6.6D-03, -1.1D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.595711 1 O dxy 14 0.604869 1 O dyz + 12 -0.238999 1 O dxz + + Vector 15 Occ=0.000000D+00 E= 1.625799D+00 + MO Center= 2.7D-03, 1.6D-02, -8.5D-03, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.070468 1 O dxz 15 -0.646743 1 O dzz + 6 -0.625182 1 O s 17 0.558599 2 H s + 10 0.534427 1 O dxx 2 0.427702 1 O s + 13 0.263554 1 O dyy 8 -0.225457 1 O py + 16 -0.221139 2 H s 5 -0.202112 1 O pz + + + center of mass + -------------- + x = 0.02637431 y = -0.04154305 z = -0.06468735 + + moments of inertia (a.u.) + ------------------ + 2.388790337087 0.154225736878 0.244060560966 + 0.154225736878 0.711463071706 -0.237710577994 + 0.244060560966 -0.237710577994 1.876166535147 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.242295 -0.114517 -0.114517 0.471328 + 1 0 1 0 -0.292936 0.224734 0.224734 -0.742404 + 1 0 0 1 -0.602395 0.276807 0.276807 -1.156010 + + 2 2 0 0 -4.612484 -2.361781 -2.361781 0.111079 + 2 1 1 0 -0.053589 0.059510 0.059510 -0.172609 + 2 1 0 1 -0.247598 0.012528 0.012528 -0.272655 + 2 0 2 0 -3.403216 -2.598505 -2.598505 1.793794 + 2 0 1 1 0.019448 -0.132221 -0.132221 0.283889 + 2 0 0 2 -4.068483 -2.375277 -2.375277 0.682071 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.35769116579449 1.664135305363748E-002 + Line search: + step= 1.00 grad=-7.1D-03 hess= 7.6D-04 energy= -74.578925 mode=restrict + new step= 4.00 predicted energy= -74.588909 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.31632909 -1.38360160 -0.23554629 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.3550609929 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5533412629 -0.8835369454 -0.8968919420 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -787,7 +2361,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -796,244 +2370,247 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.5798327871 -9.01D+01 3.29D-02 3.89D-01 0.9 - d= 0,ls=0.0,diis 2 -74.6073135063 -2.75D-02 1.25D-02 1.55D-01 0.9 - d= 0,ls=0.0,diis 3 -74.6171219051 -9.81D-03 4.11D-03 3.13D-02 0.9 - d= 0,ls=0.0,diis 4 -74.6195742512 -2.45D-03 4.23D-04 1.65D-04 1.0 - d= 0,ls=0.0,diis 5 -74.6195894956 -1.52D-05 2.76D-05 3.80D-07 1.0 - d= 0,ls=0.0,diis 6 -74.6195895335 -3.79D-08 2.07D-06 5.55D-09 1.0 + d= 0,ls=0.0,diis 1 -74.6406329968 -9.00D+01 1.08D-02 4.00D-02 0.8 + d= 0,ls=0.0,diis 2 -74.6454628805 -4.83D-03 2.63D-03 4.27D-03 0.9 + d= 0,ls=0.0,diis 3 -74.6455831236 -1.20D-04 1.22D-03 2.93D-03 0.9 + d= 0,ls=0.0,diis 4 -74.6458146484 -2.32D-04 1.05D-04 1.79D-05 0.9 + d= 0,ls=0.0,diis 5 -74.6458161218 -1.47D-06 2.27D-06 4.11D-09 0.9 + d= 0,ls=0.0,diis 6 -74.6458161222 -3.76D-10 4.27D-07 1.99D-10 0.9 - Total DFT energy = -74.619589533507 - One electron energy = -131.965837160652 - Coulomb energy = 51.127606287992 - Exchange-Corr. energy = -9.292361216466 - Nuclear repulsion energy = 15.511002555619 + Total DFT energy = -74.645816122176 + One electron energy = -131.769174275348 + Coulomb energy = 51.051262701539 + Exchange-Corr. energy = -9.282965541251 + Nuclear repulsion energy = 15.355060992885 - Numeric. integr. density = 10.000000687555 - - Total iterative time = 0.2s + Numeric. integr. density = 9.999998479045 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859628D+01 - MO Center= 1.4D-04, 1.5D-04, -3.5D-04, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.859255D+01 + MO Center= 1.3D-04, 1.5D-04, -3.2D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.989694 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.153763D+00 - MO Center= 1.1D-01, 2.3D-02, -2.6D-01, r^2= 3.3D-01 + 1 0.989593 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.114468D+00 + MO Center= 1.0D-01, 3.0D-02, -2.2D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.420922 1 O s 16 -0.335827 2 H s - 5 0.248934 1 O pz 1 0.224288 1 O s - 18 -0.169212 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.882722D-01 - MO Center= 6.3D-02, -1.9D-01, -1.0D-01, r^2= 4.9D-01 + 2 0.427085 1 O s 16 0.340997 2 H s + 1 -0.230324 1 O s 5 -0.222459 1 O pz + 6 0.169297 1 O s 18 0.151711 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.327187D-01 + MO Center= 5.5D-02, -2.4D-01, -4.2D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.582517 1 O py 16 -0.269320 2 H s - 18 0.266039 3 H s 8 -0.169371 1 O py - 6 0.151616 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.574237D-01 - MO Center= -1.0D-01, 5.4D-02, 2.2D-01, r^2= 4.8D-01 + 4 0.549502 1 O py 18 -0.275260 3 H s + 16 0.269897 2 H s 5 -0.217810 1 O pz + 6 -0.163589 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.317299D-01 + MO Center= -9.8D-02, 7.6D-02, 1.8D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.518650 1 O pz 6 0.417454 1 O s - 9 0.300702 1 O pz 3 -0.238128 1 O px - 2 0.210513 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.801625D-01 - MO Center= 1.4D-02, -3.7D-03, -3.1D-02, r^2= 5.7D-01 + 5 0.501763 1 O pz 6 0.361150 1 O s + 9 0.309941 1 O pz 3 -0.267989 1 O px + 4 0.214324 1 O py 2 0.178964 1 O s + 7 -0.165457 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.763055D-01 + MO Center= 1.2D-02, -5.8D-03, -2.5D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.608593 1 O px 7 -0.439554 1 O px - 5 -0.263890 1 O pz 9 -0.190593 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.015919D-01 - MO Center= 3.2D-01, -4.7D-01, -6.2D-01, r^2= 2.2D+00 + 3 0.596531 1 O px 7 0.432837 1 O px + 5 0.280766 1 O pz 9 0.203721 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.109643D-01 + MO Center= 2.8D-01, -6.2D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.790916 1 O s 19 -1.344775 3 H s - 17 -0.996184 2 H s 8 -0.267670 1 O py - 9 -0.204282 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.212991D-01 - MO Center= 2.5D-01, 1.1D-01, -6.0D-01, r^2= 2.7D+00 + 6 1.835012 1 O s 19 -1.404245 3 H s + 17 -0.986961 2 H s 8 -0.299997 1 O py + 4 -0.166051 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.107272D-01 + MO Center= 2.4D-01, 9.2D-02, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.897293 2 H s 19 -1.978281 3 H s - 6 -1.007223 1 O s 8 -0.737740 1 O py - 4 -0.301087 1 O py - - Vector 8 Occ=0.000000D+00 E= 7.225958D-01 - MO Center= -1.3D-01, -1.4D-01, 3.4D-01, r^2= 1.2D+00 + 17 2.703003 2 H s 19 -1.730218 3 H s + 6 -1.006357 1 O s 8 -0.711446 1 O py + 4 -0.284322 1 O py 9 0.222607 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.458503D-01 + MO Center= -1.4D-01, -4.2D-02, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.287805 2 H s 9 -1.243289 1 O pz - 6 0.914093 1 O s 8 0.720652 1 O py - 16 -0.634280 2 H s 5 0.595187 1 O pz - 7 0.467400 1 O px 3 -0.262030 1 O px - 2 0.249635 1 O s 19 0.235136 3 H s - - Vector 9 Occ=0.000000D+00 E= 8.084242D-01 - MO Center= -7.5D-04, -5.8D-03, 3.0D-03, r^2= 1.2D+00 + 9 1.284804 1 O pz 17 1.183105 2 H s + 6 -0.798576 1 O s 5 -0.626689 1 O pz + 16 0.559637 2 H s 7 -0.536097 1 O px + 8 -0.462050 1 O py 3 0.318283 1 O px + 19 -0.289108 3 H s 2 -0.251211 1 O s + + Vector 9 Occ=0.000000D+00 E= 8.094161D-01 + MO Center= -8.3D-04, -6.6D-03, 3.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.959858 1 O px 3 -0.861760 1 O px - 9 0.416199 1 O pz 5 -0.373662 1 O pz - - Vector 10 Occ=0.000000D+00 E= 8.683741D-01 - MO Center= -5.6D-02, 1.9D-01, 8.5D-02, r^2= 1.2D+00 + 7 0.941368 1 O px 3 -0.846522 1 O px + 9 0.443068 1 O pz 5 -0.398428 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.965694D-01 + MO Center= -3.7D-02, 1.2D-01, 4.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.615527 1 O py 17 1.135521 2 H s - 18 -0.939360 3 H s 19 -0.818295 3 H s - 6 -0.440035 1 O s 16 0.326559 2 H s - 9 -0.309380 1 O pz 7 0.294870 1 O px - 5 0.270269 1 O pz 4 0.251501 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.126619D+00 - MO Center= 1.6D-01, -6.3D-01, -2.2D-01, r^2= 1.0D+00 + 8 1.796178 1 O py 17 -1.219227 2 H s + 18 0.975419 3 H s 19 0.870582 3 H s + 16 -0.332137 2 H s 4 -0.281326 1 O py + 6 0.267600 1 O s 7 -0.203660 1 O px + + Vector 11 Occ=0.000000D+00 E= 1.091902D+00 + MO Center= 1.2D-01, -4.7D-01, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.873625 3 H s 6 -1.437076 1 O s - 8 1.194610 1 O py 17 -0.872627 2 H s - 4 -0.855973 1 O py 2 0.811686 1 O s - 18 -0.611455 3 H s 15 0.283007 1 O dzz - 10 0.274281 1 O dxx 14 -0.240959 1 O dyz - - Vector 12 Occ=0.000000D+00 E= 1.261671D+00 - MO Center= 1.2D-01, 2.1D-01, -3.3D-01, r^2= 1.6D+00 + 17 1.608580 2 H s 19 -1.605719 3 H s + 8 -1.254958 1 O py 4 0.817676 1 O py + 18 0.745950 3 H s 6 -0.550540 1 O s + 9 0.436086 1 O pz 16 0.309637 2 H s + 2 -0.297765 1 O s 13 0.256140 1 O dyy + + Vector 12 Occ=0.000000D+00 E= 1.228610D+00 + MO Center= 1.2D-01, -6.1D-02, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -5.212593 1 O s 17 2.627005 2 H s - 2 1.438549 1 O s 9 0.904723 1 O pz - 13 0.661700 1 O dyy 18 0.511108 3 H s - 16 0.497337 2 H s 8 -0.434130 1 O py - 7 -0.349101 1 O px 15 0.309201 1 O dzz - - Vector 13 Occ=0.000000D+00 E= 1.559050D+00 - MO Center= 8.7D-03, 9.9D-02, -4.3D-02, r^2= 7.0D-01 + 6 5.183523 1 O s 17 -1.998488 2 H s + 2 -1.550783 1 O s 19 -0.809014 3 H s + 9 -0.657111 1 O pz 13 -0.573088 1 O dyy + 16 -0.522016 2 H s 15 -0.405728 1 O dzz + 14 0.323841 1 O dyz 7 0.317541 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.540037D+00 + MO Center= 4.8D-02, 1.7D-01, -1.6D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.255619 1 O s 14 -1.074747 1 O dyz - 17 -0.954515 2 H s 13 0.588652 1 O dyy - 2 -0.558408 1 O s 15 -0.463824 1 O dzz - 10 -0.384635 1 O dxx 8 0.327870 1 O py - 11 0.285161 1 O dxy 9 -0.240468 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.609089D+00 - MO Center= 1.3D-02, 3.4D-02, -3.8D-02, r^2= 6.8D-01 + 6 2.167885 1 O s 17 -1.491486 2 H s + 14 -1.298042 1 O dyz 2 -0.917106 1 O s + 11 0.458972 1 O dxy 8 0.438178 1 O py + 9 -0.429851 1 O pz 10 -0.427339 1 O dxx + 4 -0.276444 1 O py 5 0.224390 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.613059D+00 + MO Center= 5.9D-05, 4.6D-03, -1.6D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.096640 1 O dxz 6 -0.892043 1 O s - 17 0.783350 2 H s 2 0.552003 1 O s - 15 -0.547628 1 O dzz 10 0.514524 1 O dxx - 8 -0.301418 1 O py 14 0.296641 1 O dyz - 16 -0.270763 2 H s 5 -0.238065 1 O pz - - Vector 15 Occ=0.000000D+00 E= 1.633076D+00 - MO Center= -4.7D-04, 7.8D-03, -6.9D-04, r^2= 6.1D-01 + 11 1.471343 1 O dxy 14 0.616427 1 O dyz + 12 -0.494566 1 O dxz 15 -0.236957 1 O dzz + 13 0.218079 1 O dyy + + Vector 15 Occ=0.000000D+00 E= 1.654967D+00 + MO Center= -7.7D-03, 8.3D-03, 1.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.563456 1 O dxy 14 -0.668092 1 O dyz - 12 0.181751 1 O dxz 13 -0.156489 1 O dyy - + 12 1.262851 1 O dxz 15 -0.557412 1 O dzz + 10 0.414585 1 O dxx 6 -0.329779 1 O s + 17 0.324868 2 H s 14 -0.318007 1 O dyz + 11 0.299076 1 O dxy 2 0.264114 1 O s + 13 0.230948 1 O dyy 16 -0.164461 2 H s + center of mass -------------- - x = 0.03481639 y = -0.04015653 z = -0.07108198 + x = 0.03096357 y = -0.04944047 z = -0.05018779 moments of inertia (a.u.) ------------------ - 2.440861985951 0.328073149434 0.349788959889 - 0.328073149434 0.907818190251 -0.362590842395 - 0.349788959889 -0.362590842395 1.901660462612 - + 2.588681806989 0.294077868069 0.205078418972 + 0.294077868069 0.591545452973 0.049540764855 + 0.205078418972 0.049540764855 2.277524244614 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.286257 -0.133542 -0.133542 0.553341 + 1 0 1 0 -0.361791 0.260873 0.260873 -0.883537 + 1 0 0 1 -0.494049 0.201422 0.201422 -0.896892 + + 2 2 0 0 -4.611953 -2.384096 -2.384096 0.156239 + 2 1 1 0 -0.140410 0.089371 0.089371 -0.319152 + 2 1 0 1 -0.222618 0.004320 0.004320 -0.231257 + 2 0 2 0 -3.269250 -2.716834 -2.716834 2.164418 + 2 0 1 1 -0.164955 -0.080071 -0.080071 -0.004813 + 2 0 0 2 -4.212551 -2.352706 -2.352706 0.492860 + - 1 1 0 0 0.303344 -0.159425 -0.159425 0.622194 - 1 0 1 0 -0.262463 0.227582 0.227582 -0.717626 - 1 0 0 1 -0.639366 0.315460 0.315460 -1.270286 + Parallel integral file used 3 records with 0 large values - 2 2 0 0 -4.590332 -2.397436 -2.397436 0.204540 - 2 1 1 0 -0.157908 0.096301 0.096301 -0.350511 - 2 1 0 1 -0.314150 0.038575 0.038575 -0.391300 - 2 0 2 0 -3.483682 -2.608259 -2.608259 1.732836 - 2 0 1 1 0.075409 -0.167689 -0.167689 0.410786 - 2 0 0 2 -4.035050 -2.421618 -2.421618 0.808187 + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell - Parallel integral file used 8 records with 0 large values - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.414900973322362 - 6.6011168352130264E-002 - Line search: - step= 1.00 grad=-2.5D+00 hess= 1.4D+00 energy= -74.553578 mode=downhill - new step= 0.88 predicted energy= -74.574929 + DFT ENERGY GRADIENTS - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.34862087 -1.18112977 -0.57237964 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.7607689257 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.5856330431 -0.6810651231 -1.2337252931 + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.316329 -1.383602 -0.235546 -0.087673 0.414837 0.055388 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.43871453927671 9.620861703374646E-002 + spring forces : -0.304990623127084 1.33400791199346 + 0.227103393233853 + spring deriv : -1.38714539276708 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -74.54960751 2.3D-02 0.91917 0.32000 0.13611 0.34549 2.7 + + Restricting large step in mode 2 eval= 6.5D-01 step=-3.3D-01 new=-3.0D-01 + Restricting overall step due to uphill motion. alpha= 0.50 + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1051,12 +2628,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1069,7 +2646,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1084,7 +2661,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1106,7 +2683,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -1115,201 +2692,249 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.5880965388 -9.03D+01 3.14D-03 4.29D-03 1.1 - d= 0,ls=0.0,diis 2 -74.5884245218 -3.28D-04 1.32D-03 2.04D-03 1.1 - d= 0,ls=0.0,diis 3 -74.5885659600 -1.41D-04 3.95D-04 2.65D-04 1.1 - d= 0,ls=0.0,diis 4 -74.5885863518 -2.04D-05 5.33D-05 2.67D-06 1.2 - d= 0,ls=0.0,diis 5 -74.5885865898 -2.38D-07 3.09D-06 5.63D-09 1.2 + d= 0,ls=0.0,diis 1 -74.6176428579 -9.02D+01 6.64D-03 1.44D-02 1.0 + d= 0,ls=0.0,diis 2 -74.6194461207 -1.80D-03 1.27D-03 1.09D-03 1.0 + d= 0,ls=0.0,diis 3 -74.6194824831 -3.64D-05 6.17D-04 6.92D-04 1.0 + d= 0,ls=0.0,diis 4 -74.6195361183 -5.36D-05 8.59D-05 1.13D-05 1.0 + d= 0,ls=0.0,diis 5 -74.6195370453 -9.27D-07 2.72D-06 4.28D-09 1.0 - Total DFT energy = -74.588586589834 - One electron energy = -132.348391653758 - Coulomb energy = 51.313527590453 - Exchange-Corr. energy = -9.314491452193 - Nuclear repulsion energy = 15.760768925664 + Total DFT energy = -74.619537045330 + One electron energy = -132.106240691655 + Coulomb energy = 51.210197864976 + Exchange-Corr. energy = -9.302093379928 + Nuclear repulsion energy = 15.578599161278 - Numeric. integr. density = 9.999999290543 + Numeric. integr. density = 9.999999140630 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859435D+01 - MO Center= 1.4D-04, 1.4D-04, -3.6D-04, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.859194D+01 + MO Center= 1.2D-04, 1.4D-04, -3.3D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989645 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.161038D+00 - MO Center= 1.1D-01, 1.2D-02, -2.5D-01, r^2= 3.3D-01 + 1 0.989582 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.128694D+00 + MO Center= 9.2D-02, 1.7D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.421246 1 O s 16 0.331611 2 H s - 5 -0.248863 1 O pz 1 -0.225182 1 O s - 18 0.179353 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.000434D-01 - MO Center= 5.8D-02, -1.8D-01, -9.9D-02, r^2= 4.8D-01 + 2 0.426152 1 O s 16 0.336349 2 H s + 5 -0.231855 1 O pz 1 -0.229521 1 O s + 18 0.165317 3 H s 6 0.157369 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.308264D-01 + MO Center= 3.8D-02, -2.1D-01, -6.8D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.587278 1 O py 16 0.274773 2 H s - 18 -0.269183 3 H s 8 0.159620 1 O py - - Vector 4 Occ=2.000000D+00 E=-3.579982D-01 - MO Center= -1.0D-01, 5.8D-02, 2.2D-01, r^2= 4.8D-01 + 4 0.565778 1 O py 16 0.273512 2 H s + 18 -0.274623 3 H s 5 -0.189345 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.394654D-01 + MO Center= -8.4D-02, 7.4D-02, 2.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.521874 1 O pz 6 -0.413777 1 O s - 9 -0.302271 1 O pz 3 0.234325 1 O px - 2 -0.209806 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.824944D-01 - MO Center= 1.3D-02, -4.6D-03, -3.1D-02, r^2= 5.7D-01 + 5 0.526222 1 O pz 6 0.374932 1 O s + 9 0.319116 1 O pz 3 -0.219334 1 O px + 4 0.198414 1 O py 2 0.187503 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.790384D-01 + MO Center= 1.1D-02, -6.2D-03, -2.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.611750 1 O px 7 0.440176 1 O px - 5 0.260365 1 O pz 9 0.187342 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.064231D-01 - MO Center= 3.0D-01, -4.4D-01, -6.2D-01, r^2= 2.2D+00 + 3 0.618327 1 O px 7 0.446970 1 O px + 5 0.245703 1 O pz 9 0.177611 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.121781D-01 + MO Center= 2.2D-01, -5.5D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.852792 1 O s 19 1.337968 3 H s - 17 1.058005 2 H s 8 0.241384 1 O py - 9 0.199296 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.234854D-01 - MO Center= 2.4D-01, 6.2D-02, -5.9D-01, r^2= 2.7D+00 + 6 1.874585 1 O s 19 -1.376965 3 H s + 17 -1.048938 2 H s 8 -0.271851 1 O py + 9 -0.162507 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.154207D-01 + MO Center= 2.2D-01, 4.6D-02, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.898324 2 H s 19 2.090624 3 H s - 6 0.898232 1 O s 8 0.752676 1 O py - 4 0.299426 1 O py - - Vector 8 Occ=0.000000D+00 E= 7.266344D-01 - MO Center= -1.3D-01, -1.1D-01, 3.4D-01, r^2= 1.3D+00 + 17 2.742305 2 H s 19 -1.882351 3 H s + 6 -0.916427 1 O s 8 -0.737324 1 O py + 4 -0.290777 1 O py 9 0.178637 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.414232D-01 + MO Center= -1.2D-01, -5.0D-02, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.272805 2 H s 9 -1.272634 1 O pz - 6 0.899170 1 O s 8 0.638881 1 O py - 16 -0.616269 2 H s 5 0.610546 1 O pz - 7 0.484838 1 O px 3 -0.264520 1 O px - 2 0.257286 1 O s 19 0.251154 3 H s - - Vector 9 Occ=0.000000D+00 E= 8.078442D-01 - MO Center= -9.2D-04, -5.4D-03, 3.3D-03, r^2= 1.2D+00 + 9 1.302753 1 O pz 17 1.203219 2 H s + 6 -0.824608 1 O s 5 -0.644297 1 O pz + 16 0.570232 2 H s 7 -0.492891 1 O px + 8 -0.480598 1 O py 19 -0.281682 3 H s + 3 0.263094 1 O px 2 -0.254175 1 O s + + Vector 9 Occ=0.000000D+00 E= 8.087666D-01 + MO Center= -1.1D-03, -6.0D-03, 3.6D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.963931 1 O px 3 0.864319 1 O px - 9 -0.410255 1 O pz 5 0.367859 1 O pz - - Vector 10 Occ=0.000000D+00 E= 8.728522D-01 - MO Center= -5.5D-02, 1.9D-01, 9.1D-02, r^2= 1.3D+00 + 7 0.974994 1 O px 3 -0.875658 1 O px + 9 0.387432 1 O pz 5 -0.347960 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.924636D-01 + MO Center= -3.4D-02, 1.5D-01, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.792470 1 O py 17 -1.360630 2 H s - 19 1.083630 3 H s 18 0.910613 3 H s - 6 0.387536 1 O s 16 -0.377858 2 H s - 4 -0.290834 1 O py 7 -0.250647 1 O px - 5 -0.234762 1 O pz 9 0.214473 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166808D+00 - MO Center= 1.5D-01, -6.3D-01, -2.2D-01, r^2= 1.0D+00 + 8 1.908741 1 O py 17 -1.387092 2 H s + 19 1.073202 3 H s 18 0.923861 3 H s + 16 -0.375082 2 H s 4 -0.316299 1 O py + 6 0.315124 1 O s 5 -0.177437 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.137684D+00 + MO Center= 8.3D-02, -5.0D-01, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.904100 1 O s 19 1.871382 3 H s - 8 1.078801 1 O py 2 0.936002 1 O s - 4 -0.830764 1 O py 17 -0.628716 2 H s - 18 -0.601786 3 H s 15 0.328454 1 O dzz - 10 0.308971 1 O dxx 14 -0.292693 1 O dyz - - Vector 12 Occ=0.000000D+00 E= 1.260365D+00 - MO Center= 1.2D-01, 2.1D-01, -3.2D-01, r^2= 1.5D+00 + 19 1.618259 3 H s 17 -1.449492 2 H s + 8 1.153155 1 O py 4 -0.831152 1 O py + 18 -0.779356 3 H s 2 0.387024 1 O s + 9 -0.324417 1 O pz 13 -0.267021 1 O dyy + 15 0.237139 1 O dzz 10 0.223199 1 O dxx + + Vector 12 Occ=0.000000D+00 E= 1.233513D+00 + MO Center= 1.1D-01, -2.4D-02, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.076665 1 O s 17 -2.613492 2 H s - 2 -1.364024 1 O s 9 -0.882849 1 O pz - 13 -0.670400 1 O dyy 18 -0.552486 3 H s - 16 -0.483327 2 H s 8 0.471278 1 O py - 7 0.333845 1 O px 15 -0.273218 1 O dzz - - Vector 13 Occ=0.000000D+00 E= 1.553820D+00 - MO Center= 1.1D-02, 1.1D-01, -4.9D-02, r^2= 7.1D-01 + 6 5.270365 1 O s 17 -2.071602 2 H s + 2 -1.551784 1 O s 19 -0.773673 3 H s + 9 -0.733029 1 O pz 13 -0.609712 1 O dyy + 16 -0.522824 2 H s 15 -0.376109 1 O dzz + 7 0.292266 1 O px 10 -0.278787 1 O dxx + + Vector 13 Occ=0.000000D+00 E= 1.540269D+00 + MO Center= 4.5D-02, 1.6D-01, -1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.316189 1 O s 14 -1.096198 1 O dyz - 17 -0.998986 2 H s 2 -0.585967 1 O s - 13 0.564664 1 O dyy 15 -0.454080 1 O dzz - 10 -0.385073 1 O dxx 8 0.340854 1 O py - 11 0.307858 1 O dxy 9 -0.252120 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.610987D+00 - MO Center= 1.2D-02, 3.1D-02, -3.4D-02, r^2= 6.7D-01 + 6 2.017375 1 O s 17 -1.418488 2 H s + 14 -1.288475 1 O dyz 2 -0.863817 1 O s + 11 0.448482 1 O dxy 8 0.434559 1 O py + 10 -0.403204 1 O dxx 9 -0.393832 1 O pz + 4 -0.272251 1 O py 15 -0.218917 1 O dzz + + Vector 14 Occ=0.000000D+00 E= 1.614894D+00 + MO Center= 2.7D-04, 5.4D-03, -1.4D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.101549 1 O dxz 6 0.851734 1 O s - 17 -0.747332 2 H s 15 0.558774 1 O dzz - 2 -0.540120 1 O s 10 -0.526504 1 O dxx - 8 0.286675 1 O py 16 0.261296 2 H s - 14 -0.241478 1 O dyz 5 0.235382 1 O pz - - Vector 15 Occ=0.000000D+00 E= 1.628428D+00 - MO Center= -4.7D-04, 8.5D-03, -6.6D-04, r^2= 6.1D-01 + 11 1.559234 1 O dxy 14 0.597467 1 O dyz + 12 -0.367105 1 O dxz 15 -0.158193 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.643264D+00 + MO Center= -3.6D-03, 9.9D-03, 7.7D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.572969 1 O dxy 14 0.661857 1 O dyz - 12 -0.160611 1 O dxz - + 12 1.111481 1 O dxz 15 -0.645967 1 O dzz + 10 0.510976 1 O dxx 6 -0.435038 1 O s + 17 0.406028 2 H s 2 0.325203 1 O s + 14 -0.259051 1 O dyz 13 0.246644 1 O dyy + 16 -0.185079 2 H s 8 -0.178488 1 O py + center of mass -------------- - x = 0.03277053 y = -0.03811067 z = -0.06903612 + x = 0.02523622 y = -0.04601637 z = -0.05753614 moments of inertia (a.u.) ------------------ - 2.316990950281 0.273046216636 0.318332234539 - 0.273046216636 0.844904739552 -0.300655324560 - 0.318332234539 -0.300655324560 1.791606597016 - + 2.493159805831 0.144815768176 0.210937675797 + 0.144815768176 0.608111182474 -0.107956404185 + 0.210937675797 -0.107956404185 2.067625701848 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.236444 -0.107272 -0.107272 0.450989 + 1 0 1 0 -0.334364 0.243991 0.243991 -0.822346 + 1 0 0 1 -0.551633 0.238290 0.238290 -1.028212 + + 2 2 0 0 -4.626405 -2.364183 -2.364183 0.101961 + 2 1 1 0 -0.047610 0.058417 0.058417 -0.164444 + 2 1 0 1 -0.225042 0.005103 0.005103 -0.235248 + 2 0 2 0 -3.316512 -2.657673 -2.657673 1.998834 + 2 0 1 1 -0.062102 -0.108267 -0.108267 0.154433 + 2 0 0 2 -4.143899 -2.357934 -2.357934 0.571969 + - 1 1 0 0 0.290462 -0.147586 -0.147586 0.585633 - 1 0 1 0 -0.257293 0.211886 0.211886 -0.681065 - 1 0 0 1 -0.628718 0.302504 0.302504 -1.233725 + Parallel integral file used 3 records with 0 large values - 2 2 0 0 -4.577155 -2.377433 -2.377433 0.177711 - 2 1 1 0 -0.131353 0.080946 0.080946 -0.293245 - 2 1 0 1 -0.297615 0.029338 0.029338 -0.356290 - 2 0 2 0 -3.487883 -2.566508 -2.566508 1.645132 - 2 0 1 1 0.052177 -0.146581 -0.146581 0.345339 - 2 0 0 2 -4.027126 -2.396061 -2.396061 0.764997 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.38893720762974 3.954913450487988E-002 + Line search: + step= 0.50 grad=-1.1D-01 hess= 1.0D-01 energy= -74.579988 mode=accept + new step= 0.50 predicted energy= -74.579988 + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.21397722 -1.32241034 -0.36686675 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + - Parallel integral file used 8 records with 0 large values + Effective nuclear repulsion energy (a.u.) 15.5785991613 + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4509893871 -0.8223456888 -1.0282124012 + + + NWChem DFT Module + ----------------- + + + The DFT is already converged + Total DFT energy = -74.619537045330 + + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -1322,36 +2947,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.348621 -1.181130 -0.572380 -0.145653 0.592199 0.218515 - + 3 H 0.213977 -1.322410 -0.366867 -0.074582 0.528542 0.119097 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.01 | 0.01 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.358021542560484 - 1.6832497005490523E-002 - spring forces : -0.1489484532778365 - 0.5046383231326124 0.2445495066481546 - spring deriv : -0.5802154256048442 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.38893720762974 3.954913450487988E-002 + spring forces : -0.137015093875585 0.846773217877046 + 0.234914179295364 + spring deriv : -0.889372076297428 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -74.57175409 -1.1D+00 0.08756 0.03047 0.15210 0.26344 3.1 +@ 4 -74.57998791 -3.0D-02 0.31823 0.11479 0.05913 0.13132 3.0 - + Restricting overall step due to uphill motion. alpha= 0.90 + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1369,12 +2994,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1387,7 +3012,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1402,7 +3027,637 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6106979835 -9.03D+01 7.41D-04 2.89D-04 1.1 + d= 0,ls=0.0,diis 2 -74.6107201530 -2.22D-05 3.33D-04 1.31D-04 1.2 + d= 0,ls=0.0,diis 3 -74.6107291568 -9.00D-06 1.02D-04 1.88D-05 1.2 + d= 0,ls=0.0,diis 4 -74.6107306056 -1.45D-06 1.31D-05 1.87D-07 1.2 + d= 0,ls=0.0,diis 5 -74.6107306221 -1.64D-08 7.41D-07 3.30D-10 1.2 + + + Total DFT energy = -74.610730622053 + One electron energy = -132.210232598209 + Coulomb energy = 51.260214148358 + Exchange-Corr. energy = -9.308079738187 + Nuclear repulsion energy = 15.647367565985 + + Numeric. integr. density = 9.999999272903 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859157D+01 + MO Center= 1.2D-04, 1.4D-04, -3.3D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989570 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.131393D+00 + MO Center= 9.2D-02, 1.4D-02, -2.3D-01, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.426055 1 O s 16 0.335175 2 H s + 5 -0.231986 1 O pz 1 -0.229623 1 O s + 18 0.168717 3 H s 6 0.155621 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.327798D-01 + MO Center= 3.9D-02, -2.1D-01, -6.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.567902 1 O py 16 0.274855 2 H s + 18 -0.275072 3 H s 5 -0.188654 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.404432D-01 + MO Center= -8.5D-02, 7.5D-02, 2.0D-01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.526313 1 O pz 6 0.375688 1 O s + 9 0.318450 1 O pz 3 -0.220268 1 O px + 4 0.196899 1 O py 2 0.188312 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.797520D-01 + MO Center= 1.1D-02, -6.4D-03, -2.7D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618280 1 O px 7 0.446437 1 O px + 5 0.246451 1 O pz 9 0.177953 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.130197D-01 + MO Center= 2.3D-01, -5.3D-01, -5.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.888853 1 O s 19 -1.372182 3 H s + 17 -1.066325 2 H s 8 -0.263310 1 O py + 9 -0.163147 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.163119D-01 + MO Center= 2.2D-01, 3.3D-02, -5.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.746869 2 H s 19 -1.918482 3 H s + 6 -0.888086 1 O s 8 -0.741788 1 O py + 4 -0.290778 1 O py 9 0.177354 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.413859D-01 + MO Center= -1.2D-01, -4.6D-02, 3.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.303983 1 O pz 17 1.199130 2 H s + 6 -0.827135 1 O s 5 -0.644854 1 O pz + 16 0.567910 2 H s 7 -0.495000 1 O px + 8 -0.465701 1 O py 19 -0.278656 3 H s + 3 0.264340 1 O px 2 -0.254469 1 O s + + Vector 9 Occ=0.000000D+00 E= 8.085822D-01 + MO Center= -1.1D-03, -5.9D-03, 3.6D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.974662 1 O px 3 -0.875035 1 O px + 9 0.388507 1 O pz 5 -0.348795 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.929862D-01 + MO Center= -3.6D-02, 1.5D-01, 6.9D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.944532 1 O py 17 -1.441954 2 H s + 19 1.140248 3 H s 18 0.911710 3 H s + 16 -0.386673 2 H s 4 -0.325027 1 O py + 6 0.310545 1 O s 5 -0.171655 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.149871D+00 + MO Center= 8.4D-02, -4.9D-01, -1.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.598996 3 H s 17 -1.448102 2 H s + 8 1.123560 1 O py 4 -0.826710 1 O py + 18 -0.788666 3 H s 2 0.378014 1 O s + 9 -0.325837 1 O pz 13 -0.283624 1 O dyy + 15 0.241419 1 O dzz 6 0.226506 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.233862D+00 + MO Center= 1.1D-01, -3.2D-02, -2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.278292 1 O s 17 -2.049798 2 H s + 2 -1.556320 1 O s 19 -0.804825 3 H s + 9 -0.730153 1 O pz 13 -0.606374 1 O dyy + 16 -0.520208 2 H s 15 -0.377581 1 O dzz + 7 0.292853 1 O px 10 -0.280737 1 O dxx + + Vector 13 Occ=0.000000D+00 E= 1.539561D+00 + MO Center= 4.4D-02, 1.6D-01, -1.3D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.004721 1 O s 17 -1.412512 2 H s + 14 -1.286779 1 O dyz 2 -0.859129 1 O s + 11 0.446596 1 O dxy 8 0.434091 1 O py + 10 -0.403436 1 O dxx 9 -0.391308 1 O pz + 4 -0.271349 1 O py 15 -0.225657 1 O dzz + + Vector 14 Occ=0.000000D+00 E= 1.614292D+00 + MO Center= 2.6D-04, 5.6D-03, -1.4D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.561007 1 O dxy 14 0.600044 1 O dyz + 12 -0.359632 1 O dxz 15 -0.154782 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.642211D+00 + MO Center= -3.2D-03, 1.0D-02, 6.6D-03, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.114644 1 O dxz 15 -0.642804 1 O dzz + 10 0.512647 1 O dxx 6 -0.447708 1 O s + 17 0.414229 2 H s 2 0.332898 1 O s + 14 -0.247881 1 O dyz 13 0.244911 1 O dyy + 16 -0.186360 2 H s 8 -0.179813 1 O py + + + center of mass + -------------- + x = 0.02534845 y = -0.04509105 z = -0.05757408 + + moments of inertia (a.u.) + ------------------ + 2.451299838483 0.144218892772 0.211693218846 + 0.144218892772 0.609301213397 -0.103662743128 + 0.211693218846 -0.103662743128 2.026109457946 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.237667 -0.107664 -0.107664 0.452995 + 1 0 1 0 -0.328757 0.238526 0.238526 -0.805810 + 1 0 0 1 -0.552364 0.238263 0.238263 -1.028890 + + 2 2 0 0 -4.618793 -2.360808 -2.360808 0.102823 + 2 1 1 0 -0.048735 0.057395 0.057395 -0.163525 + 2 1 0 1 -0.226004 0.005063 0.005063 -0.236130 + 2 0 2 0 -3.328382 -2.641877 -2.641877 1.955372 + 2 0 1 1 -0.062343 -0.105797 -0.105797 0.149252 + 2 0 0 2 -4.136167 -2.354317 -2.354317 0.572467 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37369773938179 2.715678394993016E-002 + Line search: + step= 0.90 grad=-5.6D-03 hess= 1.8D-03 energy= -74.583574 mode=downhill + new step= 1.55 predicted energy= -74.584332 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.21742213 -1.29400908 -0.36803119 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6975567855 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4544342976 -0.7939444278 -1.0293768425 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6040186469 -9.03D+01 5.38D-04 1.52D-04 1.2 + d= 0,ls=0.0,diis 2 -74.6040302241 -1.16D-05 2.41D-04 6.86D-05 1.3 + d= 0,ls=0.0,diis 3 -74.6040349402 -4.72D-06 7.38D-05 9.78D-06 1.3 + d= 0,ls=0.0,diis 4 -74.6040356937 -7.54D-07 9.33D-06 9.56D-08 1.3 + + + Total DFT energy = -74.604035693706 + One electron energy = -132.285896184745 + Coulomb energy = 51.296763068468 + Exchange-Corr. energy = -9.312459362958 + Nuclear repulsion energy = 15.697556785528 + + Numeric. integr. density = 9.999999374085 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859131D+01 + MO Center= 1.2D-04, 1.4D-04, -3.3D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989562 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.133376D+00 + MO Center= 9.3D-02, 1.2D-02, -2.3D-01, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.425968 1 O s 16 0.334318 2 H s + 5 -0.232097 1 O pz 1 -0.229699 1 O s + 18 0.171173 3 H s 6 0.154333 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.341580D-01 + MO Center= 3.9D-02, -2.0D-01, -7.0D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.569426 1 O py 16 0.275825 2 H s + 18 -0.275400 3 H s 5 -0.188153 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.411494D-01 + MO Center= -8.6D-02, 7.5D-02, 2.1D-01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.526378 1 O pz 6 0.376233 1 O s + 9 0.317956 1 O pz 3 -0.220943 1 O px + 4 0.195789 1 O py 2 0.188901 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.802666D-01 + MO Center= 1.1D-02, -6.5D-03, -2.7D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618250 1 O px 7 0.446042 1 O px + 5 0.246997 1 O pz 9 0.178198 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.135931D-01 + MO Center= 2.3D-01, -5.2D-01, -5.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.898727 1 O s 19 -1.368764 3 H s + 17 -1.078360 2 H s 8 -0.257219 1 O py + 9 -0.163557 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.169464D-01 + MO Center= 2.2D-01, 2.4D-02, -5.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.750445 2 H s 19 -1.944363 3 H s + 6 -0.867910 1 O s 8 -0.744832 1 O py + 4 -0.290720 1 O py 9 0.176469 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.413389D-01 + MO Center= -1.2D-01, -4.4D-02, 3.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.304766 1 O pz 17 1.195681 2 H s + 6 -0.829150 1 O s 5 -0.645195 1 O pz + 16 0.566132 2 H s 7 -0.496539 1 O px + 8 -0.454574 1 O py 19 -0.275684 3 H s + 3 0.265225 1 O px 2 -0.254628 1 O s + + Vector 9 Occ=0.000000D+00 E= 8.084469D-01 + MO Center= -1.1D-03, -5.8D-03, 3.6D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.974422 1 O px 3 -0.874575 1 O px + 9 0.389291 1 O pz 5 -0.349401 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.932955D-01 + MO Center= -3.7D-02, 1.5D-01, 7.1D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.968722 1 O py 17 -1.480233 2 H s + 19 1.187122 3 H s 18 0.903467 3 H s + 16 -0.394680 2 H s 4 -0.330583 1 O py + 6 0.306932 1 O s 5 -0.167387 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.158731D+00 + MO Center= 8.4D-02, -4.8D-01, -1.5D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.584062 3 H s 17 -1.450949 2 H s + 8 1.103770 1 O py 4 -0.823348 1 O py + 18 -0.794229 3 H s 2 0.368877 1 O s + 9 -0.327887 1 O pz 13 -0.296469 1 O dyy + 6 0.253186 1 O s 15 0.243823 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.234133D+00 + MO Center= 1.1D-01, -3.9D-02, -2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.283736 1 O s 17 -2.031947 2 H s + 2 -1.560096 1 O s 19 -0.829602 3 H s + 9 -0.727629 1 O pz 13 -0.603389 1 O dyy + 16 -0.518118 2 H s 15 -0.379066 1 O dzz + 7 0.293204 1 O px 10 -0.282529 1 O dxx + + Vector 13 Occ=0.000000D+00 E= 1.539073D+00 + MO Center= 4.3D-02, 1.6D-01, -1.3D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.995211 1 O s 17 -1.407940 2 H s + 14 -1.285396 1 O dyz 2 -0.855661 1 O s + 11 0.445119 1 O dxy 8 0.433644 1 O py + 10 -0.403640 1 O dxx 9 -0.389392 1 O pz + 4 -0.270634 1 O py 15 -0.230550 1 O dzz + + Vector 14 Occ=0.000000D+00 E= 1.613886D+00 + MO Center= 2.5D-04, 5.7D-03, -1.4D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.562179 1 O dxy 14 0.601892 1 O dyz + 12 -0.354368 1 O dxz 15 -0.152360 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.641466D+00 + MO Center= -2.9D-03, 1.0D-02, 5.9D-03, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.116906 1 O dxz 15 -0.640433 1 O dzz + 10 0.513896 1 O dxx 6 -0.456925 1 O s + 17 0.420077 2 H s 2 0.338500 1 O s + 13 0.243515 1 O dyy 14 -0.239870 1 O dyz + 16 -0.187258 2 H s 8 -0.180675 1 O py + + + center of mass + -------------- + x = 0.02542898 y = -0.04442711 z = -0.05760130 + + moments of inertia (a.u.) + ------------------ + 2.421584853014 0.143751722218 0.212236944636 + 0.143751722218 0.610160362593 -0.100568730058 + 0.212236944636 -0.100568730058 1.996645285442 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.238548 -0.107943 -0.107943 0.454434 + 1 0 1 0 -0.324719 0.234613 0.234613 -0.793944 + 1 0 0 1 -0.552889 0.238244 0.238244 -1.029377 + + 2 2 0 0 -4.613301 -2.358374 -2.358374 0.103447 + 2 1 1 0 -0.049540 0.056642 0.056642 -0.162825 + 2 1 0 1 -0.226706 0.005029 0.005029 -0.236765 + 2 0 2 0 -3.336744 -2.630634 -2.630634 1.924524 + 2 0 1 1 -0.062512 -0.104016 -0.104016 0.145520 + 2 0 0 2 -4.130594 -2.351710 -2.351710 0.572825 + + + Parallel integral file used 3 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.217422 -1.294009 -0.368031 -0.087636 0.594159 0.138459 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36278348743351 1.970883147156870E-002 + spring forces : -0.100166457412409 0.596150477481316 + 0.169552111280340 + spring deriv : -0.627834874335103 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -74.58432686 -4.3D-03 0.03109 0.01119 0.00954 0.02840 3.3 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1424,7 +3679,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -1433,242 +3688,240 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.5843603797 -9.04D+01 5.21D-03 9.13D-03 1.4 - d= 0,ls=0.0,diis 2 -74.5853846444 -1.02D-03 9.73D-04 6.46D-04 1.4 - d= 0,ls=0.0,diis 3 -74.5854068721 -2.22D-05 4.59D-04 3.74D-04 1.4 - d= 0,ls=0.0,diis 4 -74.5854349904 -2.81D-05 7.63D-05 7.20D-06 1.5 - d= 0,ls=0.0,diis 5 -74.5854356124 -6.22D-07 2.61D-06 4.60D-09 1.5 + d= 0,ls=0.0,diis 1 -74.6054269278 -9.03D+01 2.25D-03 1.54D-03 1.4 + d= 0,ls=0.0,diis 2 -74.6056211707 -1.94D-04 1.99D-04 2.79D-05 1.4 + d= 0,ls=0.0,diis 3 -74.6056232203 -2.05D-06 5.95D-05 4.46D-06 1.4 + d= 0,ls=0.0,diis 4 -74.6056235650 -3.45D-07 1.29D-05 3.24D-07 1.4 + d= 0,ls=0.0,diis 5 -74.6056235904 -2.55D-08 7.38D-07 5.36D-10 1.4 - Total DFT energy = -74.585435612413 - One electron energy = -132.449980094136 - Coulomb energy = 51.370402616633 - Exchange-Corr. energy = -9.321362907421 - Nuclear repulsion energy = 15.815504772511 + Total DFT energy = -74.605623590426 + One electron energy = -132.277232849271 + Coulomb energy = 51.294280943350 + Exchange-Corr. energy = -9.312096813645 + Nuclear repulsion energy = 15.689425129139 - Numeric. integr. density = 10.000000783525 + Numeric. integr. density = 9.999998296141 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859206D+01 - MO Center= 1.3D-04, 1.3D-04, -3.4D-04, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.859085D+01 + MO Center= 1.2D-04, 1.3D-04, -3.3D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.989583 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.148240D+00 - MO Center= 1.0D-01, 8.0D-03, -2.4D-01, r^2= 3.4D-01 + 1 0.989547 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.129157D+00 + MO Center= 8.8D-02, 1.3D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.424046 1 O s 16 -0.331332 2 H s - 5 0.238980 1 O pz 1 0.227984 1 O s - 18 -0.179096 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.225934D-01 - MO Center= 5.0D-02, -1.9D-01, -8.3D-02, r^2= 4.7D-01 + 2 0.426558 1 O s 16 0.334977 2 H s + 1 -0.230439 1 O s 5 -0.230084 1 O pz + 18 0.169633 3 H s 6 0.158781 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.397563D-01 + MO Center= 3.1D-02, -2.1D-01, -6.6D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.579732 1 O py 16 -0.277095 2 H s - 18 0.273355 3 H s 5 0.172602 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.494001D-01 - MO Center= -9.6D-02, 6.8D-02, 2.1D-01, r^2= 4.8D-01 + 4 0.566142 1 O py 16 0.276130 2 H s + 18 -0.276600 3 H s 5 -0.192212 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.382858D-01 + MO Center= -7.9D-02, 7.7D-02, 2.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.522929 1 O pz 6 -0.393231 1 O s - 9 -0.309450 1 O pz 3 0.233959 1 O px - 2 -0.198706 1 O s 4 -0.168730 1 O py - - Vector 5 Occ=2.000000D+00 E=-2.820634D-01 - MO Center= 1.3D-02, -5.9D-03, -2.9D-02, r^2= 5.7D-01 + 5 0.530551 1 O pz 6 0.369324 1 O s + 9 0.322783 1 O pz 3 -0.207749 1 O px + 4 0.206467 1 O py 2 0.185222 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.799607D-01 + MO Center= 1.0D-02, -6.7D-03, -2.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.613198 1 O px 7 0.441227 1 O px - 5 0.258018 1 O pz 9 0.185657 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.117394D-01 - MO Center= 2.7D-01, -4.7D-01, -5.6D-01, r^2= 2.3D+00 + 3 0.622796 1 O px 7 0.449487 1 O px + 5 0.236845 1 O pz 9 0.170937 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.147404D-01 + MO Center= 2.0D-01, -5.3D-01, -4.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.897581 1 O s 19 -1.349666 3 H s - 17 -1.091660 2 H s 8 -0.240343 1 O py - 9 -0.177896 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.207887D-01 - MO Center= 2.3D-01, 2.3D-02, -5.6D-01, r^2= 2.8D+00 + 6 1.906064 1 O s 19 -1.374803 3 H s + 17 -1.080369 2 H s 8 -0.259473 1 O py + 9 -0.159113 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.158349D-01 + MO Center= 2.1D-01, 2.0D-02, -5.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.814550 2 H s 19 2.049046 3 H s - 6 0.842345 1 O s 8 0.753739 1 O py - 4 0.294378 1 O py 9 -0.151338 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.352604D-01 - MO Center= -1.3D-01, -6.6D-02, 3.2D-01, r^2= 1.3D+00 + 17 2.730031 2 H s 19 -1.922297 3 H s + 6 -0.864329 1 O s 8 -0.742846 1 O py + 4 -0.288871 1 O py 9 0.183576 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.438509D-01 + MO Center= -1.2D-01, -3.2D-02, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.295523 1 O pz 17 1.226389 2 H s - 6 -0.859450 1 O s 5 -0.629806 1 O pz - 16 0.584486 2 H s 8 -0.518148 1 O py - 7 -0.502365 1 O px 3 0.273309 1 O px - 19 -0.264376 3 H s 2 -0.257809 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.079915D-01 - MO Center= -1.0D-03, -5.4D-03, 3.5D-03, r^2= 1.2D+00 + 9 1.311106 1 O pz 17 1.177785 2 H s + 6 -0.818865 1 O s 5 -0.654982 1 O pz + 16 0.556403 2 H s 7 -0.486571 1 O px + 8 -0.415205 1 O py 19 -0.276303 3 H s + 2 -0.252935 1 O s 3 0.253526 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085031D-01 + MO Center= -1.2D-03, -5.8D-03, 3.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.966004 1 O px 3 0.866220 1 O px - 9 -0.406470 1 O pz 5 0.364483 1 O pz - - Vector 10 Occ=0.000000D+00 E= 8.842085D-01 - MO Center= -4.8D-02, 1.7D-01, 8.1D-02, r^2= 1.3D+00 + 7 0.981607 1 O px 3 -0.881144 1 O px + 9 0.373299 1 O pz 5 -0.335094 1 O pz + + Vector 10 Occ=0.000000D+00 E= 8.976591D-01 + MO Center= -3.1D-02, 1.5D-01, 7.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.939818 1 O py 17 -1.496713 2 H s - 19 1.221895 3 H s 18 0.894676 3 H s - 16 -0.404482 2 H s 6 0.339521 1 O s - 4 -0.322255 1 O py 5 -0.189290 1 O pz - 7 -0.172115 1 O px - - Vector 11 Occ=0.000000D+00 E= 1.182185D+00 - MO Center= 1.2D-01, -5.9D-01, -1.6D-01, r^2= 9.4D-01 + 8 1.996431 1 O py 17 -1.501259 2 H s + 19 1.209821 3 H s 18 0.901990 3 H s + 16 -0.395162 2 H s 4 -0.337418 1 O py + 6 0.282833 1 O s 5 -0.154465 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.153323D+00 + MO Center= 6.7D-02, -4.2D-01, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.770824 3 H s 8 -1.083977 1 O py - 6 1.034616 1 O s 17 0.970688 2 H s - 4 0.842827 1 O py 2 -0.715426 1 O s - 18 0.708236 3 H s 15 -0.317735 1 O dzz - 10 -0.289048 1 O dxx 14 0.250685 1 O dyz - - Vector 12 Occ=0.000000D+00 E= 1.243352D+00 - MO Center= 1.2D-01, 1.1D-01, -3.1D-01, r^2= 1.6D+00 + 17 1.588128 2 H s 19 -1.492429 3 H s + 8 -1.084073 1 O py 18 0.812180 3 H s + 4 0.801230 1 O py 6 -0.687379 1 O s + 9 0.389740 1 O pz 13 0.349792 1 O dyy + 16 0.256419 2 H s 2 -0.247918 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.232341D+00 + MO Center= 1.0D-01, -1.0D-01, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -5.260284 1 O s 17 2.360349 2 H s - 2 1.462052 1 O s 9 0.826344 1 O pz - 13 0.673151 1 O dyy 16 0.519233 2 H s - 19 0.435235 3 H s 18 0.423383 3 H s - 7 -0.329247 1 O px 15 0.306214 1 O dzz - - Vector 13 Occ=0.000000D+00 E= 1.543765D+00 - MO Center= 3.0D-02, 1.4D-01, -9.9D-02, r^2= 7.7D-01 + 6 5.221118 1 O s 17 -1.892148 2 H s + 2 -1.575380 1 O s 19 -0.958529 3 H s + 9 -0.679929 1 O pz 13 -0.563507 1 O dyy + 16 -0.506365 2 H s 15 -0.403224 1 O dzz + 10 -0.304408 1 O dxx 14 0.295535 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.537182D+00 + MO Center= 4.8D-02, 1.7D-01, -1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.736837 1 O s 17 1.264905 2 H s - 14 1.232299 1 O dyz 2 0.760124 1 O s - 10 0.413171 1 O dxx 8 -0.408020 1 O py - 11 -0.393165 1 O dxy 13 -0.371923 1 O dyy - 9 0.336305 1 O pz 15 0.319452 1 O dzz - - Vector 14 Occ=0.000000D+00 E= 1.619343D+00 - MO Center= -4.4D-05, 6.7D-03, -1.2D-03, r^2= 6.1D-01 + 6 2.076978 1 O s 17 -1.450199 2 H s + 14 -1.296751 1 O dyz 2 -0.884299 1 O s + 11 0.459656 1 O dxy 8 0.438820 1 O py + 9 -0.405765 1 O pz 10 -0.392323 1 O dxx + 4 -0.274253 1 O py 5 0.206479 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.611326D+00 + MO Center= 3.9D-04, 5.5D-03, -1.4D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.565295 1 O dxy 14 0.635667 1 O dyz - 12 -0.287001 1 O dxz - - Vector 15 Occ=0.000000D+00 E= 1.627518D+00 - MO Center= 1.7D-03, 1.5D-02, -7.1D-03, r^2= 6.5D-01 + 11 1.564800 1 O dxy 14 0.582040 1 O dyz + 12 -0.366399 1 O dxz 15 -0.155246 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.646567D+00 + MO Center= -3.7D-03, 9.5D-03, 9.1D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.145713 1 O dxz 15 0.611775 1 O dzz - 6 0.607479 1 O s 17 -0.541238 2 H s - 10 -0.499939 1 O dxx 2 -0.420040 1 O s - 13 -0.259939 1 O dyy 8 0.217790 1 O py - 16 0.216190 2 H s 5 0.198028 1 O pz - + 12 1.074758 1 O dxz 15 -0.657235 1 O dzz + 10 0.537394 1 O dxx 6 -0.411738 1 O s + 17 0.382557 2 H s 2 0.313328 1 O s + 14 -0.312668 1 O dyz 13 0.227596 1 O dyy + 16 -0.176923 2 H s 8 -0.168396 1 O py + center of mass -------------- - x = 0.02950935 y = -0.04084842 z = -0.06212020 + x = 0.02263204 y = -0.04528525 z = -0.05606066 moments of inertia (a.u.) ------------------ - 2.321130244555 0.218771372492 0.256278879652 - 0.218771372492 0.700173558969 -0.177347333021 - 0.256278879652 -0.177347333021 1.872733362240 - + 2.443928552755 0.083042777028 0.192581126239 + 0.083042777028 0.576687932710 -0.070291685574 + 0.192581126239 -0.070291685574 2.018529184095 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.216298 -0.094076 -0.094076 0.404451 + 1 0 1 0 -0.335019 0.237131 0.237131 -0.809280 + 1 0 0 1 -0.543234 0.229305 0.229305 -1.001844 + + 2 2 0 0 -4.623875 -2.354043 -2.354043 0.084211 + 2 1 1 0 -0.010331 0.045191 0.045191 -0.100714 + 2 1 0 1 -0.212489 0.000635 0.000635 -0.213760 + 2 0 2 0 -3.315673 -2.640060 -2.640060 1.964448 + 2 0 1 1 -0.078718 -0.096916 -0.096916 0.115115 + 2 0 0 2 -4.140233 -2.346775 -2.346775 0.553317 + - 1 1 0 0 0.269504 -0.128924 -0.128924 0.527353 - 1 0 1 0 -0.291033 0.219479 0.219479 -0.729991 - 1 0 0 1 -0.583421 0.263356 0.263356 -1.110133 + Parallel integral file used 3 records with 0 large values - 2 2 0 0 -4.584574 -2.362523 -2.362523 0.140473 - 2 1 1 0 -0.099992 0.069311 0.069311 -0.238614 - 2 1 0 1 -0.257785 0.014632 0.014632 -0.287048 - 2 0 2 0 -3.408309 -2.585705 -2.585705 1.763101 - 2 0 1 1 -0.015932 -0.118625 -0.118625 0.221318 - 2 0 0 2 -4.085525 -2.362157 -2.362157 0.638788 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.341172748770277 - 8.4759762065018639E-003 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36321635259552 1.998153617740810E-002 Line search: - step= 1.00 grad=-7.7D-03 hess= 2.5D-03 energy= -74.576960 mode=downhill - new step= 1.55 predicted energy= -74.577702 + step= 1.00 grad=-1.5D-03 hess= 1.4D-04 energy= -74.585642 mode=restrict + new step= 4.00 predicted energy= -74.587948 -------- - Step 2 + Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.25851849 -1.25677051 -0.38130155 - + 3 H 1.0000 0.01748872 -1.35535175 -0.25790152 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 15.8158827617 + Effective nuclear repulsion energy (a.u.) 15.5983529965 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4955306629 -0.7567058643 -1.0426471975 - - + 0.2545008941 -0.8552871031 -0.9192471653 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1686,12 +3939,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1704,7 +3957,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1719,7 +3972,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1733,15 +3986,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -1750,200 +4003,201 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.5866468365 -9.04D+01 2.81D-03 2.68D-03 1.6 - d= 0,ls=0.0,diis 2 -74.5869565198 -3.10D-04 3.64D-04 9.23D-05 1.6 - d= 0,ls=0.0,diis 3 -74.5869610464 -4.53D-06 1.61D-04 3.91D-05 1.6 - d= 0,ls=0.0,diis 4 -74.5869638331 -2.79D-06 3.90D-05 2.51D-06 1.6 - d= 0,ls=0.0,diis 5 -74.5869640399 -2.07D-07 1.23D-06 1.05D-09 1.7 + d= 0,ls=0.0,diis 1 -74.6161658235 -9.02D+01 6.73D-03 1.39D-02 1.5 + d= 0,ls=0.0,diis 2 -74.6179223249 -1.76D-03 8.32D-04 3.86D-04 1.5 + d= 0,ls=0.0,diis 3 -74.6179372743 -1.49D-05 3.88D-04 2.28D-04 1.5 + d= 0,ls=0.0,diis 4 -74.6179550886 -1.78D-05 7.22D-05 1.02D-05 1.5 + d= 0,ls=0.0,diis 5 -74.6179558863 -7.98D-07 1.34D-06 1.28D-09 1.5 - Total DFT energy = -74.586964039875 - One electron energy = -132.459186451652 - Coulomb energy = 51.378658748603 - Exchange-Corr. energy = -9.322319098515 - Nuclear repulsion energy = 15.815882761689 + Total DFT energy = -74.617955886304 + One electron energy = -132.148489112810 + Coulomb energy = 51.237128479649 + Exchange-Corr. energy = -9.304948249664 + Nuclear repulsion energy = 15.598352996520 - Numeric. integr. density = 10.000000422803 + Numeric. integr. density = 9.999998996454 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859108D+01 - MO Center= 1.3D-04, 1.3D-04, -3.3D-04, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.859004D+01 + MO Center= 1.1D-04, 1.3D-04, -3.2D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989553 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.140605D+00 - MO Center= 9.8D-02, 7.5D-03, -2.3D-01, r^2= 3.4D-01 + 1 0.989516 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.115721D+00 + MO Center= 7.3D-02, 1.8D-02, -2.3D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.425325 1 O s 16 0.332021 2 H s - 5 -0.233291 1 O pz 1 -0.229413 1 O s - 18 0.177469 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.336067D-01 - MO Center= 4.6D-02, -1.9D-01, -7.3D-02, r^2= 4.7D-01 + 2 0.427949 1 O s 16 0.338240 2 H s + 1 -0.232253 1 O s 5 -0.224400 1 O pz + 6 0.172502 1 O s 18 0.161441 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.523933D-01 + MO Center= 5.7D-03, -2.2D-01, -5.2D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.574351 1 O py 16 0.277814 2 H s - 18 -0.275456 3 H s 5 -0.185625 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.444616D-01 - MO Center= -9.3D-02, 7.3D-02, 2.1D-01, r^2= 4.8D-01 + 4 0.552640 1 O py 18 -0.279624 3 H s + 16 0.275841 2 H s 5 -0.204727 1 O pz + 6 -0.150979 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.294521D-01 + MO Center= -5.9D-02, 8.3D-02, 2.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.522577 1 O pz 6 -0.381540 1 O s - 9 -0.313088 1 O pz 3 0.233151 1 O px - 2 -0.192418 1 O s 4 -0.186428 1 O py - - Vector 5 Occ=2.000000D+00 E=-2.816081D-01 - MO Center= 1.2D-02, -6.5D-03, -2.8D-02, r^2= 5.7D-01 + 5 0.541763 1 O pz 6 0.348597 1 O s + 9 0.336996 1 O pz 4 0.235806 1 O py + 2 0.174008 1 O s 3 -0.162956 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.784782D-01 + MO Center= 7.8D-03, -7.1D-03, -2.5D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.613907 1 O px 7 0.441936 1 O px - 5 0.256624 1 O pz 9 0.184737 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.140626D-01 - MO Center= 2.6D-01, -4.9D-01, -5.2D-01, r^2= 2.3D+00 + 3 0.633422 1 O px 7 0.458118 1 O px + 5 0.203853 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.169291D-01 + MO Center= 1.1D-01, -5.8D-01, -4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.914816 1 O s 19 -1.358003 3 H s - 17 -1.101724 2 H s 8 -0.242311 1 O py - 9 -0.165902 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.189920D-01 - MO Center= 2.3D-01, 9.0D-03, -5.4D-01, r^2= 2.8D+00 + 6 1.910068 1 O s 19 -1.398758 3 H s + 17 -1.063473 2 H s 8 -0.272682 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.118995D-01 + MO Center= 1.7D-01, 2.8D-02, -5.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.772824 2 H s 19 2.015024 3 H s - 6 0.826672 1 O s 8 0.751578 1 O py - 4 0.291271 1 O py 9 -0.171917 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.396872D-01 - MO Center= -1.3D-01, -4.5D-02, 3.1D-01, r^2= 1.3D+00 + 17 2.677740 2 H s 19 -1.827253 3 H s + 6 -0.887976 1 O s 8 -0.728813 1 O py + 4 -0.282115 1 O py 9 0.205717 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.508447D-01 + MO Center= -9.3D-02, -6.5D-03, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.301238 1 O pz 17 -1.196899 2 H s - 6 0.840397 1 O s 5 0.638582 1 O pz - 16 -0.567533 2 H s 7 0.508307 1 O px - 8 0.451781 1 O py 3 -0.276992 1 O px - 19 0.266392 3 H s 2 0.255831 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.080948D-01 - MO Center= -1.1D-03, -5.5D-03, 3.7D-03, r^2= 1.2D+00 + 9 1.325358 1 O pz 17 1.128796 2 H s + 6 -0.790670 1 O s 5 -0.681932 1 O pz + 16 0.531050 2 H s 7 -0.441798 1 O px + 8 -0.315687 1 O py 19 -0.280000 3 H s + 2 -0.246212 1 O s 3 0.209975 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.087914D-01 + MO Center= -1.5D-03, -6.2D-03, 3.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.967109 1 O px 3 0.867365 1 O px - 9 -0.404269 1 O pz 5 0.362575 1 O pz - - Vector 10 Occ=0.000000D+00 E= 8.912642D-01 - MO Center= -4.4D-02, 1.6D-01, 7.6D-02, r^2= 1.4D+00 + 7 0.998677 1 O px 3 -0.897124 1 O px + 9 0.321403 1 O pz 5 -0.288721 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.102135D-01 + MO Center= -1.6D-02, 1.2D-01, 6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.999138 1 O py 17 1.548453 2 H s - 19 -1.273724 3 H s 18 -0.888207 3 H s - 16 0.410807 2 H s 4 0.336210 1 O py - 6 -0.309645 1 O s 5 0.163373 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.181094D+00 - MO Center= 1.0D-01, -4.9D-01, -1.5D-01, r^2= 9.5D-01 + 8 2.018225 1 O py 17 -1.491499 2 H s + 19 1.205390 3 H s 18 0.914243 3 H s + 16 -0.377951 2 H s 4 -0.342485 1 O py + 9 -0.209917 1 O pz 6 0.190214 1 O s + 7 0.165110 1 O px + + Vector 11 Occ=0.000000D+00 E= 1.120621D+00 + MO Center= 2.9D-02, -3.3D-01, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.616726 3 H s 17 1.347188 2 H s - 8 -1.075042 1 O py 4 0.827827 1 O py - 18 0.784621 3 H s 2 -0.441045 1 O s - 9 0.285102 1 O pz 13 0.280435 1 O dyy - 15 -0.269555 1 O dzz 10 -0.247027 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.236260D+00 - MO Center= 1.2D-01, -6.9D-03, -2.8D-01, r^2= 1.7D+00 + 17 1.801136 2 H s 6 -1.413006 1 O s + 19 -1.329239 3 H s 8 -1.067816 1 O py + 18 0.812091 3 H s 4 0.744785 1 O py + 9 0.488248 1 O pz 13 0.404269 1 O dyy + 16 0.380875 2 H s 7 -0.208747 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.230730D+00 + MO Center= 5.8D-02, -2.2D-01, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.319815 1 O s 17 -2.092472 2 H s - 2 -1.550157 1 O s 19 -0.781015 3 H s - 9 -0.751095 1 O pz 13 -0.621446 1 O dyy - 16 -0.519528 2 H s 15 -0.364187 1 O dzz - 7 0.314058 1 O px 10 -0.270125 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.539340D+00 - MO Center= 3.8D-02, 1.6D-01, -1.2D-01, r^2= 8.0D-01 + 6 5.002994 1 O s 17 -1.649309 2 H s + 2 -1.572871 1 O s 19 -1.127055 3 H s + 9 -0.570192 1 O pz 16 -0.475144 2 H s + 13 -0.466177 1 O dyy 15 -0.449848 1 O dzz + 10 -0.344529 1 O dxx 14 0.344680 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.533978D+00 + MO Center= 6.1D-02, 1.7D-01, -1.6D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.917336 1 O s 17 1.366984 2 H s - 14 1.272877 1 O dyz 2 0.827694 1 O s - 8 -0.427424 1 O py 11 -0.426085 1 O dxy - 10 0.412708 1 O dxx 9 0.374116 1 O pz - 13 -0.271730 1 O dyy 4 0.265586 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.614628D+00 - MO Center= 9.5D-05, 6.1D-03, -1.4D-03, r^2= 6.1D-01 + 6 2.267187 1 O s 17 -1.540278 2 H s + 14 -1.311883 1 O dyz 2 -0.947795 1 O s + 11 0.463886 1 O dxy 8 0.442110 1 O py + 9 -0.443979 1 O pz 10 -0.359098 1 O dxx + 4 -0.278178 1 O py 12 -0.247868 1 O dxz + + Vector 14 Occ=0.000000D+00 E= 1.604938D+00 + MO Center= 7.5D-04, 5.0D-03, -1.6D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.555962 1 O dxy 14 -0.621931 1 O dyz - 12 0.340986 1 O dxz - - Vector 15 Occ=0.000000D+00 E= 1.636728D+00 - MO Center= -1.6D-03, 1.1D-02, 1.7D-03, r^2= 6.4D-01 + 11 1.544670 1 O dxy 14 0.524222 1 O dyz + 12 -0.411557 1 O dxz 10 0.231649 1 O dxx + 15 -0.156445 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.660991D+00 + MO Center= -4.7D-03, 8.3D-03, 1.6D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.153685 1 O dxz 15 -0.618341 1 O dzz - 6 -0.507980 1 O s 10 0.498337 1 O dxx - 17 0.458037 2 H s 2 0.367645 1 O s - 13 0.248030 1 O dyy 16 -0.195719 2 H s - 8 -0.190375 1 O py 5 -0.179053 1 O pz - + 12 0.911803 1 O dxz 15 -0.701031 1 O dzz + 10 0.609070 1 O dxx 14 -0.501782 1 O dyz + 6 -0.297598 1 O s 17 0.289432 2 H s + 2 0.245875 1 O s 13 0.175578 1 O dyy + center of mass -------------- - x = 0.02772863 y = -0.04234333 z = -0.05834388 + x = 0.01424122 y = -0.04785968 z = -0.05143873 moments of inertia (a.u.) ------------------ - 2.337581748663 0.186845305680 0.228180941258 - 0.186845305680 0.636142214574 -0.105160296734 - 0.228180941258 -0.105160296734 1.921681935003 - + 2.522299363910 -0.107835629774 0.149325534123 + -0.107835629774 0.513449122037 0.025360091644 + 0.149325534123 0.025360091644 2.115389883218 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.147435 -0.053533 -0.053533 0.254501 + 1 0 1 0 -0.363899 0.245694 0.245694 -0.855287 + 1 0 0 1 -0.512772 0.203238 0.203238 -0.919247 + + 2 2 0 0 -4.644882 -2.350682 -2.350682 0.056481 + 2 1 1 0 0.112589 0.008885 0.008885 0.094818 + 2 1 0 1 -0.178755 -0.008749 -0.008749 -0.161257 + 2 0 2 0 -3.265489 -2.676266 -2.676266 2.087043 + 2 0 1 1 -0.133211 -0.076021 -0.076021 0.018832 + 2 0 0 2 -4.172429 -2.338160 -2.338160 0.503891 + - 1 1 0 0 0.257531 -0.119000 -0.119000 0.495531 - 1 0 1 0 -0.308884 0.223911 0.223911 -0.756706 - 1 0 0 1 -0.557792 0.242427 0.242427 -1.042647 - - 2 2 0 0 -4.590443 -2.356725 -2.356725 0.123007 - 2 1 1 0 -0.080588 0.062894 0.062894 -0.206377 - 2 1 0 1 -0.238979 0.008171 0.008171 -0.255320 - 2 0 2 0 -3.370067 -2.599802 -2.599802 1.829537 - 2 0 1 1 -0.057532 -0.103013 -0.103013 0.148493 - 2 0 0 2 -4.114146 -2.348458 -2.348458 0.582769 - - - Parallel integral file used 8 records with 0 large values - - + Parallel integral file used 3 records with 0 large values + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -1956,37 +4210,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.258518 -1.256771 -0.381302 -0.119997 0.657928 0.162919 - + 3 H 0.017489 -1.355352 -0.257902 -0.003153 0.554241 0.093040 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.01 | 0.01 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.338542045238752 - 7.4274462559298319E-003 - spring forces : -7.4437941517172951E-002 - 0.3618751176990696 0.1097921544171854 - spring deriv : -0.3854204523875149 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37978165724179 3.182556416123053E-002 + spring forces : -1.011232019243723E-002 0.783690727001609 + 0.149123668867908 + spring deriv : -0.797816572417878 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -74.57953659 -7.8D-03 0.29605 0.10140 0.07480 0.19108 3.9 +@ 6 -74.58613032 -1.8D-03 0.22945 0.07877 0.07879 0.19993 3.7 - Restricting large step in mode 1 eval= 3.3D-02 step= 1.5D+00 new= 3.0D-01 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2004,12 +4256,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2022,7 +4274,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2037,7 +4289,638 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6046053288 -9.03D+01 3.63D-03 4.17D-03 1.6 + d= 0,ls=0.0,diis 2 -74.6051268935 -5.22D-04 5.99D-04 2.30D-04 1.6 + d= 0,ls=0.0,diis 3 -74.6051339712 -7.08D-06 2.92D-04 1.54D-04 1.6 + d= 0,ls=0.0,diis 4 -74.6051458752 -1.19D-05 4.20D-05 2.93D-06 1.6 + d= 0,ls=0.0,diis 5 -74.6051461121 -2.37D-07 9.20D-07 6.03D-10 1.7 + + + Total DFT energy = -74.605146112066 + One electron energy = -132.293353778281 + Coulomb energy = 51.305170063717 + Exchange-Corr. energy = -9.313247724966 + Nuclear repulsion energy = 15.696285327464 + + Numeric. integr. density = 9.999998207722 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.858997D+01 + MO Center= 1.2D-04, 1.3D-04, -3.2D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989515 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.122697D+00 + MO Center= 8.1D-02, 1.3D-02, -2.3D-01, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.427440 1 O s 16 0.335939 2 H s + 1 -0.231769 1 O s 5 -0.225556 1 O pz + 18 0.167811 3 H s 6 0.166178 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.501156D-01 + MO Center= 2.1D-02, -2.1D-01, -5.7D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.560018 1 O py 18 -0.278931 3 H s + 16 0.277148 2 H s 5 -0.202078 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.335019D-01 + MO Center= -7.1D-02, 8.2D-02, 2.0D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.534191 1 O pz 6 0.356847 1 O s + 9 0.328973 1 O pz 4 0.224535 1 O py + 3 -0.192026 1 O px 2 0.178812 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.796655D-01 + MO Center= 9.3D-03, -7.2D-03, -2.6D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.627333 1 O px 7 0.452884 1 O px + 5 0.225263 1 O pz 9 0.162622 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.169342D-01 + MO Center= 1.6D-01, -5.5D-01, -4.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.922467 1 O s 19 -1.384590 3 H s + 17 -1.087662 2 H s 8 -0.260095 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.141207D-01 + MO Center= 1.9D-01, 1.1D-02, -5.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.697899 2 H s 19 -1.894744 3 H s + 6 -0.851135 1 O s 8 -0.738979 1 O py + 4 -0.284918 1 O py 9 0.200136 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.481813D-01 + MO Center= -1.0D-01, -1.3D-02, 2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.316712 1 O pz 17 1.141793 2 H s + 6 -0.803763 1 O s 5 -0.668212 1 O pz + 16 0.538171 2 H s 7 -0.472491 1 O px + 8 -0.337739 1 O py 19 -0.273406 3 H s + 2 -0.248696 1 O s 3 0.240109 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085195D-01 + MO Center= -1.4D-03, -5.9D-03, 3.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.988706 1 O px 3 -0.887619 1 O px + 9 0.355025 1 O pz 5 -0.318725 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.061296D-01 + MO Center= -2.5D-02, 1.3D-01, 7.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.047606 1 O py 17 -1.550929 2 H s + 19 1.270766 3 H s 18 0.895496 3 H s + 16 -0.396364 2 H s 4 -0.350422 1 O py + 6 0.229677 1 O s 9 -0.199911 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.143849D+00 + MO Center= 5.2D-02, -3.2D-01, -1.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.780376 2 H s 6 -1.379387 1 O s + 19 -1.315099 3 H s 8 -1.028423 1 O py + 18 0.825557 3 H s 4 0.748489 1 O py + 9 0.481303 1 O pz 13 0.425309 1 O dyy + 16 0.347127 2 H s 7 -0.171874 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.232132D+00 + MO Center= 8.0D-02, -2.2D-01, -2.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.043807 1 O s 17 -1.647020 2 H s + 2 -1.581202 1 O s 19 -1.149107 3 H s + 9 -0.584886 1 O pz 13 -0.480392 1 O dyy + 16 -0.475069 2 H s 15 -0.443016 1 O dzz + 10 -0.338459 1 O dxx 4 0.334904 1 O py + + Vector 13 Occ=0.000000D+00 E= 1.534154D+00 + MO Center= 5.6D-02, 1.7D-01, -1.6D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.200036 1 O s 17 -1.510532 2 H s + 14 -1.309250 1 O dyz 2 -0.925708 1 O s + 11 0.469218 1 O dxy 8 0.443129 1 O py + 9 -0.431103 1 O pz 10 -0.376769 1 O dxx + 4 -0.277708 1 O py 5 0.215981 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.606598D+00 + MO Center= 5.5D-04, 5.3D-03, -1.5D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.555916 1 O dxy 14 0.558218 1 O dyz + 12 -0.398486 1 O dxz 15 -0.164055 1 O dzz + 10 0.162617 1 O dxx + + Vector 15 Occ=0.000000D+00 E= 1.655036D+00 + MO Center= -4.7D-03, 8.6D-03, 1.3D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.020261 1 O dxz 15 -0.668578 1 O dzz + 10 0.568300 1 O dxx 14 -0.421727 1 O dyz + 6 -0.345066 1 O s 17 0.326005 2 H s + 2 0.274816 1 O s 13 0.194437 1 O dyy + 16 -0.159831 2 H s 11 0.152463 1 O dxy + + + center of mass + -------------- + x = 0.01896813 y = -0.04623544 z = -0.05270558 + + moments of inertia (a.u.) + ------------------ + 2.456512409281 0.001048892944 0.168796238896 + 0.001048892944 0.530700459981 0.002192490791 + 0.168796238896 0.002192490791 2.047035785166 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.187309 -0.075833 -0.075833 0.338974 + 1 0 1 0 -0.349388 0.238436 0.238436 -0.826261 + 1 0 0 1 -0.520736 0.210575 0.210575 -0.941887 + + 2 2 0 0 -4.630320 -2.348446 -2.348446 0.066571 + 2 1 1 0 0.041456 0.029085 0.029085 -0.016713 + 2 1 0 1 -0.194764 -0.004706 -0.004706 -0.185351 + 2 0 2 0 -3.290206 -2.649705 -2.649705 2.009203 + 2 0 1 1 -0.119080 -0.080227 -0.080227 0.041373 + 2 0 0 2 -4.157510 -2.336796 -2.336796 0.516081 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.35949923538616 1.770079505769080E-002 + Line search: + step= 1.00 grad=-4.8D-03 hess= 3.5D-03 energy= -74.587445 mode=downhill + new step= 0.69 predicted energy= -74.587784 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.07565082 -1.33536623 -0.27348942 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6682849700 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3126629852 -0.8353015811 -0.9348350738 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6088641363 -9.03D+01 1.14D-03 4.05D-04 1.7 + d= 0,ls=0.0,diis 2 -74.6089151254 -5.10D-05 1.90D-04 2.18D-05 1.7 + d= 0,ls=0.0,diis 3 -74.6089157022 -5.77D-07 9.25D-05 1.57D-05 1.7 + d= 0,ls=0.0,diis 4 -74.6089169245 -1.22D-06 1.20D-05 2.40D-07 1.7 + d= 0,ls=0.0,diis 5 -74.6089169439 -1.94D-08 2.21D-07 3.96D-11 1.7 + + + Total DFT energy = -74.608916943852 + One electron energy = -132.252252888164 + Coulomb energy = 51.285951869457 + Exchange-Corr. energy = -9.310900895179 + Nuclear repulsion energy = 15.668284970033 + + Numeric. integr. density = 9.999998438565 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.858996D+01 + MO Center= 1.1D-04, 1.3D-04, -3.2D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989515 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.120530D+00 + MO Center= 7.9D-02, 1.5D-02, -2.3D-01, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.427616 1 O s 16 0.336619 2 H s + 1 -0.231939 1 O s 5 -0.225167 1 O pz + 6 0.168170 1 O s 18 0.165969 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.510244D-01 + MO Center= 1.6D-02, -2.2D-01, -5.5D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.557876 1 O py 18 -0.279176 3 H s + 16 0.276792 2 H s 5 -0.202891 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.322428D-01 + MO Center= -6.7D-02, 8.2D-02, 2.0D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.536642 1 O pz 6 0.354239 1 O s + 9 0.331519 1 O pz 4 0.228275 1 O py + 3 -0.183126 1 O px 2 0.177307 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.793195D-01 + MO Center= 8.8D-03, -7.2D-03, -2.6D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.629458 1 O px 7 0.454663 1 O px + 5 0.218682 1 O pz 9 0.157956 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.169916D-01 + MO Center= 1.5D-01, -5.6D-01, -4.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.919473 1 O s 19 -1.388742 3 H s + 17 -1.081259 2 H s 8 -0.263734 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.134520D-01 + MO Center= 1.8D-01, 1.5D-02, -5.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.691163 2 H s 19 -1.874966 3 H s + 6 -0.861133 1 O s 8 -0.736210 1 O py + 4 -0.284117 1 O py 9 0.201841 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.490294D-01 + MO Center= -1.0D-01, -1.0D-02, 2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.319469 1 O pz 17 1.137433 2 H s + 6 -0.799693 1 O s 5 -0.672605 1 O pz + 16 0.535808 2 H s 7 -0.463185 1 O px + 8 -0.329883 1 O py 19 -0.275294 3 H s + 2 -0.247894 1 O s 3 0.230967 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085985D-01 + MO Center= -1.4D-03, -6.0D-03, 3.8D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992163 1 O px 3 -0.890885 1 O px + 9 0.344691 1 O pz 5 -0.309506 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.075055D-01 + MO Center= -2.2D-02, 1.3D-01, 7.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.041586 1 O py 17 -1.536121 2 H s + 19 1.254241 3 H s 18 0.900164 3 H s + 16 -0.391436 2 H s 4 -0.349001 1 O py + 6 0.218446 1 O s 9 -0.204194 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.136968D+00 + MO Center= 4.5D-02, -3.2D-01, -1.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.788922 2 H s 6 -1.403636 1 O s + 19 -1.314105 3 H s 8 -1.036865 1 O py + 18 0.822610 3 H s 4 0.746040 1 O py + 9 0.484638 1 O pz 13 0.421242 1 O dyy + 16 0.358633 2 H s 7 -0.183405 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.231766D+00 + MO Center= 7.3D-02, -2.2D-01, -2.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.027040 1 O s 17 -1.641923 2 H s + 2 -1.578617 1 O s 19 -1.146665 3 H s + 9 -0.578695 1 O pz 13 -0.474449 1 O dyy + 16 -0.474240 2 H s 15 -0.445659 1 O dzz + 4 0.339316 1 O py 10 -0.340881 1 O dxx + + Vector 13 Occ=0.000000D+00 E= 1.534013D+00 + MO Center= 5.7D-02, 1.7D-01, -1.6D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.222744 1 O s 17 -1.520865 2 H s + 14 -1.310542 1 O dyz 2 -0.933212 1 O s + 11 0.468947 1 O dxy 8 0.443123 1 O py + 9 -0.435449 1 O pz 10 -0.370935 1 O dxx + 4 -0.278056 1 O py 5 0.217782 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.606009D+00 + MO Center= 6.2D-04, 5.2D-03, -1.6D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.554026 1 O dxy 14 0.547578 1 O dyz + 12 -0.401959 1 O dxz 10 0.184486 1 O dxx + 15 -0.161913 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.656923D+00 + MO Center= -4.8D-03, 8.5D-03, 1.4D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.987858 1 O dxz 15 -0.678972 1 O dzz + 10 0.581518 1 O dxx 14 -0.448043 1 O dyz + 6 -0.329767 1 O s 17 0.314143 2 H s + 2 0.265578 1 O s 13 0.188264 1 O dyy + 16 -0.156429 2 H s + + + center of mass + -------------- + x = 0.01749582 y = -0.04674135 z = -0.05231099 + + moments of inertia (a.u.) + ------------------ + 2.476726807230 -0.032365445847 0.162341414823 + -0.032365445847 0.523766558965 0.009274498977 + 0.162341414823 0.009274498977 2.066698375461 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.174936 -0.068864 -0.068864 0.312663 + 1 0 1 0 -0.354002 0.240650 0.240650 -0.835302 + 1 0 0 1 -0.518313 0.208261 0.208261 -0.934835 + + 2 2 0 0 -4.635517 -2.348708 -2.348708 0.061898 + 2 1 1 0 0.063422 0.022961 0.022961 0.017500 + 2 1 0 1 -0.189527 -0.006045 -0.006045 -0.177437 + 2 0 2 0 -3.282017 -2.657642 -2.657642 2.033268 + 2 0 1 1 -0.123276 -0.078884 -0.078884 0.034493 + 2 0 0 2 -4.161890 -2.337032 -2.337032 0.512175 + + + Parallel integral file used 3 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.075651 -1.335366 -0.273489 -0.027930 0.592542 0.105125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36518221563662 2.124360617649369E-002 + spring forces : -3.612036323152805E-002 0.637586167116212 + 0.130580712174325 + spring deriv : -0.651822156366193 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -74.58767334 -1.5D-03 0.04504 0.01746 0.02115 0.05816 4.1 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2054,12 +4937,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Time after variat. SCF: 1.8 Time prior to 1st pass: 1.8 - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -2068,244 +4951,239 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6220793505 -9.01D+01 1.06D-02 3.84D-02 1.9 - d= 0,ls=0.0,diis 2 -74.6266112915 -4.53D-03 2.12D-03 2.61D-03 1.9 - d= 0,ls=0.0,diis 3 -74.6266806934 -6.94D-05 1.00D-03 1.88D-03 1.9 - d= 0,ls=0.0,diis 4 -74.6268295783 -1.49D-04 1.11D-04 2.13D-05 1.9 - d= 0,ls=0.0,diis 5 -74.6268312832 -1.70D-06 2.36D-06 4.10D-09 1.9 - d= 0,ls=0.0,diis 6 -74.6268312835 -3.37D-10 5.52D-07 3.11D-10 2.0 + d= 0,ls=0.0,diis 1 -74.6079551780 -9.03D+01 1.68D-03 8.79D-04 1.8 + d= 0,ls=0.0,diis 2 -74.6080601627 -1.05D-04 1.84D-04 2.33D-05 1.9 + d= 0,ls=0.0,diis 3 -74.6080613692 -1.21D-06 7.97D-05 9.32D-06 1.9 + d= 0,ls=0.0,diis 4 -74.6080620312 -6.62D-07 2.02D-05 7.26D-07 1.9 + d= 0,ls=0.0,diis 5 -74.6080620907 -5.94D-08 5.74D-07 2.36D-10 1.9 - Total DFT energy = -74.626831283528 - One electron energy = -132.038729378659 - Coulomb energy = 51.186625057178 - Exchange-Corr. energy = -9.298661294087 - Nuclear repulsion energy = 15.523934332039 + Total DFT energy = -74.608062090663 + One electron energy = -132.264152695638 + Coulomb energy = 51.293166364280 + Exchange-Corr. energy = -9.311658720281 + Nuclear repulsion energy = 15.674582960977 - Numeric. integr. density = 9.999999531268 - - Total iterative time = 0.2s + Numeric. integr. density = 9.999999037207 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858984D+01 - MO Center= 1.2D-04, 1.4D-04, -3.0D-04, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.858951D+01 + MO Center= 1.1D-04, 1.3D-04, -3.2D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.989504 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.108307D+00 - MO Center= 9.2D-02, 2.4D-02, -2.1D-01, r^2= 3.6D-01 + 1 0.989497 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.117408D+00 + MO Center= 7.6D-02, 1.5D-02, -2.2D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.428477 1 O s 16 0.340520 2 H s - 1 -0.233065 1 O s 5 -0.213046 1 O pz - 6 0.180001 1 O s 18 0.155367 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.575102D-01 - MO Center= 3.8D-02, -2.3D-01, -2.5D-02, r^2= 4.6D-01 + 2 0.427993 1 O s 16 0.337162 2 H s + 1 -0.232621 1 O s 5 -0.222532 1 O pz + 6 0.171953 1 O s 18 0.165064 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.563694D-01 + MO Center= 1.1D-02, -2.2D-01, -5.0D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.542465 1 O py 18 -0.281111 3 H s - 16 0.275300 2 H s 5 -0.237271 1 O pz - 6 -0.156450 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.244530D-01 - MO Center= -8.8D-02, 8.4D-02, 1.7D-01, r^2= 5.1D-01 + 4 0.554348 1 O py 18 -0.280441 3 H s + 16 0.277420 2 H s 5 -0.208823 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.297988D-01 + MO Center= -6.4D-02, 8.4D-02, 1.9D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.503437 1 O pz 6 0.336757 1 O s - 9 0.317201 1 O pz 3 -0.253967 1 O px - 4 0.249182 1 O py 2 0.167590 1 O s - 7 -0.159850 1 O px 8 0.155577 1 O py - - Vector 5 Occ=2.000000D+00 E=-2.774506D-01 - MO Center= 1.1D-02, -7.1D-03, -2.3D-02, r^2= 5.7D-01 + 5 0.537432 1 O pz 6 0.347466 1 O s + 9 0.334110 1 O pz 4 0.237576 1 O py + 3 -0.176482 1 O px 2 0.173903 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.792130D-01 + MO Center= 8.3D-03, -7.4D-03, -2.5D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.604480 1 O px 7 0.437837 1 O px - 5 0.270003 1 O pz 9 0.195569 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.175891D-01 - MO Center= 2.2D-01, -6.1D-01, -3.3D-01, r^2= 2.4D+00 + 3 0.630894 1 O px 7 0.455738 1 O px + 5 0.214156 1 O pz 9 0.154699 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.181182D-01 + MO Center= 1.3D-01, -5.7D-01, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.903869 1 O s 19 -1.415519 3 H s - 17 -1.042017 2 H s 8 -0.281648 1 O py - 4 -0.152360 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.094830D-01 - MO Center= 2.2D-01, 4.5D-02, -5.1D-01, r^2= 2.8D+00 + 6 1.928073 1 O s 19 -1.394037 3 H s + 17 -1.084788 2 H s 8 -0.263382 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.125924D-01 + MO Center= 1.8D-01, 1.2D-02, -5.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.654967 2 H s 19 -1.762703 3 H s - 6 -0.916535 1 O s 8 -0.715431 1 O py - 4 -0.276876 1 O py 9 0.255107 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.545858D-01 - MO Center= -1.2D-01, 3.9D-03, 2.6D-01, r^2= 1.3D+00 + 17 2.676285 2 H s 19 -1.862410 3 H s + 6 -0.854257 1 O s 8 -0.733573 1 O py + 4 -0.281748 1 O py 9 0.211713 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.512153D-01 + MO Center= -9.5D-02, -9.8D-04, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.282371 1 O pz 17 -1.102790 2 H s - 6 0.776538 1 O s 5 0.646879 1 O pz - 7 0.541535 1 O px 16 -0.518046 2 H s - 3 -0.314216 1 O px 19 0.283241 3 H s - 8 0.267730 1 O py 2 0.241621 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.089886D-01 - MO Center= -1.1D-03, -6.4D-03, 4.2D-03, r^2= 1.2D+00 + 9 1.319696 1 O pz 17 1.117179 2 H s + 6 -0.793463 1 O s 5 -0.678094 1 O pz + 16 0.526217 2 H s 7 -0.455166 1 O px + 8 -0.287483 1 O py 19 -0.272355 3 H s + 2 -0.244882 1 O s 3 0.225130 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085838D-01 + MO Center= -1.5D-03, -6.0D-03, 3.9D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.953298 1 O px 3 -0.856793 1 O px - 9 0.425810 1 O pz 5 -0.382704 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.167610D-01 - MO Center= -3.6D-02, 9.1D-02, 5.6D-02, r^2= 1.4D+00 + 7 0.994385 1 O px 3 -0.892917 1 O px + 9 0.337542 1 O pz 5 -0.303099 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.122769D-01 + MO Center= -2.1D-02, 1.2D-01, 7.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.990725 1 O py 17 1.442931 2 H s - 19 -1.166298 3 H s 18 -0.933651 3 H s - 9 0.376135 1 O pz 16 0.356599 2 H s - 4 0.332581 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.097250D+00 - MO Center= 8.1D-02, -3.0D-01, -1.0D-01, r^2= 1.2D+00 + 8 2.064581 1 O py 17 -1.560422 2 H s + 19 1.288680 3 H s 18 0.896436 3 H s + 16 -0.390259 2 H s 4 -0.355092 1 O py + 9 -0.257337 1 O pz 6 0.183293 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.130733D+00 + MO Center= 4.1D-02, -2.8D-01, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.858623 2 H s 6 1.556624 1 O s - 19 1.316935 3 H s 8 1.104472 1 O py - 18 -0.789164 3 H s 4 -0.728462 1 O py - 9 -0.561132 1 O pz 16 -0.429669 2 H s - 13 -0.388077 1 O dyy - - Vector 12 Occ=0.000000D+00 E= 1.230512D+00 - MO Center= 1.0D-01, -2.3D-01, -1.7D-01, r^2= 1.7D+00 + 17 1.853429 2 H s 6 -1.671935 1 O s + 19 -1.234259 3 H s 8 -1.009262 1 O py + 18 0.820239 3 H s 4 0.718521 1 O py + 9 0.517045 1 O pz 13 0.444030 1 O dyy + 16 0.396981 2 H s 7 -0.200778 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.233088D+00 + MO Center= 6.1D-02, -2.6D-01, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.926152 1 O s 17 -1.612518 2 H s - 2 -1.564705 1 O s 19 -1.134821 3 H s - 9 -0.490001 1 O pz 15 -0.476860 1 O dzz - 16 -0.467485 2 H s 13 -0.431461 1 O dyy - 4 0.361801 1 O py 14 0.350556 1 O dyz - - Vector 13 Occ=0.000000D+00 E= 1.533401D+00 - MO Center= 5.8D-02, 1.7D-01, -1.8D-01, r^2= 8.6D-01 + 6 4.926393 1 O s 2 -1.573640 1 O s + 17 -1.541188 2 H s 19 -1.211582 3 H s + 9 -0.532636 1 O pz 15 -0.463220 1 O dzz + 16 -0.457223 2 H s 13 -0.432337 1 O dyy + 4 0.379140 1 O py 10 -0.354239 1 O dxx + + Vector 13 Occ=0.000000D+00 E= 1.532739D+00 + MO Center= 6.0D-02, 1.7D-01, -1.6D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.341405 1 O s 17 -1.570650 2 H s - 14 -1.290306 1 O dyz 2 -0.971119 1 O s - 11 0.493342 1 O dxy 9 -0.464926 1 O pz - 8 0.437680 1 O py 10 -0.395068 1 O dxx - 4 -0.276408 1 O py 5 0.234744 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.601974D+00 - MO Center= 2.8D-04, 4.8D-03, -1.9D-03, r^2= 6.1D-01 + 6 2.274809 1 O s 17 -1.544409 2 H s + 14 -1.312416 1 O dyz 2 -0.949801 1 O s + 11 0.466789 1 O dxy 9 -0.446298 1 O pz + 8 0.442808 1 O py 10 -0.363918 1 O dxx + 4 -0.278363 1 O py 12 -0.232287 1 O dxz + + Vector 14 Occ=0.000000D+00 E= 1.603522D+00 + MO Center= 6.8D-04, 5.1D-03, -1.6D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.471461 1 O dxy 14 -0.585995 1 O dyz - 12 0.534377 1 O dxz 15 0.255646 1 O dzz - 13 -0.170660 1 O dyy - - Vector 15 Occ=0.000000D+00 E= 1.668522D+00 - MO Center= -8.4D-03, 8.2D-03, 1.7D-02, r^2= 6.2D-01 + 11 1.544895 1 O dxy 14 0.538468 1 O dyz + 12 -0.421792 1 O dxz 10 0.205684 1 O dxx + 15 -0.166876 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.661088D+00 + MO Center= -5.0D-03, 8.4D-03, 1.5D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.218911 1 O dxz 15 0.543107 1 O dzz - 14 0.475348 1 O dyz 10 -0.466256 1 O dxx - 11 -0.354883 1 O dxy 17 -0.246705 2 H s - 6 0.244905 1 O s 2 -0.212693 1 O s - + 12 0.962454 1 O dxz 15 -0.679084 1 O dzz + 10 0.595330 1 O dxx 14 -0.497464 1 O dyz + 6 -0.300706 1 O s 17 0.289040 2 H s + 2 0.247880 1 O s 13 0.168560 1 O dyy + center of mass -------------- - x = 0.02494290 y = -0.04895553 z = -0.04304400 + x = 0.01591713 y = -0.04704644 z = -0.05036116 moments of inertia (a.u.) ------------------ - 2.533256759726 0.147802197499 0.161331552605 - 0.147802197499 0.508480915955 0.221765080044 - 0.161331552605 0.221765080044 2.203416950337 - + 2.476537776608 -0.068832012802 0.154945653261 + -0.068832012802 0.506837538258 0.053493029564 + 0.154945653261 0.053493029564 2.078338795958 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.162301 -0.061075 -0.061075 0.284451 + 1 0 1 0 -0.360132 0.240311 0.240311 -0.840754 + 1 0 0 1 -0.504695 0.197648 0.197648 -0.899990 + + 2 2 0 0 -4.635191 -2.346808 -2.346808 0.058425 + 2 1 1 0 0.086077 0.015581 0.015581 0.054915 + 2 1 0 1 -0.183451 -0.007692 -0.007692 -0.168068 + 2 0 2 0 -3.273643 -2.660751 -2.660751 2.047859 + 2 0 1 1 -0.148406 -0.068835 -0.068835 -0.010736 + 2 0 0 2 -4.170124 -2.332227 -2.332227 0.494329 + - 1 1 0 0 0.242421 -0.101663 -0.101663 0.445748 - 1 0 1 0 -0.376577 0.249147 0.249147 -0.874871 - 1 0 0 1 -0.444285 0.162471 0.162471 -0.769227 + Parallel integral file used 3 records with 0 large values - 2 2 0 0 -4.619962 -2.359853 -2.359853 0.099745 - 2 1 1 0 -0.055541 0.056468 0.056468 -0.168476 - 2 1 0 1 -0.192543 -0.006639 -0.006639 -0.179266 - 2 0 2 0 -3.252224 -2.696368 -2.696368 2.140512 - 2 0 1 1 -0.257385 -0.037500 -0.037500 -0.182385 - 2 0 0 2 -4.214102 -2.331559 -2.331559 0.449017 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.394867773879883 - 4.4999472604622941E-002 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36271642173270 1.966674777476850E-002 Line search: - step= 1.00 grad=-1.8D-02 hess= 1.6D-02 energy= -74.581832 mode=downhill - new step= 0.57 predicted energy= -74.584740 + step= 1.00 grad=-8.7D-04 hess= 1.5D-04 energy= -74.588395 mode=downhill + new step= 2.90 predicted energy= -74.588938 -------- - Step 3 + Step 8 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.23003242 -1.32438504 -0.22484924 - + 3 H 1.0000 -0.00613641 -1.35117234 -0.17247546 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 15.6801073630 + Effective nuclear repulsion energy (a.u.) 15.6683464270 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4670445877 -0.8243203885 -0.8861948857 - - + 0.2308757646 -0.8511076851 -0.8338211121 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2323,12 +5201,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2341,7 +5219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2356,7 +5234,323 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + #quartets = 1.540D+03 #integrals = 1.422D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6081235453 -9.03D+01 3.21D-03 3.18D-03 1.9 + d= 0,ls=0.0,diis 2 -74.6085087105 -3.85D-04 2.87D-04 5.74D-05 1.9 + d= 0,ls=0.0,diis 3 -74.6085130685 -4.36D-06 7.89D-05 7.82D-06 2.0 + d= 0,ls=0.0,diis 4 -74.6085137217 -6.53D-07 1.09D-05 2.16D-07 2.0 + d= 0,ls=0.0,diis 5 -74.6085137384 -1.67D-08 1.33D-06 2.35D-09 2.0 + + + Total DFT energy = -74.608513738376 + One electron energy = -132.258450540663 + Coulomb energy = 51.292983428090 + Exchange-Corr. energy = -9.311393052800 + Nuclear repulsion energy = 15.668346426998 + + Numeric. integr. density = 9.999999146792 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.858881D+01 + MO Center= 1.1D-04, 1.3D-04, -3.1D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989468 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.111241D+00 + MO Center= 7.1D-02, 1.7D-02, -2.2D-01, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.428600 1 O s 16 0.338573 2 H s + 1 -0.233808 1 O s 5 -0.217646 1 O pz + 6 0.179278 1 O s 18 0.162353 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.654270D-01 + MO Center= 2.3D-03, -2.2D-01, -3.9D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.546759 1 O py 18 -0.282693 3 H s + 16 0.278306 2 H s 5 -0.220065 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.250801D-01 + MO Center= -5.7D-02, 8.7D-02, 1.9D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.538566 1 O pz 9 0.338953 1 O pz + 6 0.334327 1 O s 4 0.255073 1 O py + 2 0.167270 1 O s 3 -0.162636 1 O px + 8 0.158595 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.788628D-01 + MO Center= 7.4D-03, -7.6D-03, -2.4D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633397 1 O px 7 0.457745 1 O px + 5 0.205031 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.199206D-01 + MO Center= 9.7D-02, -5.8D-01, -3.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.939526 1 O s 19 -1.405847 3 H s + 17 -1.085094 2 H s 8 -0.264558 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.107936D-01 + MO Center= 1.7D-01, 1.1D-02, -5.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.650563 2 H s 19 -1.830564 3 H s + 6 -0.850743 1 O s 8 -0.726496 1 O py + 4 -0.276971 1 O py 9 0.230565 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.551873D-01 + MO Center= -8.4D-02, 1.4D-02, 2.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.317252 1 O pz 17 1.080021 2 H s + 6 -0.783433 1 O s 5 -0.687432 1 O pz + 16 0.509339 2 H s 7 -0.436119 1 O px + 19 -0.267186 3 H s 2 -0.238219 1 O s + 4 -0.229439 1 O py 3 0.212000 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085830D-01 + MO Center= -1.6D-03, -6.1D-03, 4.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998322 1 O px 3 -0.896602 1 O px + 9 0.323158 1 O pz 5 -0.290231 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.213312D-01 + MO Center= -1.9D-02, 9.4D-02, 7.1D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.089654 1 O py 17 -1.582590 2 H s + 19 1.333894 3 H s 18 0.894190 3 H s + 16 -0.381107 2 H s 4 -0.361980 1 O py + 9 -0.351405 1 O pz 7 0.209585 1 O px + + Vector 11 Occ=0.000000D+00 E= 1.114587D+00 + MO Center= 3.3D-02, -2.2D-01, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.993594 1 O s 17 -1.926625 2 H s + 19 1.135862 3 H s 8 0.984319 1 O py + 18 -0.805495 3 H s 4 -0.679240 1 O py + 9 -0.555056 1 O pz 13 -0.457268 1 O dyy + 16 -0.454842 2 H s 7 0.224815 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.236593D+00 + MO Center= 3.9D-02, -3.1D-01, -1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.773470 1 O s 2 -1.561211 1 O s + 17 -1.424339 2 H s 19 -1.271978 3 H s + 15 -0.490077 1 O dzz 9 -0.464996 1 O pz + 16 -0.432691 2 H s 4 0.422803 1 O py + 10 -0.372141 1 O dxx 13 -0.367528 1 O dyy + + Vector 13 Occ=0.000000D+00 E= 1.531054D+00 + MO Center= 6.5D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.355579 1 O s 17 -1.577849 2 H s + 14 -1.309214 1 O dyz 2 -0.974290 1 O s + 9 -0.462993 1 O pz 11 0.455112 1 O dxy + 8 0.438942 1 O py 10 -0.350582 1 O dxx + 12 -0.283874 1 O dxz 4 -0.277127 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.599121D+00 + MO Center= 7.9D-04, 5.0D-03, -1.7D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.523989 1 O dxy 14 0.521707 1 O dyz + 12 -0.460347 1 O dxz 10 0.245106 1 O dxx + 15 -0.174698 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.668665D+00 + MO Center= -5.2D-03, 8.3D-03, 1.7D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.907678 1 O dxz 15 -0.677510 1 O dzz + 10 0.621982 1 O dxx 14 -0.584028 1 O dyz + 6 -0.250755 1 O s 17 0.246098 2 H s + 2 0.216150 1 O s + + + center of mass + -------------- + x = 0.01291922 y = -0.04762582 z = -0.04665850 + + moments of inertia (a.u.) + ------------------ + 2.482693888250 -0.138886746297 0.146050240600 + -0.138886746297 0.485218050558 0.138457939727 + 0.146050240600 0.138457939727 2.104768261645 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.137762 -0.046557 -0.046557 0.230876 + 1 0 1 0 -0.371248 0.239930 0.239930 -0.851108 + 1 0 0 1 -0.478181 0.177820 0.177820 -0.833821 + + 2 2 0 0 -4.634070 -2.345141 -2.345141 0.056212 + 2 1 1 0 0.129746 0.001467 0.001467 0.126813 + 2 1 0 1 -0.174878 -0.009595 -0.009595 -0.155689 + 2 0 2 0 -3.261453 -2.668592 -2.668592 2.075731 + 2 0 1 1 -0.197488 -0.049908 -0.049908 -0.097672 + 2 0 0 2 -4.184363 -2.325744 -2.325744 0.467126 + + + Parallel integral file used 3 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.006136 -1.351172 -0.172475 0.004806 0.601418 0.070361 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36214981541992 1.931299778364845E-002 + spring forces : 2.799812919277080E-003 0.616489539380231 + 7.869412020815955E-002 + spring deriv : -0.621498154199165 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -74.58920074 -1.5D-03 0.01507 0.00578 0.04364 0.10101 4.4 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2373,12 +5567,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Time after variat. SCF: 2.0 Time prior to 1st pass: 2.0 - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -2387,201 +5581,250 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6064549516 -9.03D+01 4.47D-03 7.16D-03 2.1 - d= 0,ls=0.0,diis 2 -74.6072844526 -8.30D-04 8.73D-04 5.16D-04 2.1 - d= 0,ls=0.0,diis 3 -74.6073027299 -1.83D-05 4.19D-04 3.19D-04 2.1 - d= 0,ls=0.0,diis 4 -74.6073275094 -2.48D-05 5.60D-05 5.54D-06 2.1 - d= 0,ls=0.0,diis 5 -74.6073279535 -4.44D-07 9.53D-07 6.45D-10 2.1 + d= 0,ls=0.0,diis 1 -74.6099301593 -9.03D+01 2.09D-03 1.35D-03 2.1 + d= 0,ls=0.0,diis 2 -74.6100946010 -1.64D-04 1.92D-04 2.43D-05 2.1 + d= 0,ls=0.0,diis 3 -74.6100963016 -1.70D-06 6.97D-05 5.41D-06 2.1 + d= 0,ls=0.0,diis 4 -74.6100967147 -4.13D-07 1.85D-05 7.32D-07 2.1 + d= 0,ls=0.0,diis 5 -74.6100967716 -5.69D-08 4.50D-07 1.63D-10 2.1 - Total DFT energy = -74.607327953453 - One electron energy = -132.269334082025 - Coulomb energy = 51.293764774531 - Exchange-Corr. energy = -9.311866008920 - Nuclear repulsion energy = 15.680107362961 + Total DFT energy = -74.610096771645 + One electron energy = -132.237098294785 + Coulomb energy = 51.284337038802 + Exchange-Corr. energy = -9.310166360107 + Nuclear repulsion energy = 15.652830844446 - Numeric. integr. density = 9.999998273716 + Numeric. integr. density = 9.999998537594 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859001D+01 - MO Center= 1.2D-04, 1.3D-04, -3.2D-04, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.858844D+01 + MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989516 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.121785D+00 - MO Center= 9.4D-02, 1.5D-02, -2.2D-01, r^2= 3.5D-01 + 1 0.989451 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.107098D+00 + MO Center= 6.9D-02, 1.9D-02, -2.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.427501 1 O s 16 -0.336269 2 H s - 1 0.231800 1 O s 5 0.220620 1 O pz - 6 -0.166933 1 O s 18 -0.166871 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.501184D-01 - MO Center= 4.2D-02, -2.1D-01, -4.7D-02, r^2= 4.6D-01 + 2 0.428924 1 O s 16 0.339724 2 H s + 1 -0.234508 1 O s 5 -0.214513 1 O pz + 6 0.184113 1 O s 18 0.159918 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.706175D-01 + MO Center= -3.5D-03, -2.3D-01, -3.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.557467 1 O py 18 0.278949 3 H s - 16 -0.276892 2 H s 5 0.216474 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.330315D-01 - MO Center= -9.0D-02, 8.1D-02, 1.9D-01, r^2= 5.0D-01 + 4 0.541199 1 O py 18 -0.284071 3 H s + 16 0.278704 2 H s 5 -0.227566 1 O pz + 6 -0.150504 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.219415D-01 + MO Center= -5.2D-02, 8.8D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.512978 1 O pz 6 0.356024 1 O s - 9 0.316334 1 O pz 3 -0.244944 1 O px - 4 0.223134 1 O py 2 0.178291 1 O s - 7 -0.150876 1 O px - - Vector 5 Occ=2.000000D+00 E=-2.794835D-01 - MO Center= 1.1D-02, -7.1D-03, -2.5D-02, r^2= 5.7D-01 + 5 0.538764 1 O pz 9 0.341881 1 O pz + 6 0.325483 1 O s 4 0.266445 1 O py + 8 0.167082 1 O py 2 0.162787 1 O s + 3 -0.153550 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.785399D-01 + MO Center= 6.9D-03, -7.7D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.608828 1 O px 7 -0.439654 1 O px - 5 -0.264228 1 O pz 9 -0.190808 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.168602D-01 - MO Center= 2.4D-01, -5.5D-01, -4.2D-01, r^2= 2.4D+00 + 3 0.634710 1 O px 7 0.458906 1 O px + 5 0.199311 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.208889D-01 + MO Center= 7.6D-02, -5.9D-01, -3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.920000 1 O s 19 -1.386400 3 H s - 17 -1.083780 2 H s 8 -0.260588 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.138299D-01 - MO Center= 2.2D-01, 1.5D-02, -5.2D-01, r^2= 2.8D+00 + 6 1.943813 1 O s 19 -1.414927 3 H s + 17 -1.080797 2 H s 8 -0.266547 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.095139D-01 + MO Center= 1.6D-01, 1.4D-02, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.695571 2 H s 19 -1.884947 3 H s - 6 -0.857348 1 O s 8 -0.735249 1 O py - 4 -0.283744 1 O py 9 0.221079 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.484449D-01 - MO Center= -1.2D-01, -1.3D-02, 2.8D-01, r^2= 1.3D+00 + 17 2.635660 2 H s 19 -1.804486 3 H s + 6 -0.854786 1 O s 8 -0.720456 1 O py + 4 -0.273624 1 O py 9 0.243190 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.576994D-01 + MO Center= -7.6D-02, 2.2D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.294634 1 O pz 17 1.141246 2 H s - 6 -0.802136 1 O s 5 -0.645516 1 O pz - 16 0.537767 2 H s 7 -0.527858 1 O px - 8 -0.340064 1 O py 3 0.298167 1 O px - 19 -0.274702 3 H s 2 -0.248506 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.085645D-01 - MO Center= -1.1D-03, -5.9D-03, 3.9D-03, r^2= 1.2D+00 + 9 1.313623 1 O pz 17 1.056766 2 H s + 6 -0.777990 1 O s 5 -0.692563 1 O pz + 16 0.499117 2 H s 7 -0.422229 1 O px + 19 -0.264568 3 H s 4 -0.247238 1 O py + 2 -0.233274 1 O s 3 0.202974 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.086006D-01 + MO Center= -1.7D-03, -6.1D-03, 4.1D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.959603 1 O px 3 0.861576 1 O px - 9 -0.416464 1 O pz 5 0.373921 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.064595D-01 - MO Center= -4.0D-02, 1.3D-01, 6.4D-02, r^2= 1.4D+00 + 7 1.000432 1 O px 3 -0.898646 1 O px + 9 0.314155 1 O pz 5 -0.282192 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.271845D-01 + MO Center= -1.8D-02, 7.8D-02, 7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -2.034187 1 O py 17 1.540374 2 H s - 19 -1.258414 3 H s 18 -0.898398 3 H s - 16 0.393684 2 H s 4 0.347234 1 O py - 9 0.264861 1 O pz 6 -0.226589 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.140555D+00 - MO Center= 8.8D-02, -3.2D-01, -1.3D-01, r^2= 1.1D+00 + 8 2.092386 1 O py 17 -1.578298 2 H s + 19 1.348997 3 H s 18 0.897182 3 H s + 9 -0.408524 1 O pz 16 -0.369715 2 H s + 4 -0.362428 1 O py 7 0.251036 1 O px + + Vector 11 Occ=0.000000D+00 E= 1.101860D+00 + MO Center= 2.8D-02, -2.0D-01, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.777912 2 H s 6 1.364661 1 O s - 19 1.322498 3 H s 8 1.032956 1 O py - 18 -0.823948 3 H s 4 -0.746321 1 O py - 9 -0.503610 1 O pz 13 -0.415612 1 O dyy - 16 -0.349643 2 H s 15 0.162347 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.231849D+00 - MO Center= 1.1D-01, -2.1D-01, -2.1D-01, r^2= 1.7D+00 + 6 2.102577 1 O s 17 -1.956522 2 H s + 19 1.109095 3 H s 8 0.991402 1 O py + 18 -0.790760 3 H s 4 -0.663942 1 O py + 9 -0.571343 1 O pz 16 -0.485362 2 H s + 13 -0.450227 1 O dyy 7 0.237574 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.239064D+00 + MO Center= 2.7D-02, -3.3D-01, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.043924 1 O s 17 -1.654622 2 H s - 2 -1.580038 1 O s 19 -1.140558 3 H s - 9 -0.560734 1 O pz 13 -0.480881 1 O dyy - 16 -0.476225 2 H s 15 -0.448168 1 O dzz - 14 0.336736 1 O dyz 10 -0.333237 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.534203D+00 - MO Center= 5.1D-02, 1.7D-01, -1.6D-01, r^2= 8.4D-01 + 6 4.707979 1 O s 2 -1.555112 1 O s + 17 -1.393215 2 H s 19 -1.279892 3 H s + 15 -0.504725 1 O dzz 4 0.434469 1 O py + 9 -0.433902 1 O pz 16 -0.422736 2 H s + 10 -0.380311 1 O dxx 14 0.348253 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.530425D+00 + MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.207502 1 O s 17 -1.513889 2 H s - 14 -1.305103 1 O dyz 2 -0.928207 1 O s - 11 0.469773 1 O dxy 8 0.442618 1 O py - 9 -0.436582 1 O pz 10 -0.406531 1 O dxx - 4 -0.277371 1 O py 5 0.220653 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.606502D+00 - MO Center= 2.1D-04, 5.2D-03, -1.7D-03, r^2= 6.1D-01 + 6 2.395854 1 O s 17 -1.592169 2 H s + 14 -1.302539 1 O dyz 2 -0.985595 1 O s + 9 -0.471261 1 O pz 11 0.442831 1 O dxy + 8 0.434363 1 O py 10 -0.342327 1 O dxx + 12 -0.315026 1 O dxz 4 -0.275123 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.596454D+00 + MO Center= 8.6D-04, 4.9D-03, -1.8D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.509692 1 O dxy 14 -0.603845 1 O dyz - 12 0.460580 1 O dxz 15 0.211382 1 O dzz - 13 -0.150370 1 O dyy - - Vector 15 Occ=0.000000D+00 E= 1.655688D+00 - MO Center= -6.4D-03, 8.5D-03, 1.3D-02, r^2= 6.2D-01 + 11 1.507896 1 O dxy 14 0.511971 1 O dyz + 12 -0.486818 1 O dxz 10 0.268759 1 O dxx + 15 -0.179372 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.673400D+00 + MO Center= -5.2D-03, 8.4D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.196249 1 O dxz 15 -0.584145 1 O dzz - 10 0.478274 1 O dxx 14 -0.369885 1 O dyz - 6 -0.339404 1 O s 17 0.321860 2 H s - 2 0.271385 1 O s 11 0.271069 1 O dxy - 13 0.198754 1 O dyy 16 -0.158740 2 H s - + 12 0.870741 1 O dxz 15 -0.674188 1 O dzz + 10 0.638438 1 O dxx 14 -0.635312 1 O dyz + 6 -0.221196 1 O s 17 0.220809 2 H s + 2 0.196550 1 O s + center of mass -------------- - x = 0.02613462 y = -0.04612687 z = -0.04958921 + x = 0.01105657 y = -0.04799503 z = -0.04417635 moments of inertia (a.u.) ------------------ - 2.428885073439 0.165874672842 0.186759255498 - 0.165874672842 0.545105527353 0.074383542418 - 0.186759255498 0.074383542418 2.079063069773 - + 2.490694504305 -0.182952911340 0.144086121608 + -0.182952911340 0.478173532932 0.196174849598 + 0.144086121608 0.196174849598 2.124478850825 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.122224 -0.037682 -0.037682 0.197589 + 1 0 1 0 -0.378142 0.239782 0.239782 -0.857706 + 1 0 0 1 -0.459871 0.164796 0.164796 -0.789463 + + 2 2 0 0 -4.632890 -2.345310 -2.345310 0.057729 + 2 1 1 0 0.157121 -0.007464 -0.007464 0.172049 + 2 1 0 1 -0.171624 -0.009964 -0.009964 -0.151696 + 2 0 2 0 -3.256044 -2.674825 -2.674825 2.093605 + 2 0 1 1 -0.231340 -0.037289 -0.037289 -0.156761 + 2 0 0 2 -4.192681 -2.323237 -2.323237 0.453792 + - 1 1 0 0 0.249255 -0.108895 -0.108895 0.467045 - 1 0 1 0 -0.348264 0.238028 0.238028 -0.824320 - 1 0 0 1 -0.494073 0.196061 0.196061 -0.886195 + Parallel integral file used 3 records with 0 large values - 2 2 0 0 -4.603458 -2.356274 -2.356274 0.109090 - 2 1 1 0 -0.067798 0.059166 0.059166 -0.186130 - 2 1 0 1 -0.210550 -0.001040 -0.001040 -0.208470 - 2 0 2 0 -3.297504 -2.650782 -2.650782 2.004060 - 2 0 1 1 -0.167337 -0.067204 -0.067204 -0.032929 - 2 0 0 2 -4.177915 -2.332925 -2.332925 0.487935 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36437121890055 2.071826911371554E-002 + Line search: + step= 1.00 grad=-3.4D-04 hess= 1.6D-04 energy= -74.589379 mode=accept + new step= 1.00 predicted energy= -74.589379 + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.03942325 -1.35777043 -0.12811753 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + - Parallel integral file used 8 records with 0 large values + Effective nuclear repulsion energy (a.u.) 15.6528308444 + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1975889172 -0.8577057760 -0.7894631760 + + + NWChem DFT Module + ----------------- + + + The DFT is already converged + Total DFT energy = -74.610096771645 + + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -2594,36 +5837,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.230032 -1.324385 -0.224849 -0.096127 0.595702 0.084223 - + 3 H -0.039423 -1.357770 -0.128118 0.018089 0.594783 0.053515 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.01 | 0.01 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.362889512097286 - 1.9775453659173336E-002 - spring forces : -0.1061467300938665 - 0.6111275210478943 0.1037549897195411 - spring deriv : -0.6288951209728588 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36437121890055 2.071826911371554E-002 + spring forces : 1.859994408133046E-002 0.640597925959704 + 6.044602228937863E-002 + spring deriv : -0.643712189005545 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -74.58755250 -8.0D-03 0.01953 0.00894 0.05760 0.15645 4.7 +@ 9 -74.58937850 -1.8D-04 0.04581 0.01545 0.01862 0.04436 4.7 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2641,12 +5883,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2659,7 +5901,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2674,7 +5916,323 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + + #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6082567735 -9.03D+01 7.63D-04 1.80D-04 2.2 + d= 0,ls=0.0,diis 2 -74.6082771956 -2.04D-05 1.19D-04 9.49D-06 2.2 + d= 0,ls=0.0,diis 3 -74.6082774894 -2.94D-07 5.74D-05 5.98D-06 2.2 + d= 0,ls=0.0,diis 4 -74.6082779409 -4.51D-07 9.54D-06 1.32D-07 2.3 + + + Total DFT energy = -74.608277940900 + One electron energy = -132.256666308326 + Coulomb energy = 51.294727366865 + Exchange-Corr. energy = -9.311349070215 + Nuclear repulsion energy = 15.665010070776 + + Numeric. integr. density = 9.999998285838 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.858821D+01 + MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989440 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.106091D+00 + MO Center= 6.8D-02, 1.9D-02, -2.1D-01, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.429027 1 O s 16 0.339890 2 H s + 1 -0.234829 1 O s 5 -0.212957 1 O pz + 6 0.185626 1 O s 18 0.159952 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.732523D-01 + MO Center= -3.9D-03, -2.3D-01, -2.8D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.539710 1 O py 18 -0.284712 3 H s + 16 0.279196 2 H s 5 -0.231117 1 O pz + 6 -0.150219 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.209869D-01 + MO Center= -5.2D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.537561 1 O pz 9 0.342015 1 O pz + 6 0.322196 1 O s 4 0.270783 1 O py + 8 0.170199 1 O py 2 0.161242 1 O s + 3 -0.154286 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.786044D-01 + MO Center= 6.8D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634547 1 O px 7 0.458728 1 O px + 5 0.200228 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.214582D-01 + MO Center= 7.4D-02, -5.9D-01, -3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.949189 1 O s 19 -1.416783 3 H s + 17 -1.084208 2 H s 8 -0.265028 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.092448D-01 + MO Center= 1.6D-01, 1.2D-02, -5.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.630486 2 H s 19 -1.803893 3 H s + 6 -0.848575 1 O s 8 -0.719439 1 O py + 4 -0.272413 1 O py 9 0.248973 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.585626D-01 + MO Center= -7.5D-02, 2.5D-02, 2.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.309706 1 O pz 17 1.046121 2 H s + 6 -0.777593 1 O s 5 -0.692772 1 O pz + 16 0.494834 2 H s 7 -0.421438 1 O px + 19 -0.261207 3 H s 4 -0.254560 1 O py + 2 -0.231006 1 O s 3 0.204181 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085539D-01 + MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000114 1 O px 3 -0.898328 1 O px + 9 0.315582 1 O pz 5 -0.283464 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.296825D-01 + MO Center= -1.9D-02, 7.3D-02, 7.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.102304 1 O py 17 -1.591316 2 H s + 19 1.372764 3 H s 18 0.893700 3 H s + 9 -0.438641 1 O pz 16 -0.367968 2 H s + 4 -0.365330 1 O py 7 0.257502 1 O px + 13 0.154891 1 O dyy + + Vector 11 Occ=0.000000D+00 E= 1.099353D+00 + MO Center= 2.9D-02, -1.9D-01, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.179580 1 O s 17 -1.971449 2 H s + 19 1.081070 3 H s 8 0.981530 1 O py + 18 -0.785910 3 H s 4 -0.653357 1 O py + 9 -0.579698 1 O pz 16 -0.497581 2 H s + 13 -0.453362 1 O dyy 7 0.238523 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.241014D+00 + MO Center= 2.5D-02, -3.4D-01, -1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.668345 1 O s 2 -1.552076 1 O s + 17 -1.365351 2 H s 19 -1.293514 3 H s + 15 -0.511899 1 O dzz 4 0.442968 1 O py + 9 -0.416718 1 O pz 16 -0.415423 2 H s + 10 -0.384453 1 O dxx 8 -0.348633 1 O py + + Vector 13 Occ=0.000000D+00 E= 1.530003D+00 + MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.408486 1 O s 17 -1.596335 2 H s + 14 -1.298941 1 O dyz 2 -0.988788 1 O s + 9 -0.473939 1 O pz 11 0.440358 1 O dxy + 8 0.432608 1 O py 10 -0.340465 1 O dxx + 12 -0.321618 1 O dxz 4 -0.274338 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.595246D+00 + MO Center= 8.7D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.503031 1 O dxy 14 0.512134 1 O dyz + 12 -0.497926 1 O dxz 10 0.270013 1 O dxx + 15 -0.184003 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.674927D+00 + MO Center= -5.2D-03, 8.4D-03, 1.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.872673 1 O dxz 15 -0.666882 1 O dzz + 14 -0.649954 1 O dyz 10 0.640195 1 O dxx + 6 -0.212775 1 O s 17 0.212855 2 H s + 2 0.190738 1 O s + + + center of mass + -------------- + x = 0.01088546 y = -0.04791025 z = -0.04309824 + + moments of inertia (a.u.) + ------------------ + 2.483790485620 -0.186907949973 0.144863663283 + -0.186907949973 0.475586921043 0.221707525487 + 0.144863663283 0.221707525487 2.120801520474 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.121048 -0.036742 -0.036742 0.194531 + 1 0 1 0 -0.379343 0.238424 0.238424 -0.856191 + 1 0 0 1 -0.451715 0.159241 0.159241 -0.770197 + + 2 2 0 0 -4.630740 -2.344360 -2.344360 0.057979 + 2 1 1 0 0.159090 -0.008524 -0.008524 0.176137 + 2 1 0 1 -0.171724 -0.009801 -0.009801 -0.152123 + 2 0 2 0 -3.256849 -2.673171 -2.673171 2.089494 + 2 0 1 1 -0.246183 -0.031549 -0.031549 -0.183086 + 2 0 0 2 -4.193921 -2.321574 -2.321574 0.449227 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36127958009462 1.877593468286717E-002 + Line search: + step= 1.00 grad=-2.0D-04 hess= 7.8D-05 energy= -74.589502 mode=downhill + new step= 1.29 predicted energy= -74.589509 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.04337697 -1.35581167 -0.10320692 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6683565507 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1936351967 -0.8557470201 -0.7645525699 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2691,12 +6249,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Time after variat. SCF: 2.3 Time prior to 1st pass: 2.3 - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -2705,241 +6263,242 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6190988978 -9.02D+01 4.27D-03 6.10D-03 2.4 - d= 0,ls=0.0,diis 2 -74.6198241859 -7.25D-04 6.93D-04 2.84D-04 2.4 - d= 0,ls=0.0,diis 3 -74.6198327505 -8.56D-06 3.34D-04 1.96D-04 2.4 - d= 0,ls=0.0,diis 4 -74.6198481874 -1.54D-05 4.67D-05 4.08D-06 2.4 - d= 0,ls=0.0,diis 5 -74.6198485092 -3.22D-07 7.77D-07 4.64D-10 2.4 + d= 0,ls=0.0,diis 1 -74.6077659548 -9.03D+01 2.24D-04 1.54D-05 2.3 + d= 0,ls=0.0,diis 2 -74.6077677150 -1.76D-06 3.41D-05 7.69D-07 2.3 + d= 0,ls=0.0,diis 3 -74.6077677387 -2.37D-08 1.64D-05 4.86D-07 2.3 + d= 0,ls=0.0,diis 4 -74.6077677753 -3.67D-08 2.75D-06 1.12D-08 2.3 - Total DFT energy = -74.619848509222 - One electron energy = -132.125931818567 - Coulomb energy = 51.228607942697 - Exchange-Corr. energy = -9.303707268687 - Nuclear repulsion energy = 15.581182635335 + Total DFT energy = -74.607767775330 + One electron energy = -132.261437462574 + Coulomb energy = 51.296900813965 + Exchange-Corr. energy = -9.311587677469 + Nuclear repulsion energy = 15.668356550748 - Numeric. integr. density = 9.999999386587 + Numeric. integr. density = 9.999998216828 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858949D+01 - MO Center= 1.2D-04, 1.3D-04, -3.1D-04, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.858814D+01 + MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989493 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.110039D+00 - MO Center= 8.9D-02, 2.1D-02, -2.1D-01, r^2= 3.6D-01 + 1 0.989437 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.105793D+00 + MO Center= 6.8D-02, 1.9D-02, -2.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.428487 1 O s 16 0.339615 2 H s - 1 -0.233240 1 O s 5 -0.213749 1 O pz - 6 0.179025 1 O s 18 0.158386 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.597852D-01 - MO Center= 3.3D-02, -2.3D-01, -2.8D-02, r^2= 4.6D-01 + 2 0.429056 1 O s 16 0.339945 2 H s + 1 -0.234922 1 O s 5 -0.212500 1 O pz + 6 0.186071 1 O s 18 0.159950 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.740133D-01 + MO Center= -4.1D-03, -2.3D-01, -2.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.544986 1 O py 18 0.281518 3 H s - 16 -0.276400 2 H s 5 0.233893 1 O pz - 6 0.153171 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.251611D-01 - MO Center= -8.4D-02, 8.5D-02, 1.8D-01, r^2= 5.0D-01 + 4 0.539262 1 O py 18 -0.284897 3 H s + 16 0.279335 2 H s 5 -0.232158 1 O pz + 6 -0.150150 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.207069D-01 + MO Center= -5.2D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.509515 1 O pz 6 0.337104 1 O s - 9 0.320536 1 O pz 4 0.249908 1 O py - 3 -0.241001 1 O px 2 0.168116 1 O s - 8 0.155585 1 O py 7 -0.151464 1 O px - - Vector 5 Occ=2.000000D+00 E=-2.780431D-01 - MO Center= 1.1D-02, -7.3D-03, -2.3D-02, r^2= 5.7D-01 + 5 0.537197 1 O pz 9 0.342048 1 O pz + 6 0.321226 1 O s 4 0.272057 1 O py + 8 0.171119 1 O py 2 0.160785 1 O s + 3 -0.154506 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.786218D-01 + MO Center= 6.8D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.610146 1 O px 7 0.441539 1 O px - 5 0.261084 1 O pz 9 0.188936 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.183718D-01 - MO Center= 2.0D-01, -6.0D-01, -3.4D-01, r^2= 2.4D+00 + 3 0.634497 1 O px 7 0.458675 1 O px + 5 0.200500 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.216205D-01 + MO Center= 7.4D-02, -5.9D-01, -3.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.917322 1 O s 19 -1.410491 3 H s - 17 -1.059614 2 H s 8 -0.274795 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.101838D-01 - MO Center= 2.1D-01, 3.1D-02, -5.0D-01, r^2= 2.8D+00 + 6 1.950704 1 O s 19 -1.417340 3 H s + 17 -1.085138 2 H s 8 -0.264603 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.091631D-01 + MO Center= 1.6D-01, 1.1D-02, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.655419 2 H s 19 1.792904 3 H s - 6 0.890488 1 O s 8 0.720793 1 O py - 4 0.277494 1 O py 9 -0.250119 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.544525D-01 - MO Center= -1.1D-01, 6.5D-03, 2.6D-01, r^2= 1.3D+00 + 17 2.628988 2 H s 19 -1.803618 3 H s + 6 -0.846863 1 O s 8 -0.719113 1 O py + 4 -0.272054 1 O py 9 0.250672 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.588126D-01 + MO Center= -7.4D-02, 2.6D-02, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.287476 1 O pz 17 1.097795 2 H s - 6 -0.780011 1 O s 5 -0.653370 1 O pz - 7 -0.527630 1 O px 16 0.516289 2 H s - 3 0.299711 1 O px 19 -0.277979 3 H s - 8 -0.253246 1 O py 2 -0.240996 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.088307D-01 - MO Center= -1.2D-03, -6.2D-03, 4.1D-03, r^2= 1.2D+00 + 9 1.308492 1 O pz 17 1.043016 2 H s + 6 -0.777506 1 O s 5 -0.692806 1 O pz + 16 0.493600 2 H s 7 -0.421211 1 O px + 19 -0.260218 3 H s 4 -0.256704 1 O py + 2 -0.230327 1 O s 3 0.204539 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085402D-01 + MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.962021 1 O px 3 -0.864376 1 O px - 9 0.411652 1 O pz 5 -0.369870 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.177665D-01 - MO Center= -3.5D-02, 9.5D-02, 6.0D-02, r^2= 1.4D+00 + 7 1.000019 1 O px 3 -0.898234 1 O px + 9 0.316005 1 O pz 5 -0.283841 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.304125D-01 + MO Center= -1.9D-02, 7.1D-02, 7.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -2.030303 1 O py 17 1.498596 2 H s - 19 -1.230594 3 H s 18 -0.917381 3 H s - 9 0.379701 1 O pz 16 0.367956 2 H s - 4 0.344766 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.105834D+00 - MO Center= 7.3D-02, -2.8D-01, -1.1D-01, r^2= 1.1D+00 + 8 2.104923 1 O py 17 -1.594761 2 H s + 19 1.379436 3 H s 18 0.892751 3 H s + 9 -0.447366 1 O pz 4 -0.366103 1 O py + 16 -0.367345 2 H s 7 0.259344 1 O px + 13 0.156391 1 O dyy + + Vector 11 Occ=0.000000D+00 E= 1.098568D+00 + MO Center= 2.9D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.876150 2 H s 6 1.691059 1 O s - 19 1.257568 3 H s 8 1.058175 1 O py - 18 -0.799945 3 H s 4 -0.713878 1 O py - 9 -0.560607 1 O pz 16 -0.433204 2 H s - 13 -0.414607 1 O dyy - - Vector 12 Occ=0.000000D+00 E= 1.232315D+00 - MO Center= 9.5D-02, -2.6D-01, -1.7D-01, r^2= 1.7D+00 + 6 2.200303 1 O s 17 -1.975493 2 H s + 19 1.073533 3 H s 8 0.979079 1 O py + 18 -0.784391 3 H s 4 -0.650447 1 O py + 9 -0.581979 1 O pz 16 -0.501038 2 H s + 13 -0.453979 1 O dyy 7 0.238780 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.241598D+00 + MO Center= 2.4D-02, -3.4D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -4.887135 1 O s 2 1.565734 1 O s - 17 1.552599 2 H s 19 1.183303 3 H s - 15 0.480978 1 O dzz 9 0.479106 1 O pz - 16 0.457007 2 H s 13 0.414263 1 O dyy - 4 -0.381259 1 O py 10 0.352999 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.532602D+00 - MO Center= 5.9D-02, 1.7D-01, -1.8D-01, r^2= 8.6D-01 + 6 4.657348 1 O s 2 -1.551222 1 O s + 17 -1.358044 2 H s 19 -1.296879 3 H s + 15 -0.513935 1 O dzz 4 0.445137 1 O py + 9 -0.411951 1 O pz 16 -0.413391 2 H s + 10 -0.385611 1 O dxx 8 -0.349719 1 O py + + Vector 13 Occ=0.000000D+00 E= 1.529887D+00 + MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.340065 1 O s 17 1.570814 2 H s - 14 1.295452 1 O dyz 2 0.970303 1 O s - 11 -0.488520 1 O dxy 9 0.463858 1 O pz - 8 -0.438747 1 O py 10 0.388167 1 O dxx - 4 0.276924 1 O py 5 -0.232821 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.601251D+00 - MO Center= 3.5D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 + 6 2.411960 1 O s 17 -1.597418 2 H s + 14 -1.297776 1 O dyz 2 -0.989637 1 O s + 9 -0.474672 1 O pz 11 0.439630 1 O dxy + 8 0.432057 1 O py 10 -0.339903 1 O dxx + 12 -0.323556 1 O dxz 4 -0.274090 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.594895D+00 + MO Center= 8.7D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.488603 1 O dxy 14 0.581039 1 O dyz - 12 -0.518436 1 O dxz 15 -0.241085 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.667842D+00 - MO Center= -7.8D-03, 8.2D-03, 1.7D-02, r^2= 6.2D-01 + 11 1.501583 1 O dxy 14 0.512166 1 O dyz + 12 -0.501179 1 O dxz 10 0.270381 1 O dxx + 15 -0.185371 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.675371D+00 + MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.179717 1 O dxz 15 0.564828 1 O dzz - 10 -0.493662 1 O dxx 14 0.490761 1 O dyz - 11 -0.323271 1 O dxy 6 0.251771 1 O s - 17 -0.250509 2 H s 2 -0.217024 1 O s - + 12 0.873245 1 O dxz 15 -0.664704 1 O dzz + 14 -0.654142 1 O dyz 10 0.640694 1 O dxx + 6 -0.210346 1 O s 17 0.210562 2 H s + 2 0.189048 1 O s + center of mass -------------- - x = 0.02322163 y = -0.04839383 z = -0.04386935 + x = 0.01083533 y = -0.04788542 z = -0.04278241 moments of inertia (a.u.) ------------------ - 2.508658398623 0.105129675270 0.161621941217 - 0.105129675270 0.500120218018 0.202851003093 - 0.161621941217 0.202851003093 2.166188632125 - + 2.481902566408 -0.188064899136 0.145112673421 + -0.188064899136 0.474966317948 0.229176740172 + 0.145112673421 0.229176740172 2.119728452635 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.120702 -0.036467 -0.036467 0.193635 + 1 0 1 0 -0.379691 0.238028 0.238028 -0.855747 + 1 0 0 1 -0.449313 0.157620 0.157620 -0.764553 + + 2 2 0 0 -4.630131 -2.344094 -2.344094 0.058056 + 2 1 1 0 0.159667 -0.008833 -0.008833 0.177332 + 2 1 0 1 -0.171765 -0.009747 -0.009747 -0.152270 + 2 0 2 0 -3.257130 -2.672710 -2.672710 2.088290 + 2 0 1 1 -0.250538 -0.029876 -0.029876 -0.190786 + 2 0 0 2 -4.194233 -2.321132 -2.321132 0.448030 + - 1 1 0 0 0.227658 -0.093665 -0.093665 0.414987 - 1 0 1 0 -0.373561 0.245636 0.245636 -0.864833 - 1 0 0 1 -0.451759 0.166109 0.166109 -0.783977 + Parallel integral file used 3 records with 0 large values - 2 2 0 0 -4.621692 -2.354771 -2.354771 0.087850 - 2 1 1 0 -0.029005 0.047696 0.047696 -0.124396 - 2 1 0 1 -0.191897 -0.006663 -0.006663 -0.178572 - 2 0 2 0 -3.256506 -2.684758 -2.684758 2.113009 - 2 0 1 1 -0.243787 -0.040226 -0.040226 -0.163336 - 2 0 0 2 -4.205628 -2.329022 -2.329022 0.452417 + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell - Parallel integral file used 8 records with 0 large values - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.381903787741655 - 3.3541152232150262E-002 - Line search: - step= 1.00 grad=-1.9D-03 hess= 3.1D-03 energy= -74.586307 mode=bracket - new step= 0.30 predicted energy= -74.587838 + DFT ENERGY GRADIENTS - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.21433059 -1.33660455 -0.19401773 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6548116988 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.4513427640 -0.8365398997 -0.8553633832 + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.043377 -1.355812 -0.103207 0.019722 0.605433 0.044974 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36042585797012 1.825642155712531E-002 + spring forces : 1.926669365735304E-002 0.602209101910374 + 4.584128307890724E-002 + spring deriv : -0.604258579701196 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -74.58951135 -1.3D-04 0.00322 0.00112 0.00843 0.02491 5.0 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2957,12 +6516,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2975,7 +6534,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2990,7 +6549,373 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6080809659 -9.03D+01 6.21D-04 1.18D-04 2.4 + d= 0,ls=0.0,diis 2 -74.6080952608 -1.43D-05 5.43D-05 2.02D-06 2.5 + d= 0,ls=0.0,diis 3 -74.6080954093 -1.49D-07 1.79D-05 3.61D-07 2.5 + d= 0,ls=0.0,diis 4 -74.6080954378 -2.85D-08 4.43D-06 4.15D-08 2.5 + + + Total DFT energy = -74.608095437817 + One electron energy = -132.255376708934 + Coulomb energy = 51.294046174272 + Exchange-Corr. energy = -9.311178236052 + Nuclear repulsion energy = 15.664413332897 + + Numeric. integr. density = 9.999998029468 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.858803D+01 + MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989432 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.104605D+00 + MO Center= 6.8D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.429136 1 O s 16 0.340295 2 H s + 1 -0.235130 1 O s 5 -0.211499 1 O pz + 6 0.187498 1 O s 18 0.159235 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.755623D-01 + MO Center= -5.6D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.537546 1 O py 18 -0.285318 3 H s + 16 0.279479 2 H s 5 -0.234589 1 O pz + 6 -0.150711 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.197803D-01 + MO Center= -5.1D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.536921 1 O pz 9 0.342718 1 O pz + 6 0.318465 1 O s 4 0.275549 1 O py + 8 0.173756 1 O py 2 0.159404 1 O s + 3 -0.152458 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.785375D-01 + MO Center= 6.7D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634748 1 O px 7 0.458913 1 O px + 5 0.199337 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.219079D-01 + MO Center= 6.9D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.951998 1 O s 19 -1.420135 3 H s + 17 -1.083743 2 H s 8 -0.265066 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.087891D-01 + MO Center= 1.6D-01, 1.3D-02, -4.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.624935 2 H s 19 -1.796174 3 H s + 6 -0.848081 1 O s 8 -0.717190 1 O py + 4 -0.270993 1 O py 9 0.254742 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.595463D-01 + MO Center= -7.2D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.306449 1 O pz 17 1.035848 2 H s + 6 -0.776412 1 O s 5 -0.693847 1 O pz + 16 0.490595 2 H s 7 -0.417535 1 O px + 4 -0.262185 1 O py 19 -0.259200 3 H s + 2 -0.228607 1 O s 3 0.202522 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085392D-01 + MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000422 1 O px 3 -0.898636 1 O px + 9 0.314173 1 O pz 5 -0.282208 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.322235D-01 + MO Center= -1.9D-02, 6.6D-02, 7.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.103964 1 O py 17 -1.591202 2 H s + 19 1.383810 3 H s 18 0.894024 3 H s + 9 -0.465048 1 O pz 4 -0.365639 1 O py + 16 -0.362901 2 H s 7 0.269416 1 O px + 13 0.162194 1 O dyy + + Vector 11 Occ=0.000000D+00 E= 1.094696D+00 + MO Center= 2.8D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.221665 1 O s 17 -1.983559 2 H s + 19 1.070427 3 H s 8 0.984865 1 O py + 18 -0.778923 3 H s 4 -0.647309 1 O py + 9 -0.586562 1 O pz 16 -0.509351 2 H s + 13 -0.450001 1 O dyy 7 0.241955 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.242541D+00 + MO Center= 2.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.642514 1 O s 2 -1.550030 1 O s + 17 -1.354570 2 H s 19 -1.295619 3 H s + 15 -0.518193 1 O dzz 4 0.446392 1 O py + 16 -0.411028 2 H s 9 -0.404336 1 O pz + 10 -0.387755 1 O dxx 8 -0.345101 1 O py + + Vector 13 Occ=0.000000D+00 E= 1.529761D+00 + MO Center= 6.8D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.420953 1 O s 17 -1.599902 2 H s + 14 -1.294458 1 O dyz 2 -0.991844 1 O s + 9 -0.476506 1 O pz 11 0.435555 1 O dxy + 8 0.430234 1 O py 10 -0.337607 1 O dxx + 12 -0.331763 1 O dxz 4 -0.273226 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.594089D+00 + MO Center= 8.9D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.496549 1 O dxy 12 -0.509582 1 O dxz + 14 0.510021 1 O dyz 10 0.275947 1 O dxx + 15 -0.187244 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.676719D+00 + MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.864651 1 O dxz 14 -0.667864 1 O dyz + 15 -0.662204 1 O dzz 10 0.644791 1 O dxx + 17 0.203660 2 H s 6 -0.202396 1 O s + 2 0.183566 1 O s + + + center of mass + -------------- + x = 0.01037433 y = -0.04795492 z = -0.04198915 + + moments of inertia (a.u.) + ------------------ + 2.483642799383 -0.199002133333 0.145496621506 + -0.199002133333 0.474395765813 0.247804237403 + 0.145496621506 0.247804237403 2.123968877696 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.116846 -0.034275 -0.034275 0.185397 + 1 0 1 0 -0.381455 0.237767 0.237767 -0.856989 + 1 0 0 1 -0.443297 0.153540 0.153540 -0.750376 + + 2 2 0 0 -4.629526 -2.344183 -2.344183 0.058839 + 2 1 1 0 0.166370 -0.011098 -0.011098 0.188566 + 2 1 0 1 -0.171440 -0.009644 -0.009644 -0.152152 + 2 0 2 0 -3.256560 -2.674110 -2.674110 2.091659 + 2 0 1 1 -0.261538 -0.025821 -0.025821 -0.209896 + 2 0 0 2 -4.196039 -2.320672 -2.320672 0.445305 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36095008255372 1.857456281652934E-002 + Line search: + step= 1.00 grad=-2.0D-05 hess= 1.1D-05 energy= -74.589521 mode=accept + new step= 1.00 predicted energy= -74.589521 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.05161546 -1.35705360 -0.08903082 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6644133329 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1853967142 -0.8569889542 -0.7503764714 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.608095437817 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.051615 -1.357054 -0.089031 0.022983 0.603682 0.039535 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36095008255372 1.857456281652934E-002 + spring forces : 2.311595651939434E-002 0.607755789637502 + 3.987240959456342E-002 + spring deriv : -0.609500825537248 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -74.58952088 -9.5D-06 0.00407 0.00136 0.00548 0.01418 5.2 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3007,1591 +6932,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Time after variat. SCF: 2.5 Time prior to 1st pass: 2.5 - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6103358467 -9.03D+01 2.97D-03 2.97D-03 2.5 - d= 0,ls=0.0,diis 2 -74.6106883844 -3.53D-04 4.33D-04 1.23D-04 2.6 - d= 0,ls=0.0,diis 3 -74.6106931453 -4.76D-06 2.10D-04 7.27D-05 2.6 - d= 0,ls=0.0,diis 4 -74.6106987900 -5.64D-06 3.62D-05 2.53D-06 2.6 - d= 0,ls=0.0,diis 5 -74.6106989887 -1.99D-07 3.57D-07 1.29D-10 2.6 - - - Total DFT energy = -74.610698988700 - One electron energy = -132.233344660466 - Coulomb energy = 51.277679850367 - Exchange-Corr. energy = -9.309845877442 - Nuclear repulsion energy = 15.654811698841 - - Numeric. integr. density = 9.999998803218 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858980D+01 - MO Center= 1.2D-04, 1.3D-04, -3.1D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.989508 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.118217D+00 - MO Center= 9.3D-02, 1.6D-02, -2.2D-01, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.427845 1 O s 16 0.337193 2 H s - 1 -0.232275 1 O s 5 -0.218415 1 O pz - 6 0.170624 1 O s 18 0.164598 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.534203D-01 - MO Center= 3.9D-02, -2.2D-01, -4.2D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.553904 1 O py 18 0.279766 3 H s - 16 -0.276818 2 H s 5 0.221863 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.306624D-01 - MO Center= -8.8D-02, 8.2D-02, 1.9D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.512058 1 O pz 6 0.350354 1 O s - 9 0.317672 1 O pz 3 -0.243885 1 O px - 4 0.231280 1 O py 2 0.175246 1 O s - 7 -0.151134 1 O px - - Vector 5 Occ=2.000000D+00 E=-2.790869D-01 - MO Center= 1.1D-02, -7.2D-03, -2.4D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.609236 1 O px 7 -0.440202 1 O px - 5 -0.263307 1 O pz 9 -0.190252 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.174224D-01 - MO Center= 2.3D-01, -5.6D-01, -4.0D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.920781 1 O s 19 -1.393032 3 H s - 17 -1.078751 2 H s 8 -0.264276 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.127687D-01 - MO Center= 2.2D-01, 1.8D-02, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.682215 2 H s 19 -1.859322 3 H s - 6 -0.864426 1 O s 8 -0.731504 1 O py - 4 -0.281961 1 O py 9 0.230005 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.502934D-01 - MO Center= -1.2D-01, -6.6D-03, 2.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.293008 1 O pz 17 1.127750 2 H s - 6 -0.795130 1 O s 5 -0.648134 1 O pz - 16 0.531022 2 H s 7 -0.528289 1 O px - 8 -0.312830 1 O py 3 0.298867 1 O px - 19 -0.275371 3 H s 2 -0.246392 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.086377D-01 - MO Center= -1.1D-03, -6.0D-03, 4.0D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.960332 1 O px 3 -0.862403 1 O px - 9 0.415048 1 O pz 5 -0.372724 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.099663D-01 - MO Center= -3.9D-02, 1.2D-01, 6.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -2.039089 1 O py 17 1.536032 2 H s - 19 -1.256907 3 H s 18 -0.901740 3 H s - 16 0.388152 2 H s 4 0.348548 1 O py - 9 0.302378 1 O pz 6 -0.199026 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.130940D+00 - MO Center= 8.3D-02, -3.0D-01, -1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.817389 2 H s 6 -1.511859 1 O s - 19 -1.286362 3 H s 8 -1.030324 1 O py - 18 0.820101 3 H s 4 0.732206 1 O py - 9 0.525233 1 O pz 13 0.422867 1 O dyy - 16 0.378708 2 H s - - Vector 12 Occ=0.000000D+00 E= 1.231954D+00 - MO Center= 1.1D-01, -2.3D-01, -1.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.983634 1 O s 17 -1.603936 2 H s - 2 -1.575787 1 O s 19 -1.168636 3 H s - 9 -0.530117 1 O pz 16 -0.467976 2 H s - 15 -0.459749 1 O dzz 13 -0.456467 1 O dyy - 4 0.354951 1 O py 14 0.342852 1 O dyz - - Vector 13 Occ=0.000000D+00 E= 1.533490D+00 - MO Center= 5.4D-02, 1.7D-01, -1.6D-01, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.253701 1 O s 17 1.534842 2 H s - 14 1.304507 1 O dyz 2 0.943219 1 O s - 11 -0.477043 1 O dxy 9 0.446168 1 O pz - 8 -0.442523 1 O py 10 0.401301 1 O dxx - 4 0.277883 1 O py 5 -0.224770 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.604797D+00 - MO Center= 2.5D-04, 5.1D-03, -1.7D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.503769 1 O dxy 14 -0.596905 1 O dyz - 12 0.478502 1 O dxz 15 0.220752 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.659469D+00 - MO Center= -7.0D-03, 8.3D-03, 1.4D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.192308 1 O dxz 15 -0.578998 1 O dzz - 10 0.482477 1 O dxx 14 -0.408918 1 O dyz - 6 -0.310936 1 O s 17 0.298618 2 H s - 11 0.288185 1 O dxy 2 0.254141 1 O s - 13 0.183329 1 O dyy 16 -0.151524 2 H s - - - center of mass - -------------- - x = 0.02525599 y = -0.04681064 z = -0.04786395 - - moments of inertia (a.u.) - ------------------ - 2.450523751904 0.147975110953 0.178110750129 - 0.147975110953 0.528899646867 0.112302648036 - 0.178110750129 0.112302648036 2.104470295545 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.242845 -0.104249 -0.104249 0.451343 - 1 0 1 0 -0.355986 0.240277 0.240277 -0.836540 - 1 0 0 1 -0.481484 0.186940 0.186940 -0.855363 - - 2 2 0 0 -4.608707 -2.355410 -2.355410 0.102112 - 2 1 1 0 -0.056389 0.055782 0.055782 -0.167954 - 2 1 0 1 -0.204287 -0.002978 -0.002978 -0.198331 - 2 0 2 0 -3.284359 -2.660468 -2.660468 2.036576 - 2 0 1 1 -0.189843 -0.059226 -0.059226 -0.071391 - 2 0 0 2 -4.186946 -2.330983 -2.330983 0.475021 - - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.214331 -1.336605 -0.194018 -0.087816 0.584150 0.071245 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.367513146746979 - 2.2790124918395868E-002 - spring forces : -0.1058134825106676 - 0.6598721139909101 9.5785168288464936E-002 - spring deriv : -0.6751314674697939 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -74.58790886 -3.6D-04 0.07572 0.02720 0.01223 0.03083 5.4 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 - - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6111891504 -9.03D+01 1.36D-03 5.65D-04 2.8 - d= 0,ls=0.0,diis 2 -74.6112589886 -6.98D-05 1.16D-04 9.58D-06 2.9 - d= 0,ls=0.0,diis 3 -74.6112597154 -7.27D-07 3.19D-05 1.30D-06 2.9 - d= 0,ls=0.0,diis 4 -74.6112598245 -1.09D-07 4.12D-06 3.05D-08 2.9 - - - Total DFT energy = -74.611259824518 - One electron energy = -132.228304078452 - Coulomb energy = 51.276553157648 - Exchange-Corr. energy = -9.309626801774 - Nuclear repulsion energy = 15.650117898061 - - Numeric. integr. density = 9.999999179944 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858953D+01 - MO Center= 1.2D-04, 1.3D-04, -3.1D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989497 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.115696D+00 - MO Center= 9.0D-02, 1.7D-02, -2.2D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.428109 1 O s 16 0.337746 2 H s - 1 -0.232736 1 O s 5 -0.216927 1 O pz - 6 0.173523 1 O s 18 0.163449 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.569096D-01 - MO Center= 3.5D-02, -2.2D-01, -3.8D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.551497 1 O py 18 -0.280622 3 H s - 16 0.277106 2 H s 5 -0.225051 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.287836D-01 - MO Center= -8.5D-02, 8.4D-02, 1.8D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.513758 1 O pz 6 -0.345349 1 O s - 9 -0.320269 1 O pz 4 -0.238837 1 O py - 3 0.237031 1 O px 2 -0.172683 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.789179D-01 - MO Center= 1.1D-02, -7.3D-03, -2.4D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.612025 1 O px 7 -0.442313 1 O px - 5 -0.258370 1 O pz 9 -0.186725 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.181179D-01 - MO Center= 2.1D-01, -5.7D-01, -3.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.924953 1 O s 19 -1.397710 3 H s - 17 -1.078562 2 H s 8 -0.265597 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.120399D-01 - MO Center= 2.1D-01, 1.7D-02, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.671572 2 H s 19 -1.845624 3 H s - 6 -0.863646 1 O s 8 -0.729566 1 O py - 4 -0.280470 1 O py 9 0.235623 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.518874D-01 - MO Center= -1.1D-01, -7.0D-05, 2.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.293504 1 O pz 17 -1.113849 2 H s - 6 0.790328 1 O s 5 0.653134 1 O pz - 16 -0.524414 2 H s 7 0.522152 1 O px - 3 -0.292894 1 O px 8 0.283436 1 O py - 19 0.274079 3 H s 2 0.244173 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.086514D-01 - MO Center= -1.2D-03, -6.1D-03, 4.0D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.964737 1 O px 3 -0.866429 1 O px - 9 0.407268 1 O pz 5 -0.365767 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.133505D-01 - MO Center= -3.6D-02, 1.1D-01, 6.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 2.052220 1 O py 17 -1.544869 2 H s - 19 1.272499 3 H s 18 0.901319 3 H s - 16 -0.385301 2 H s 4 -0.351915 1 O py - 9 -0.333380 1 O pz 6 0.171579 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.124854D+00 - MO Center= 7.6D-02, -2.8D-01, -1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.854592 2 H s 6 1.663466 1 O s - 19 1.243061 3 H s 8 1.019774 1 O py - 18 -0.816513 3 H s 4 -0.717007 1 O py - 9 -0.541955 1 O pz 13 -0.433935 1 O dyy - 16 -0.403914 2 H s - - Vector 12 Occ=0.000000D+00 E= 1.232760D+00 - MO Center= 9.8D-02, -2.6D-01, -1.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.921676 1 O s 2 -1.571873 1 O s - 17 -1.548570 2 H s 19 -1.201606 3 H s - 9 -0.502930 1 O pz 15 -0.470527 1 O dzz - 16 -0.458087 2 H s 13 -0.430494 1 O dyy - 4 0.377465 1 O py 10 -0.349034 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.532744D+00 - MO Center= 5.6D-02, 1.7D-01, -1.7D-01, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.289702 1 O s 17 1.550655 2 H s - 14 1.303816 1 O dyz 2 0.954571 1 O s - 11 -0.481035 1 O dxy 9 0.453182 1 O pz - 8 -0.441939 1 O py 10 0.393107 1 O dxx - 4 0.277986 1 O py 5 -0.227308 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.603107D+00 - MO Center= 3.2D-04, 5.0D-03, -1.8D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.505317 1 O dxy 14 -0.587552 1 O dyz - 12 0.486792 1 O dxz 15 0.222684 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.662546D+00 - MO Center= -7.1D-03, 8.3D-03, 1.5D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.169888 1 O dxz 15 0.583319 1 O dzz - 10 -0.498368 1 O dxx 14 0.448534 1 O dyz - 6 0.289572 1 O s 11 -0.288914 1 O dxy - 17 -0.280479 2 H s 2 -0.240950 1 O s - 13 -0.167258 1 O dyy - - - center of mass - -------------- - x = 0.02368217 y = -0.04722436 z = -0.04666312 - - moments of inertia (a.u.) - ------------------ - 2.463913272884 0.112626328564 0.170452960906 - 0.112626328564 0.513049675169 0.139259798496 - 0.170452960906 0.139259798496 2.113777399199 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.230284 -0.096467 -0.096467 0.423217 - 1 0 1 0 -0.361815 0.241059 0.241059 -0.843933 - 1 0 0 1 -0.473204 0.180350 0.180350 -0.833904 - - 2 2 0 0 -4.614969 -2.352908 -2.352908 0.090847 - 2 1 1 0 -0.033904 0.048917 0.048917 -0.131738 - 2 1 0 1 -0.198309 -0.004715 -0.004715 -0.188878 - 2 0 2 0 -3.274437 -2.665416 -2.665416 2.056395 - 2 0 1 1 -0.204820 -0.053011 -0.053011 -0.098798 - 2 0 0 2 -4.190869 -2.329012 -2.329012 0.467154 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.367764331283015 - 2.2960022971170998E-002 - Line search: - step= 1.00 grad=-4.7D-04 hess= 8.2D-05 energy= -74.588300 mode=downhill - new step= 2.88 predicted energy= -74.588591 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.13326061 -1.35791580 -0.13216109 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6299540756 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3702727847 -0.8578511483 -0.7935067433 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2.9 - Time prior to 1st pass: 2.9 - - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6133531537 -9.02D+01 2.56D-03 2.01D-03 3.0 - d= 0,ls=0.0,diis 2 -74.6136029518 -2.50D-04 2.35D-04 3.55D-05 3.0 - d= 0,ls=0.0,diis 3 -74.6136053756 -2.42D-06 8.77D-05 8.57D-06 3.0 - d= 0,ls=0.0,diis 4 -74.6136060258 -6.50D-07 2.33D-05 1.15D-06 3.1 - d= 0,ls=0.0,diis 5 -74.6136061154 -8.96D-08 5.34D-07 2.21D-10 3.1 - - - Total DFT energy = -74.613606115436 - One electron energy = -132.200216695315 - Coulomb energy = 51.264673280592 - Exchange-Corr. energy = -9.308016776341 - Nuclear repulsion energy = 15.629954075628 - - Numeric. integr. density = 9.999999256809 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858912D+01 - MO Center= 1.2D-04, 1.3D-04, -3.1D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989479 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.110844D+00 - MO Center= 8.5D-02, 1.9D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.428544 1 O s 16 0.338999 2 H s - 1 -0.233529 1 O s 5 -0.214260 1 O pz - 6 0.179008 1 O s 18 0.160659 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.627473D-01 - MO Center= 2.6D-02, -2.3D-01, -3.1D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.546380 1 O py 18 0.282127 3 H s - 16 -0.277449 2 H s 5 0.231015 1 O pz - 6 0.150579 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.252190D-01 - MO Center= -7.8D-02, 8.6D-02, 1.8D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.516842 1 O pz 6 -0.335849 1 O s - 9 -0.325164 1 O pz 4 -0.252794 1 O py - 3 0.223145 1 O px 2 -0.167791 1 O s - 8 -0.157226 1 O py - - Vector 5 Occ=2.000000D+00 E=-2.785095D-01 - MO Center= 9.8D-03, -7.5D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.617030 1 O px 7 -0.446183 1 O px - 5 -0.248619 1 O pz 9 -0.179780 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.192129D-01 - MO Center= 1.8D-01, -5.9D-01, -3.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.929657 1 O s 19 1.407642 3 H s - 17 1.074030 2 H s 8 0.269250 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.105681D-01 - MO Center= 2.0D-01, 1.9D-02, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.653200 2 H s 19 1.814768 3 H s - 6 0.868216 1 O s 8 0.724539 1 O py - 4 0.277458 1 O py 9 -0.246176 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.547876D-01 - MO Center= -1.0D-01, 1.0D-02, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.293668 1 O pz 17 -1.088820 2 H s - 6 0.782017 1 O s 5 0.662177 1 O pz - 16 -0.512763 2 H s 7 0.507621 1 O px - 3 -0.280045 1 O px 19 0.272337 3 H s - 2 0.239630 1 O s 8 0.231440 1 O py - - Vector 9 Occ=0.000000D+00 E= 8.086933D-01 - MO Center= -1.3D-03, -6.1D-03, 4.1D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.972681 1 O px 3 -0.873741 1 O px - 9 0.391922 1 O pz 5 -0.352056 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.195817D-01 - MO Center= -3.2D-02, 9.5D-02, 6.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 2.064891 1 O py 17 -1.545830 2 H s - 19 1.288147 3 H s 18 0.904272 3 H s - 9 -0.386619 1 O pz 16 -0.375752 2 H s - 4 -0.354818 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.111215D+00 - MO Center= 6.3D-02, -2.5D-01, -1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.902819 2 H s 6 1.851657 1 O s - 19 1.192944 3 H s 8 1.017690 1 O py - 18 -0.804492 3 H s 4 -0.696318 1 O py - 9 -0.564070 1 O pz 16 -0.443871 2 H s - 13 -0.439164 1 O dyy 7 0.167318 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.234475D+00 - MO Center= 8.2D-02, -2.9D-01, -1.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.830099 1 O s 2 -1.564201 1 O s - 17 -1.484395 2 H s 19 -1.232318 3 H s - 15 -0.487367 1 O dzz 9 -0.463516 1 O pz - 16 -0.444350 2 H s 4 0.403796 1 O py - 13 -0.390202 1 O dyy 10 -0.361552 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.531760D+00 - MO Center= 6.0D-02, 1.7D-01, -1.8D-01, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.347259 1 O s 17 1.574204 2 H s - 14 1.299619 1 O dyz 2 0.972102 1 O s - 11 -0.482373 1 O dxy 9 0.464274 1 O pz - 8 -0.439056 1 O py 10 0.377745 1 O dxx - 4 0.277149 1 O py 5 -0.231474 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.600148D+00 - MO Center= 4.5D-04, 4.9D-03, -1.8D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.504812 1 O dxy 14 -0.570154 1 O dyz - 12 0.503656 1 O dxz 15 0.225179 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.668138D+00 - MO Center= -7.2D-03, 8.3D-03, 1.7D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.122310 1 O dxz 15 -0.591193 1 O dzz - 10 0.529062 1 O dxx 14 -0.519473 1 O dyz - 11 0.283213 1 O dxy 6 -0.252211 1 O s - 17 0.248950 2 H s 2 0.217203 1 O s - - - center of mass - -------------- - x = 0.02071952 y = -0.04800316 z = -0.04440261 - - moments of inertia (a.u.) - ------------------ - 2.491778026381 0.045010494091 0.159153463276 - 0.045010494091 0.489674085188 0.190824384675 - 0.159153463276 0.190824384675 2.135663501433 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.206213 -0.082030 -0.082030 0.370273 - 1 0 1 0 -0.372484 0.242684 0.242684 -0.857851 - 1 0 0 1 -0.457316 0.168095 0.168095 -0.793507 - - 2 2 0 0 -4.625489 -2.349711 -2.349711 0.073933 - 2 1 1 0 0.009218 0.035827 0.035827 -0.062435 - 2 1 0 1 -0.188816 -0.007228 -0.007228 -0.174359 - 2 0 2 0 -3.257944 -2.675972 -2.675972 2.094000 - 2 0 1 1 -0.233899 -0.041324 -0.041324 -0.151252 - 2 0 0 2 -4.198216 -2.326530 -2.326530 0.454845 - - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.133261 -1.357916 -0.132161 -0.054065 0.577706 0.049703 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.370824664695780 - 2.5080665646347998E-002 - spring forces : -6.8850076862205456E-002 - 0.7015771861868602 6.8282001033625944E-002 - spring deriv : -0.7082466469577953 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.58852545 -6.2D-04 0.12387 0.04204 0.03473 0.08107 6.2 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3.2 - Time prior to 1st pass: 3.2 - - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6097163247 -9.03D+01 7.58D-04 1.89D-04 3.3 - d= 0,ls=0.0,diis 2 -74.6097382316 -2.19D-05 1.88D-04 2.60D-05 3.3 - d= 0,ls=0.0,diis 3 -74.6097392154 -9.84D-07 8.45D-05 1.42D-05 3.3 - d= 0,ls=0.0,diis 4 -74.6097403129 -1.10D-06 9.09D-06 1.04D-07 3.3 - d= 0,ls=0.0,diis 5 -74.6097403218 -8.94D-09 3.25D-07 7.87D-11 3.4 - - - Total DFT energy = -74.609740321793 - One electron energy = -132.244996368681 - Coulomb energy = 51.286178061643 - Exchange-Corr. energy = -9.310612716477 - Nuclear repulsion energy = 15.659690701722 - - Numeric. integr. density = 9.999999240594 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858897D+01 - MO Center= 1.1D-04, 1.3D-04, -3.1D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989474 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.111854D+00 - MO Center= 8.4D-02, 1.7D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.428522 1 O s 16 0.338505 2 H s - 1 -0.233602 1 O s 5 -0.214699 1 O pz - 6 0.178357 1 O s 18 0.162266 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.637255D-01 - MO Center= 2.4D-02, -2.2D-01, -3.3D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.547604 1 O py 18 0.282289 3 H s - 16 -0.277990 2 H s 5 0.229198 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.256659D-01 - MO Center= -7.6D-02, 8.7D-02, 1.8D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.519731 1 O pz 6 -0.336274 1 O s - 9 -0.326637 1 O pz 4 -0.252478 1 O py - 3 0.216599 1 O px 2 -0.168188 1 O s - 8 -0.156766 1 O py - - Vector 5 Occ=2.000000D+00 E=-2.788162D-01 - MO Center= 9.6D-03, -7.6D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.619394 1 O px 7 0.447669 1 O px - 5 0.243991 1 O pz 9 0.176345 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.195423D-01 - MO Center= 1.7D-01, -5.8D-01, -3.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.935848 1 O s 19 1.404855 3 H s - 17 1.082489 2 H s 8 0.265597 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.109498D-01 - MO Center= 2.0D-01, 1.3D-02, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.654061 2 H s 19 1.830444 3 H s - 6 0.855291 1 O s 8 0.726945 1 O py - 4 0.277686 1 O py 9 -0.243441 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.546308D-01 - MO Center= -1.0D-01, 1.1D-02, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.296248 1 O pz 17 -1.086620 2 H s - 6 0.784100 1 O s 5 0.665090 1 O pz - 16 -0.512140 2 H s 7 0.500010 1 O px - 3 -0.272567 1 O px 19 0.269151 3 H s - 2 0.239422 1 O s 8 0.225655 1 O py - - Vector 9 Occ=0.000000D+00 E= 8.086115D-01 - MO Center= -1.3D-03, -6.1D-03, 4.1D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.976291 1 O px 3 -0.876840 1 O px - 9 0.384579 1 O pz 5 -0.345404 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.198227D-01 - MO Center= -3.1D-02, 9.7D-02, 6.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -2.081450 1 O py 17 1.571788 2 H s - 19 -1.317684 3 H s 18 -0.896771 3 H s - 9 0.386284 1 O pz 16 0.381201 2 H s - 4 0.359657 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.115758D+00 - MO Center= 6.0D-02, -2.3D-01, -1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.927440 1 O s 17 1.913654 2 H s - 19 -1.159501 3 H s 8 -0.994245 1 O py - 18 0.807561 3 H s 4 0.687592 1 O py - 9 0.565125 1 O pz 13 0.452430 1 O dyy - 16 0.445896 2 H s 7 -0.175881 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.235573D+00 - MO Center= 7.7D-02, -3.0D-01, -1.6D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -4.803920 1 O s 2 1.563448 1 O s - 17 1.450060 2 H s 19 1.257398 3 H s - 15 0.489309 1 O dzz 9 0.457524 1 O pz - 16 0.438195 2 H s 4 -0.414248 1 O py - 13 0.380289 1 O dyy 10 0.364801 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.531395D+00 - MO Center= 6.1D-02, 1.7D-01, -1.7D-01, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.345164 1 O s 17 -1.573707 2 H s - 14 -1.301951 1 O dyz 2 -0.971307 1 O s - 11 0.479647 1 O dxy 9 -0.463446 1 O pz - 8 0.439618 1 O py 10 -0.374809 1 O dxx - 4 -0.277392 1 O py 5 0.230416 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.599886D+00 - MO Center= 4.9D-04, 5.0D-03, -1.8D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.511040 1 O dxy 14 0.566498 1 O dyz - 12 -0.495233 1 O dxz 15 -0.217928 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.667668D+00 - MO Center= -6.9D-03, 8.3D-03, 1.6D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.100837 1 O dxz 15 0.601787 1 O dzz - 10 -0.541166 1 O dxx 14 0.524226 1 O dyz - 11 -0.265559 1 O dxy 6 0.256603 1 O s - 17 -0.251555 2 H s 2 -0.219980 1 O s - - - center of mass - -------------- - x = 0.01990955 y = -0.04766574 z = -0.04485477 - - moments of inertia (a.u.) - ------------------ - 2.477383217209 0.025300634226 0.158678460915 - 0.025300634226 0.488081406643 0.180736556387 - 0.158678460915 0.180736556387 2.116693063571 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.199138 -0.078330 -0.078330 0.355798 - 1 0 1 0 -0.370367 0.240727 0.240727 -0.851821 - 1 0 0 1 -0.461339 0.170124 0.170124 -0.801587 - - 2 2 0 0 -4.624990 -2.347638 -2.347638 0.070285 - 2 1 1 0 0.021786 0.031925 0.031925 -0.042064 - 2 1 0 1 -0.188049 -0.007322 -0.007322 -0.173406 - 2 0 2 0 -3.261563 -2.669612 -2.669612 2.077660 - 2 0 1 1 -0.226707 -0.042791 -0.042791 -0.141125 - 2 0 0 2 -4.193612 -2.325329 -2.325329 0.457046 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364321546157586 - 2.0686306500512265E-002 - Line search: - step= 1.00 grad=-8.1D-04 hess= 2.8D-04 energy= -74.589054 mode=downhill - new step= 1.44 predicted energy= -74.589108 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.11246963 -1.34925467 -0.14376756 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6724759647 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3494818027 -0.8491900196 -0.8051132137 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 - - #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6080493927 -9.03D+01 3.32D-04 3.60D-05 3.5 - d= 0,ls=0.0,diis 2 -74.6080535915 -4.20D-06 8.13D-05 4.83D-06 3.5 - d= 0,ls=0.0,diis 3 -74.6080537703 -1.79D-07 3.67D-05 2.68D-06 3.5 - d= 0,ls=0.0,diis 4 -74.6080539779 -2.08D-07 3.92D-06 1.94D-08 3.5 - - - Total DFT energy = -74.608053977853 - One electron energy = -132.264375427511 - Coulomb energy = 51.295595879053 - Exchange-Corr. energy = -9.311750394090 - Nuclear repulsion energy = 15.672475964695 - - Numeric. integr. density = 9.999999238602 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858890D+01 - MO Center= 1.1D-04, 1.3D-04, -3.1D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989472 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.112293D+00 - MO Center= 8.3D-02, 1.7D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.428511 1 O s 16 -0.338291 2 H s - 1 0.233633 1 O s 5 0.214898 1 O pz - 6 -0.178070 1 O s 18 -0.162957 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.641339D-01 - MO Center= 2.3D-02, -2.2D-01, -3.4D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.548120 1 O py 18 -0.282356 3 H s - 16 0.278220 2 H s 5 -0.228400 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.258605D-01 - MO Center= -7.5D-02, 8.7D-02, 1.8D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.520981 1 O pz 6 0.336466 1 O s - 9 0.327271 1 O pz 4 0.252307 1 O py - 3 -0.213724 1 O px 2 0.168363 1 O s - 8 0.156545 1 O py - - Vector 5 Occ=2.000000D+00 E=-2.789472D-01 - MO Center= 9.5D-03, -7.6D-03, -2.4D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.620396 1 O px 7 -0.448296 1 O px - 5 -0.241947 1 O pz 9 -0.174830 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.196790D-01 - MO Center= 1.7D-01, -5.8D-01, -3.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.938444 1 O s 19 -1.403661 3 H s - 17 -1.086050 2 H s 8 -0.264029 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.111142D-01 - MO Center= 1.9D-01, 1.0D-02, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.654476 2 H s 19 -1.837150 3 H s - 6 -0.849797 1 O s 8 -0.727945 1 O py - 4 -0.277774 1 O py 9 0.242238 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.545599D-01 - MO Center= -1.0D-01, 1.2D-02, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.297382 1 O pz 17 1.085675 2 H s - 6 -0.785005 1 O s 5 -0.666346 1 O pz - 16 0.511879 2 H s 7 -0.496630 1 O px - 3 0.269277 1 O px 19 -0.267746 3 H s - 2 -0.239340 1 O s 4 -0.225115 1 O py - - Vector 9 Occ=0.000000D+00 E= 8.085766D-01 - MO Center= -1.3D-03, -6.1D-03, 4.1D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.977819 1 O px 3 -0.878150 1 O px - 9 0.381337 1 O pz 5 -0.342467 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.199096D-01 - MO Center= -3.0D-02, 9.8D-02, 6.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 2.088250 1 O py 17 -1.582665 2 H s - 19 1.330063 3 H s 18 0.893655 3 H s - 9 -0.385931 1 O pz 16 -0.383485 2 H s - 4 -0.361603 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.117706D+00 - MO Center= 5.9D-02, -2.3D-01, -1.3D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.960983 1 O s 17 -1.918617 2 H s - 19 1.144801 3 H s 8 0.984257 1 O py - 18 -0.808616 3 H s 4 -0.683713 1 O py - 9 -0.565735 1 O pz 13 -0.458115 1 O dyy - 16 -0.446848 2 H s 7 0.179485 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.236060D+00 - MO Center= 7.5D-02, -3.1D-01, -1.6D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.791898 1 O s 2 -1.562975 1 O s - 17 -1.434831 2 H s 19 -1.268251 3 H s - 15 -0.490144 1 O dzz 9 -0.454877 1 O pz - 16 -0.435455 2 H s 4 0.418832 1 O py - 13 -0.375862 1 O dyy 10 -0.366206 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.531242D+00 - MO Center= 6.1D-02, 1.7D-01, -1.7D-01, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.344186 1 O s 17 -1.573457 2 H s - 14 -1.302918 1 O dyz 2 -0.970947 1 O s - 11 0.478464 1 O dxy 9 -0.463070 1 O pz - 8 0.439855 1 O py 10 -0.373543 1 O dxx - 4 -0.277491 1 O py 5 0.229955 1 O pz - - Vector 14 Occ=0.000000D+00 E= 1.599780D+00 - MO Center= 5.0D-04, 5.0D-03, -1.8D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.513575 1 O dxy 14 -0.564777 1 O dyz - 12 0.491546 1 O dxz 15 0.214780 1 O dzz - 10 -0.151774 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 1.667463D+00 - MO Center= -6.7D-03, 8.3D-03, 1.6D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.091278 1 O dxz 15 -0.606393 1 O dzz - 10 0.546350 1 O dxx 14 -0.526154 1 O dyz - 6 -0.258529 1 O s 11 0.257747 1 O dxy - 17 0.252697 2 H s 2 0.221197 1 O s - - - center of mass - -------------- - x = 0.01955611 y = -0.04751851 z = -0.04505208 - - moments of inertia (a.u.) - ------------------ - 2.471162439983 0.016751982050 0.158401437434 - 0.016751982050 0.487550296855 0.176363633122 - 0.158401437434 0.176363633122 2.108561646307 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.196044 -0.076719 -0.076719 0.349482 - 1 0 1 0 -0.369430 0.239880 0.239880 -0.849190 - 1 0 0 1 -0.463093 0.171010 0.171010 -0.805113 - - 2 2 0 0 -4.624724 -2.346774 -2.346774 0.068824 - 2 1 1 0 0.027268 0.030249 0.030249 -0.033229 - 2 1 0 1 -0.187663 -0.007373 -0.007373 -0.172916 - 2 0 2 0 -3.263188 -2.666870 -2.666870 2.070553 - 2 0 1 1 -0.223586 -0.043425 -0.043425 -0.136737 - 2 0 0 2 -4.191601 -2.324824 -2.324824 0.458047 - - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.112470 -1.349255 -0.143768 -0.047451 0.603172 0.057020 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361545700313077 - 1.8939366135135187E-002 - spring forces : -5.0839441567169762E-002 - 0.6099011110776660 6.4986987851958458E-002 - spring deriv : -0.6154570031307660 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -74.58911461 -5.9D-04 0.00797 0.00366 0.00845 0.02079 6.9 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3.7 - Time prior to 1st pass: 3.7 - #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% Integral file = ./h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 8351 No. of bits per label = 8 No. of bits per value = 64 @@ -4600,2883 +6946,248 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 + Max. records in memory = 9 Max. recs in file = 44543 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6085648512 -9.03D+01 1.83D-03 9.97D-04 3.7 - d= 0,ls=0.0,diis 2 -74.6086904102 -1.26D-04 1.52D-04 1.53D-05 3.8 - d= 0,ls=0.0,diis 3 -74.6086915740 -1.16D-06 4.33D-05 2.18D-06 3.8 - d= 0,ls=0.0,diis 4 -74.6086917624 -1.88D-07 6.13D-06 7.17D-08 3.8 + d= 0,ls=0.0,diis 1 -74.6079249067 -9.03D+01 3.63D-05 4.24D-07 2.6 + d= 0,ls=0.0,diis 2 -74.6079249524 -4.57D-08 8.51D-06 5.36D-08 2.6 - Total DFT energy = -74.608691762444 - One electron energy = -132.254785722085 - Coulomb energy = 51.291636291654 - Exchange-Corr. energy = -9.311149958490 - Nuclear repulsion energy = 15.665607626478 + Total DFT energy = -74.607924952425 + One electron energy = -132.258050715057 + Coulomb energy = 51.295891422931 + Exchange-Corr. energy = -9.311401988043 + Nuclear repulsion energy = 15.665636327745 - Numeric. integr. density = 9.999998909396 - - Total iterative time = 0.1s + Numeric. integr. density = 9.999998022780 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858863D+01 - MO Center= 1.1D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.989459 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.109510D+00 - MO Center= 7.9D-02, 1.8D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.428750 1 O s 16 -0.339013 2 H s - 1 0.234135 1 O s 5 0.213367 1 O pz - 6 -0.181364 1 O s 18 -0.161503 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.679152D-01 - MO Center= 1.6D-02, -2.3D-01, -3.0D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.544831 1 O py 18 -0.283332 3 H s - 16 0.278557 2 H s 5 -0.231634 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.237356D-01 - MO Center= -6.9D-02, 8.8D-02, 1.8D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.524030 1 O pz 9 -0.331017 1 O pz - 6 -0.330461 1 O s 4 -0.260753 1 O py - 3 0.201066 1 O px 2 -0.165332 1 O s - 8 -0.162709 1 O py - - Vector 5 Occ=2.000000D+00 E=-2.787623D-01 - MO Center= 8.8D-03, -7.7D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.624110 1 O px 7 -0.451093 1 O px - 5 -0.233196 1 O pz 9 -0.168549 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.204041D-01 - MO Center= 1.4D-01, -5.9D-01, -3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.942377 1 O s 19 -1.409461 3 H s - 17 -1.084501 2 H s 8 -0.265293 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.102726D-01 - MO Center= 1.9D-01, 1.1D-02, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.643815 2 H s 19 -1.821079 3 H s - 6 -0.850591 1 O s 8 -0.724718 1 O py - 4 -0.275730 1 O py 9 0.248122 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.562935D-01 - MO Center= -9.4D-02, 1.8D-02, 2.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.298056 1 O pz 17 1.069320 2 H s - 6 -0.781136 1 O s 5 -0.673077 1 O pz - 16 0.504652 2 H s 7 -0.481180 1 O px - 19 -0.265560 3 H s 3 0.256299 1 O px - 4 -0.238174 1 O py 2 -0.236046 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.085786D-01 - MO Center= -1.4D-03, -6.1D-03, 4.1D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.983684 1 O px 3 -0.883500 1 O px - 9 0.367548 1 O pz 5 -0.330114 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.239742D-01 - MO Center= -2.7D-02, 8.7D-02, 6.9D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 2.095764 1 O py 17 -1.585454 2 H s - 19 1.345192 3 H s 18 0.894196 3 H s - 9 -0.417849 1 O pz 16 -0.377195 2 H s - 4 -0.363551 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.109548D+00 - MO Center= 5.1D-02, -2.1D-01, -1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.058125 1 O s 17 1.941778 2 H s - 19 -1.116730 3 H s 8 -0.982971 1 O py - 18 0.799697 3 H s 4 0.671176 1 O py - 9 0.575345 1 O pz 16 0.469160 2 H s - 13 0.457712 1 O dyy 7 -0.195130 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.237828D+00 - MO Center= 6.2D-02, -3.2D-01, -1.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -4.737923 1 O s 2 1.558019 1 O s - 17 1.402972 2 H s 19 1.280449 3 H s - 15 0.499992 1 O dzz 9 0.433883 1 O pz - 4 -0.430713 1 O py 16 0.427011 2 H s - 10 0.373636 1 O dxx 13 0.351022 1 O dyy - - Vector 13 Occ=0.000000D+00 E= 1.530690D+00 - MO Center= 6.3D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.374558 1 O s 17 -1.584919 2 H s - 14 -1.299753 1 O dyz 2 -0.979706 1 O s - 11 0.472822 1 O dxy 9 -0.468742 1 O pz - 8 0.437238 1 O py 10 -0.363063 1 O dxx - 4 -0.276478 1 O py 12 -0.255612 1 O dxz - - Vector 14 Occ=0.000000D+00 E= 1.597885D+00 - MO Center= 6.0D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.511257 1 O dxy 14 -0.551812 1 O dyz - 12 0.500789 1 O dxz 15 0.212542 1 O dzz - 10 -0.182106 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 1.670744D+00 - MO Center= -6.6D-03, 8.4D-03, 1.7D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.045929 1 O dxz 15 -0.615688 1 O dzz - 14 -0.571013 1 O dyz 10 0.570697 1 O dxx - 11 0.239685 1 O dxy 6 -0.237758 1 O s - 17 0.234848 2 H s 2 0.207598 1 O s - - - center of mass - -------------- - x = 0.01731691 y = -0.04783596 z = -0.04376143 - - moments of inertia (a.u.) - ------------------ - 2.481995089239 -0.035430798727 0.153138646165 - -0.035430798727 0.477496341144 0.206183076581 - 0.153138646165 0.206183076581 2.117506754171 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.177268 -0.066099 -0.066099 0.309466 - 1 0 1 0 -0.374833 0.240015 0.240015 -0.854863 - 1 0 0 1 -0.454171 0.163939 0.163939 -0.782048 - - 2 2 0 0 -4.628969 -2.345197 -2.345197 0.061424 - 2 1 1 0 0.060675 0.020162 0.020162 0.020352 - 2 1 0 1 -0.182421 -0.008464 -0.008464 -0.165492 - 2 0 2 0 -3.256697 -2.671296 -2.671296 2.085894 - 2 0 1 1 -0.240150 -0.036489 -0.036489 -0.167172 - 2 0 0 2 -4.194708 -2.323328 -2.323328 0.451947 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.362221644374717 - 1.9357665143468619E-002 - Line search: - step= 1.00 grad=-2.8D-04 hess= 6.2D-05 energy= -74.589334 mode=downhill - new step= 2.28 predicted energy= -74.589435 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.02127168 -1.36218376 -0.09120195 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6465940182 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2582838483 -0.8621191074 -0.7525475958 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3.8 - Time prior to 1st pass: 3.8 - - #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6105336373 -9.03D+01 2.35D-03 1.64D-03 3.9 - d= 0,ls=0.0,diis 2 -74.6107407935 -2.07D-04 2.20D-04 2.95D-05 3.9 - d= 0,ls=0.0,diis 3 -74.6107425152 -1.72D-06 9.20D-05 1.06D-05 3.9 - d= 0,ls=0.0,diis 4 -74.6107433176 -8.02D-07 2.33D-05 1.13D-06 4.0 - d= 0,ls=0.0,diis 5 -74.6107434055 -8.79D-08 3.97D-07 1.31D-10 4.0 - - - Total DFT energy = -74.610743405514 - One electron energy = -132.228195988223 - Coulomb energy = 51.280502861004 - Exchange-Corr. energy = -9.309644296459 - Nuclear repulsion energy = 15.646594018165 - - Numeric. integr. density = 9.999998331641 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858834D+01 - MO Center= 1.1D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989446 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.105842D+00 - MO Center= 7.5D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.429010 1 O s 16 0.340099 2 H s - 1 -0.234707 1 O s 5 -0.211539 1 O pz - 6 0.185566 1 O s 18 0.159090 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.720697D-01 - MO Center= 6.9D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.540068 1 O py 18 -0.284471 3 H s - 16 0.278800 2 H s 5 -0.235750 1 O pz - 6 -0.151180 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.209907D-01 - MO Center= -6.2D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.527797 1 O pz 9 -0.335795 1 O pz - 6 -0.322779 1 O s 4 -0.271022 1 O py - 3 0.183806 1 O px 8 -0.170403 1 O py - 2 -0.161414 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.784297D-01 - MO Center= 7.9D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.628394 1 O px 7 0.454414 1 O px - 5 0.221413 1 O pz 9 0.160111 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.211503D-01 - MO Center= 1.1D-01, -6.0D-01, -3.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.944629 1 O s 19 -1.417879 3 H s - 17 -1.078806 2 H s 8 -0.267931 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.091152D-01 - MO Center= 1.7D-01, 1.5D-02, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.631496 2 H s 19 -1.795883 3 H s - 6 -0.856935 1 O s 8 -0.719339 1 O py - 4 -0.272928 1 O py 9 0.255615 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.584452D-01 - MO Center= -8.4D-02, 2.4D-02, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.298675 1 O pz 17 -1.049937 2 H s - 6 0.776517 1 O s 5 0.681406 1 O pz - 16 -0.496153 2 H s 7 0.458789 1 O px - 19 0.263937 3 H s 4 0.253872 1 O py - 3 -0.238067 1 O px 2 0.231704 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.086084D-01 - MO Center= -1.5D-03, -6.2D-03, 4.2D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.990494 1 O px 3 -0.889771 1 O px - 9 0.348998 1 O pz 5 -0.313509 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.289210D-01 - MO Center= -2.4D-02, 7.3D-02, 7.1D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -2.093907 1 O py 17 1.573650 2 H s - 19 -1.351129 3 H s 18 -0.898960 3 H s - 9 0.453486 1 O pz 16 0.365320 2 H s - 4 0.362435 1 O py 7 -0.176484 1 O px - 13 -0.156612 1 O dyy - - Vector 11 Occ=0.000000D+00 E= 1.097790D+00 - MO Center= 4.0D-02, -2.0D-01, -1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.123817 1 O s 17 -1.964685 2 H s - 19 1.106456 3 H s 8 0.998508 1 O py - 18 -0.785477 3 H s 4 -0.662191 1 O py - 9 -0.584940 1 O pz 16 -0.493844 2 H s - 13 -0.447880 1 O dyy 7 0.214066 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.239796D+00 - MO Center= 4.5D-02, -3.3D-01, -1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.693247 1 O s 2 -1.553783 1 O s - 17 -1.389467 2 H s 19 -1.278792 3 H s - 15 -0.510785 1 O dzz 4 0.436627 1 O py - 16 -0.420582 2 H s 9 -0.415626 1 O pz - 10 -0.381034 1 O dxx 14 0.341474 1 O dyz - - Vector 13 Occ=0.000000D+00 E= 1.530303D+00 - MO Center= 6.6D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.406045 1 O s 17 -1.595348 2 H s - 14 -1.293955 1 O dyz 2 -0.988289 1 O s - 9 -0.474552 1 O pz 11 0.460255 1 O dxy - 8 0.432825 1 O py 10 -0.350502 1 O dxx - 12 -0.293325 1 O dxz 4 -0.274514 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.595684D+00 - MO Center= 7.1D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.504040 1 O dxy 14 -0.535286 1 O dyz - 12 0.514176 1 O dxz 10 -0.220560 1 O dxx - 15 0.208552 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.674790D+00 - MO Center= -6.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.982178 1 O dxz 15 0.627536 1 O dzz - 14 0.624874 1 O dyz 10 -0.601095 1 O dxx - 17 -0.213583 2 H s 6 0.212736 1 O s - 11 -0.209310 1 O dxy 2 -0.190821 1 O s - - - center of mass - -------------- - x = 0.01445291 y = -0.04824199 z = -0.04211064 - - moments of inertia (a.u.) - ------------------ - 2.497415046365 -0.102803792810 0.148967103948 - -0.102803792810 0.470553392507 0.244685964369 - 0.148967103948 0.244685964369 2.133478051683 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.152874 -0.052705 -0.052705 0.258284 - 1 0 1 0 -0.381395 0.240362 0.240362 -0.862119 - 1 0 0 1 -0.442506 0.155021 0.155021 -0.752548 - - 2 2 0 0 -4.632740 -2.344684 -2.344684 0.056627 - 2 1 1 0 0.103823 0.007139 0.007139 0.089545 - 2 1 0 1 -0.177186 -0.009249 -0.009249 -0.158687 - 2 0 2 0 -3.250486 -2.678048 -2.678048 2.105609 - 2 0 1 1 -0.261942 -0.027730 -0.027730 -0.206482 - 2 0 0 2 -4.199057 -2.322377 -2.322377 0.445696 - - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.021272 -1.362184 -0.091202 -0.008730 0.592794 0.038192 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.365399160711056 - 2.1385251108552366E-002 - spring forces : -1.0188595028182377E-002 - 0.6524515103714383 4.3683421528399824E-002 - spring deriv : -0.6539916071105556 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -74.58935815 -2.4D-04 0.05966 0.01998 0.03535 0.09120 7.6 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 - - #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6081924180 -9.03D+01 8.30D-04 2.20D-04 4.2 - d= 0,ls=0.0,diis 2 -74.6082192123 -2.68D-05 1.37D-04 1.16D-05 4.2 - d= 0,ls=0.0,diis 3 -74.6082195320 -3.20D-07 6.68D-05 8.26D-06 4.2 - d= 0,ls=0.0,diis 4 -74.6082201771 -6.45D-07 8.80D-06 1.33D-07 4.3 - - - Total DFT energy = -74.608220177075 - One electron energy = -132.259127611892 - Coulomb energy = 51.295232143286 - Exchange-Corr. energy = -9.311486520559 - Nuclear repulsion energy = 15.667161812089 - - Numeric. integr. density = 9.999998555352 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858837D+01 - MO Center= 1.1D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.989448 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.107589D+00 - MO Center= 7.6D-02, 1.8D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.428913 1 O s 16 0.339484 2 H s - 1 -0.234542 1 O s 5 -0.212207 1 O pz - 6 0.183785 1 O s 18 0.160718 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.710685D-01 - MO Center= 9.9D-03, -2.3D-01, -2.7D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.542301 1 O py 18 -0.284138 3 H s - 16 0.278955 2 H s 5 -0.233944 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.221758D-01 - MO Center= -6.4D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.526916 1 O pz 9 0.334215 1 O pz - 6 0.325756 1 O s 4 0.267091 1 O py - 3 -0.189255 1 O px 8 0.167348 1 O py - 2 0.163011 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.786877D-01 - MO Center= 8.2D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.627209 1 O px 7 -0.453372 1 O px - 5 -0.225077 1 O pz 9 -0.162695 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.210369D-01 - MO Center= 1.2D-01, -5.9D-01, -3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.946749 1 O s 19 -1.413451 3 H s - 17 -1.084986 2 H s 8 -0.265229 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.097034D-01 - MO Center= 1.8D-01, 1.1D-02, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.636036 2 H s 19 1.812162 3 H s - 6 0.848490 1 O s 8 0.722349 1 O py - 4 0.274030 1 O py 9 -0.252399 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.575976D-01 - MO Center= -8.7D-02, 2.2D-02, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.298671 1 O pz 17 1.055829 2 H s - 6 -0.779078 1 O s 5 -0.678774 1 O pz - 16 0.498927 2 H s 7 -0.465934 1 O px - 19 -0.262873 3 H s 4 -0.248299 1 O py - 3 0.243739 1 O px 2 -0.233195 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.085614D-01 - MO Center= -1.5D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.988550 1 O px 3 0.887903 1 O px - 9 -0.354747 1 O pz 5 0.318630 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.272683D-01 - MO Center= -2.5D-02, 7.9D-02, 7.0D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -2.102829 1 O py 17 1.591413 2 H s - 19 -1.363245 3 H s 18 -0.893240 3 H s - 9 0.443230 1 O pz 16 0.372582 2 H s - 4 0.365461 1 O py 7 -0.157727 1 O px - - Vector 11 Occ=0.000000D+00 E= 1.103994D+00 - MO Center= 4.4D-02, -2.0D-01, -1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.137259 1 O s 17 1.959875 2 H s - 19 -1.092077 3 H s 8 -0.979718 1 O py - 18 0.792246 3 H s 4 0.660423 1 O py - 9 0.582167 1 O pz 16 0.485977 2 H s - 13 0.457551 1 O dyy 7 -0.208295 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.239696D+00 - MO Center= 5.0D-02, -3.3D-01, -1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.694127 1 O s 2 -1.554272 1 O s - 17 -1.376890 2 H s 19 -1.290850 3 H s - 15 -0.507919 1 O dzz 4 0.439524 1 O py - 16 -0.419655 2 H s 9 -0.417910 1 O pz - 10 -0.379622 1 O dxx 8 -0.352015 1 O py - - Vector 13 Occ=0.000000D+00 E= 1.530248D+00 - MO Center= 6.5D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.394990 1 O s 17 -1.592057 2 H s - 14 -1.296908 1 O dyz 2 -0.985273 1 O s - 9 -0.472446 1 O pz 11 0.465039 1 O dxy - 8 0.434817 1 O py 10 -0.354665 1 O dxx - 12 -0.279889 1 O dxz 4 -0.275435 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.596346D+00 - MO Center= 6.8D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.508063 1 O dxy 14 -0.540765 1 O dyz - 12 0.507308 1 O dxz 15 0.208819 1 O dzz - 10 -0.207865 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 1.673149D+00 - MO Center= -6.3D-03, 8.4D-03, 1.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.002764 1 O dxz 15 0.624775 1 O dzz - 14 0.605446 1 O dyz 10 -0.591864 1 O dxx - 6 0.223348 1 O s 17 -0.222113 2 H s - 11 -0.218118 1 O dxy 2 -0.197933 1 O s - - - center of mass - -------------- - x = 0.01539246 y = -0.04793925 z = -0.04280858 - - moments of inertia (a.u.) - ------------------ - 2.484496624256 -0.080692910958 0.150082790213 - -0.080692910958 0.472434585481 0.228501289033 - 0.150082790213 0.228501289033 2.119676446389 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.160885 -0.057095 -0.057095 0.275074 - 1 0 1 0 -0.378020 0.239344 0.239344 -0.856709 - 1 0 0 1 -0.447664 0.158678 0.158678 -0.765020 - - 2 2 0 0 -4.630475 -2.344049 -2.344049 0.057624 - 2 1 1 0 0.089646 0.011383 0.011383 0.066880 - 2 1 0 1 -0.178784 -0.009045 -0.009045 -0.160693 - 2 0 2 0 -3.254496 -2.672697 -2.672697 2.090899 - 2 0 1 1 -0.252347 -0.031147 -0.031147 -0.190053 - 2 0 0 2 -4.195927 -2.322027 -2.322027 0.448126 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361261110817549 - 1.8764618493000321E-002 - Line search: - step= 1.00 grad=-2.3D-04 hess= 1.3D-04 energy= -74.589456 mode=downhill - new step= 0.87 predicted energy= -74.589458 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.03584467 -1.35748816 -0.10202727 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6645218277 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2728568445 -0.8574235065 -0.7633729204 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 4.3 - Time prior to 1st pass: 4.3 - - #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6085457927 -9.03D+01 1.10D-04 3.84D-06 4.4 - d= 0,ls=0.0,diis 2 -74.6085462604 -4.68D-07 1.78D-05 1.95D-07 4.4 - d= 0,ls=0.0,diis 3 -74.6085462657 -5.32D-09 8.70D-06 1.40D-07 4.4 - - - Total DFT energy = -74.608546265707 - One electron energy = -132.255476048710 - Coulomb energy = 51.293704396827 - Exchange-Corr. energy = -9.311296441512 - Nuclear repulsion energy = 15.664521827688 - - Numeric. integr. density = 9.999998525671 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858836D+01 - MO Center= 1.1D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.989448 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.107358D+00 - MO Center= 7.6D-02, 1.8D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.428924 1 O s 16 -0.339565 2 H s - 1 0.234564 1 O s 5 0.212118 1 O pz - 6 -0.184020 1 O s 18 -0.160509 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.712058D-01 - MO Center= 9.5D-03, -2.3D-01, -2.7D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.542009 1 O py 18 -0.284184 3 H s - 16 0.278937 2 H s 5 -0.234182 1 O pz - - Vector 4 Occ=2.000000D+00 E=-3.220131D-01 - MO Center= -6.4D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.527036 1 O pz 9 -0.334430 1 O pz - 6 -0.325362 1 O s 4 -0.267612 1 O py - 3 0.188530 1 O px 8 -0.167753 1 O py - 2 -0.162801 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.786515D-01 - MO Center= 8.2D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.627370 1 O px 7 -0.453515 1 O px - 5 -0.224587 1 O pz 9 -0.162350 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.210528D-01 - MO Center= 1.2D-01, -5.9D-01, -3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.946497 1 O s 19 -1.414026 3 H s - 17 -1.084208 2 H s 8 -0.265576 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.096258D-01 - MO Center= 1.8D-01, 1.1D-02, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.635419 2 H s 19 -1.810054 3 H s - 6 -0.849556 1 O s 8 -0.721966 1 O py - 4 -0.273886 1 O py 9 0.252826 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.577133D-01 - MO Center= -8.7D-02, 2.2D-02, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.298678 1 O pz 17 -1.055057 2 H s - 6 0.778775 1 O s 5 0.679126 1 O pz - 16 -0.498560 2 H s 7 0.464999 1 O px - 19 0.262997 3 H s 4 0.249045 1 O py - 3 -0.242995 1 O px 2 0.232989 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.085700D-01 - MO Center= -1.5D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.988814 1 O px 3 -0.888156 1 O px - 9 0.353983 1 O pz 5 -0.317954 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.274921D-01 - MO Center= -2.5D-02, 7.8D-02, 7.0D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 2.101780 1 O py 17 -1.589239 2 H s - 19 1.361794 3 H s 18 0.893943 3 H s - 9 -0.444646 1 O pz 16 -0.371667 2 H s - 4 -0.365111 1 O py 7 0.160238 1 O px - - Vector 11 Occ=0.000000D+00 E= 1.103181D+00 - MO Center= 4.4D-02, -2.0D-01, -1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.135761 1 O s 17 1.960459 2 H s - 19 -1.093786 3 H s 8 -0.982018 1 O py - 18 0.791405 3 H s 4 0.660604 1 O py - 9 0.582507 1 O pz 16 0.487029 2 H s - 13 0.456329 1 O dyy 7 -0.209029 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.239715D+00 - MO Center= 4.9D-02, -3.3D-01, -1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -4.693876 1 O s 2 1.554198 1 O s - 17 1.378412 2 H s 19 1.289338 3 H s - 15 0.508307 1 O dzz 4 -0.439184 1 O py - 16 0.419747 2 H s 9 0.417553 1 O pz - 10 0.379821 1 O dxx 8 0.350541 1 O py - - Vector 13 Occ=0.000000D+00 E= 1.530254D+00 - MO Center= 6.5D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.396515 1 O s 17 1.592529 2 H s - 14 1.296536 1 O dyz 2 0.985694 1 O s - 9 0.472736 1 O pz 11 -0.464447 1 O dxy - 8 -0.434564 1 O py 10 0.354107 1 O dxx - 12 0.281683 1 O dxz 4 0.275323 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.596258D+00 - MO Center= 6.8D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.507562 1 O dxy 14 -0.540036 1 O dyz - 12 0.508203 1 O dxz 10 -0.209549 1 O dxx - 15 0.208792 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.673370D+00 - MO Center= -6.3D-03, 8.4D-03, 1.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.000079 1 O dxz 15 0.625143 1 O dzz - 14 0.608047 1 O dyz 10 -0.593089 1 O dxx - 6 0.221922 1 O s 17 -0.220967 2 H s - 11 -0.217006 1 O dxy 2 -0.196983 1 O s - - - center of mass - -------------- - x = 0.01526837 y = -0.04797923 z = -0.04271640 - - moments of inertia (a.u.) - ------------------ - 2.486182646563 -0.083603264930 0.149912597485 - -0.083603264930 0.472138416011 0.230631496062 - 0.149912597485 0.230631496062 2.121465332928 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.159822 -0.056518 -0.056518 0.272857 - 1 0 1 0 -0.378463 0.239480 0.239480 -0.857424 - 1 0 0 1 -0.446977 0.158198 0.158198 -0.763373 - - 2 2 0 0 -4.630801 -2.344130 -2.344130 0.057460 - 2 1 1 0 0.091515 0.010826 0.010826 0.069863 - 2 1 0 1 -0.178559 -0.009077 -0.009077 -0.160404 - 2 0 2 0 -3.253971 -2.673405 -2.673405 2.092839 - 2 0 1 1 -0.253610 -0.030697 -0.030697 -0.192215 - 2 0 0 2 -4.196357 -2.322072 -2.322072 0.447788 - - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.035845 -1.357488 -0.102027 -0.014976 0.602830 0.042680 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361788713282134 - 1.9089225445308937E-002 - spring forces : -1.6263876277876309E-002 - 0.6159358325397276 4.6293038657981511E-002 - spring deriv : -0.6178871328213420 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -74.58945704 -9.9D-05 0.01311 0.00455 0.00625 0.01457 8.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 4.5 - Time prior to 1st pass: 4.5 - - #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6081825109 -9.03D+01 7.69D-04 1.73D-04 4.6 - d= 0,ls=0.0,diis 2 -74.6082044090 -2.19D-05 6.62D-05 2.89D-06 4.6 - d= 0,ls=0.0,diis 3 -74.6082045978 -1.89D-07 2.39D-05 7.34D-07 4.6 - d= 0,ls=0.0,diis 4 -74.6082046505 -5.28D-08 6.31D-06 7.98D-08 4.7 - - - Total DFT energy = -74.608204650511 - One electron energy = -132.257950645877 - Coulomb energy = 51.295160693424 - Exchange-Corr. energy = -9.311420932532 - Nuclear repulsion energy = 15.666006234475 - - Numeric. integr. density = 9.999998352083 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858824D+01 - MO Center= 1.1D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.106473D+00 - MO Center= 7.4D-02, 1.9D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.428999 1 O s 16 -0.339782 2 H s - 1 0.234760 1 O s 5 0.211563 1 O pz - 6 -0.185164 1 O s 18 -0.160167 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.727332D-01 - MO Center= 6.6D-03, -2.3D-01, -2.6D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.540746 1 O py 18 0.284573 3 H s - 16 -0.279144 2 H s 5 0.235275 1 O pz - 6 0.150055 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.212863D-01 - MO Center= -6.1D-02, 8.9D-02, 1.8D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.528503 1 O pz 9 0.336012 1 O pz - 6 0.323084 1 O s 4 0.270564 1 O py - 3 -0.182367 1 O px 8 0.169928 1 O py - 2 0.161686 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.786297D-01 - MO Center= 7.9D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.628836 1 O px 7 0.454583 1 O px - 5 0.220368 1 O pz 9 0.159303 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.213599D-01 - MO Center= 1.1D-01, -5.9D-01, -3.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.948693 1 O s 19 1.415909 3 H s - 17 1.084551 2 H s 8 0.265384 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.093632D-01 - MO Center= 1.7D-01, 1.1D-02, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.631841 2 H s 19 -1.806174 3 H s - 6 -0.848332 1 O s 8 -0.720748 1 O py - 4 -0.273026 1 O py 9 0.254855 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.583229D-01 - MO Center= -8.4D-02, 2.4D-02, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.298944 1 O pz 17 1.048476 2 H s - 6 -0.777972 1 O s 5 -0.681923 1 O pz - 16 0.495829 2 H s 7 -0.456751 1 O px - 19 -0.261564 3 H s 4 -0.253823 1 O py - 3 0.236306 1 O px 2 -0.231550 1 O s - - Vector 9 Occ=0.000000D+00 E= 8.085545D-01 - MO Center= -1.5D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.991112 1 O px 3 0.890230 1 O px - 9 -0.347324 1 O pz 5 0.311971 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.290905D-01 - MO Center= -2.4D-02, 7.4D-02, 7.1D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -2.104625 1 O py 17 1.591909 2 H s - 19 -1.370937 3 H s 18 -0.893428 3 H s - 9 0.456738 1 O pz 16 0.369248 2 H s - 4 0.365884 1 O py 7 -0.182159 1 O px - 13 -0.153705 1 O dyy - - Vector 11 Occ=0.000000D+00 E= 1.100566D+00 - MO Center= 4.1D-02, -1.9D-01, -1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.170844 1 O s 17 -1.968732 2 H s - 19 1.082961 3 H s 8 0.981042 1 O py - 18 -0.787563 3 H s 4 -0.655639 1 O py - 9 -0.585512 1 O pz 16 -0.494786 2 H s - 13 -0.455647 1 O dyy 7 0.215488 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.240705D+00 - MO Center= 4.4D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -4.673976 1 O s 2 1.552553 1 O s - 17 1.367375 2 H s 19 1.293379 3 H s - 15 0.512073 1 O dzz 4 -0.442717 1 O py - 16 0.416327 2 H s 9 0.410471 1 O pz - 10 0.382568 1 O dxx 8 0.350565 1 O py - - Vector 13 Occ=0.000000D+00 E= 1.530054D+00 - MO Center= 6.6D-02, 1.7D-01, -1.8D-01, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.405281 1 O s 17 1.595360 2 H s - 14 1.294975 1 O dyz 2 0.987966 1 O s - 9 0.474300 1 O pz 11 -0.459554 1 O dxy - 8 -0.433258 1 O py 10 0.350134 1 O dxx - 12 0.293347 1 O dxz 4 0.274727 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.595512D+00 - MO Center= 7.2D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.505230 1 O dxy 14 -0.534496 1 O dyz - 12 0.511417 1 O dxz 10 -0.222359 1 O dxx - 15 0.206528 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.674485D+00 - MO Center= -6.1D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.977140 1 O dxz 15 -0.629845 1 O dzz - 14 -0.624206 1 O dyz 10 0.603535 1 O dxx - 6 -0.215405 1 O s 17 0.215143 2 H s - 11 0.204444 1 O dxy 2 0.192535 1 O s - - - center of mass - -------------- - x = 0.01430704 y = -0.04799661 z = -0.04226438 - - moments of inertia (a.u.) - ------------------ - 2.486098595894 -0.106274976278 0.148850200431 - -0.106274976278 0.470803074236 0.241276145309 - 0.148850200431 0.241276145309 2.121853193928 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.151570 -0.052054 -0.052054 0.255677 - 1 0 1 0 -0.379740 0.238997 0.238997 -0.857734 - 1 0 0 1 -0.443891 0.155702 0.155702 -0.755295 - - 2 2 0 0 -4.630904 -2.343714 -2.343714 0.056523 - 2 1 1 0 0.106038 0.006430 0.006430 0.093178 - 2 1 0 1 -0.177006 -0.009253 -0.009253 -0.158501 - 2 0 2 0 -3.253702 -2.673692 -2.673692 2.093682 - 2 0 1 1 -0.259424 -0.028136 -0.028136 -0.203151 - 2 0 0 2 -4.196722 -2.321463 -2.321463 0.446205 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361173013847873 - 1.8710688116160307E-002 - Line search: - step= 1.00 grad=-4.7D-05 hess= 1.0D-05 energy= -74.589494 mode=downhill - new step= 2.29 predicted energy= -74.589511 - - -------- - Step 9 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.00348803 -1.35819897 -0.08353313 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6661766819 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2335241352 -0.8581343174 -0.7448787819 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 4.7 - Time prior to 1st pass: 4.7 - - #quartets = 1.540D+03 #integrals = 1.421D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6079454278 -9.03D+01 9.93D-04 2.87D-04 4.8 - d= 0,ls=0.0,diis 2 -74.6079820069 -3.66D-05 8.01D-05 4.24D-06 4.8 - d= 0,ls=0.0,diis 3 -74.6079823166 -3.10D-07 2.38D-05 7.10D-07 4.8 - d= 0,ls=0.0,diis 4 -74.6079823732 -5.67D-08 4.49D-06 4.05D-08 4.8 - - - Total DFT energy = -74.607982373249 - One electron energy = -132.258558491137 - Coulomb energy = 51.295835315810 - Exchange-Corr. energy = -9.311435879812 - Nuclear repulsion energy = 15.666176681890 - - Numeric. integr. density = 9.999998141139 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858810D+01 - MO Center= 1.1D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989435 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.105309D+00 - MO Center= 7.2D-02, 1.9D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.429088 1 O s 16 -0.340091 2 H s - 1 0.235001 1 O s 5 0.210867 1 O pz - 6 -0.186638 1 O s 18 -0.159637 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.745921D-01 - MO Center= 2.8D-03, -2.3D-01, -2.4D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.539017 1 O py 18 -0.285057 3 H s - 16 0.279379 2 H s 5 -0.236686 1 O pz - 6 -0.150404 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.203364D-01 - MO Center= -5.8D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.530371 1 O pz 9 -0.338055 1 O pz - 6 -0.320149 1 O s 4 -0.274251 1 O py - 3 0.174194 1 O px 8 -0.172679 1 O py - 2 -0.160242 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.785815D-01 - MO Center= 7.5D-03, -7.9D-03, -2.3D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.630621 1 O px 7 -0.455901 1 O px - 5 -0.214788 1 O pz 9 -0.155279 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.217256D-01 - MO Center= 9.7D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.951076 1 O s 19 1.418487 3 H s - 17 1.084415 2 H s 8 0.265296 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.090100D-01 - MO Center= 1.7D-01, 1.1D-02, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.627393 2 H s 19 1.800388 3 H s - 6 0.847613 1 O s 8 0.718969 1 O py - 4 0.271886 1 O py 9 -0.257474 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.591024D-01 - MO Center= -8.0D-02, 2.7D-02, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.299269 1 O pz 17 1.040291 2 H s - 6 -0.777020 1 O s 5 -0.685482 1 O pz - 16 0.492443 2 H s 7 -0.445620 1 O px - 19 -0.259909 3 H s 4 -0.259780 1 O py - 2 -0.229671 1 O s 3 0.227365 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.085424D-01 - MO Center= -1.6D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.993916 1 O px 3 0.892772 1 O px - 9 -0.338525 1 O pz 5 0.304076 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.311090D-01 - MO Center= -2.3D-02, 6.9D-02, 7.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 2.106421 1 O py 17 -1.592884 2 H s - 19 1.380514 3 H s 18 0.893405 3 H s - 9 -0.471490 1 O pz 4 -0.366310 1 O py - 16 -0.365533 2 H s 7 0.210122 1 O px - 13 0.159302 1 O dyy - - Vector 11 Occ=0.000000D+00 E= 1.096978D+00 - MO Center= 3.7D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.207346 1 O s 17 -1.978482 2 H s - 19 1.072944 3 H s 8 0.982416 1 O py - 18 -0.782247 3 H s 4 -0.650303 1 O py - 9 -0.589052 1 O pz 16 -0.504249 2 H s - 13 -0.453367 1 O dyy 7 0.223733 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.241928D+00 - MO Center= 3.6D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.652099 1 O s 2 -1.550783 1 O s - 17 -1.357259 2 H s 19 -1.296015 3 H s - 15 -0.516659 1 O dzz 4 0.445895 1 O py - 16 -0.412596 2 H s 9 -0.402630 1 O pz - 10 -0.385742 1 O dxx 8 -0.348493 1 O py - - Vector 13 Occ=0.000000D+00 E= 1.529845D+00 - MO Center= 6.6D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.415568 1 O s 17 -1.598437 2 H s - 14 -1.292730 1 O dyz 2 -0.990540 1 O s - 9 -0.476121 1 O pz 11 0.452372 1 O dxy - 8 0.431437 1 O py 10 -0.345214 1 O dxx - 12 -0.308173 1 O dxz 4 -0.273875 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.594589D+00 - MO Center= 7.7D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.501358 1 O dxy 14 0.527314 1 O dyz - 12 -0.515870 1 O dxz 10 0.238851 1 O dxx - 15 -0.203413 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.675906D+00 - MO Center= -5.9D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.946430 1 O dxz 14 0.644409 1 O dyz - 15 0.635910 1 O dzz 10 -0.616724 1 O dxx - 17 -0.207815 2 H s 6 0.207149 1 O s - 11 -0.186942 1 O dxy 2 -0.186854 1 O s - - - center of mass - -------------- - x = 0.01306741 y = -0.04801901 z = -0.04168152 - - moments of inertia (a.u.) - ------------------ - 2.486173768166 -0.135524697260 0.147870060347 - -0.135524697260 0.470093474610 0.255009261805 - 0.147870060347 0.255009261805 2.123182618891 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.140850 -0.046337 -0.046337 0.233524 - 1 0 1 0 -0.381311 0.238411 0.238411 -0.858134 - 1 0 0 1 -0.439862 0.152509 0.152509 -0.744879 - - 2 2 0 0 -4.630719 -2.343453 -2.343453 0.056187 - 2 1 1 0 0.124793 0.000767 0.000767 0.123259 - 2 1 0 1 -0.175222 -0.009383 -0.009383 -0.156456 - 2 0 2 0 -3.253747 -2.674258 -2.674258 2.094769 - 2 0 1 1 -0.267002 -0.024870 -0.024870 -0.217261 - 2 0 0 2 -4.197313 -2.320835 -2.320835 0.444356 - - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.003488 -1.358199 -0.083533 0.001789 0.605145 0.036527 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360769776878657 - 1.8464828909408933E-002 - spring forces : 1.5576999148354039E-003 - 0.6065496868808162 3.7304545352246088E-002 - spring deriv : -0.6076977687865726 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -74.58951754 -6.1D-05 0.00140 0.00054 0.01449 0.03933 9.0 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 5.0 - Time prior to 1st pass: 5.0 - - #quartets = 1.540D+03 #integrals = 1.422D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6080508204 -9.03D+01 4.92D-04 7.07D-05 5.0 - d= 0,ls=0.0,diis 2 -74.6080598362 -9.02D-06 3.88D-05 9.92D-07 5.1 - d= 0,ls=0.0,diis 3 -74.6080599116 -7.53D-08 1.07D-05 1.40D-07 5.1 - d= 0,ls=0.0,diis 4 -74.6080599239 -1.23D-08 9.91D-07 1.55D-09 5.1 - - - Total DFT energy = -74.608059923871 - One electron energy = -132.256231052386 - Coulomb energy = 51.294637815520 - Exchange-Corr. energy = -9.311255410403 - Nuclear repulsion energy = 15.664788723398 - - Numeric. integr. density = 9.999998042377 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858804D+01 + + Vector 1 Occ=2.000000D+00 E=-1.858796D+01 MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.989432 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.104692D+00 - MO Center= 7.1D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 + 1 0.989431 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.104571D+00 + MO Center= 6.8D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.429131 1 O s 16 -0.340269 2 H s - 1 0.235115 1 O s 5 0.210519 1 O pz - 6 -0.187396 1 O s 18 -0.159291 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.754584D-01 - MO Center= 8.9D-04, -2.3D-01, -2.3D-02, r^2= 4.6D-01 + 2 0.429132 1 O s 16 0.340292 2 H s + 1 -0.235143 1 O s 5 -0.211426 1 O pz + 6 0.187535 1 O s 18 0.159280 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.756638D-01 + MO Center= -5.5D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.538080 1 O py 18 -0.285289 3 H s - 16 0.279470 2 H s 5 -0.237429 1 O pz - 6 -0.150666 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.198470D-01 - MO Center= -5.6D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 + 4 0.537514 1 O py 18 -0.285350 3 H s + 16 0.279512 2 H s 5 -0.234738 1 O pz + 6 -0.150655 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.197335D-01 + MO Center= -5.1D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.531249 1 O pz 9 0.339055 1 O pz - 6 0.318661 1 O s 4 0.276077 1 O py - 8 0.174061 1 O py 3 -0.170123 1 O px - 2 0.159502 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.785448D-01 - MO Center= 7.3D-03, -7.9D-03, -2.2D-02, r^2= 5.7D-01 + 5 0.536814 1 O pz 9 0.342690 1 O pz + 6 0.318355 1 O s 4 0.275697 1 O py + 8 0.173866 1 O py 2 0.159353 1 O s + 3 -0.152669 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.785247D-01 + MO Center= 6.7D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.631442 1 O px 7 -0.456518 1 O px - 5 -0.212020 1 O pz 9 -0.153285 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.218890D-01 - MO Center= 9.1D-02, -6.0D-01, -3.2D-01, r^2= 2.5D+00 + 3 0.634702 1 O px 7 0.458893 1 O px + 5 0.199502 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.219422D-01 + MO Center= 6.9D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.951931 1 O s 19 -1.419925 3 H s - 17 -1.083877 2 H s 8 -0.265417 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.088163D-01 + 6 1.952385 1 O s 19 -1.420103 3 H s + 17 -1.084141 2 H s 8 -0.264906 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.087931D-01 MO Center= 1.6D-01, 1.2D-02, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.625214 2 H s 19 -1.796749 3 H s - 6 -0.847945 1 O s 8 -0.717931 1 O py - 4 -0.271296 1 O py 9 0.258841 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.594942D-01 - MO Center= -7.8D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 + 17 2.624754 2 H s 19 -1.796595 3 H s + 6 -0.847483 1 O s 8 -0.717227 1 O py + 4 -0.270955 1 O py 9 0.254989 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.595879D-01 + MO Center= -7.2D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.299382 1 O pz 17 -1.036341 2 H s - 6 0.776492 1 O s 5 0.687204 1 O pz - 16 -0.490802 2 H s 7 0.439993 1 O px - 4 0.262696 1 O py 19 0.259259 3 H s - 2 0.228728 1 O s 3 -0.222888 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.085387D-01 - MO Center= -1.6D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 + 9 1.306203 1 O pz 17 1.035419 2 H s + 6 -0.776505 1 O s 5 -0.693781 1 O pz + 16 0.490443 2 H s 7 -0.417721 1 O px + 4 -0.262467 1 O py 19 -0.258982 3 H s + 2 -0.228507 1 O s 3 0.202774 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085535D-01 + MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.995211 1 O px 3 -0.893952 1 O px - 9 0.334162 1 O pz 5 -0.300162 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.320975D-01 - MO Center= -2.3D-02, 6.6D-02, 7.3D-02, r^2= 1.4D+00 + 7 1.000358 1 O px 3 -0.898588 1 O px + 9 0.314434 1 O pz 5 -0.282442 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.323334D-01 + MO Center= -1.9D-02, 6.6D-02, 7.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.106107 1 O py 17 -1.591585 2 H s - 19 1.383620 3 H s 18 0.893897 3 H s - 9 -0.478495 1 O pz 4 -0.366137 1 O py - 16 -0.363246 2 H s 7 0.223636 1 O px - 13 0.162310 1 O dyy - - Vector 11 Occ=0.000000D+00 E= 1.094981D+00 - MO Center= 3.5D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 + 8 2.104740 1 O py 17 -1.592364 2 H s + 19 1.385458 3 H s 18 0.893681 3 H s + 9 -0.466481 1 O pz 4 -0.365883 1 O py + 16 -0.362974 2 H s 7 0.269275 1 O px + 13 0.162268 1 O dyy + + Vector 11 Occ=0.000000D+00 E= 1.094719D+00 + MO Center= 2.8D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.220499 1 O s 17 1.983003 2 H s - 19 -1.070469 3 H s 8 -0.984938 1 O py - 18 0.779329 3 H s 4 0.648320 1 O py - 9 0.590763 1 O pz 16 0.508779 2 H s - 13 0.451375 1 O dyy 7 -0.227810 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.242479D+00 - MO Center= 3.3D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 + 6 2.226115 1 O s 17 -1.984199 2 H s + 19 1.068523 3 H s 8 0.983871 1 O py + 18 -0.778794 3 H s 4 -0.646694 1 O py + 9 -0.586917 1 O pz 16 -0.509822 2 H s + 13 -0.450382 1 O dyy 7 0.241812 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.242672D+00 + MO Center= 2.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.643403 1 O s 2 -1.550098 1 O s - 17 -1.354651 2 H s 19 -1.295807 3 H s - 15 -0.518818 1 O dzz 4 0.446734 1 O py - 16 -0.411165 2 H s 9 -0.399376 1 O pz - 10 -0.387133 1 O dxx 8 -0.346245 1 O py - - Vector 13 Occ=0.000000D+00 E= 1.529768D+00 - MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 + 6 4.640354 1 O s 2 -1.549881 1 O s + 17 -1.352804 2 H s 19 -1.296578 3 H s + 15 -0.518517 1 O dzz 4 0.446891 1 O py + 16 -0.410585 2 H s 9 -0.403466 1 O pz + 10 -0.387960 1 O dxx 8 -0.345625 1 O py + + Vector 13 Occ=0.000000D+00 E= 1.529752D+00 + MO Center= 6.8D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.420349 1 O s 17 -1.599745 2 H s - 14 -1.291444 1 O dyz 2 -0.991699 1 O s - 9 -0.476969 1 O pz 11 0.448471 1 O dxy - 8 0.430447 1 O py 10 -0.342866 1 O dxx - 12 -0.315469 1 O dxz 4 -0.273400 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.594144D+00 - MO Center= 8.0D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 + 6 2.421291 1 O s 17 -1.599999 2 H s + 14 -1.294297 1 O dyz 2 -0.991911 1 O s + 9 -0.476583 1 O pz 11 0.435606 1 O dxy + 8 0.430176 1 O py 10 -0.337584 1 O dxx + 12 -0.331799 1 O dxz 4 -0.273205 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.594052D+00 + MO Center= 8.9D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.498996 1 O dxy 14 -0.523776 1 O dyz - 12 0.518391 1 O dxz 10 -0.246942 1 O dxx - 15 0.201901 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.676623D+00 - MO Center= -5.8D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 + 11 1.496445 1 O dxy 12 -0.510004 1 O dxz + 14 0.510174 1 O dyz 10 0.275679 1 O dxx + 15 -0.187538 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.676777D+00 + MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.930966 1 O dxz 14 -0.654268 1 O dyz - 15 -0.638765 1 O dzz 10 0.623045 1 O dxx - 17 0.204145 2 H s 6 -0.202958 1 O s - 2 0.183955 1 O s 11 0.177986 1 O dxy - + 12 0.865417 1 O dxz 14 -0.668182 1 O dyz + 15 -0.661694 1 O dzz 10 0.644663 1 O dxx + 17 0.203440 2 H s 6 -0.202206 1 O s + 2 0.183425 1 O s + center of mass -------------- - x = 0.01245742 y = -0.04803983 z = -0.04137890 + x = 0.01039046 y = -0.04794255 z = -0.04194609 moments of inertia (a.u.) ------------------ - 2.486728257979 -0.149928865941 0.147556586587 - -0.149928865941 0.470141918198 0.262136420489 - 0.147556586587 0.262136420489 2.124642323601 - + 2.482987113969 -0.198607952381 0.145558156454 + -0.198607952381 0.474287413915 0.248829814080 + 0.145558156454 0.248829814080 2.123349644275 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.117004 -0.034340 -0.034340 0.185685 + 1 0 1 0 -0.381433 0.237668 0.237668 -0.856768 + 1 0 0 1 -0.442960 0.153323 0.153323 -0.749607 + + 2 2 0 0 -4.629487 -2.344148 -2.344148 0.058809 + 2 1 1 0 0.166091 -0.011036 -0.011036 0.188164 + 2 1 0 1 -0.171484 -0.009634 -0.009634 -0.152217 + 2 0 2 0 -3.256810 -2.673934 -2.673934 2.091059 + 2 0 1 1 -0.262136 -0.025588 -0.025588 -0.210960 + 2 0 0 2 -4.196086 -2.320627 -2.320627 0.445168 + - 1 1 0 0 0.135553 -0.043535 -0.043535 0.222623 - 1 0 1 0 -0.382142 0.238182 0.238182 -0.858506 - 1 0 0 1 -0.437734 0.150868 0.150868 -0.739471 + Parallel integral file used 3 records with 0 large values - 2 2 0 0 -4.630546 -2.343464 -2.343464 0.056382 - 2 1 1 0 0.134028 -0.002021 -0.002021 0.138070 - 2 1 0 1 -0.174439 -0.009408 -0.009408 -0.155623 - 2 0 2 0 -3.253783 -2.674782 -2.674782 2.095780 - 2 0 1 1 -0.270996 -0.023209 -0.023209 -0.224577 - 2 0 0 2 -4.197739 -2.320610 -2.320610 0.443482 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360891620461578 - 1.8538947212184138E-002 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36066860762298 1.840339975455465E-002 Line search: - step= 1.00 grad=-6.2D-06 hess= 2.8D-06 energy= -74.589521 mode=accept - new step= 1.00 predicted energy= -74.589521 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.01438909 -1.35857110 -0.07812510 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6647887234 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2226230825 -0.8585064470 -0.7394707492 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -74.608059923871 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.014389 -1.358571 -0.078125 0.006451 0.604586 0.034624 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360891620461578 - 1.8538947212184138E-002 - spring forces : 6.4382412434241428E-003 - 0.6078779115578151 3.4956228822391230E-002 - spring deriv : -0.6089162046157770 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -74.58952098 -3.4D-06 0.00329 0.00110 0.00406 0.01090 9.5 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 5.2 - Time prior to 1st pass: 5.2 - - #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6079126362 -9.03D+01 1.19D-04 4.12D-06 5.3 - d= 0,ls=0.0,diis 2 -74.6079131547 -5.18D-07 1.23D-05 9.51D-08 5.3 - d= 0,ls=0.0,diis 3 -74.6079131588 -4.15D-09 5.55D-06 4.77D-08 5.4 - - - Total DFT energy = -74.607913158811 - One electron energy = -132.257358034491 - Coulomb energy = 51.295029931636 - Exchange-Corr. energy = -9.311293641558 - Nuclear repulsion energy = 15.665708585602 - - Numeric. integr. density = 9.999998021290 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858803D+01 - MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989431 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.104592D+00 - MO Center= 7.1D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.429141 1 O s 16 0.340294 2 H s - 1 -0.235146 1 O s 5 -0.210433 1 O pz - 6 0.187551 1 O s 18 0.159275 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.757133D-01 - MO Center= 4.4D-04, -2.3D-01, -2.3D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.537899 1 O py 18 -0.285351 3 H s - 16 0.279512 2 H s 5 -0.237591 1 O pz - 6 -0.150659 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.197535D-01 - MO Center= -5.6D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.531485 1 O pz 9 -0.339293 1 O pz - 6 -0.318323 1 O s 4 -0.276483 1 O py - 8 -0.174360 1 O py 3 0.169102 1 O px - 2 -0.159343 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.785543D-01 - MO Center= 7.3D-03, -7.9D-03, -2.2D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.631652 1 O px 7 -0.456660 1 O px - 5 -0.211323 1 O pz 9 -0.152778 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.219404D-01 - MO Center= 8.9D-02, -6.0D-01, -3.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.952401 1 O s 19 1.420121 3 H s - 17 1.084145 2 H s 8 0.265272 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.087843D-01 - MO Center= 1.6D-01, 1.2D-02, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.624698 2 H s 19 -1.796554 3 H s - 6 -0.847446 1 O s 8 -0.717767 1 O py - 4 -0.271161 1 O py 9 0.259140 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.595766D-01 - MO Center= -7.7D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.299391 1 O pz 17 1.035295 2 H s - 6 -0.776473 1 O s 5 -0.687620 1 O pz - 16 0.490387 2 H s 7 -0.438565 1 O px - 4 -0.263390 1 O py 19 -0.258933 3 H s - 2 -0.228486 1 O s 3 0.221761 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.085301D-01 - MO Center= -1.6D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.995531 1 O px 3 0.894233 1 O px - 9 -0.333067 1 O pz 5 0.299182 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.323441D-01 - MO Center= -2.2D-02, 6.6D-02, 7.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -2.106698 1 O py 17 1.592457 2 H s - 19 -1.385643 3 H s 18 -0.893648 3 H s - 9 0.480459 1 O pz 4 0.366316 1 O py - 16 0.362948 2 H s 7 -0.227074 1 O px - 13 -0.162837 1 O dyy - - Vector 11 Occ=0.000000D+00 E= 1.094673D+00 - MO Center= 3.5D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.226504 1 O s 17 1.984284 2 H s - 19 -1.068392 3 H s 8 -0.984423 1 O py - 18 0.778756 3 H s 4 0.647424 1 O py - 9 0.591205 1 O pz 16 0.509909 2 H s - 13 0.451361 1 O dyy 7 -0.228793 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.242673D+00 - MO Center= 3.2D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.640098 1 O s 2 -1.549849 1 O s - 17 -1.352677 2 H s 19 -1.296622 3 H s - 15 -0.519417 1 O dzz 4 0.447287 1 O py - 16 -0.410553 2 H s 9 -0.398261 1 O pz - 10 -0.387547 1 O dxx 8 -0.346310 1 O py - - Vector 13 Occ=0.000000D+00 E= 1.529730D+00 - MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.421423 1 O s 17 -1.600043 2 H s - 14 -1.291177 1 O dyz 2 -0.991950 1 O s - 9 -0.477152 1 O pz 11 0.447503 1 O dxy - 8 0.430230 1 O py 10 -0.342312 1 O dxx - 12 -0.317155 1 O dxz 4 -0.273298 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.594024D+00 - MO Center= 8.0D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.498455 1 O dxy 14 -0.522922 1 O dyz - 12 0.518877 1 O dxz 10 -0.248884 1 O dxx - 15 0.201462 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.676771D+00 - MO Center= -5.8D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.927131 1 O dxz 14 0.656504 1 O dyz - 15 0.639496 1 O dzz 10 -0.624605 1 O dxx - 17 -0.203366 2 H s 6 0.202125 1 O s - 2 -0.183371 1 O s 11 -0.175665 1 O dxy - - - center of mass - -------------- - x = 0.01231023 y = -0.04802829 z = -0.04131309 - - moments of inertia (a.u.) - ------------------ - 2.486097894969 -0.153397007746 0.147493936346 - -0.153397007746 0.470205047947 0.263697192674 - 0.147493936346 0.263697192674 2.124246678844 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.134263 -0.042865 -0.042865 0.219993 - 1 0 1 0 -0.382235 0.238033 0.238033 -0.858300 - 1 0 0 1 -0.437281 0.150507 0.150507 -0.738295 - - 2 2 0 0 -4.630335 -2.343400 -2.343400 0.056464 - 2 1 1 0 0.136251 -0.002694 -0.002694 0.141640 - 2 1 0 1 -0.174255 -0.009409 -0.009409 -0.155437 - 2 0 2 0 -3.253996 -2.674608 -2.674608 2.095220 - 2 0 1 1 -0.271839 -0.022824 -0.022824 -0.226191 - 2 0 0 2 -4.197676 -2.320488 -2.320488 0.443299 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360649143740668 - 1.8391593182381170E-002 - Line search: - step= 1.00 grad=-1.1D-06 hess= 5.1D-07 energy= -74.589522 mode=accept - new step= 1.00 predicted energy= -74.589522 - - -------- - Step 11 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.01701952 -1.35836493 -0.07694901 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6657085856 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2199926522 -0.8583002785 -0.7382946560 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -74.607913158811 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.017020 -1.358365 -0.076949 0.007593 0.605196 0.034254 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.01 | 0.01 | - ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360649143740668 - 1.8391593182381170E-002 - spring forces : 7.5862259446452104E-003 - 0.6054732785240716 3.4299006062162851E-002 - spring deriv : -0.6064914374066821 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -74.58952157 -5.9D-07 0.00028 0.00009 0.00096 0.00263 9.9 - ok ok ok - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 10 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 49 5.0 434 - H 0.35 45 5.0 434 - Grid pruning is: on - Number of quadrature shells: 139 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 5.5 - Time prior to 1st pass: 5.5 - - #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./h2o.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 903262 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.68 104675759 - Stack Space remaining (MW): 104.86 104857384 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -74.6078999851 -9.03D+01 2.83D-05 2.43D-07 5.6 - d= 0,ls=0.0,diis 2 -74.6079000152 -3.01D-08 3.27D-06 6.18D-09 5.6 - - - Total DFT energy = -74.607900015176 - One electron energy = -132.257748022693 - Coulomb energy = 51.295427389084 - Exchange-Corr. energy = -9.311340876213 - Nuclear repulsion energy = 15.665761494646 - - Numeric. integr. density = 9.999998016001 - - Total iterative time = 0.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.858803D+01 - MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.989431 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.104561D+00 - MO Center= 7.1D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.429143 1 O s 16 -0.340303 2 H s - 1 0.235153 1 O s 5 0.210413 1 O pz - 6 -0.187591 1 O s 18 -0.159263 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.757673D-01 - MO Center= 3.3D-04, -2.3D-01, -2.3D-02, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.537849 1 O py 18 0.285365 3 H s - 16 -0.279520 2 H s 5 0.237632 1 O pz - 6 0.150666 1 O s - - Vector 4 Occ=2.000000D+00 E=-3.197270D-01 - MO Center= -5.6D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.531537 1 O pz 9 -0.339350 1 O pz - 6 -0.318239 1 O s 4 -0.276583 1 O py - 8 -0.174435 1 O py 3 0.168862 1 O px - 2 -0.159303 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.785532D-01 - MO Center= 7.2D-03, -7.9D-03, -2.2D-02, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.631699 1 O px 7 0.456695 1 O px - 5 0.211159 1 O pz 9 0.152660 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.219510D-01 - MO Center= 8.9D-02, -6.0D-01, -3.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.952477 1 O s 19 -1.420191 3 H s - 17 -1.084152 2 H s 8 -0.265261 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.087749D-01 - MO Center= 1.6D-01, 1.2D-02, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.624577 2 H s 19 1.796416 3 H s - 6 0.847408 1 O s 8 0.717716 1 O py - 4 0.271127 1 O py 9 -0.259216 1 O pz - - Vector 8 Occ=0.000000D+00 E= 7.595984D-01 - MO Center= -7.7D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.299395 1 O pz 17 1.035061 2 H s - 6 -0.776457 1 O s 5 -0.687719 1 O pz - 16 0.490292 2 H s 7 -0.438230 1 O px - 4 -0.263555 1 O py 19 -0.258878 3 H s - 2 -0.228429 1 O s 3 0.221496 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.085299D-01 - MO Center= -1.6D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.995605 1 O px 3 -0.894300 1 O px - 9 0.332810 1 O pz 5 -0.298952 1 O pz - - Vector 10 Occ=0.000000D+00 E= 9.324020D-01 - MO Center= -2.2D-02, 6.5D-02, 7.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -2.106742 1 O py 17 1.592497 2 H s - 19 -1.385952 3 H s 18 -0.893640 3 H s - 9 0.480887 1 O pz 4 0.366326 1 O py - 16 0.362840 2 H s 7 -0.227870 1 O px - 13 -0.162989 1 O dyy - - Vector 11 Occ=0.000000D+00 E= 1.094576D+00 - MO Center= 3.4D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.227530 1 O s 17 -1.984563 2 H s - 19 1.068107 3 H s 8 0.984460 1 O py - 18 -0.778600 3 H s 4 -0.647270 1 O py - 9 -0.591306 1 O pz 16 -0.510171 2 H s - 13 -0.451291 1 O dyy 7 0.229028 1 O px - - Vector 12 Occ=0.000000D+00 E= 1.242712D+00 - MO Center= 3.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -4.639484 1 O s 2 1.549803 1 O s - 17 1.352400 2 H s 19 1.296693 3 H s - 15 0.519549 1 O dzz 4 -0.447367 1 O py - 16 0.410444 2 H s 9 0.398044 1 O pz - 10 0.387634 1 O dxx 8 0.346236 1 O py - - Vector 13 Occ=0.000000D+00 E= 1.529724D+00 - MO Center= 6.7D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.421682 1 O s 17 -1.600113 2 H s - 14 -1.291106 1 O dyz 2 -0.992010 1 O s - 9 -0.477197 1 O pz 11 0.447269 1 O dxy - 8 0.430175 1 O py 10 -0.342180 1 O dxx - 12 -0.317565 1 O dxz 4 -0.273272 1 O py - - Vector 14 Occ=0.000000D+00 E= 1.593997D+00 - MO Center= 8.0D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.498316 1 O dxy 14 -0.522718 1 O dyz - 12 0.519011 1 O dxz 10 -0.249349 1 O dxx - 15 0.201364 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 1.676810D+00 - MO Center= -5.8D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.926220 1 O dxz 14 0.657050 1 O dyz - 15 0.639665 1 O dzz 10 -0.624971 1 O dxx - 17 -0.203169 2 H s 6 0.201905 1 O s - 2 -0.183217 1 O s 11 -0.175121 1 O dxy - - - center of mass - -------------- - x = 0.01227507 y = -0.04802757 z = -0.04129644 - - moments of inertia (a.u.) - ------------------ - 2.486042468833 -0.154226232114 0.147480342920 - -0.154226232114 0.470221284387 0.264090400738 - 0.147480342920 0.264090400738 2.124250045480 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.133956 -0.042704 -0.042704 0.219364 - 1 0 1 0 -0.382268 0.238010 0.238010 -0.858287 - 1 0 0 1 -0.437165 0.150416 0.150416 -0.737997 - - 2 2 0 0 -4.630308 -2.343397 -2.343397 0.056486 - 2 1 1 0 0.136783 -0.002855 -0.002855 0.142493 - 2 1 0 1 -0.174213 -0.009409 -0.009409 -0.155394 - 2 0 2 0 -3.254029 -2.674607 -2.674607 2.095185 - 2 0 1 1 -0.272057 -0.022730 -0.022730 -0.226596 - 2 0 0 2 -4.197687 -2.320470 -2.320470 0.443254 - - - Parallel integral file used 8 records with 0 large values - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360627452616686 - 1.8378440053942464E-002 - Line search: - step= 1.00 grad=-2.1D-08 hess= 1.2D-08 energy= -74.589522 mode=accept + step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -74.589522 mode=accept new step= 1.00 predicted energy= -74.589522 -------- Step 12 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.01764773 -1.35835200 -0.07665160 - + 3 H 1.0000 -0.05132711 -1.35683254 -0.08826130 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 15.6657614946 + Effective nuclear repulsion energy (a.u.) 15.6656363277 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2193644373 -0.8582873493 -0.7379972530 - - + 0.1856850627 -0.8567678858 -0.7496069534 + + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -74.607900015176 - - + Total DFT energy = -74.607924952425 + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -7489,5411 +7200,361 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.017648 -1.358352 -0.076652 0.007864 0.605242 0.034154 - + 3 H -0.051327 -1.356833 -0.088261 0.022878 0.604466 0.039282 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.01 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.01 | 0.01 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360627452616686 - 1.8378440053942464E-002 - spring forces : 7.8635564464058279E-003 - 0.6052606194164299 3.4154767493032423E-002 - spring deriv : -0.6062745261668590 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36066860762298 1.840339975455465E-002 + spring forces : 2.288539705971990E-002 0.604975673445753 + 3.935337636555682E-002 + spring deriv : -0.606686076229785 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952158 -9.5D-09 0.00002 0.00001 0.00023 0.00063 10.3 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952158 -9.5D-09 0.00002 0.00001 0.00023 0.00063 10.3 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.01764773 -1.35835200 -0.07665160 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6657614946 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2193644373 -0.8582873493 -0.7379972530 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 0.86233 | 0.86233 - 3 H | 1 O | 1.36063 | 1.36063 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 122.64 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - Task times cpu: 5.2s wall: 8.5s - - - NWChem Input Module - ------------------- - - - no fixed atoms found - no springs found - fixed atoms : 1 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - spring bond (i,j,k,r0) 1 2 5.000 1.700 - NWChem Constraints Module - ------------------------- - General Information - ------------------- - fixed atoms : 1 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - spring bond (i,j,k,r0) 1 2 5.000 1.700 - - - NWChem Geometry Optimization - ---------------------------- - - - 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 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.01764773 -1.35835200 -0.07665160 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6657614946 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.2193644373 -0.8582873493 -0.7379972530 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 - - - Total DFT energy = -74.607900015442 - One electron energy = -132.257722144245 - Coulomb energy = 51.295397912606 - Exchange-Corr. energy = -9.311337278448 - Nuclear repulsion energy = 15.665761494646 - - Numeric. integr. density = 9.999998015997 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 -1.276366 -2.692947 3.561501 - 3 H -0.017648 -1.358352 -0.076652 0.007863 0.605244 0.034154 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360627452616686 - 1.8378440053942464E-002 - spring forces : 7.8635564464058279E-003 - 0.6052606194164299 3.4154767493032423E-002 - spring deriv : -0.6062745261668590 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 0.8623325876259426 - 3.508433468767246 - spring forces : 2.302329449147300 - 4.857613725795336 -6.424292752817136 - spring deriv : 8.376674123740575 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -71.08108811 0.0D+00 9.98579 4.34018 0.00000 0.00000 10.7 - ok ok - - Restricting large step in mode 6 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 - Restricting large step in mode 7 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 - Restricting large step in mode 8 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 6.0 - Time prior to 1st pass: 6.0 - - - Total DFT energy = -75.622434958627 - One electron energy = -127.953415795476 - Coulomb energy = 49.207548214028 - Exchange-Corr. energy = -9.050751912247 - Nuclear repulsion energy = 12.174184535067 - - Numeric. integr. density = 9.999999961950 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360626112653961 - 1.8377627677653923E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.361128566183832 - 0.5741692432831285 - Line search: - step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.029888 mode=downhill - new step= 1.33 predicted energy= -75.285916 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.63528997 0.89834245 -1.05962345 - 3 H 1.0000 -0.01763231 -1.35834996 -0.07665970 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.5094664073 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.6176576628 -0.4600075081 -1.1362831530 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 6.2 - Time prior to 1st pass: 6.2 - - - Total DFT energy = -75.694733850248 - One electron energy = -126.923178238297 - Coulomb energy = 48.709781454168 - Exchange-Corr. energy = -8.990803473432 - Nuclear repulsion energy = 11.509466407314 - - Numeric. integr. density = 9.999999328355 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.635290 0.898342 -1.059623 -0.118623 -0.150768 0.199205 - 3 H -0.017632 -1.358350 -0.076660 0.000254 0.631114 0.049751 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360625673719591 - 1.8377361569771763E-002 - spring forces : 7.8564640180430571E-003 - 0.6052427431766948 3.4157417942782098E-002 - spring deriv : -0.6062567371959138 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.527551757864219 - 0.1486919810786038 - spring forces : 0.7171910114653216 - 1.014155991747775 -1.196229200048014 - spring deriv : 1.724482421357805 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.52766451 -4.4D+00 1.39543 0.66699 0.22995 0.39828 11.5 - - - Restricting large step in mode 1 eval= 3.1D-02 step= 5.1D-01 new= 3.0D-01 - Restricting large step in mode 3 eval= 8.5D-01 step= 4.9D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.97 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 6.5 - Time prior to 1st pass: 6.5 - - - Total DFT energy = -75.747811288681 - One electron energy = -125.729684950908 - Coulomb energy = 48.116033469456 - Exchange-Corr. energy = -8.922989400832 - Nuclear repulsion energy = 10.788829593603 - - Numeric. integr. density = 10.000000428634 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.394004179256708 - 4.4183928588636359E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.715724629696919 - 1.2363198955261541E-003 - Line search: - step= 0.97 grad=-3.5D-01 hess= 1.7D-01 energy= -75.702391 mode=accept - new step= 0.97 predicted energy= -75.702391 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93528997 0.98522044 -1.04799063 - 3 H 1.0000 0.24325775 -1.35677840 -0.20790787 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.7888295936 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.1785477210 -0.3715579614 -1.2558984993 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -75.747811288681 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.935290 0.985220 -1.047991 -0.039723 -0.038595 0.044379 - 3 H 0.243258 -1.356778 -0.207908 -0.098865 0.538918 0.084999 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.394004179256708 - 4.4183928588636359E-002 - spring forces : -0.1640400030409595 - 0.9149387221627047 0.1402019395811850 - spring deriv : -0.9400417925670790 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.715724629696919 - 1.2363198955261541E-003 - spring forces : -8.5719399398350216E-002 - -9.0295530834298893E-002 9.6048423145106226E-002 - spring deriv : -0.1572462969691912 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.70239104 -1.7D-01 0.37602 0.13172 0.14259 0.30000 12.0 - - - Restricting large step in mode 1 eval= 3.5D-02 step=-2.1D+00 new=-3.0D-01 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 6.8 - Time prior to 1st pass: 6.8 - - - Total DFT energy = -75.707397578915 - One electron energy = -126.077953537475 - Coulomb energy = 48.303113420366 - Exchange-Corr. energy = -8.943690038504 - Nuclear repulsion energy = 11.011132576698 - - Numeric. integr. density = 9.999999014206 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.334256147079356 - 5.8674180636124600E-003 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.722774801550125 - 2.5934579282379340E-003 - Line search: - step= 1.00 grad=-3.4D-02 hess= 3.7D-02 energy= -75.698937 mode=bracket - new step= 0.45 predicted energy= -75.710041 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93762244 0.98595445 -1.05045208 - 3 H 1.0000 0.11681304 -1.34482334 -0.15654343 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9215957009 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.0544354718 -0.3588688973 -1.2069955117 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 7.0 - Time prior to 1st pass: 7.0 - - - Total DFT energy = -75.726174231924 - One electron energy = -125.937716357909 - Coulomb energy = 48.225369175966 - Exchange-Corr. energy = -8.935422750919 - Nuclear repulsion energy = 10.921595700937 - - Numeric. integr. density = 10.000000043709 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.937622 0.985954 -1.050452 -0.038509 -0.029763 0.043331 - 3 H 0.116813 -1.344823 -0.156543 -0.062792 0.636759 0.082642 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.358933757887040 - 1.7365939093441328E-002 - spring forces : -5.0659063920397367E-002 - 0.5832182244988046 6.7889201821774797E-002 - spring deriv : -0.5893375788704014 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.718921630000069 - 1.7901404092975077E-003 - spring forces : -0.1032120632539308 - -0.1085323781420489 0.1156321801214872 - spring deriv : -0.1892163000006875 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.70701815 -4.6D-03 0.07877 0.04577 0.04568 0.12644 12.8 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 7.3 - Time prior to 1st pass: 7.3 - - - Total DFT energy = -75.725555278757 - One electron energy = -126.041572304422 - Coulomb energy = 48.271441267818 - Exchange-Corr. energy = -8.941193128403 - Nuclear repulsion energy = 10.985768886250 - - Numeric. integr. density = 10.000000017975 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.359573645380510 - 1.7745096119613682E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.697526988983718 - 3.0578917433262041E-005 - Line search: - step= 1.00 grad=-3.4D-03 hess= 2.6D-03 energy= -75.707780 mode=downhill - new step= 0.65 predicted energy= -75.708110 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91266484 0.97630056 -1.05876544 - 3 H 1.0000 0.15242562 -1.33878432 -0.17691848 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9646009121 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.0650904644 -0.3624837649 -1.2356839144 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 7.5 - Time prior to 1st pass: 7.5 - - - Total DFT energy = -75.725628091923 - One electron energy = -126.007299114318 - Coulomb energy = 48.256375140273 - Exchange-Corr. energy = -8.939305030020 - Nuclear repulsion energy = 10.964600912143 - - Numeric. integr. density = 10.000000067136 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.912665 0.976301 -1.058765 -0.043521 -0.038806 0.050488 - 3 H 0.152426 -1.338784 -0.176918 -0.077519 0.634452 0.089972 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.358998593834845 - 1.7404170372445158E-002 - spring forces : -6.6172971596517860E-002 - 0.5812102586583822 7.6806122862998746E-002 - spring deriv : -0.5899859383484518 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.705023208125376 - 1.2616309935420839E-004 - spring forces : -2.6888228944230100E-002 - -2.8763015458417758E-002 3.1192532328518242E-002 - spring deriv : -5.0232081253758221E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.70809776 -1.1D-03 0.05324 0.02078 0.01668 0.03561 13.5 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 7.8 - Time prior to 1st pass: 7.8 - - - Total DFT energy = -75.729271665795 - One electron energy = -125.972392144014 - Coulomb energy = 48.236749263077 - Exchange-Corr. energy = -8.937227585953 - Nuclear repulsion energy = 10.943598801095 - - Numeric. integr. density = 10.000000017720 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364233033568862 - 2.0629413007292981E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.705517709107762 - 1.5222556898942638E-004 - Line search: - step= 1.00 grad=-6.0D-04 hess= 2.0D-04 energy= -75.708490 mode=downhill - new step= 1.46 predicted energy= -75.708533 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91781667 0.96837705 -1.06275867 - 3 H 1.0000 0.19822507 -1.33690637 -0.20485630 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9326048710 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.1160417337 -0.3685293280 -1.2676149649 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 8.0 - Time prior to 1st pass: 8.0 - - - Total DFT energy = -75.731083743783 - One electron energy = -125.954243508808 - Coulomb energy = 48.226696716321 - Exchange-Corr. energy = -8.936141822262 - Nuclear repulsion energy = 10.932604870966 - - Numeric. integr. density = 9.999999974197 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.917817 0.968377 -1.062759 -0.043131 -0.041846 0.049884 - 3 H 0.198225 -1.336906 -0.204856 -0.092962 0.610010 0.096342 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.366959375709909 - 2.2417789977303874E-002 - spring forces : -9.7098911366154519E-002 - 0.6548725428653023 0.1003471651752953 - spring deriv : -0.6695937570990917 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.705754238638339 - 1.6555631153477462E-004 - spring forces : -3.0961881892340636E-002 - -3.2667499765475831E-002 3.5851395502168079E-002 - spring deriv : -5.7542386383391264E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.70850040 -4.0D-04 0.04486 0.01658 0.01822 0.04580 14.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 8.3 - Time prior to 1st pass: 8.3 - - - Total DFT energy = -75.729943762922 - One electron energy = -125.961950257123 - Coulomb energy = 48.230148309783 - Exchange-Corr. energy = -8.936658760329 - Nuclear repulsion energy = 10.938516944747 - - Numeric. integr. density = 9.999999855273 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364906538710551 - 2.1064293836920968E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707198806196860 - 2.5911405329976387E-004 - Line search: - step= 1.00 grad=-1.6D-04 hess= 4.4D-05 energy= -75.708620 mode=downhill - new step= 1.88 predicted energy= -75.708654 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92446977 0.96371377 -1.06559386 - 3 H 1.0000 0.20758911 -1.33010830 -0.21420038 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9435480683 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.1320588756 -0.3663945266 -1.2797942374 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 8.4 - Time prior to 1st pass: 8.4 - - - Total DFT energy = -75.728950252506 - One electron energy = -125.967904461969 - Coulomb energy = 48.232428168475 - Exchange-Corr. energy = -8.937022027302 - Nuclear repulsion energy = 10.943548068290 - - Numeric. integr. density = 9.999999753985 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.924470 0.963714 -1.065594 -0.041948 -0.041644 0.048318 - 3 H 0.207589 -1.330108 -0.214200 -0.098153 0.619613 0.101429 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363144575098971 - 1.9936186822147789E-002 - spring forces : -9.6160937152669074E-002 - 0.6161424477582361 9.9223458311860399E-002 - spring deriv : -0.6314457509897076 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.708472669828902 - 3.5893067014792579E-004 - spring forces : -4.5846370567131124E-002 - -4.7792562128918921E-002 5.2845006518433074E-002 - spring deriv : -8.4726698289019353E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -75.70865514 -1.5D-04 0.00615 0.00324 0.00573 0.00936 15.0 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 8.7 - Time prior to 1st pass: 8.7 - - - Total DFT energy = -75.729466564005 - One electron energy = -125.965321318471 - Coulomb energy = 48.229278895088 - Exchange-Corr. energy = -8.936798998589 - Nuclear repulsion energy = 10.943374857967 - - Numeric. integr. density = 9.999999651771 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363958500951319 - 2.0453449219699115E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.708100904989772 - 3.2812330826660098E-004 - Line search: - step= 1.00 grad=-5.8D-05 hess= 2.8D-05 energy= -75.708685 mode=accept - new step= 1.00 predicted energy= -75.708685 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92506151 0.95965913 -1.06814056 - 3 H 1.0000 0.22503233 -1.32617273 -0.22585200 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9433748580 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.1500938433 -0.3665136022 -1.2939925677 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -75.729466564005 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.925062 0.959659 -1.068141 -0.041942 -0.043336 0.048426 - 3 H 0.225032 -1.326173 -0.225852 -0.104669 0.616114 0.105066 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363958500951319 - 2.0453449219699115E-002 - spring forces : -0.1055217647136051 - 0.6218665731188443 0.1059061225951264 - spring deriv : -0.6395850095131861 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.708100904989772 - 3.2812330826660098E-004 - spring forces : -4.3872322574821800E-002 - -4.5513162620965920E-002 5.0658044824690093E-002 - spring deriv : -8.1009049897724505E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -75.70868499 -3.0D-05 0.00575 0.00231 0.00729 0.01744 15.5 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 9.0 - Time prior to 1st pass: 9.0 - - - Total DFT energy = -75.729160947765 - One electron energy = -125.969298454034 - Coulomb energy = 48.230625705770 - Exchange-Corr. energy = -8.936966476044 - Nuclear repulsion energy = 10.946478276543 - - Numeric. integr. density = 9.999999637640 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363520218510167 - 2.0174090797897011E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707742903542312 - 2.9976277632777265E-004 - Line search: - step= 1.00 grad=-4.1D-06 hess= 2.0D-06 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92445029 0.95915424 -1.06855072 - 3 H 1.0000 0.22572251 -1.32549005 -0.22652345 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9464782765 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.1501727956 -0.3663358086 -1.2950741742 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -75.729160947765 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.924450 0.959154 -1.068551 -0.042058 -0.043591 0.048612 - 3 H 0.225723 -1.325490 -0.226523 -0.105142 0.617223 0.105520 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363520218510167 - 2.0174090797897011E-002 - spring forces : -0.1051538724025276 - 0.6174856534394849 0.1055269959446652 - spring deriv : -0.6352021851016731 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707742903542312 - 2.9976277632777265E-004 - spring forces : -4.1914560923121541E-002 - -4.3488037463941628E-002 4.8448072270341105E-002 - spring deriv : -7.7429035423124404E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868709 -2.1D-06 0.00026 0.00012 0.00049 0.00069 15.9 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868709 -2.1D-06 0.00026 0.00012 0.00049 0.00069 15.9 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92445029 0.95915424 -1.06855072 - 3 H 1.0000 0.22572251 -1.32549005 -0.22652345 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9464782765 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 1.1501727956 -0.3663358086 -1.2950741742 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.70774 | 1.70774 - 3 H | 1 O | 1.36352 | 1.36352 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 110.64 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - Task times cpu: 3.5s wall: 5.6s - - - NWChem Input Module - ------------------- - - - no fixed atoms found - no springs found - - - Geometry "geometry" -> " " - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 18.1881428103 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3221940800 -0.4176261600 -0.9702863300 - - - XYZ format geometry - ------------------- - 3 - geometry - O 0.00000000 0.00000000 0.00000000 - H 0.12542145 0.26462284 -0.34996907 - H 0.04507633 -0.48562110 -0.16348438 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 0.86233 | 0.86233 - 3 H | 1 O | 0.97204 | 0.97204 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 106.24 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - fixed atoms : 1 2 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - NWChem Constraints Module - ------------------------- - General Information - ------------------- - fixed atoms : 1 2 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - - - NWChem Geometry Optimization - ---------------------------- - - - 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 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 18.1881428103 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3221940800 -0.4176261600 -0.9702863300 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 9.3 - Time prior to 1st pass: 9.3 - - - Total DFT energy = -74.004244571285 - One electron energy = -135.564571113815 - Coulomb energy = 52.878356259224 - Exchange-Corr. energy = -9.506172527009 - Nuclear repulsion energy = 18.188142810314 - - Numeric. integr. density = 9.999999722522 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.085182 -0.917691 -0.308941 -0.238389 2.867067 0.883999 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 0.9720374089038789 - 0.5377973057924078 - spring forces : 0.2874012837594311 - -3.096262068885662 -1.042356857665103 - spring deriv : 3.279625910961212 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -73.46644727 0.0D+00 5.96333 2.09626 0.00000 0.00000 16.4 - ok ok - - Restricting large step in mode 1 eval= 1.3D-01 step= 1.4D+00 new= 3.0D-01 - Restricting large step in mode 2 eval= 7.9D-01 step=-1.1D+00 new=-3.0D-01 - Restricting large step in mode 9 eval= 1.4D+01 step=-4.6D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.65 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 9.6 - Time prior to 1st pass: 9.6 - - - Total DFT energy = -74.471787891029 - One electron energy = -133.327331853054 - Coulomb energy = 51.782945311397 - Exchange-Corr. energy = -9.370924927094 - Nuclear repulsion energy = 16.443523577722 - - Numeric. integr. density = 9.999997038508 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.226466484831131 - 2.7035889265451578E-002 - Line search: - step= 0.65 grad=-2.2D+00 hess= 1.0D+00 energy= -74.444752 mode=downhill - new step= 1.05 predicted energy= -74.609405 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.21785456 -1.13312840 -0.79246132 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6025638506 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.4548667342 -0.6330637493 -1.4538069695 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 9.8 - Time prior to 1st pass: 9.8 - - - Total DFT energy = -74.601294339051 - One electron energy = -132.080180165965 - Coulomb energy = 51.173970723621 - Exchange-Corr. energy = -9.297648747275 - Nuclear repulsion energy = 15.602563850568 - - Numeric. integr. density = 10.000002651840 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.217855 -1.133128 -0.792461 -0.062233 0.492331 0.245920 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.399798386653098 - 4.9798589892806278E-002 - spring forces : -0.1553190391010008 - 0.8078619549698122 0.5649839428348568 - spring deriv : -0.9979838665309804 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -74.55149575 -1.1D+00 0.31906 0.15276 0.18191 0.48352 17.2 - - - Restricting large step in mode 1 eval= 1.4D-01 step=-1.1D+00 new=-3.0D-01 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 10.1 - Time prior to 1st pass: 10.1 - - - Total DFT energy = -74.572737516697 - One electron energy = -132.583053593967 - Coulomb energy = 51.435649083956 - Exchange-Corr. energy = -9.329192868134 - Nuclear repulsion energy = 15.903859861447 - - Numeric. integr. density = 10.000001615331 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.322172132010379 - 2.4580171894282516E-003 - Line search: - step= 1.00 grad=-7.9D-02 hess= 6.0D-02 energy= -74.570279 mode=downhill - new step= 0.66 predicted energy= -74.577420 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.10202010 -1.18901446 -0.60848686 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.8391452501 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3390322660 -0.6889498080 -1.2698325105 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 10.3 - Time prior to 1st pass: 10.3 - - - Total DFT energy = -74.579194334691 - One electron energy = -132.472586268512 - Coulomb energy = 51.376281301552 - Exchange-Corr. energy = -9.322034617797 - Nuclear repulsion energy = 15.839145250065 - - Numeric. integr. density = 9.999998571265 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.102020 -1.189014 -0.608487 -0.035520 0.644273 0.264961 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.339559532352457 - 7.8247829997252476E-003 - spring forces : -3.0128316008041896E-002 - 0.3511367339998970 0.1796967963123163 - spring deriv : -0.3955953235245646 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -74.57136955 -2.0D-02 0.29314 0.10178 0.07482 0.18397 18.0 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 10.5 - Time prior to 1st pass: 10.5 - - - Total DFT energy = -74.600248042232 - One electron energy = -132.291270030575 - Coulomb energy = 51.293761112284 - Exchange-Corr. energy = -9.312188034208 - Nuclear repulsion energy = 15.709448910268 - - Numeric. integr. density = 9.999999915803 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363949054680046 - 2.0447407972357758E-002 - Line search: - step= 1.00 grad=-1.0D-02 hess= 2.0D-03 energy= -74.579801 mode=downhill - new step= 2.62 predicted energy= -74.585023 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.28235180 -1.31910648 -0.50580344 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.3568429386 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0453396330 -0.8190418340 -1.1671490931 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 10.7 - Time prior to 1st pass: 10.7 - - - Total DFT energy = -74.644945305720 - One electron energy = -131.765385833164 - Coulomb energy = 51.046144177220 - Exchange-Corr. energy = -9.282546588422 - Nuclear repulsion energy = 15.356842938645 - - Numeric. integr. density = 9.999998878310 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.282352 -1.319106 -0.505803 0.088962 0.398047 0.127943 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.440694825349341 - 9.8975169400407778E-002 - spring forces : 0.2757380460353833 - 1.288207975190661 0.4939555958099083 - spring deriv : -1.406948253493410 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -74.54597014 2.5D-02 0.89016 0.32681 0.13953 0.38437 18.7 - - - Restricting large step in mode 1 eval= 6.1D-01 step= 3.3D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.92 - Restricting overall step due to uphill motion. alpha= 0.46 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 11.0 - Time prior to 1st pass: 11.0 - - - Total DFT energy = -74.618014934307 - One electron energy = -132.110020114514 - Coulomb energy = 51.209678752093 - Exchange-Corr. energy = -9.302100815498 - Nuclear repulsion energy = 15.584427243612 - - Numeric. integr. density = 9.999999894017 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.389290941463918 - 3.9864361137564377E-002 - Line search: - step= 0.46 grad=-1.2D-01 hess= 1.1D-01 energy= -74.578151 mode=downhill - new step= 0.53 predicted energy= -74.578826 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.10725544 -1.27197869 -0.53024068 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6173755809 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1297567343 -0.7719140393 -1.1915863346 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 11.2 - Time prior to 1st pass: 11.2 - - - Total DFT energy = -74.613664398015 - One electron energy = -132.159019248947 - Coulomb energy = 51.232857279108 - Exchange-Corr. energy = -9.304878009062 - Nuclear repulsion energy = 15.617375580886 - - Numeric. integr. density = 10.000000065497 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.107255 -1.271979 -0.530241 0.053426 0.534030 0.185138 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.382240463262990 - 3.3817468988556275E-002 - spring forces : 6.3814777185377577E-002 - 0.7568011460600009 0.3154822963435111 - spring deriv : -0.8224046326299028 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -74.57984693 -3.4D-02 0.22277 0.08610 0.06099 0.17510 19.5 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 11.5 - Time prior to 1st pass: 11.5 - - - Total DFT energy = -74.608081371028 - One electron energy = -132.235683005460 - Coulomb energy = 51.271606706484 - Exchange-Corr. energy = -9.309468742032 - Nuclear repulsion energy = 15.665463669979 - - Numeric. integr. density = 9.999999754084 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.370325836758276 - 2.4728616578758245E-002 - Line search: - step= 1.00 grad=-4.7D-03 hess= 1.2D-03 energy= -74.583353 mode=downhill - new step= 2.02 predicted energy= -74.584557 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.07610775 -1.28508159 -0.43805482 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.7078952340 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1609044224 -0.7850169392 -1.0994004735 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 11.7 - Time prior to 1st pass: 11.7 - - - Total DFT energy = -74.602920471720 - One electron energy = -132.303244275700 - Coulomb energy = 51.305958839991 - Exchange-Corr. energy = -9.313530270027 - Nuclear repulsion energy = 15.707895234016 - - Numeric. integr. density = 9.999998755590 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.076108 -1.285082 -0.438055 0.042679 0.596888 0.174071 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.359823190160989 - 1.7894070405189338E-002 - spring forces : 3.3482354833385540E-002 - 0.5653505605680222 0.1927150323249878 - spring deriv : -0.5982319016098914 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.58502640 -5.2D-03 0.03154 0.01259 0.03273 0.09219 20.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 11.9 - Time prior to 1st pass: 11.9 - - - Total DFT energy = -74.605019968707 - One electron energy = -132.290729444286 - Coulomb energy = 51.302514737204 - Exchange-Corr. energy = -9.313005829004 - Nuclear repulsion energy = 15.696200567378 - - Numeric. integr. density = 9.999997936231 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360508418012864 - 1.8306343252097217E-002 - Line search: - step= 1.00 grad=-1.9D-03 hess= 1.9D-04 energy= -74.586714 mode=restrict - new step= 4.00 predicted energy= -74.589491 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.09237036 -1.36719633 -0.18216271 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5756591107 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1446418149 -0.8671316849 -0.8435083615 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 12.1 - Time prior to 1st pass: 12.1 - - - Total DFT energy = -74.620300348136 - One electron energy = -132.118935208273 - Coulomb energy = 51.226287674875 - Exchange-Corr. energy = -9.303311925477 - Nuclear repulsion energy = 15.575659110739 - - Numeric. integr. density = 9.999999125449 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.092370 -1.367196 -0.182163 0.038083 0.545565 0.068308 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.382368024099450 - 3.3922456970238053E-002 - spring forces : 5.5038625785140495E-002 - 0.8146402310818972 0.1085411579967600 - spring deriv : -0.8236802409945021 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -74.58637789 -1.4D-03 0.26908 0.09086 0.08975 0.25589 21.0 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 12.4 - Time prior to 1st pass: 12.4 - - - Total DFT energy = -74.605113003603 - One electron energy = -132.295012366254 - Coulomb energy = 51.306545881927 - Exchange-Corr. energy = -9.313376920787 - Nuclear repulsion energy = 15.696730401511 - - Numeric. integr. density = 9.999998421355 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.358988771575667 - 1.7398375860031200E-002 - Line search: - step= 1.00 grad=-7.8D-03 hess= 6.5D-03 energy= -74.587715 mode=downhill - new step= 0.60 predicted energy= -74.588737 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.08444532 -1.33766296 -0.26572357 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6562635304 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1525668543 -0.8375983132 -0.9270692211 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 12.6 - Time prior to 1st pass: 12.6 - - - Total DFT energy = -74.610453797160 - One electron energy = -132.237235307274 - Coulomb energy = 51.280633684592 - Exchange-Corr. energy = -9.310115704845 - Nuclear repulsion energy = 15.656263530367 - - Numeric. integr. density = 9.999999176328 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.084445 -1.337663 -0.265724 0.040136 0.585983 0.104764 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.366412174560728 - 2.2052884649423045E-002 - spring forces : 4.1043230961068433E-002 - 0.6501486730878890 0.1291504899827889 - spring deriv : -0.6641217456072801 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -74.58840091 -2.0D-03 0.06417 0.02288 0.02966 0.08356 21.8 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 12.9 - Time prior to 1st pass: 12.9 - - - Total DFT energy = -74.609633407945 - One electron energy = -132.246802604223 - Coulomb energy = 51.285922100827 - Exchange-Corr. energy = -9.310691729577 - Nuclear repulsion energy = 15.661938825027 - - Numeric. integr. density = 9.999999299143 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364663462788695 - 2.0906817099124751E-002 - Line search: - step= 1.00 grad=-3.7D-04 hess= 4.8D-05 energy= -74.588727 mode=downhill - new step= 3.90 predicted energy= -74.589129 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.06893093 -1.34816493 -0.17896203 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6689451199 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1680812442 -0.8481002779 -0.8403076774 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 13.1 - Time prior to 1st pass: 13.1 - - - Total DFT energy = -74.608339996342 - One electron energy = -132.259900292639 - Coulomb energy = 51.294101854085 - Exchange-Corr. energy = -9.311486677687 - Nuclear repulsion energy = 15.668945119899 - - Numeric. integr. density = 9.999999027993 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.068931 -1.348165 -0.178962 0.032339 0.600777 0.074168 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361736961610278 - 1.9057262144344476E-002 - spring forces : 3.1251159636133001E-002 - 0.6112164738518989 8.1135873695531741E-002 - spring deriv : -0.6173696161027764 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -74.58928273 -8.8D-04 0.01044 0.00420 0.02959 0.08676 22.5 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 13.3 - Time prior to 1st pass: 13.3 - - - Total DFT energy = -74.609371861215 - One electron energy = -132.244926311290 - Coulomb energy = 51.288270996647 - Exchange-Corr. energy = -9.310620454356 - Nuclear repulsion energy = 15.657903907784 - - Numeric. integr. density = 9.999998463702 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363138390810487 - 1.9932281970689227E-002 - Line search: - step= 1.00 grad=-2.6D-04 hess= 1.0D-04 energy= -74.589440 mode=downhill - new step= 1.26 predicted energy= -74.589446 - - -------- - Step 9 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.06076321 -1.35742941 -0.11681279 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6537349362 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1762489626 -0.8573647583 -0.7781584417 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 13.5 - Time prior to 1st pass: 13.5 - - - Total DFT energy = -74.609792057339 - One electron energy = -132.238584287424 - Coulomb energy = 51.285269813426 - Exchange-Corr. energy = -9.310212519507 - Nuclear repulsion energy = 15.653734936166 - - Numeric. integr. density = 9.999998312478 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.060763 -1.357429 -0.116813 0.027123 0.595716 0.049766 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363800569753059 - 2.0352563504074613E-002 - spring forces : 2.8425910184901954E-002 - 0.6350251757246460 5.4646719092133256E-002 - spring deriv : -0.6380056975305881 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -74.58943949 -1.6D-04 0.03931 0.01321 0.02112 0.06215 23.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 13.8 - Time prior to 1st pass: 13.8 - - - Total DFT energy = -74.608442013205 - One electron energy = -132.254212220371 - Coulomb energy = 51.293237903233 - Exchange-Corr. energy = -9.311163588750 - Nuclear repulsion energy = 15.663695892683 - - Numeric. integr. density = 9.999998274533 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361548630264389 - 1.8941169437112344E-002 - Line search: - step= 1.00 grad=-9.4D-05 hess= 3.3D-05 energy= -74.589501 mode=downhill - new step= 1.44 predicted energy= -74.589507 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05756062 -1.35478813 -0.11121919 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6680618705 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1794515509 -0.8547234787 -0.7725648369 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 14.0 - Time prior to 1st pass: 14.0 - - - Total DFT energy = -74.607847179422 - One electron energy = -132.260761257429 - Coulomb energy = 51.296390863546 - Exchange-Corr. energy = -9.311538655998 - Nuclear repulsion energy = 15.668061870458 - - Numeric. integr. density = 9.999998258882 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.057561 -1.354788 -0.111219 0.026101 0.604673 0.048305 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360563782439835 - 1.8339858717098104E-002 - spring forces : 2.5622384326673946E-002 - 0.6030668649135875 4.9507819651799428E-002 - spring deriv : -0.6056378243983462 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -74.58950732 -6.8D-05 0.00161 0.00069 0.00232 0.00559 24.0 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 14.2 - Time prior to 1st pass: 14.2 - - - Total DFT energy = -74.607992220141 - One electron energy = -132.257281015028 - Coulomb energy = 51.295010610447 - Exchange-Corr. energy = -9.311312297951 - Nuclear repulsion energy = 15.665590482392 - - Numeric. integr. density = 9.999998078038 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360781125835022 - 1.8471726288863583E-002 - Line search: - step= 1.00 grad=-2.1D-05 hess= 8.3D-06 energy= -74.589520 mode=downhill - new step= 1.30 predicted energy= -74.589521 - - -------- - Step 11 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05394873 -1.35687287 -0.08944181 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6646705398 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1830634381 -0.8568082213 -0.7507874575 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 14.4 - Time prior to 1st pass: 14.4 - - - Total DFT energy = -74.608057451692 - One electron energy = -132.256336166739 - Coulomb energy = 51.294889674898 - Exchange-Corr. energy = -9.311281499616 - Nuclear repulsion energy = 15.664670539765 - - Numeric. integr. density = 9.999998026331 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.053949 -1.356873 -0.089442 0.024023 0.603792 0.039748 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360887317693032 - 1.8536327279261050E-002 - spring forces : 2.4137145944459860E-002 - 0.6070770776486546 4.0017065915009482E-002 - spring deriv : -0.6088731769303202 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -74.58952112 -1.4D-05 0.00328 0.00110 0.00739 0.02178 24.6 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 14.6 - Time prior to 1st pass: 14.6 - - - Total DFT energy = -74.607913033661 - One electron energy = -132.258223059141 - Coulomb energy = 51.296010759512 - Exchange-Corr. energy = -9.311416139729 - Nuclear repulsion energy = 15.665715405696 - - Numeric. integr. density = 9.999998021938 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360648941534878 - 1.8391470546505306E-002 - Line search: - step= 1.00 grad=-8.1D-07 hess= 3.7D-07 energy= -74.589522 mode=accept - new step= 1.00 predicted energy= -74.589522 - - -------- - Step 12 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05371081 -1.35667939 -0.08889166 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6657154057 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1833013638 -0.8566147392 -0.7502373054 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -74.607913033661 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H -0.053711 -1.356679 -0.088892 0.023940 0.604456 0.039573 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360648941534878 - 1.8391470546505306E-002 - spring forces : 2.3940808291864842E-002 - 0.6047200452927234 3.9622158568217804E-002 - spring deriv : -0.6064894153487810 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952156 -4.4D-07 0.00026 0.00009 0.00021 0.00055 25.0 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952156 -4.4D-07 0.00026 0.00009 0.00021 0.00055 25.0 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05371081 -1.35667939 -0.08889166 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6657154057 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1833013638 -0.8566147392 -0.7502373054 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 0.86233 | 0.86233 - 3 H | 1 O | 1.36065 | 1.36065 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 122.61 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - Task times cpu: 5.6s wall: 9.1s - - - NWChem Input Module - ------------------- - - - fixed atoms : 1 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - spring bond (i,j,k,r0) 1 2 5.000 1.700 - NWChem Constraints Module - ------------------------- - General Information - ------------------- - fixed atoms : 1 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - spring bond (i,j,k,r0) 1 2 5.000 1.700 - - - NWChem Geometry Optimization - ---------------------------- - - - 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 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 -0.05371081 -1.35667939 -0.08889166 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6657154057 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1833013638 -0.8566147392 -0.7502373054 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -74.607913033661 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 -1.276370 -2.693016 3.561504 - 3 H -0.053711 -1.356679 -0.088892 0.023940 0.604456 0.039573 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360648941534878 - 1.8391470546505306E-002 - spring forces : 2.3940808291864842E-002 - 0.6047200452927234 3.9622158568217804E-002 - spring deriv : -0.6064894153487810 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 0.8623325876259426 - 3.508433468767246 - spring forces : 2.302329449147300 - 4.857613725795336 -6.424292752817136 - spring deriv : 8.376674123740575 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -71.08108809 0.0D+00 9.98580 4.34019 0.00000 0.00000 25.2 - ok ok - - Restricting large step in mode 5 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 - Restricting large step in mode 6 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 - Restricting large step in mode 7 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 15.0 - Time prior to 1st pass: 15.0 - - - Total DFT energy = -75.622361105598 - One electron energy = -127.952838874914 - Coulomb energy = 49.207491713422 - Exchange-Corr. energy = -9.050702566862 - Nuclear repulsion energy = 12.173688622756 - - Numeric. integr. density = 9.999999939508 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360627235222307 - 1.8378308253504953E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.361128566183832 - 0.5741692432831285 - Line search: - step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.029814 mode=downhill - new step= 1.33 predicted energy= -75.285774 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.63527515 0.89832763 -1.05960863 - 3 H 1.0000 -0.05355710 -1.35670626 -0.08813075 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.5090250278 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.5817180458 -0.4583786318 -1.1477393824 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 15.2 - Time prior to 1st pass: 15.2 - - - Total DFT energy = -75.694604800300 - One electron energy = -126.922826261510 - Coulomb energy = 48.709961459986 - Exchange-Corr. energy = -8.990765026562 - Nuclear repulsion energy = 11.509025027786 - - Numeric. integr. density = 9.999999380656 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.635275 0.898328 -1.059609 -0.118232 -0.150444 0.199525 - 3 H -0.053557 -1.356706 -0.088131 0.017039 0.630274 0.055558 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360620180092186 - 1.8374031172045020E-002 - spring forces : 2.3861481437906243E-002 - 0.6044580195321595 3.9265197920656900E-002 - spring deriv : -0.6062018009218550 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.527526594648934 - 0.1487353777669655 - spring forces : 0.7172907423748001 - 1.014303947713266 -1.196406723441490 - spring deriv : 1.724734053510659 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.52749539 -4.4D+00 1.39593 0.66703 0.22994 0.39826 26.0 - - - Restricting large step in mode 2 eval= 8.5D-01 step= 4.9D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.97 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 15.5 - Time prior to 1st pass: 15.5 - - - Total DFT energy = -75.747178384914 - One electron energy = -125.726551184733 - Coulomb energy = 48.119975717936 - Exchange-Corr. energy = -8.922845874267 - Nuclear repulsion energy = 10.782242956150 - - Numeric. integr. density = 10.000000646673 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.393819219403804 - 4.4010229647695250E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.715693269837861 - 1.2313935910195388E-003 - Line search: - step= 0.97 grad=-3.5D-01 hess= 1.7D-01 energy= -75.701937 mode=accept - new step= 0.97 predicted energy= -75.701937 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93527515 0.98492440 -1.04823076 - 3 H 1.0000 -0.10357458 -1.33872557 -0.37392269 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.7822429561 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8317005725 -0.3538011698 -1.4221534493 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -75.747178384914 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.935275 0.984924 -1.048231 -0.038761 -0.033496 0.046361 - 3 H -0.103575 -1.338726 -0.373923 0.035865 0.529719 0.155841 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.393819219403804 - 4.4010229647695250E-002 - spring forces : 6.9716975538668291E-002 - 0.9011081634386211 0.2516907111117157 - spring deriv : -0.9381921940380367 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.715693269837861 - 1.2313935910195388E-003 - spring forces : -8.5548655836972992E-002 - -9.0090021375201140E-002 9.5880589033931818E-002 - spring deriv : -0.1569326983786068 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.70193676 -1.7D-01 0.37139 0.13170 0.14226 0.30000 26.5 - - - Restricting large step in mode 1 eval= 5.7D-02 step= 1.2D+00 new= 3.0D-01 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 15.8 - Time prior to 1st pass: 15.8 - - - Total DFT energy = -75.708019247722 - One electron energy = -126.081053481175 - Coulomb energy = 48.304531280296 - Exchange-Corr. energy = -8.943833559561 - Nuclear repulsion energy = 11.012336512718 - - Numeric. integr. density = 9.999999031356 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.335286732309617 - 6.2257673854527193E-003 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.720678505840012 - 2.1380030188771592E-003 - Line search: - step= 1.00 grad=-3.3D-02 hess= 3.5D-02 energy= -75.699655 mode=bracket - new step= 0.47 predicted energy= -75.709546 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93689729 0.98354229 -1.05188206 - 3 H 1.0000 -0.06683893 -1.33583480 -0.23746928 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9223224804 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8700583600 -0.3522925111 -1.2893513408 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 16.0 - Time prior to 1st pass: 16.0 - - - Total DFT energy = -75.725146435466 - One electron energy = -125.942897843181 - Coulomb energy = 48.231115860370 - Exchange-Corr. energy = -8.935686933058 - Nuclear repulsion energy = 10.922322480403 - - Numeric. integr. density = 9.999999825952 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.936897 0.983542 -1.051882 -0.037656 -0.027376 0.045279 - 3 H -0.066839 -1.335835 -0.237469 0.023156 0.633164 0.124337 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.358423247942218 - 1.7066379500589129E-002 - spring forces : 2.8746177626279582E-002 - 0.5745176108737936 0.1021311024102322 - spring deriv : -0.5842324794221754 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.718018584581445 - 1.6233469515934587E-003 - spring forces : -9.8261819063360789E-002 - -0.1031539479976918 0.1103214256557538 - spring deriv : -0.1801858458144512 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.70645671 -4.5D-03 0.07578 0.04423 0.04713 0.13645 27.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 16.3 - Time prior to 1st pass: 16.3 - - - Total DFT energy = -75.725948042122 - One electron energy = -126.021030971906 - Coulomb energy = 48.265462219928 - Exchange-Corr. energy = -8.940005103555 - Nuclear repulsion energy = 10.969625813410 - - Numeric. integr. density = 10.000000084279 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360782623181803 - 1.8472636404305243E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.699325876623034 - 2.2722116368604913E-006 - Line search: - step= 1.00 grad=-3.0D-03 hess= 2.0D-03 energy= -75.707473 mode=downhill - new step= 0.75 predicted energy= -75.707594 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91183884 0.97127994 -1.06221778 - 3 H 1.0000 -0.06667975 -1.33044793 -0.27415962 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9587549987 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8451590954 -0.3591679877 -1.3363774032 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 16.5 - Time prior to 1st pass: 16.5 - - - Total DFT energy = -75.725686092515 - One electron energy = -126.003098067323 - Coulomb energy = 48.257680251137 - Exchange-Corr. energy = -8.939023275069 - Nuclear repulsion energy = 10.958754998740 - - Numeric. integr. density = 10.000000038640 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.911839 0.971280 -1.062218 -0.042945 -0.036066 0.052731 - 3 H -0.066680 -1.330448 -0.274160 0.024734 0.625881 0.138675 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360037268255347 - 1.8022367897822716E-002 - spring forces : 2.9435001191898031E-002 - 0.5873108106303824 0.1210245858409377 - spring deriv : -0.6003726825534739 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.703860736820985 - 7.4526444004541681E-005 - spring forces : -2.0661135723795718E-002 - -2.2007997139672868E-002 2.4068535738467286E-002 - spring deriv : -3.8607368209848669E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.70758920 -1.1D-03 0.03857 0.01926 0.01585 0.03669 28.1 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 16.7 - Time prior to 1st pass: 16.7 - - - Total DFT energy = -75.729104403825 - One electron energy = -125.970999895358 - Coulomb energy = 48.239254115445 - Exchange-Corr. energy = -8.937143264917 - Nuclear repulsion energy = 10.939784641004 - - Numeric. integr. density = 10.000000188678 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364616622576843 - 2.0876539566190722E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.704699153366114 - 1.1041021179129411E-004 - Line search: - step= 1.00 grad=-7.0D-04 hess= 1.7D-04 energy= -75.708117 mode=downhill - new step= 2.05 predicted energy= -75.708305 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92102872 0.95268510 -1.07395967 - 3 H 1.0000 -0.06552747 -1.32123555 -0.35928269 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9139857626 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8555012475 -0.3685504484 -1.4332423589 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 16.9 - Time prior to 1st pass: 16.9 - - - Total DFT energy = -75.733337405560 - One electron energy = -125.928121543946 - Coulomb energy = 48.215403164069 - Exchange-Corr. energy = -8.934604788234 - Nuclear repulsion energy = 10.913985762550 - - Numeric. integr. density = 10.000000187399 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.921029 0.952685 -1.073960 -0.042689 -0.039733 0.051314 - 3 H -0.065527 -1.321236 -0.359283 0.026199 0.590448 0.165266 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.370781266395230 - 2.5049938362562633E-002 - spring forces : 3.3835575806824919E-002 - 0.6822293810685756 0.1855181734166810 - spring deriv : -0.7078126639523008 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.705664731994113 - 1.6044594282564939E-004 - spring forces : -3.0588548547698449E-002 - -3.1639897801595922E-002 3.5667582219189573E-002 - spring deriv : -5.6647319941132146E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.70812702 -5.4D-04 0.09178 0.03223 0.02963 0.08512 28.8 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 17.2 - Time prior to 1st pass: 17.2 - - - Total DFT energy = -75.730029966347 - One electron energy = -125.956192674699 - Coulomb energy = 48.229485767004 - Exchange-Corr. energy = -8.936299471497 - Nuclear repulsion energy = 10.932976412844 - - Numeric. integr. density = 10.000000086157 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.365310681412002 - 2.1327425532500062E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707245184694530 - 2.6246350628924712E-004 - Line search: - step= 1.00 grad=-5.2D-04 hess= 2.1D-04 energy= -75.708440 mode=downhill - new step= 1.24 predicted energy= -75.708452 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92489392 0.95042000 -1.07576398 - 3 H 1.0000 -0.05929195 -1.31903413 -0.34227447 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9375050402 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8656019672 -0.3686141323 -1.4180384534 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 17.4 - Time prior to 1st pass: 17.4 - - - Total DFT energy = -75.729230271284 - One electron energy = -125.962972888814 - Coulomb energy = 48.232955445511 - Exchange-Corr. energy = -8.936717868190 - Nuclear repulsion energy = 10.937505040209 - - Numeric. integr. density = 10.000000062031 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.924894 0.950420 -1.075764 -0.041875 -0.038221 0.050278 - 3 H -0.059292 -1.319034 -0.342274 0.024053 0.610154 0.163385 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364008209612132 - 2.0485254488753241E-002 - spring forces : 2.7823671469225764E-002 - 0.6189773103746962 0.1606176276824701 - spring deriv : -0.6400820961213216 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707628495169651 - 2.9096969276696231E-004 - spring forces : -4.1317820634947780E-002 - -4.2458148286958125E-002 4.8057644525717286E-002 - spring deriv : -7.6284951696512504E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -75.70845405 -3.3D-04 0.00882 0.00370 0.00629 0.01701 29.6 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 17.6 - Time prior to 1st pass: 17.6 - - - Total DFT energy = -75.729295179781 - One electron energy = -125.963914954742 - Coulomb energy = 48.230979334620 - Exchange-Corr. energy = -8.936755023790 - Nuclear repulsion energy = 10.940395464132 - - Numeric. integr. density = 9.999999843209 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363775396494753 - 2.0336505990314873E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.708182595808637 - 3.3477437083763759E-004 - Line search: - step= 1.00 grad=-2.3D-04 hess= 5.7D-05 energy= -75.708624 mode=downhill - new step= 2.00 predicted energy= -75.708681 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93149175 0.92854515 -1.09100319 - 3 H 1.0000 -0.04783183 -1.30435529 -0.39656675 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9404380392 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8836599234 -0.3758101386 -1.4875699455 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 17.8 - Time prior to 1st pass: 17.8 - - - Total DFT energy = -75.729643308723 - One electron energy = -125.960443584241 - Coulomb energy = 48.226885071206 - Exchange-Corr. energy = -8.936522834926 - Nuclear repulsion energy = 10.940438039237 - - Numeric. integr. density = 9.999999648325 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.931492 0.928545 -1.091003 -0.041860 -0.041594 0.049076 - 3 H -0.047832 -1.304355 -0.396567 0.022105 0.605423 0.184216 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364146544754631 - 2.0573896019789671E-002 - spring forces : 2.2492059252779847E-002 - 0.6133496820888208 0.1864784039718952 - spring deriv : -0.6414654475463144 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.708847840984959 - 3.9142145047558639E-004 - spring forces : -4.8229518727247456E-002 - -4.8076953638285132E-002 5.6488486098602408E-002 - spring deriv : -8.8478409849588324E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -75.70867799 -2.2D-04 0.00793 0.00478 0.02121 0.05429 30.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 18.1 - Time prior to 1st pass: 18.1 - - - Total DFT energy = -75.729125777000 - One electron energy = -125.970224352065 - Coulomb energy = 48.231664611776 - Exchange-Corr. energy = -8.937083223746 - Nuclear repulsion energy = 10.946517187035 - - Numeric. integr. density = 9.999999637104 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363461389398582 - 2.0136739721992300E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707772787114817 - 3.0208109766129078E-004 - Line search: - step= 1.00 grad=-1.8D-05 hess= 9.2D-06 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92933169 0.92825240 -1.09141101 - 3 H 1.0000 -0.04739851 -1.30397668 -0.39550621 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9465171870 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8819331825 -0.3757242832 -1.4869172204 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -75.729125777000 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.929332 0.928252 -1.091411 -0.042252 -0.042077 0.049666 - 3 H -0.047399 -1.303977 -0.395506 0.021986 0.607339 0.184350 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363461389398582 - 2.0136739721992300E-002 - spring forces : 2.2061315620801668E-002 - 0.6069271371803511 0.1840856945745346 - spring deriv : -0.6346138939858204 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707772787114817 - 3.0208109766129078E-004 - spring forces : -4.2297766118066134E-002 - -4.2248642873398384E-002 4.9674672721652005E-002 - spring deriv : -7.7727871148165484E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868696 -9.0D-06 0.00041 0.00018 0.00084 0.00216 30.8 - ok ok ok - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 18.4 - Time prior to 1st pass: 18.4 - - - Total DFT energy = -75.729163600555 - One electron energy = -125.969815152672 - Coulomb energy = 48.231186167488 - Exchange-Corr. energy = -8.937040473803 - Nuclear repulsion energy = 10.946505858432 - - Numeric. integr. density = 9.999999630423 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363523455888526 - 2.0176147240107425E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707750319456542 - 3.0033725839230432E-004 - Line search: - step= 1.00 grad=-3.6D-07 hess= 2.0D-07 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 - - -------- - Step 9 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92938373 0.92768276 -1.09181579 - 3 H 1.0000 -0.04712149 -1.30358388 -0.39704515 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9465058584 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8822622469 -0.3759011200 -1.4888609373 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -75.729163600555 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.929384 0.927683 -1.091816 -0.042269 -0.042198 0.049655 - 3 H -0.047121 -1.303584 -0.397045 0.021946 0.607033 0.184885 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363523455888526 - 2.0176147240107425E-002 - spring forces : 2.1952829272544491E-002 - 0.6073100741392301 0.1849743007503526 - spring deriv : -0.6352345588852581 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707750319456542 - 3.0033725839230432E-004 - spring forces : -4.2178418947298076E-002 - -4.2101223252965433E-002 4.9550107402065793E-002 - spring deriv : -7.7503194565424760E-002 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -75.70868712 -1.6D-07 0.00028 0.00011 0.00059 0.00154 31.2 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -75.70868712 -1.6D-07 0.00028 0.00011 0.00059 0.00154 31.2 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92938373 0.92768276 -1.09181579 - 3 H 1.0000 -0.04712149 -1.30358388 -0.39704515 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.9465058584 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.8822622469 -0.3759011200 -1.4888609373 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.70775 | 1.70775 - 3 H | 1 O | 1.36352 | 1.36352 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 110.61 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - Task times cpu: 3.8s wall: 6.2s - - - NWChem Input Module - ------------------- - - - no fixed atoms found - no springs found - - - Geometry "geometry" -> " " - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 18.1881428103 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3221940800 -0.4176261600 -0.9702863300 - - - XYZ format geometry - ------------------- - 3 - geometry - O 0.00000000 0.00000000 0.00000000 - H 0.12542145 0.26462284 -0.34996907 - H 0.04507633 -0.48562110 -0.16348438 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 0.86233 | 0.86233 - 3 H | 1 O | 0.97204 | 0.97204 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 106.24 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - fixed atoms : 1 2 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - fixed atoms : 1 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - spring bond (i,j,k,r0) 1 2 5.000 1.700 - NWChem Constraints Module - ------------------------- - General Information - ------------------- - fixed atoms : 1 2 - - - spring bond (i,j,k,r0) 1 3 5.000 1.300 - - - NWChem Geometry Optimization - ---------------------------- - - - 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 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 40 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = - - - ------------------- - Energy Minimization - ------------------- - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 18.1881428103 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3221940800 -0.4176261600 -0.9702863300 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 18.6 - Time prior to 1st pass: 18.6 - - - Total DFT energy = -74.004244571420 - One electron energy = -135.564565315731 - Coulomb energy = 52.878349554211 - Exchange-Corr. energy = -9.506171620214 - Nuclear repulsion energy = 18.188142810314 - - Numeric. integr. density = 9.999999722523 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.085182 -0.917691 -0.308941 -0.238389 2.867067 0.883998 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 0.9720374089038789 - 0.5377973057924078 - spring forces : 0.2874012837594311 - -3.096262068885662 -1.042356857665103 - spring deriv : 3.279625910961212 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -73.46644727 0.0D+00 5.96333 2.09626 0.00000 0.00000 31.7 - ok ok - - Restricting large step in mode 1 eval= 2.1D-01 step=-2.0D+00 new=-3.0D-01 - Restricting large step in mode 9 eval= 1.6D+01 step=-3.9D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.86 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 19.0 - Time prior to 1st pass: 19.0 - - - Total DFT energy = -74.539322114035 - One electron energy = -132.789527922765 - Coulomb energy = 51.522423030716 - Exchange-Corr. energy = -9.339432599279 - Nuclear repulsion energy = 16.067215377293 - - Numeric. integr. density = 9.999999946694 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.297304858942574 - 3.6318926597106762E-005 - Line search: - step= 0.86 grad=-2.1D+00 hess= 9.6D-01 energy= -74.539286 mode=downhill - new step= 1.08 predicted energy= -74.582350 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.37178995 -1.14607348 -0.68228298 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6602544868 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.6088021222 -0.6460088258 -1.3436286321 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 19.2 - Time prior to 1st pass: 19.2 - - - Total DFT energy = -74.596785142185 - One electron energy = -132.177539763941 - Coulomb energy = 51.224198982011 - Exchange-Corr. energy = -9.303698847062 - Nuclear repulsion energy = 15.660254486808 - - Numeric. integr. density = 10.000002055657 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.371790 -1.146073 -0.682283 -0.133961 0.524831 0.225254 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.384637948446806 - 3.5817911586420996E-002 - spring forces : -0.2272618545838535 - 0.7005535842308883 0.4170551004373199 - spring deriv : -0.8463794844680606 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -74.56096723 -1.1D+00 0.19180 0.09212 0.17438 0.37334 32.5 - - - Restricting large step in mode 1 eval= 2.4D-01 step= 5.1D-01 new= 3.0D-01 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 19.4 - Time prior to 1st pass: 19.4 - - - Total DFT energy = -74.578504848591 - One electron energy = -132.535081146168 - Coulomb energy = 51.413792856904 - Exchange-Corr. energy = -9.326558821659 - Nuclear repulsion energy = 15.869342262332 - - Numeric. integr. density = 10.000001263883 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.328419895067610 - 4.0384521782699427E-003 - Line search: - step= 1.00 grad=-4.7D-02 hess= 3.3D-02 energy= -74.574466 mode=downhill - new step= 0.70 predicted energy= -74.577410 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.32174592 -1.20690902 -0.47943854 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.8384504978 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.5587580877 -0.7068443695 -1.1407841888 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 19.6 - Time prior to 1st pass: 19.6 - - - Total DFT energy = -74.580884317945 - One electron energy = -132.478474125253 - Coulomb energy = 51.381870786586 - Exchange-Corr. energy = -9.322731477098 - Nuclear repulsion energy = 15.838450497820 - - Numeric. integr. density = 9.999999659156 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.321746 -1.206909 -0.479439 -0.150209 0.650964 0.204414 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.337912975309298 - 7.1869684840173429E-003 - spring forces : -9.1174428078286740E-002 - 0.3420066379730330 0.1358604170732849 - spring deriv : -0.3791297530929838 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -74.57369735 -1.3D-02 0.30896 0.10731 0.07253 0.20284 33.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 19.9 - Time prior to 1st pass: 19.9 - - - Total DFT energy = -74.603118503894 - One electron energy = -132.290789678517 - Coulomb energy = 51.298059475525 - Exchange-Corr. energy = -9.312639442069 - Nuclear repulsion energy = 15.702251141166 - - Numeric. integr. density = 9.999999890126 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.362384860356609 - 1.9459354008567787E-002 - Line search: - step= 1.00 grad=-1.2D-02 hess= 2.2D-03 energy= -74.583659 mode=downhill - new step= 2.77 predicted energy= -74.590515 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.42181216 -1.38972405 -0.05999527 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.2829348219 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.6588243260 -0.8896594031 -0.7213409193 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 20.1 - Time prior to 1st pass: 20.1 - - - Total DFT energy = -74.653209725682 - One electron energy = -131.663282338215 - Coulomb energy = 51.004171723725 - Exchange-Corr. energy = -9.277033933108 - Nuclear repulsion energy = 15.282934821917 - - Numeric. integr. density = 10.000000146936 - - Total iterative time = 0.2s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.421812 -1.389724 -0.059995 -0.110733 0.376562 0.010001 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.453567291523671 - 0.1179145651295811 - spring forces : -0.4456384696407716 - 1.468223453016150 6.3384138245978591E-002 - spring deriv : -1.535672915236712 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -74.53529516 3.8D-02 1.09166 0.38104 0.15612 0.41944 34.0 - - - Restricting large step in mode 1 eval= 6.8D-01 step=-3.9D-01 new=-3.0D-01 - Restricting overall step due to uphill motion. alpha= 0.50 - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 20.4 - Time prior to 1st pass: 20.4 - - - Total DFT energy = -74.623162072987 - One electron energy = -132.077036693854 - Coulomb energy = 51.199450119932 - Exchange-Corr. energy = -9.300652306185 - Nuclear repulsion energy = 15.555076807120 - - Numeric. integr. density = 9.999998120924 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.391853551909996 - 4.2185374992411748E-002 - Line search: - step= 0.50 grad=-1.6D-01 hess= 1.4D-01 energy= -74.580977 mode=downhill - new step= 0.59 predicted energy= -74.582004 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.35869949 -1.31501457 -0.23378058 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5969755007 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.5957116644 -0.8149499197 -0.8951262285 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 20.6 - Time prior to 1st pass: 20.6 - - - Total DFT energy = -74.617840983011 - One electron energy = -132.139399389328 - Coulomb energy = 51.228788594683 - Exchange-Corr. energy = -9.304205689049 - Nuclear repulsion energy = 15.596975500683 - - Numeric. integr. density = 9.999998134184 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.358699 -1.315015 -0.233781 -0.136085 0.536808 0.074655 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.382961317144758 - 3.4412900711965469E-002 - spring forces : -0.2151772587163339 - 0.7888531618018024 0.1402406884107905 - spring deriv : -0.8296131714475785 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -74.58342808 -4.8D-02 0.25204 0.09073 0.06647 0.17379 34.8 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 20.9 - Time prior to 1st pass: 20.9 - - - Total DFT energy = -74.610478544152 - One electron energy = -132.228171614848 - Coulomb energy = 51.272134682822 - Exchange-Corr. energy = -9.309371618099 - Nuclear repulsion energy = 15.654930005973 - - Numeric. integr. density = 9.999997987877 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.369693138089221 - 2.4285667483616102E-002 - Line search: - step= 1.00 grad=-3.9D-03 hess= 1.2D-03 energy= -74.586193 mode=downhill - new step= 1.67 predicted energy= -74.586720 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.30823963 -1.30567276 -0.23016004 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6927375861 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.5452518039 -0.8056081125 -0.8915056851 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 21.0 - Time prior to 1st pass: 21.0 - - - Total DFT energy = -74.605504519390 - One electron energy = -132.285806577894 - Coulomb energy = 51.300297146745 - Exchange-Corr. energy = -9.312732674352 - Nuclear repulsion energy = 15.692737586110 - - Numeric. integr. density = 9.999997947033 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.308240 -1.305673 -0.230160 -0.131032 0.595787 0.084718 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361163721422508 - 1.8705004091250706E-002 - spring forces : -0.1385070936340277 - 0.5867024213159582 0.1034221236489599 - spring deriv : -0.6116372142250781 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.58679952 -3.4D-03 0.01870 0.00737 0.01715 0.05046 35.6 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 21.3 - Time prior to 1st pass: 21.3 - - - Total DFT energy = -74.605701846687 - One electron energy = -132.286323566171 - Coulomb energy = 51.301459606912 - Exchange-Corr. energy = -9.312821671639 - Nuclear repulsion energy = 15.691983784213 - - Numeric. integr. density = 9.999998102565 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360672385329547 - 1.8405691707884878E-002 - Line search: - step= 1.00 grad=-5.3D-04 hess= 2.9D-05 energy= -74.587296 mode=restrict - new step= 4.00 predicted energy= -74.588443 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.24906495 -1.33016957 -0.15339221 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6775521310 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.4860771214 -0.8301049211 -0.8147378598 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 21.5 - Time prior to 1st pass: 21.5 - - - Total DFT energy = -74.607656655171 - One electron energy = -132.268889937973 - Coulomb energy = 51.295622937597 - Exchange-Corr. energy = -9.311941785785 - Nuclear repulsion energy = 15.677552130990 - - Numeric. integr. density = 9.999999087758 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.249065 -1.330170 -0.153392 -0.106355 0.597136 0.056999 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361952131322239 - 1.9190332876839789E-002 - spring forces : -0.1132940300965477 - 0.6050641432754269 6.9774657316621733E-002 - spring deriv : -0.6195213132223909 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -74.58846632 -1.7D-03 0.01278 0.00552 0.03333 0.07677 36.3 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 21.7 - Time prior to 1st pass: 21.7 - - - Total DFT energy = -74.615025025587 - One electron energy = -132.179567443728 - Coulomb energy = 51.256645977714 - Exchange-Corr. energy = -9.306824892836 - Nuclear repulsion energy = 15.614721333262 - - Numeric. integr. density = 9.999998552991 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.372771724745779 - 2.6478619612376859E-002 - Line search: - step= 1.00 grad=-1.7D-03 hess= 1.6D-03 energy= -74.588546 mode=downhill - new step= 0.53 predicted energy= -74.588900 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.20506401 -1.34682408 -0.09904467 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6518344870 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.4420761845 -0.8467594268 -0.7603903201 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 21.9 - Time prior to 1st pass: 21.9 - - - Total DFT energy = -74.610743044635 - One electron energy = -132.233340712129 - Coulomb energy = 51.280701523293 - Exchange-Corr. energy = -9.309938342789 - Nuclear repulsion energy = 15.651834486989 - - Numeric. integr. density = 9.999999216251 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.205064 -1.346824 -0.099045 -0.086610 0.587959 0.036749 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.365941503364025 - 2.1741409329538264E-002 - spring forces : -9.8995669813467302E-002 - 0.6501860011802990 4.7814305580239101E-002 - spring deriv : -0.6594150336402449 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -74.58900164 -5.4D-04 0.06223 0.02147 0.02396 0.05435 37.1 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 22.2 - Time prior to 1st pass: 22.2 - - - Total DFT energy = -74.610148831499 - One electron energy = -132.238547040250 - Coulomb energy = 51.284198240399 - Exchange-Corr. energy = -9.310249623232 - Nuclear repulsion energy = 15.654449591584 - - Numeric. integr. density = 9.999998894083 - - Total iterative time = 0.2s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364629624672248 - 2.0884941926378079E-002 - Line search: - step= 1.00 grad=-3.4D-04 hess= 7.9D-05 energy= -74.589264 mode=downhill - new step= 2.17 predicted energy= -74.589371 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.14632984 -1.35552749 -0.04910265 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6522570213 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3833420077 -0.8554628411 -0.7104483006 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 22.4 - Time prior to 1st pass: 22.4 - - - Total DFT energy = -74.610069327855 - One electron energy = -132.236973208373 - Coulomb energy = 51.284839568453 - Exchange-Corr. energy = -9.310192709248 - Nuclear repulsion energy = 15.652257021314 - - Numeric. integr. density = 9.999998411581 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.146330 -1.355527 -0.049103 -0.063275 0.593659 0.019610 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364286725986277 - 2.0663915690173271E-002 - spring forces : -6.8952266433219347E-002 - 0.6387398097796765 2.3137721577773818E-002 - spring deriv : -0.6428672598627694 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -74.58940541 -4.0D-04 0.04508 0.01519 0.02586 0.05873 37.8 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 22.7 - Time prior to 1st pass: 22.7 - - - Total DFT energy = -74.607053177544 - One electron energy = -132.270854935013 - Coulomb energy = 51.301074375636 - Exchange-Corr. energy = -9.312141213552 - Nuclear repulsion energy = 15.674868595385 - - Numeric. integr. density = 9.999998384883 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.359288949310456 - 1.7575897551689122E-002 - Line search: - step= 1.00 grad=-2.3D-04 hess= 1.6D-04 energy= -74.589477 mode=downhill - new step= 0.72 predicted energy= -74.589489 - - -------- - Step 9 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.14040000 -1.35247227 -0.05005718 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6686435142 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3774121701 -0.8524076180 -0.7114028283 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 22.8 - Time prior to 1st pass: 22.8 - - - Total DFT energy = -74.607888202098 - One electron energy = -132.261211393749 - Coulomb energy = 51.296239623792 - Exchange-Corr. energy = -9.311559946371 - Nuclear repulsion energy = 15.668643514230 - - Numeric. integr. density = 9.999998390866 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.140400 -1.352472 -0.050057 -0.061850 0.603761 0.020401 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360661279242716 - 1.8398953996813513E-002 - spring forces : -6.2593414974077791E-002 - 0.6029619506994061 2.2316593533068394E-002 - spring deriv : -0.6066127924271547 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -74.58948925 -8.4D-05 0.00192 0.00073 0.00225 0.00593 38.5 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 23.1 - Time prior to 1st pass: 23.1 - - - Total DFT energy = -74.608024699555 - One electron energy = -132.257798021153 - Coulomb energy = 51.295079588316 - Exchange-Corr. energy = -9.311350473910 - Nuclear repulsion energy = 15.666044207193 - - Numeric. integr. density = 9.999998166493 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360842253851974 - 1.8508899268940060E-002 - Line search: - step= 1.00 grad=-3.8D-05 hess= 1.2D-05 energy= -74.589516 mode=downhill - new step= 1.64 predicted energy= -74.589521 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.11524524 -1.35592666 -0.02858844 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6636867012 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3522574085 -0.8558620133 -0.6899340947 - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 - - - Total DFT energy = -74.608195633718 - One electron energy = -132.254441996622 - Coulomb energy = 51.293697732849 - Exchange-Corr. energy = -9.311138071137 - Nuclear repulsion energy = 15.663686701192 - - Numeric. integr. density = 9.999998032945 - - Total iterative time = 0.1s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.115245 -1.355927 -0.028588 -0.051189 0.602662 0.012626 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.361115674855651 - 1.8675628565307956E-002 - spring forces : -5.1746450740503512E-002 - 0.6088268220817470 1.2836543762263319E-002 - spring deriv : -0.6111567485565050 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -74.58952001 -3.1D-05 0.00616 0.00206 0.01108 0.02515 39.2 - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 23.5 - Time prior to 1st pass: 23.5 - - - Total DFT energy = -74.607927763710 - One electron energy = -132.257294835756 - Coulomb energy = 51.294966485433 - Exchange-Corr. energy = -9.311289720284 - Nuclear repulsion energy = 15.665690306897 - - Numeric. integr. density = 9.999998032348 - - Total iterative time = 0.1s - - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360673319849549 - 1.8406258707828409E-002 - Line search: - step= 1.00 grad=-2.8D-06 hess= 1.3D-06 energy= -74.589522 mode=accept - new step= 1.00 predicted energy= -74.589522 - - -------- - Step 11 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.11456160 -1.35553834 -0.02869361 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.6656903069 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.3515737654 -0.8554736936 -0.6900392578 - - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -74.607927763710 - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.114562 -1.355538 -0.028694 -0.051002 0.603897 0.012697 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360673319849549 - 1.8406258707828409E-002 - spring forces : -5.1083770206151194E-002 - 0.6044434787713628 1.2794668767354932E-002 - spring deriv : -0.6067331984954905 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -74.58952151 -1.5D-06 0.00055 0.00019 0.00026 0.00068 39.6 +@ 12 -74.58952155 -6.8D-07 0.00051 0.00017 0.00028 0.00077 5.4 ok ok ok - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 23.8 - Time prior to 1st pass: 23.8 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - Total DFT energy = -74.607900083778 - One electron energy = -132.257894424480 - Coulomb energy = 51.295584757299 - Exchange-Corr. energy = -9.311360714970 - Nuclear repulsion energy = 15.665770298373 - - Numeric. integr. density = 9.999998017585 - - Total iterative time = 0.1s + Loading old vectors from job with title : - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360627566674332 - 1.8378509204252793E-002 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 + + #quartets = 1.540D+03 #integrals = 1.423D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 8351 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 44543 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863775 + Stack Space remaining (MW): 13.11 13106984 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.6078999446 -9.03D+01 2.50D-05 2.11D-07 2.7 + d= 0,ls=0.0,diis 2 -74.6078999631 -1.85D-08 8.20D-06 6.53D-08 2.7 + + + Total DFT energy = -74.607899963089 + One electron energy = -132.258329131885 + Coulomb energy = 51.296086651450 + Exchange-Corr. energy = -9.311423087268 + Nuclear repulsion energy = 15.665765604614 + + Numeric. integr. density = 9.999998016711 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.858796D+01 + MO Center= 1.0D-04, 1.3D-04, -3.0D-04, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989431 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.104536D+00 + MO Center= 6.8D-02, 2.0D-02, -2.1D-01, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.429137 1 O s 16 0.340300 2 H s + 1 -0.235152 1 O s 5 -0.211380 1 O pz + 6 0.187588 1 O s 18 0.159268 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.757413D-01 + MO Center= -5.5D-03, -2.3D-01, -2.5D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.537459 1 O py 18 -0.285367 3 H s + 16 0.279524 2 H s 5 -0.234847 1 O pz + 6 -0.150660 1 O s + + Vector 4 Occ=2.000000D+00 E=-3.197062D-01 + MO Center= -5.1D-02, 9.0D-02, 1.8D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.536789 1 O pz 9 0.342701 1 O pz + 6 0.318247 1 O s 4 0.275836 1 O py + 8 0.173966 1 O py 2 0.159302 1 O s + 3 -0.152646 1 O px + + Vector 5 Occ=2.000000D+00 E=-2.785293D-01 + MO Center= 6.7D-03, -7.8D-03, -2.3D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634707 1 O px 7 0.458891 1 O px + 5 0.199498 1 O pz + + Vector 6 Occ=0.000000D+00 E= 1.219552D-01 + MO Center= 6.9D-02, -6.0D-01, -3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.952481 1 O s 19 -1.420207 3 H s + 17 -1.084134 2 H s 8 -0.264896 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.087811D-01 + MO Center= 1.6D-01, 1.2D-02, -4.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.624611 2 H s 19 -1.796428 3 H s + 6 -0.847433 1 O s 8 -0.717168 1 O py + 4 -0.270913 1 O py 9 0.255164 1 O pz + + Vector 8 Occ=0.000000D+00 E= 7.596118D-01 + MO Center= -7.2D-02, 2.8D-02, 2.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.306086 1 O pz 17 1.035105 2 H s + 6 -0.776472 1 O s 5 -0.693797 1 O pz + 16 0.490315 2 H s 7 -0.417645 1 O px + 4 -0.262690 1 O py 19 -0.258907 3 H s + 2 -0.228437 1 O s 3 0.202763 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.085487D-01 + MO Center= -1.7D-03, -6.1D-03, 4.2D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000361 1 O px 3 -0.898587 1 O px + 9 0.314429 1 O pz 5 -0.282439 1 O pz + + Vector 10 Occ=0.000000D+00 E= 9.324065D-01 + MO Center= -2.0D-02, 6.5D-02, 7.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.104854 1 O py 17 -1.592466 2 H s + 19 1.385920 3 H s 18 0.893654 3 H s + 9 -0.467301 1 O pz 4 -0.365912 1 O py + 16 -0.362844 2 H s 7 0.269540 1 O px + 13 0.162463 1 O dyy + + Vector 11 Occ=0.000000D+00 E= 1.094600D+00 + MO Center= 2.8D-02, -1.8D-01, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.227535 1 O s 17 -1.984559 2 H s + 19 1.068099 3 H s 8 0.983877 1 O py + 18 -0.778601 3 H s 4 -0.646489 1 O py + 9 -0.587126 1 O pz 16 -0.510159 2 H s + 13 -0.450324 1 O dyy 7 0.241878 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.242722D+00 + MO Center= 2.1D-02, -3.4D-01, -1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.639515 1 O s 2 -1.549814 1 O s + 17 -1.352397 2 H s 19 -1.296702 3 H s + 15 -0.518707 1 O dzz 4 0.447011 1 O py + 16 -0.410439 2 H s 9 -0.403079 1 O pz + 10 -0.388059 1 O dxx 8 -0.345557 1 O py + + Vector 13 Occ=0.000000D+00 E= 1.529741D+00 + MO Center= 6.8D-02, 1.7D-01, -1.8D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.421638 1 O s 17 -1.600098 2 H s + 14 -1.294156 1 O dyz 2 -0.991992 1 O s + 9 -0.476655 1 O pz 11 0.435491 1 O dxy + 8 0.430111 1 O py 10 -0.337511 1 O dxx + 12 -0.332050 1 O dxz 4 -0.273173 1 O py + + Vector 14 Occ=0.000000D+00 E= 1.594015D+00 + MO Center= 8.9D-04, 4.9D-03, -1.9D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.496269 1 O dxy 12 -0.510349 1 O dxz + 14 0.510144 1 O dyz 10 0.275788 1 O dxx + 15 -0.187657 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 1.676823D+00 + MO Center= -5.2D-03, 8.5D-03, 1.8D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.865320 1 O dxz 14 -0.668654 1 O dyz + 15 -0.661510 1 O dzz 10 0.644758 1 O dxx + 17 0.203190 2 H s 6 -0.201931 1 O s + 2 0.183232 1 O s + + + center of mass + -------------- + x = 0.01038015 y = -0.04794197 z = -0.04191323 + + moments of inertia (a.u.) + ------------------ + 2.482905552308 -0.198850417724 0.145586187123 + -0.198850417724 0.474255873482 0.249605005695 + 0.145586187123 0.249605005695 2.123345539844 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.116921 -0.034290 -0.034290 0.185501 + 1 0 1 0 -0.381477 0.237640 0.237640 -0.856758 + 1 0 0 1 -0.442713 0.153153 0.153153 -0.749020 + + 2 2 0 0 -4.629418 -2.344123 -2.344123 0.058828 + 2 1 1 0 0.166231 -0.011091 -0.011091 0.188413 + 2 1 0 1 -0.171484 -0.009627 -0.009627 -0.152231 + 2 0 2 0 -3.256802 -2.673917 -2.673917 2.091031 + 2 0 1 1 -0.262590 -0.025416 -0.025416 -0.211758 + 2 0 0 2 -4.196109 -2.320587 -2.320587 0.445065 + + + Parallel integral file used 3 records with 0 large values + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062737367944 1.837839219633230E-002 Line search: - step= 1.00 grad=-1.5D-07 hess= 8.1D-08 energy= -74.589522 mode=accept + step= 1.00 grad=-4.6D-08 hess= 2.7D-08 energy= -74.589522 mode=accept new step= 1.00 predicted energy= -74.589522 -------- - Step 12 + Step 13 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.11330994 -1.35561710 -0.02775807 - + 3 H 1.0000 -0.05151140 -1.35682228 -0.08767401 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 15.6657702984 + Effective nuclear repulsion energy (a.u.) 15.6657656046 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3503221140 -0.8555524497 -0.6891037250 - - + 0.1855007709 -0.8567576279 -0.7490196592 + + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -74.607900083778 + Total DFT energy = -74.607899963089 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell @@ -12903,20 +7564,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 - 3 H 0.113310 -1.355617 -0.027758 -0.050485 0.604029 0.012363 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360627566674332 - 1.8378509204252793E-002 - spring forces : -5.0489247428656840E-002 - 0.6040430762324600 1.2368590654161453E-002 - spring deriv : -0.6062756667433189 + 3 H -0.051511 -1.356822 -0.087674 0.022953 0.604570 0.039065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062737367944 1.837839219633230E-002 + spring forces : 2.295265333342123E-002 0.604578247150199 + 3.906613244735241E-002 + spring deriv : -0.606273736794400 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952157 -7.0D-08 0.00001 0.00001 0.00052 0.00125 40.0 +@ 13 -74.58952157 -1.8D-08 0.00001 0.00000 0.00021 0.00059 5.6 ok ok ok ok @@ -12927,37 +7594,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -74.58952157 -7.0D-08 0.00001 0.00001 0.00052 0.00125 40.0 +@ 13 -74.58952157 -1.8D-08 0.00001 0.00000 0.00021 0.00059 5.6 ok ok ok ok - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.11330994 -1.35561710 -0.02775807 - + 3 H 1.0000 -0.05151140 -1.35682228 -0.08767401 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 15.6657702984 + Effective nuclear repulsion energy (a.u.) 15.6657656046 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3503221140 -0.8555524497 -0.6891037250 - + 0.1855007709 -0.8567576279 -0.7490196592 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -12984,13 +7651,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 5.4s wall: 8.9s - - + Task times cpu: 2.8s wall: 4.6s + + NWChem Input Module ------------------- + + + no fixed atoms found + no springs found + fixed atoms : 1 + spring bond (i,j,k,r0) 1 3 5.000 1.300 + spring bond (i,j,k,r0) 1 2 5.000 1.700 NWChem Constraints Module ------------------------- General Information @@ -13000,12 +7674,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 spring bond (i,j,k,r0) 1 3 5.000 1.300 spring bond (i,j,k,r0) 1 2 5.000 1.700 - - + no springs found + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -13029,49 +7704,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Energy Minimization ------------------- - + Using old Hessian from previous optimization -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 2 H 1.0000 0.23701217 0.50006465 -0.66134565 - 3 H 1.0000 0.11330994 -1.35561710 -0.02775807 - + 3 H 1.0000 -0.05151140 -1.35682228 -0.08767401 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 15.6657702984 + Effective nuclear repulsion energy (a.u.) 15.6657656046 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3503221140 -0.8555524497 -0.6891037250 - - + 0.1855007709 -0.8567576279 -0.7490196592 + + NWChem DFT Module ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + Total DFT energy = -74.607899966004 + One electron energy = -132.258173319682 + Coulomb energy = 51.295908757284 + Exchange-Corr. energy = -9.311401008220 + Nuclear repulsion energy = 15.665765604614 - The DFT is already converged + Numeric. integr. density = 9.999998016358 + + Total iterative time = 0.0s - Total DFT energy = -74.607900083778 @@ -13080,119 +7766,115 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.237012 0.500065 -0.661346 -1.276366 -2.692961 3.561504 - 3 H 0.113310 -1.355617 -0.027758 -0.050485 0.604029 0.012363 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360627566674332 - 1.8378509204252793E-002 - spring forces : -5.0489247428656840E-002 - 0.6040430762324600 1.2368590654161453E-002 - spring deriv : -0.6062756667433189 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 0.8623325876259426 - 3.508433468767246 - spring forces : 2.302329449147300 - 4.857613725795336 -6.424292752817136 - spring deriv : 8.376674123740575 + 2 H 0.237012 0.500065 -0.661346 -1.276365 -2.692951 3.561500 + 3 H -0.051511 -1.356822 -0.087674 0.022953 0.604564 0.039063 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062737367944 1.837839219633230E-002 + spring forces : 2.295265333342123E-002 0.604578247150199 + 3.906613244735241E-002 + spring deriv : -0.606273736794400 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 0.862332587625943 3.50843346876725 + spring forces : 2.30232944914730 4.85761372579534 + -6.42429275281714 + spring deriv : 8.37667412374057 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -71.08108811 0.0D+00 9.98580 4.34018 0.00000 0.00000 40.2 - ok ok - - Restricting large step in mode 5 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 - Restricting large step in mode 6 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 - Restricting large step in mode 7 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 +@ 0 -71.08108811 0.0D+00 9.98579 4.34018 0.00000 0.00000 5.7 + + Restricting large step in mode 6 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 + Restricting large step in mode 7 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 + Restricting large step in mode 8 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 24.1 - Time prior to 1st pass: 24.1 + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Total DFT energy = -75.622694665378 - One electron energy = -127.955544737161 - Coulomb energy = 49.207744150427 - Exchange-Corr. energy = -9.050931289836 - Nuclear repulsion energy = 12.176037211192 + Total DFT energy = -75.622364528982 + One electron energy = -127.952876458465 + Coulomb energy = 49.207497887653 + Exchange-Corr. energy = -9.050705615748 + Nuclear repulsion energy = 12.173719657577 - Numeric. integr. density = 10.000000038899 + Numeric. integr. density = 9.999999918077 - Total iterative time = 0.2s + Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360626132064580 - 1.8377639445559479E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.361128566183832 - 0.5741692432831285 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062620210114 1.837768190603955E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.36112856618383 0.574169243283128 Line search: - step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.030148 mode=downhill - new step= 1.33 predicted energy= -75.286371 + step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.029818 mode=downhill + new step= 1.33 predicted energy= -75.285791 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.63533278 0.89838526 -1.05966626 - 3 H 1.0000 0.11318509 -1.35562759 -0.02766175 - + 2 H 1.0000 0.63527813 0.89833061 -1.05961161 + 3 H 1.0000 -0.05152669 -1.35682270 -0.08763440 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 11.5112597487 + Effective nuclear repulsion energy (a.u.) 11.5090219331 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7485178686 -0.4572423271 -1.0873280097 - - + 0.5837514411 -0.4584920901 -1.1472460041 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 24.3 - Time prior to 1st pass: 24.3 + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Total DFT energy = -75.695160859027 - One electron energy = -126.924714045068 - Coulomb energy = 48.709247227919 - Exchange-Corr. energy = -8.990953790543 - Nuclear repulsion energy = 11.511259748665 + Total DFT energy = -75.694618435205 + One electron energy = -126.922798246426 + Coulomb energy = 48.709922572194 + Exchange-Corr. energy = -8.990764694050 + Nuclear repulsion energy = 11.509021933077 - Numeric. integr. density = 9.999999143502 + Numeric. integr. density = 9.999999371402 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -13202,109 +7884,105 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.635333 0.898385 -1.059666 -0.119859 -0.152106 0.198064 - 3 H 0.113185 -1.355628 -0.027662 -0.060759 0.630159 0.025219 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360625664157635 - 1.8377355772771768E-002 - spring forces : -5.0432100396919449E-002 - 0.6040296397647990 1.2325298803581864E-002 - spring deriv : -0.6062566415763504 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.527624434595893 - 0.1485666777419275 - spring forces : 0.7169029582980821 - 1.013728663255776 -1.195716479988323 - spring deriv : 1.723755654041068 + 2 H 0.635278 0.898331 -1.059612 -0.118252 -0.150464 0.199502 + 3 H -0.051527 -1.356823 -0.087634 0.016093 0.630316 0.055294 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062581851018 1.837744935014750E-002 + spring forces : 2.295890213121975E-002 0.604563616677231 + 3.904752496669976E-002 + spring deriv : -0.606258185101818 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.52753164784039 0.148726662483259 + spring forces : 0.717270714881293 1.01427423570026 + -1.19637107371982 + spring deriv : 1.72468352159612 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.52821683 -4.4D+00 1.39378 0.66691 0.22997 0.39832 41.0 +@ 1 -75.52751432 -4.4D+00 1.39587 0.66701 0.22994 0.39827 6.2 - Restricting large step in mode 1 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 - Restricting large step in mode 2 eval= 8.5D-01 step= 4.9D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.98 - + Restricting large step in mode 1 eval= 6.4D-02 step=-3.1D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 8.5D-01 step= 4.9D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.97 + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 24.6 - Time prior to 1st pass: 24.6 + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Total DFT energy = -75.748300531952 - One electron energy = -125.726541503473 - Coulomb energy = 48.109990526051 - Exchange-Corr. energy = -8.922720992574 - Nuclear repulsion energy = 10.790971438043 + Total DFT energy = -75.747768633350 + One electron energy = -125.730140841598 + Coulomb energy = 48.116189517623 + Exchange-Corr. energy = -8.923015874627 + Nuclear repulsion energy = 10.789198565252 - Numeric. integr. density = 10.000000067302 + Numeric. integr. density = 10.000000398446 - Total iterative time = 0.2s + Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.394762036573913 - 4.4899217878177938E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.716173955814890 - 1.3079842335101252E-003 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.39391704169560 4.410205360426086E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71575828862651 1.241618302181827E-003 Line search: - step= 0.98 grad=-3.5D-01 hess= 1.8D-01 energy= -75.702093 mode=accept - new step= 0.98 predicted energy= -75.702093 + step= 0.97 grad=-3.5D-01 hess= 1.7D-01 energy= -75.702425 mode=accept + new step= 0.97 predicted energy= -75.702425 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93533278 0.98659641 -1.04739350 - 3 H 1.0000 0.34397886 -1.33590588 -0.20590082 - + 2 H 1.0000 0.93527813 0.98499335 -1.04826973 + 3 H 1.0000 0.07490742 -1.34710555 -0.35028594 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.7909714380 + Effective nuclear repulsion energy (a.u.) 10.7891985653 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2793116471 -0.3493094713 -1.2532943252 - - + 1.0101855462 -0.3621121947 -1.3985556686 + + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -75.748300531952 + Total DFT energy = -75.747768633350 @@ -13313,117 +7991,113 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.935333 0.986596 -1.047394 -0.038720 -0.043162 0.043604 - 3 H 0.343979 -1.335906 -0.205901 -0.135158 0.531207 0.080239 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.394762036573913 - 4.4899217878177938E-002 - spring forces : -0.2337039357249341 - 0.9076326923318971 0.1398918289271611 - spring deriv : -0.9476203657391280 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.716173955814890 - 1.3079842335101252E-003 - spring forces : -8.8149753397162536E-002 - -9.2981056685371169E-002 9.8710833974259005E-002 - spring deriv : -0.1617395581489034 + 2 H 0.935278 0.984993 -1.048270 -0.039364 -0.038656 0.044642 + 3 H 0.074907 -1.347106 -0.350286 -0.031714 0.535341 0.141768 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.39391704169560 4.410205360426086E-002 + spring forces : -5.046988457921258E-002 0.907630541507545 + 0.236009878942598 + spring deriv : -0.939170416955952 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71575828862651 1.241618302181827E-003 + spring forces : -8.590011056360260E-002 -9.046617849378578E-002 + 9.627776273640695E-002 + spring deriv : -0.157582886265091 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.70209333 -1.7D-01 0.37643 0.13455 0.14273 0.30000 41.5 +@ 2 -75.70242496 -1.7D-01 0.37229 0.13138 0.14248 0.30000 6.4 - Restricting large step in mode 1 eval= 5.6D-02 step=-1.4D+00 new=-3.0D-01 - + Restricting large step in mode 1 eval= 7.2D-02 step= 1.0D+00 new= 3.0D-01 + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 25.0 - Time prior to 1st pass: 25.0 + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Total DFT energy = -75.708948539903 - One electron energy = -126.071784762389 - Coulomb energy = 48.297591048332 - Exchange-Corr. energy = -8.943385311185 - Nuclear repulsion energy = 11.008630485338 + Total DFT energy = -75.708685703062 + One electron energy = -126.067940037159 + Coulomb energy = 48.298984753850 + Exchange-Corr. energy = -8.943046989127 + Nuclear repulsion energy = 11.003316569374 - Numeric. integr. density = 9.999999277127 + Numeric. integr. density = 9.999999462932 - Total iterative time = 0.2s + Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.335403627279611 - 6.2670841227679217E-003 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.722828548978139 - 2.6057132422364600E-003 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.33651049086511 6.665079716057678E-003 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.72155028498377 2.322073914407817E-003 Line search: - step= 1.00 grad=-3.6D-02 hess= 3.8D-02 energy= -75.700076 mode=bracket - new step= 0.47 predicted energy= -75.710592 + step= 1.00 grad=-3.3D-02 hess= 3.6D-02 energy= -75.699699 mode=bracket + new step= 0.46 predicted energy= -75.710133 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.93686556 0.98887318 -1.04904155 - 3 H 1.0000 0.22169269 -1.33398192 -0.13044151 - + 2 H 1.0000 0.93724659 0.98546009 -1.05045498 + 3 H 1.0000 0.03810525 -1.34171857 -0.21287452 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.9264758193 + Effective nuclear repulsion energy (a.u.) 10.9219134359 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1585582534 -0.3451087404 -1.1794830558 - - + 0.9753518382 -0.3562584816 -1.2633295001 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 25.2 - Time prior to 1st pass: 25.2 + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Total DFT energy = -75.726429090898 - One electron energy = -125.941017661321 - Coulomb energy = 48.223742006409 - Exchange-Corr. energy = -8.935629255307 - Nuclear repulsion energy = 10.926475819322 + Total DFT energy = -75.726124799299 + One electron energy = -125.939012368359 + Coulomb energy = 48.226462156109 + Exchange-Corr. energy = -8.935488022973 + Nuclear repulsion energy = 10.921913435924 - Numeric. integr. density = 9.999999985040 + Numeric. integr. density = 10.000000027896 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -13433,114 +8107,110 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.936866 0.988873 -1.049042 -0.038361 -0.032753 0.042373 - 3 H 0.221693 -1.333982 -0.130442 -0.110801 0.634015 0.067651 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.358554528782928 - 1.7143164204953650E-002 - spring forces : -9.5550902576215430E-002 - 0.5749543448355574 5.6221085641052562E-002 - spring deriv : -0.5855452878292788 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.719324116887429 - 1.8671074673951727E-003 - spring forces : -0.1052977703826545 - -0.1111430984928877 0.1179056426035051 - spring deriv : -0.1932411688742941 + 2 H 0.937247 0.985460 -1.050455 -0.038184 -0.029582 0.044097 + 3 H 0.038105 -1.341719 -0.212875 -0.025410 0.634783 0.109942 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.35903506383623 1.742569381074126E-002 + spring forces : -1.655252100394152E-002 0.582828536191887 + 9.247046914372854E-002 + spring deriv : -0.590350638362342 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71843487794153 1.699223623594725E-003 + spring forces : -0.100545134101848 -0.105717340582058 + 0.112689806018970 + spring deriv : -0.184348779415255 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.70741882 -5.3D-03 0.07839 0.04735 0.04791 0.12229 42.4 +@ 3 -75.70699988 -4.6D-03 0.07614 0.04406 0.04746 0.13741 6.8 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 25.5 - Time prior to 1st pass: 25.5 + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Total DFT energy = -75.726441742724 - One electron energy = -126.027668013773 - Coulomb energy = 48.263295891167 - Exchange-Corr. energy = -8.940389846341 - Nuclear repulsion energy = 10.978320226224 + Total DFT energy = -75.726778781310 + One electron energy = -126.016640556008 + Coulomb energy = 48.260546444534 + Exchange-Corr. energy = -8.939759843791 + Nuclear repulsion energy = 10.969075173955 - Numeric. integr. density = 9.999999927427 + Numeric. integr. density = 10.000000108847 Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.360540085916826 - 1.8325510014083585E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.699305640490472 - 2.4106756423575707E-006 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36137968641728 1.883732952342112E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.69991689120598 3.453535821329253E-008 Line search: - step= 1.00 grad=-3.0D-03 hess= 2.3D-03 energy= -75.708114 mode=downhill - new step= 0.65 predicted energy= -75.708387 + step= 1.00 grad=-2.9D-03 hess= 2.0D-03 energy= -75.707941 mode=downhill + new step= 0.74 predicted energy= -75.708081 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91291376 0.98122081 -1.05584455 - 3 H 1.0000 0.23910577 -1.33045099 -0.14701073 - + 2 H 1.0000 0.91277641 0.97532880 -1.05912702 + 3 H 1.0000 0.06135011 -1.33829293 -0.23760853 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.9609079800 + Effective nuclear repulsion energy (a.u.) 10.9573222845 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1520195257 -0.3492301751 -1.2028552807 - - + 0.9741265219 -0.3629641251 -1.2967355497 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 25.6 - Time prior to 1st pass: 25.6 + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 - Total DFT energy = -75.726410612234 - One electron energy = -125.998619725024 - Coulomb energy = 48.250102715840 - Exchange-Corr. energy = -8.938801583093 - Nuclear repulsion energy = 10.960907980042 + Total DFT energy = -75.726554507276 + One electron energy = -125.997326930543 + Coulomb energy = 48.252157419616 + Exchange-Corr. energy = -8.938707280861 + Nuclear repulsion energy = 10.957322284512 - Numeric. integr. density = 9.999999959308 + Numeric. integr. density = 10.000000110271 Total iterative time = 0.1s @@ -13552,114 +8222,110 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.912914 0.981221 -1.055845 -0.043027 -0.040510 0.049295 - 3 H 0.239106 -1.330451 -0.147011 -0.116983 0.629016 0.073713 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.359736575944007 - 1.7842292527570414E-002 - spring forces : -0.1050450505970973 - 0.5844998800829100 6.4585432409525065E-002 - spring deriv : -0.5973657594400672 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.706169258910095 - 1.9029877749894707E-004 - spring forces : -3.3009628543810378E-002 - -3.5479511886085974E-002 3.8177797339601513E-002 - spring deriv : -6.1692589100952322E-002 + 2 H 0.912776 0.975329 -1.059127 -0.043267 -0.038271 0.051149 + 3 H 0.061350 -1.338293 -0.237609 -0.034255 0.628751 0.118623 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36060634089443 1.836564278305684E-002 + spring forces : -2.732756341651850E-002 0.596124206434077 + 0.105839455980248 + spring deriv : -0.606063408944260 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70475133204259 1.128757808947775E-004 + spring forces : -2.544009638044751E-002 -2.718350128184865E-002 + 2.951905100284941E-002 + spring deriv : -4.751332042591372E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.70837802 -9.6D-04 0.04452 0.01652 0.01187 0.02395 43.1 +@ 4 -75.70807599 -1.1D-03 0.03263 0.01558 0.01468 0.02473 7.2 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 25.9 - Time prior to 1st pass: 25.9 + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Total DFT energy = -75.729020666250 - One electron energy = -125.971665083287 - Coulomb energy = 48.235410883216 - Exchange-Corr. energy = -8.937196402129 - Nuclear repulsion energy = 10.944429935949 + Total DFT energy = -75.729389955827 + One electron energy = -125.969459381823 + Coulomb energy = 48.235835760480 + Exchange-Corr. energy = -8.937060829117 + Nuclear repulsion energy = 10.941294494633 - Numeric. integr. density = 9.999999910204 + Numeric. integr. density = 10.000000062816 Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363575325382943 - 2.0209109987735646E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.706742002645026 - 2.2727299832765808E-004 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36446569701807 2.077913046012880E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70570610559120 1.627982050893785E-004 Line search: - step= 1.00 grad=-3.1D-04 hess= 1.1D-04 energy= -75.708584 mode=downhill - new step= 1.45 predicted energy= -75.708607 + step= 1.00 grad=-5.2D-04 hess= 1.4D-04 energy= -75.708448 mode=downhill + new step= 1.78 predicted energy= -75.708537 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.91721787 0.97650988 -1.05783211 - 3 H 1.0000 0.26346251 -1.32955207 -0.16506344 - + 2 H 1.0000 0.92024280 0.96472659 -1.06514456 + 3 H 1.0000 0.10337810 -1.33362361 -0.28750104 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.9365395848 + Effective nuclear repulsion energy (a.u.) 10.9258272331 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1806803835 -0.3530421881 -1.2228955497 - - + 1.0236209059 -0.3688970227 -1.3526456044 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 26.1 - Time prior to 1st pass: 26.1 + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Total DFT energy = -75.730242393426 - One electron energy = -125.958516540068 - Coulomb energy = 48.228124072787 - Exchange-Corr. energy = -8.936389510897 - Nuclear repulsion energy = 10.936539584752 + Total DFT energy = -75.731920128146 + One electron energy = -125.943070065366 + Coulomb energy = 48.220809521378 + Exchange-Corr. energy = -8.935486817226 + Nuclear repulsion energy = 10.925827233068 - Numeric. integr. density = 9.999999886586 + Numeric. integr. density = 9.999999957963 Total iterative time = 0.1s @@ -13671,114 +8337,110 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.917218 0.976510 -1.057832 -0.042557 -0.042129 0.048807 - 3 H 0.263463 -1.329552 -0.165063 -0.123412 0.611720 0.078274 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.365418303384341 - 2.1397772088428524E-002 - spring forces : -0.1262270373451117 - 0.6369992292814649 7.9083239099482575E-002 - spring deriv : -0.6541830338434118 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707005840725894 - 2.4540902138298629E-004 - spring forces : -3.7644172893602904E-002 - -4.0077617415122460E-002 4.3415219188014366E-002 - spring deriv : -7.0058407258941635E-002 + 2 H 0.920243 0.964727 -1.065145 -0.042666 -0.041774 0.049728 + 3 H 0.103378 -1.333624 -0.287501 -0.048936 0.604984 0.133031 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36817243439820 2.323740405888652E-002 + spring forces : -5.151058991547803E-002 0.664509572484976 + 0.143254208943835 + spring deriv : -0.681724343982031 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70648092253365 2.100117844358590E-004 + spring forces : -3.494924696553168E-002 -3.663866489509754E-002 + 4.045236779181413E-002 + spring deriv : -6.480922533649958E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.70859921 -2.2D-04 0.02528 0.00885 0.01035 0.02436 43.9 +@ 5 -75.70847271 -4.0D-04 0.05953 0.02062 0.02232 0.04989 7.6 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 26.4 - Time prior to 1st pass: 26.4 + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 - Total DFT energy = -75.729781429474 - One electron energy = -125.962779367237 - Coulomb energy = 48.229543261012 - Exchange-Corr. energy = -8.936655158170 - Nuclear repulsion energy = 10.940109834921 + Total DFT energy = -75.730057462668 + One electron energy = -125.958699282435 + Coulomb energy = 48.228639125781 + Exchange-Corr. energy = -8.936446102567 + Nuclear repulsion energy = 10.936448796553 - Numeric. integr. density = 9.999999791548 + Numeric. integr. density = 9.999999888557 Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.364580757325547 - 2.0853371083705975E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707453785480309 - 2.7779458993235572E-004 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36507560205109 2.117416991156050E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70749352946057 2.807649188824706E-004 Line search: - step= 1.00 grad=-6.3D-05 hess= 1.2D-05 energy= -75.708650 mode=downhill - new step= 2.57 predicted energy= -75.708681 + step= 1.00 grad=-2.0D-04 hess= 6.7D-05 energy= -75.708603 mode=downhill + new step= 1.47 predicted energy= -75.708617 -------- Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92155935 0.97083919 -1.06114576 - 3 H 1.0000 0.27736183 -1.32202059 -0.18500902 - + 2 H 1.0000 0.92355920 0.96228291 -1.06686403 + 3 H 1.0000 0.10494995 -1.33060368 -0.27928093 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.9450724989 + Effective nuclear repulsion energy (a.u.) 10.9413770837 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1989211854 -0.3511813973 -1.2461547760 - - + 1.0285091450 -0.3683207682 -1.3461449617 + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 26.5 - Time prior to 1st pass: 26.5 + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 - Total DFT energy = -75.729123689218 - One electron energy = -125.967729185211 - Coulomb energy = 48.230438113049 - Exchange-Corr. energy = -8.936905115973 - Nuclear repulsion energy = 10.945072498916 + Total DFT energy = -75.729185986554 + One electron energy = -125.965773419914 + Coulomb energy = 48.232078247865 + Exchange-Corr. energy = -8.936867898210 + Nuclear repulsion energy = 10.941377083704 - Numeric. integr. density = 9.999999663256 + Numeric. integr. density = 9.999999856792 Total iterative time = 0.1s @@ -13790,106 +8452,113 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.921559 0.970839 -1.061146 -0.041816 -0.043436 0.048099 - 3 H 0.277362 -1.322021 -0.185009 -0.129602 0.615684 0.086620 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363413494724378 - 2.0106356565793772E-002 - spring forces : -0.1290032939573752 - 0.6148827620811349 8.6049232184237406E-002 - spring deriv : -0.6341349472437829 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.708165884769899 - 3.3340837037631424E-004 - spring forces : -4.4055132708066130E-002 - -4.6410954741897395E-002 5.0728058996442171E-002 - spring deriv : -8.1658847698986570E-002 + 2 H 0.923559 0.962283 -1.066864 -0.042078 -0.040817 0.048939 + 3 H 0.104950 -1.330604 -0.279281 -0.050825 0.617749 0.132327 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36364162015602 2.025127908041392E-002 + spring forces : -4.898049840956901E-002 0.620997279896792 + 0.130341362370562 + spring deriv : -0.636416201560173 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70796629236919 3.173090705569590E-004 + spring forces : -4.307662645027260E-002 -4.488277675410296E-002 + 4.976064725909631E-002 + spring deriv : -7.966292369188555E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -75.70868392 -8.5D-05 0.00298 0.00157 0.00888 0.01995 44.6 +@ 6 -75.70861740 -1.4D-04 0.00407 0.00200 0.00332 0.00822 7.9 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 26.8 - Time prior to 1st pass: 26.8 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Total DFT energy = -75.729249406069 - One electron energy = -125.968536204874 - Coulomb energy = 48.230388083357 - Exchange-Corr. energy = -8.936943806090 - Nuclear repulsion energy = 10.945842521538 + Total DFT energy = -75.729301529674 + One electron energy = -125.966142627328 + Coulomb energy = 48.230577045120 + Exchange-Corr. energy = -8.936863546974 + Nuclear repulsion energy = 10.943127599509 - Numeric. integr. density = 9.999999636317 + Numeric. integr. density = 9.999999711340 Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363653641601023 - 2.0258930445357530E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707791146016790 - 3.0350978127472090E-004 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36371575201891 2.029848527667404E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70809007574487 3.272466277889098E-004 Line search: - step= 1.00 grad=-6.6D-06 hess= 3.6D-06 energy= -75.708687 mode=accept - new step= 1.00 predicted energy= -75.708687 + step= 1.00 grad=-8.4D-05 hess= 2.6D-05 energy= -75.708676 mode=downhill + new step= 1.62 predicted energy= -75.708686 -------- Step 7 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92132483 0.96948880 -1.06198052 - 3 H 1.0000 0.28170147 -1.32066404 -0.18984738 - + 2 H 1.0000 0.92641856 0.95347124 -1.07262328 + 3 H 1.0000 0.13159268 -1.32425783 -0.29883789 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.9458425215 + Effective nuclear repulsion energy (a.u.) 10.9435040131 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2030263069 -0.3511752431 -1.2518278988 - - + 1.0580112414 -0.3707865853 -1.3714611615 + + NWChem DFT Module ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + Total DFT energy = -75.729448879799 + One electron energy = -125.964447426229 + Coulomb energy = 48.228171954137 + Exchange-Corr. energy = -8.936677420786 + Nuclear repulsion energy = 10.943504013079 - The DFT is already converged + Numeric. integr. density = 9.999999641582 + + Total iterative time = 0.1s - Total DFT energy = -75.729249406069 @@ -13898,106 +8567,102 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.921325 0.969489 -1.061981 -0.041888 -0.044104 0.048285 - 3 H 0.281701 -1.320664 -0.189847 -0.131078 0.614596 0.088331 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363653641601023 - 2.0258930445357530E-002 - spring forces : -0.1314947145205727 - 0.6164694091665517 8.8618375758904369E-002 - spring deriv : -0.6365364160102316 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707791146016790 - 3.0350978127472090E-004 - spring forces : -4.2031933020848906E-002 - -4.4229230227915327E-002 4.8448812425810298E-002 - spring deriv : -7.7911460167900959E-002 + 2 H 0.926419 0.953471 -1.072623 -0.041949 -0.043153 0.048571 + 3 H 0.131593 -1.324258 -0.298838 -0.061170 0.615418 0.138898 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36392063919863 2.042924057781001E-002 + spring forces : -6.167139168255650E-002 0.620618270427434 + 0.140051467024793 + spring deriv : -0.639206391986344 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70818015699726 3.345748424987401E-004 + spring forces : -4.436446134645426E-002 -4.565996404722517E-002 + 5.136593328870676E-002 + spring deriv : -8.180156997255494E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -75.70868697 -3.0D-06 0.00187 0.00065 0.00228 0.00484 45.0 +@ 7 -75.70868506 -6.8D-05 0.00520 0.00232 0.01179 0.02664 8.3 - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - Time after variat. SCF: 27.1 - Time prior to 1st pass: 27.1 + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Total DFT energy = -75.729142052872 - One electron energy = -125.970646640268 - Coulomb energy = 48.232002191731 - Exchange-Corr. energy = -8.937136223075 - Nuclear repulsion energy = 10.946638618739 + Total DFT energy = -75.729146980908 + One electron energy = -125.969505256763 + Coulomb energy = 48.230831892691 + Exchange-Corr. energy = -8.936991178797 + Nuclear repulsion energy = 10.946517561960 - Numeric. integr. density = 9.999999634720 + Numeric. integr. density = 9.999999637017 Total iterative time = 0.1s - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363489360297114 - 2.0154494354683528E-002 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707751629045754 - 3.0043876431490210E-004 + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36349567304985 2.015850248026691E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70776376757712 3.013804349578924E-004 Line search: - step= 1.00 grad=-3.4D-07 hess= 1.9D-07 energy= -75.708687 mode=accept + step= 1.00 grad=-4.1D-06 hess= 2.1D-06 energy= -75.708687 mode=accept new step= 1.00 predicted energy= -75.708687 -------- Step 8 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92122213 0.96949994 -1.06199590 - 3 H 1.0000 0.28128808 -1.32061362 -0.18963099 - + 2 H 1.0000 0.92560885 0.95323586 -1.07286847 + 3 H 1.0000 0.13142236 -1.32403040 -0.29798004 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.9466386187 + Effective nuclear repulsion energy (a.u.) 10.9465175620 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2025102086 -0.3511136858 -1.2516268841 - - + 1.0570312088 -0.3707945464 -1.3708485137 + + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -75.729142052872 + Total DFT energy = -75.729146980908 @@ -14006,29 +8671,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 H 0.921222 0.969500 -1.061996 -0.041906 -0.044094 0.048309 - 3 H 0.281288 -1.320614 -0.189631 -0.131017 0.615076 0.088328 - - adding spring # 1 - spring parameters (i,j,k,r0): 1 - 3 5.000000000000000 1.300000000000000 - spring length and energy : 1.363489360297114 - 2.0154494354683528E-002 - spring forces : -0.1309786539249787 - 0.6149289944639410 8.8299553097609979E-002 - spring deriv : -0.6348936029711361 - adding spring # 2 - spring parameters (i,j,k,r0): 1 - 2 5.000000000000000 1.700000000000000 - spring length and energy : 1.707751629045754 - 3.0043876431490210E-004 - spring forces : -4.1815051479150690E-002 - -4.4006421929276895E-002 4.8204891713149574E-002 - spring deriv : -7.7516290457542159E-002 + 2 H 0.925609 0.953236 -1.072868 -0.042100 -0.043306 0.048803 + 3 H 0.131422 -1.324030 -0.297980 -0.061241 0.616618 0.138819 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36349567304985 2.015850248026691E-002 + spring forces : -6.120115749987219E-002 0.616578425533283 + 0.138764235640573 + spring deriv : -0.634956730498495 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70776376757712 3.013804349578924E-004 + spring forces : -4.207966048180727E-002 -4.333562856825267E-002 + 4.877431874960551E-002 + spring deriv : -7.763767577122493E-002 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868712 -1.5D-07 0.00015 0.00008 0.00016 0.00041 45.4 +@ 8 -75.70868710 -2.0D-06 0.00005 0.00003 0.00042 0.00086 8.5 ok ok ok ok @@ -14039,44 +8702,2919 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -75.70868712 -1.5D-07 0.00015 0.00008 0.00016 0.00041 45.4 +@ 8 -75.70868710 -2.0D-06 0.00005 0.00003 0.00042 0.00086 8.5 ok ok ok ok - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.00000000 - 2 H 1.0000 0.92122213 0.96949994 -1.06199590 - 3 H 1.0000 0.28128808 -1.32061362 -0.18963099 - + 2 H 1.0000 0.92560885 0.95323586 -1.07286847 + 3 H 1.0000 0.13142236 -1.32403040 -0.29798004 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 10.9466386187 + Effective nuclear repulsion energy (a.u.) 10.9465175620 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2025102086 -0.3511136858 -1.2516268841 - + 1.0570312088 -0.3707945464 -1.3708485137 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ - 2 H | 1 O | 1.70775 | 1.70775 - 3 H | 1 O | 1.36349 | 1.36349 + 2 H | 1 O | 1.70776 | 1.70776 + 3 H | 1 O | 1.36350 | 1.36350 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 110.64 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 1.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + no fixed atoms found + no springs found + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 18.1881428103 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3221940800 -0.4176261600 -0.9702863300 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.00000000 + H 0.12542145 0.26462284 -0.34996907 + H 0.04507633 -0.48562110 -0.16348438 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 0.86233 | 0.86233 + 3 H | 1 O | 0.97204 | 0.97204 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 106.24 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + fixed atoms : 1 2 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + NWChem Constraints Module + ------------------------- + General Information + ------------------- + fixed atoms : 1 2 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + no springs found + + + NWChem Geometry Optimization + ---------------------------- + + + 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 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 18.1881428103 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3221940800 -0.4176261600 -0.9702863300 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 + + + Total DFT energy = -74.004244571350 + One electron energy = -135.564571662816 + Coulomb energy = 52.878356869114 + Exchange-Corr. energy = -9.506172587962 + Nuclear repulsion energy = 18.188142810314 + + Numeric. integr. density = 9.999999722521 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.085182 -0.917691 -0.308941 -0.238389 2.867067 0.883998 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 0.972037408903879 0.537797305792408 + spring forces : 0.287401283759431 -3.09626206888566 + -1.04235685766510 + spring deriv : 3.27962591096121 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -73.46644727 0.0D+00 5.96333 2.09626 0.00000 0.00000 8.7 + + + Restricting large step in mode 1 eval= 1.6D-01 step= 2.5D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.6D-01 step=-1.6D+00 new=-3.0D-01 + Restricting large step in mode 9 eval= 1.5D+01 step=-4.1D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.66 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + + + Total DFT energy = -74.483539489807 + One electron energy = -133.246750828253 + Coulomb energy = 51.744607869823 + Exchange-Corr. energy = -9.366292264769 + Nuclear repulsion energy = 16.384895733392 + + Numeric. integr. density = 9.999997194041 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.23662947757073 2.007911556479587E-002 + Line search: + step= 0.66 grad=-2.3D+00 hess= 1.1D+00 energy= -74.463460 mode=downhill + new step= 1.00 predicted energy= -74.592521 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.20662619 -1.13813919 -0.76248444 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6606715597 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4436383636 -0.6380745377 -1.4238300917 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 + + + Total DFT energy = -74.595593542950 + One electron energy = -132.174103131640 + Coulomb energy = 51.221137126645 + Exchange-Corr. energy = -9.303299097688 + Nuclear repulsion energy = 15.660671559733 + + Numeric. integr. density = 10.000002352488 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.206626 -1.138139 -0.762484 -0.064097 0.523596 0.256671 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.38543773532603 3.649803308820533E-002 + spring forces : -0.127423077825372 0.701872283449809 + 0.470211993388691 + spring deriv : -0.854377353260318 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -74.55909551 -1.1D+00 0.21354 0.09510 0.17290 0.45354 9.1 + + + Restricting large step in mode 1 eval= 1.8D-01 step=-5.9D-01 new=-3.0D-01 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 + + + Total DFT energy = -74.575610395872 + One electron energy = -132.563639756530 + Coulomb energy = 51.427610384958 + Exchange-Corr. energy = -9.328219227822 + Nuclear repulsion energy = 15.888638203522 + + Numeric. integr. density = 10.000001305120 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.32441785870592 2.981159118911543E-003 + Line search: + step= 1.00 grad=-5.3D-02 hess= 4.0D-02 energy= -74.572629 mode=downhill + new step= 0.67 predicted energy= -74.576964 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.07776315 -1.19881480 -0.58269375 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.8542459746 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3147753154 -0.6987501508 -1.2440394035 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + + + Total DFT energy = -74.578066955955 + One electron energy = -132.499690417421 + Coulomb energy = 51.391222879823 + Exchange-Corr. energy = -9.323845392984 + Nuclear repulsion energy = 15.854245974626 + + Numeric. integr. density = 9.999999262020 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.077763 -1.198815 -0.582694 -0.024933 0.658099 0.260277 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.33519138842989 6.192169098116276E-003 + spring forces : -2.049588605532139E-002 0.315969363459736 + 0.153579497238342 + spring deriv : -0.351913884298880 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -74.57187479 -1.3D-02 0.34213 0.11947 0.07646 0.17979 9.5 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 + + + Total DFT energy = -74.600773106941 + One electron energy = -132.304973434361 + Coulomb energy = 51.303040172786 + Exchange-Corr. energy = -9.313272593042 + Nuclear repulsion energy = 15.714432747676 + + Numeric. integr. density = 10.000000537319 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36103485641740 1.862626848946515E-002 + Line search: + step= 1.00 grad=-1.2D-02 hess= 1.5D-03 energy= -74.582147 mode=downhill + new step= 3.82 predicted energy= -74.594441 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.52189665 -1.40938481 -0.35542570 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 14.9386537757 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2848844787 -0.9093201609 -1.0167713531 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 + + + Total DFT energy = -74.681471749853 + One electron energy = -131.114562111508 + Coulomb energy = 50.740273012161 + Exchange-Corr. energy = -9.245836426174 + Nuclear repulsion energy = 14.938653775668 + + Numeric. integr. density = 10.000002872735 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.521897 -1.409385 -0.355426 0.080794 0.217559 0.051345 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.54436688894826 0.298575882071256 + spring forces : 0.825802866608821 2.23008524751935 + 0.562394039550861 + spring deriv : -2.44366888948260 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -74.38289587 1.9D-01 2.01253 0.73534 0.22499 0.59966 9.9 + + + Restricting large step in mode 8 eval= 1.3D+00 step= 6.4D-01 new= 3.0D-01 + Restricting overall step due to uphill motion. alpha= 0.50 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 + + + Total DFT energy = -74.651276666430 + One electron energy = -131.686678811705 + Coulomb energy = 51.011868315394 + Exchange-Corr. energy = -9.278259237473 + Nuclear repulsion energy = 15.301793067354 + + Numeric. integr. density = 9.999998602204 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.45150353664129 0.114766608074096 + Line search: + step= 0.50 grad=-4.4D-01 hess= 2.6D-01 energy= -74.536510 mode=downhill + new step= 0.83 predicted energy= -74.565881 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.29877473 -1.27892922 -0.47831599 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.5362782125 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0617625604 -0.7788645692 -1.1396616419 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 + + + Total DFT energy = -74.625015518108 + One electron energy = -132.044006535492 + Coulomb energy = 51.181311268135 + Exchange-Corr. energy = -9.298598463266 + Nuclear repulsion energy = 15.536278212515 + + Numeric. integr. density = 9.999998657321 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.298775 -1.278929 -0.478316 0.117169 0.485907 0.155930 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.39775265168583 4.777790455805300E-002 + spring forces : 0.208949860469727 0.894426652254088 + 0.334513094972807 + spring deriv : -0.977526516858269 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -74.57723761 -1.9D-01 0.40852 0.15173 0.09540 0.22312 10.3 + + + Restricting overall step due to uphill motion. alpha= 0.90 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 + + + Total DFT energy = -74.610827039854 + One electron energy = -132.223026392524 + Coulomb energy = 51.269335983235 + Exchange-Corr. energy = -9.309051230531 + Nuclear repulsion energy = 15.651914599965 + + Numeric. integr. density = 9.999998015595 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37057269601103 2.490252711132280E-002 + Line search: + step= 0.90 grad=-1.5D-02 hess= 6.4D-03 energy= -74.585925 mode=downhill + new step= 1.20 predicted energy= -74.586512 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.24741398 -1.27533796 -0.40905712 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6892558002 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0104018070 -0.7752733141 -1.0704027673 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 + + + Total DFT energy = -74.605959171899 + One electron energy = -132.280381670746 + Coulomb energy = 51.297578193443 + Exchange-Corr. energy = -9.312411494776 + Nuclear repulsion energy = 15.689255800180 + + Numeric. integr. density = 9.999997914933 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.247414 -1.275338 -0.409057 0.116336 0.579958 0.163571 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36199424515816 1.921643216364726E-002 + spring forces : 0.112616061323828 0.580498887468064 + 0.186191588567242 + spring deriv : -0.619942451581552 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -74.58674274 -9.5D-03 0.02262 0.00764 0.02877 0.06926 10.7 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 + + + Total DFT energy = -74.606024204744 + One electron energy = -132.282905647034 + Coulomb energy = 51.299881091147 + Exchange-Corr. energy = -9.312627774911 + Nuclear repulsion energy = 15.689628126055 + + Numeric. integr. density = 9.999998119737 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36113313038881 1.868629815567464E-002 + Line search: + step= 1.00 grad=-6.4D-04 hess= 4.6D-05 energy= -74.587338 mode=restrict + new step= 4.00 predicted energy= -74.588567 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.22301704 -1.31278552 -0.29070551 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6712254235 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0139951344 -0.8127208650 -0.9520511567 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 + + + Total DFT energy = -74.608455187100 + One electron energy = -132.260227407404 + Coulomb energy = 51.292011173294 + Exchange-Corr. energy = -9.311464376528 + Nuclear repulsion energy = 15.671225423537 + + Numeric. integr. density = 9.999999224573 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.223017 -1.312786 -0.290706 0.101699 0.585371 0.118171 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36295711531917 1.981799184655644E-002 + spring forces : 0.103015047704256 0.606396108352701 + 0.134281408438838 + spring deriv : -0.629571153191701 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -74.58863720 -1.9D-03 0.02102 0.00884 0.04217 0.11835 11.1 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + + + Total DFT energy = -74.613605868774 + One electron energy = -132.197809293356 + Coulomb energy = 51.264876335313 + Exchange-Corr. energy = -9.307886412457 + Nuclear repulsion energy = 15.627213501725 + + Numeric. integr. density = 9.999998793228 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37041654968718 2.479245234923750E-002 + Line search: + step= 1.00 grad=-1.0D-03 hess= 8.6D-04 energy= -74.588813 mode=downhill + new step= 0.60 predicted energy= -74.588950 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.20951798 -1.33058564 -0.22976466 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6491090310 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0274941851 -0.8305209896 -0.8911103090 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 + + + Total DFT energy = -74.611068734263 + One electron energy = -132.229419187527 + Coulomb energy = 51.278954364502 + Exchange-Corr. energy = -9.309712942233 + Nuclear repulsion energy = 15.649109030996 + + Numeric. integr. density = 9.999999186977 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.209518 -1.330586 -0.229765 0.092594 0.579169 0.093416 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36643614151735 2.206880449856427E-002 + spring forces : 0.101867669277675 0.646930896865396 + 0.111711604626173 + spring deriv : -0.664361415173462 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -74.58899993 -3.6D-04 0.06776 0.02360 0.02164 0.06094 11.4 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + + + Total DFT energy = -74.609843479359 + One electron energy = -132.242178700928 + Coulomb energy = 51.285889872615 + Exchange-Corr. energy = -9.310460665488 + Nuclear repulsion energy = 15.656906014442 + + Numeric. integr. density = 9.999998918028 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36413618040183 2.056724818268348E-002 + Line search: + step= 1.00 grad=-3.5D-04 hess= 7.8D-05 energy= -74.589276 mode=downhill + new step= 2.26 predicted energy= -74.589401 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.18958207 -1.33858848 -0.16637501 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6627248646 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0474300999 -0.8385238346 -0.8277206559 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + + Total DFT energy = -74.608766571760 + One electron energy = -132.252065257370 + Coulomb energy = 51.291607554635 + Exchange-Corr. energy = -9.311033733607 + Nuclear repulsion energy = 15.662724864583 + + Numeric. integr. density = 9.999998500029 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.189582 -1.338588 -0.166375 0.084618 0.593264 0.071146 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36214578332115 1.931049192299943E-002 + spring forces : 8.649387161555999E-002 0.610710181975090 + 7.590600941224790E-002 + spring deriv : -0.621457833211545 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -74.58945608 -4.6D-04 0.01745 0.00606 0.02231 0.06339 11.8 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 + + + Total DFT energy = -74.608332110644 + One electron energy = -132.255915255661 + Coulomb energy = 51.294437957247 + Exchange-Corr. energy = -9.311307948328 + Nuclear repulsion energy = 15.664453136097 + + Numeric. integr. density = 9.999998262593 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36136499966426 1.882831591897329E-002 + Line search: + step= 1.00 grad=-6.6D-05 hess= 1.9D-05 energy= -74.589504 mode=downhill + new step= 1.78 predicted energy= -74.589515 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.17852993 -1.34297014 -0.12982560 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6647500171 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0584822405 -0.8429054873 -0.7911712450 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + + + Total DFT energy = -74.608118859853 + One electron energy = -132.256519987189 + Coulomb energy = 51.294965075485 + Exchange-Corr. energy = -9.311313965288 + Nuclear repulsion energy = 15.664750017139 + + Numeric. integr. density = 9.999998064082 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.178530 -1.342970 -0.129826 0.079530 0.597496 0.057339 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36099096638107 1.859948990048604E-002 + spring forces : 8.000576931096418E-002 0.601833873398656 + 5.817958161289633E-002 + spring deriv : -0.609909663810733 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -74.58951937 -6.3D-05 0.00434 0.00148 0.01281 0.03655 12.2 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 + + + Total DFT energy = -74.607814227576 + One electron energy = -132.259317695340 + Coulomb energy = 51.296248137621 + Exchange-Corr. energy = -9.311453524623 + Nuclear repulsion energy = 15.666708854767 + + Numeric. integr. density = 9.999998048322 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36048652353240 1.829309764517972E-002 + Line search: + step= 1.00 grad=-3.8D-06 hess= 2.0D-06 energy= -74.589521 mode=accept + new step= 1.00 predicted energy= -74.589521 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.17716660 -1.34302137 -0.12581400 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6667088548 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0598455681 -0.8429567247 -0.7871596514 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607814227576 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.177167 -1.343021 -0.125814 0.079066 0.598981 0.055904 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36048652353240 1.829309764517972E-002 + spring forces : 7.876735014076221E-002 0.597100320955754 + 5.593625094634266E-002 + spring deriv : -0.604865235324030 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -74.58952113 -1.8D-06 0.00188 0.00063 0.00141 0.00401 12.4 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 + + + Total DFT energy = -74.607974091022 + One electron energy = -132.257083638865 + Coulomb energy = 51.295507455908 + Exchange-Corr. energy = -9.311342580672 + Nuclear repulsion energy = 15.664944672607 + + Numeric. integr. density = 9.999997982259 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36075013139489 1.845289232248317E-002 + Line search: + step= 1.00 grad=-1.7D-06 hess= 1.7D-06 energy= -74.589521 mode=accept + new step= 1.00 predicted energy= -74.589521 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.17536471 -1.34411285 -0.11936831 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6649446726 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0616474602 -0.8440481968 -0.7807139610 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607974091022 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.175365 -1.344113 -0.119368 0.078031 0.598414 0.053321 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36075013139489 1.845289232248317E-002 + spring forces : 7.829085528635804E-002 0.600073666500693 + 5.329149276018103E-002 + spring deriv : -0.607501313948919 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -74.58952120 -6.9D-08 0.00166 0.00056 0.00226 0.00645 12.6 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 + + + Total DFT energy = -74.607896953491 + One electron energy = -132.257439268813 + Coulomb energy = 51.295043485903 + Exchange-Corr. energy = -9.311293181299 + Nuclear repulsion energy = 15.665792010717 + + Numeric. integr. density = 9.999998013124 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062240866484 1.837538216163187E-002 + Line search: + step= 1.00 grad=-7.2D-07 hess= 3.5D-07 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.17621724 -1.34359809 -0.12241325 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657920107 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0607949278 -0.8435334366 -0.7837589018 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607896953491 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.176217 -1.343598 -0.122413 0.078521 0.598687 0.054541 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062240866484 1.837538216163187E-002 + spring forces : 7.851343328559929E-002 0.598638915306045 + 5.454111391919717E-002 + spring deriv : -0.606224086648359 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -74.58952157 -3.7D-07 0.00005 0.00002 0.00107 0.00304 12.8 + ok ok ok + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 + + + Total DFT energy = -74.607899095965 + One electron energy = -132.257717910143 + Coulomb energy = 51.295385061510 + Exchange-Corr. energy = -9.311335718919 + Nuclear repulsion energy = 15.665769471587 + + Numeric. integr. density = 9.999998012349 + + Total iterative time = 0.0s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062593642166 1.837752083501535E-002 + Line search: + step= 1.00 grad=-4.8D-10 hess=-3.3D-09 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.17619692 -1.34361105 -0.12233937 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657694716 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0608152464 -0.8435464027 -0.7836850221 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607899095965 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H -0.176197 -1.343611 -0.122339 0.078509 0.598681 0.054511 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062593642166 1.837752083501535E-002 + spring forces : 7.850874513961983E-002 0.598677976639394 + 5.451122750287955E-002 + spring deriv : -0.606259364216593 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -74.58952158 -3.8D-09 0.00000 0.00000 0.00003 0.00007 13.0 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -74.58952158 -3.8D-09 0.00000 0.00000 0.00003 0.00007 13.0 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.17619692 -1.34361105 -0.12233937 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657694716 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0608152464 -0.8435464027 -0.7836850221 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 0.86233 | 0.86233 + 3 H | 1 O | 1.36063 | 1.36063 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 122.63 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 2.9s wall: 4.5s + + + NWChem Input Module + ------------------- + + + fixed atoms : 1 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + spring bond (i,j,k,r0) 1 2 5.000 1.700 + NWChem Constraints Module + ------------------------- + General Information + ------------------- + fixed atoms : 1 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + spring bond (i,j,k,r0) 1 2 5.000 1.700 + no springs found + + + NWChem Geometry Optimization + ---------------------------- + + + 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 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 -0.17619692 -1.34361105 -0.12233937 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657694716 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0608152464 -0.8435464027 -0.7836850221 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607899095965 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 -1.276363 -2.692947 3.561500 + 3 H -0.176197 -1.343611 -0.122339 0.078509 0.598681 0.054511 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062593642166 1.837752083501535E-002 + spring forces : 7.850874513961983E-002 0.598677976639394 + 5.451122750287955E-002 + spring deriv : -0.606259364216593 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 0.862332587625943 3.50843346876725 + spring forces : 2.30232944914730 4.85761372579534 + -6.42429275281714 + spring deriv : 8.37667412374057 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -71.08108811 0.0D+00 9.98579 4.34017 0.00000 0.00000 13.0 + + + Restricting large step in mode 5 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 + Restricting large step in mode 6 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 + Restricting large step in mode 7 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + + + Total DFT energy = -75.622095328350 + One electron energy = -127.950940269162 + Coulomb energy = 49.207316848627 + Exchange-Corr. energy = -9.050536438547 + Nuclear repulsion energy = 12.172064530731 + + Numeric. integr. density = 9.999999846386 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062613875688 1.837764350284358E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.36112856618383 0.574169243283128 + Line search: + step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.029548 mode=downhill + new step= 1.33 predicted energy= -75.285318 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.63523339 0.89828587 -1.05956687 + 3 H 1.0000 -0.17619472 -1.34361232 -0.12233159 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 11.5074606091 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4590386725 -0.4453264529 -1.1818984570 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 7.7 + Time prior to 1st pass: 7.7 + + + Total DFT energy = -75.694181525538 + One electron energy = -126.921463258723 + Coulomb energy = 48.710444378899 + Exchange-Corr. energy = -8.990623254844 + Nuclear repulsion energy = 11.507460609129 + + Numeric. integr. density = 9.999999545788 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.635233 0.898286 -1.059567 -0.116713 -0.149517 0.200582 + 3 H -0.176195 -1.343612 -0.122332 0.074463 0.623819 0.072991 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062620500833 1.837768366856079E-002 + spring forces : 7.850809443233184E-002 0.598681076675620 + 5.450798941751917E-002 + spring deriv : -0.606262050083308 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.52745570004985 0.148857677226429 + spring forces : 0.717571714620881 1.01472079730962 + -1.19690688126185 + spring deriv : 1.72544299950145 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.52694616 -4.4D+00 1.39749 0.66712 0.22991 0.39822 13.5 + + + Restricting large step in mode 1 eval= 5.0D-02 step=-3.2D-01 new=-3.0D-01 + Restricting large step in mode 2 eval= 8.5D-01 step= 4.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.97 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 + + + Total DFT energy = -75.746575107494 + One electron energy = -125.724565082988 + Coulomb energy = 48.122660079560 + Exchange-Corr. energy = -8.922713014853 + Nuclear repulsion energy = 10.778042910787 + + Numeric. integr. density = 10.000000409674 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.39388788197137 4.407467190535388E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71543528821374 1.191240611205773E-003 + Line search: + step= 0.97 grad=-3.5D-01 hess= 1.7D-01 energy= -75.701309 mode=accept + new step= 0.97 predicted energy= -75.701309 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.93523339 0.98406565 -1.04865224 + 3 H 1.0000 -0.25695216 -1.31017090 -0.40043880 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.7780429108 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6782812265 -0.3261052448 -1.4490910443 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -75.746575107494 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.935233 0.984066 -1.048652 -0.037574 -0.030714 0.047973 + 3 H -0.256952 -1.310171 -0.400439 0.095061 0.516823 0.169413 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.39388788197137 4.407467190535388E-002 + spring forces : 0.173074855599481 0.882489704788010 + 0.269722919696245 + spring deriv : -0.938878819713747 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71543528821374 1.191240611205773E-003 + spring forces : -8.415121817625738E-002 -8.854508862981705E-002 + 9.435651531879095E-002 + spring deriv : -0.154352882137379 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.70130919 -1.7D-01 0.36567 0.13230 0.14238 0.30000 13.7 + + + Restricting large step in mode 1 eval= 5.6D-02 step= 1.2D+00 new= 3.0D-01 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 + + + Total DFT energy = -75.707764361574 + One electron energy = -126.074190839693 + Coulomb energy = 48.304439871051 + Exchange-Corr. energy = -8.943306783187 + Nuclear repulsion energy = 11.005293390255 + + Numeric. integr. density = 9.999999404829 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.33650359352555 6.662561701394579E-003 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71989480732457 1.979016792409295E-003 + Line search: + step= 1.00 grad=-3.2D-02 hess= 3.4D-02 energy= -75.699123 mode=bracket + new step= 0.47 predicted energy= -75.708722 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.93655823 0.98163120 -1.05314341 + 3 H 1.0000 -0.20991930 -1.31582261 -0.26733620 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9169241589 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7266389298 -0.3341914041 -1.3204796084 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.1 + Time prior to 1st pass: 8.1 + + + Total DFT energy = -75.724632702702 + One electron energy = -125.938745710734 + Coulomb energy = 48.232560716422 + Exchange-Corr. energy = -8.935371867278 + Nuclear repulsion energy = 10.916924158888 + + Numeric. integr. density = 9.999999475977 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.936558 0.981631 -1.053143 -0.036404 -0.024990 0.046983 + 3 H -0.209919 -1.315823 -0.267336 0.089682 0.620884 0.141193 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.35901578011466 1.741431151270938E-002 + spring forces : 9.115825944067310E-002 0.571401000982046 + 0.116091765714241 + spring deriv : -0.590157801146598 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71751337329363 1.533591220610689E-003 + spring forces : -9.550023982845668E-002 -0.100096301899124 + 0.107388355751639 + spring deriv : -0.175133732936330 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.70568480 -4.4D-03 0.07511 0.04198 0.04713 0.13310 14.1 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + + + Total DFT energy = -75.725459605950 + One electron energy = -126.020242054859 + Coulomb energy = 48.268093375142 + Exchange-Corr. energy = -8.939917548621 + Nuclear repulsion energy = 10.966606622387 + + Numeric. integr. density = 9.999999862399 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36102153535403 1.861813888481376E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.69863241115616 9.351496228984603E-006 + Line search: + step= 1.00 grad=-3.2D-03 hess= 2.0D-03 energy= -75.706832 mode=downhill + new step= 0.78 predicted energy= -75.706929 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.91022567 0.96709880 -1.06553043 + 3 H 1.0000 -0.21670921 -1.30716224 -0.30830018 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9566248867 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6935164523 -0.3400634366 -1.3738306054 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.4 + Time prior to 1st pass: 8.4 + + + Total DFT energy = -75.725199575641 + One electron energy = -126.003883421991 + Coulomb energy = 48.261073262270 + Exchange-Corr. energy = -8.939014302603 + Nuclear repulsion energy = 10.956624886683 + + Numeric. integr. density = 9.999999785812 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.910226 0.967099 -1.065530 -0.042076 -0.034062 0.054809 + 3 H -0.216709 -1.307162 -0.308300 0.094179 0.612779 0.157312 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36039883738009 1.824009778433004E-002 + spring forces : 9.621431714618459E-002 0.580352446724818 + 0.136878772799917 + spring deriv : -0.603988373800854 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70268785823817 3.612290954253865E-005 + spring forces : -1.436879661379796E-002 -1.526659431571132E-002 + 1.682043319066344E-002 + spring deriv : -2.687858238171748E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.70692335 -1.2D-03 0.03799 0.02118 0.01782 0.04096 14.5 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.6 + + + Total DFT energy = -75.729083575692 + One electron energy = -125.969457564558 + Coulomb energy = 48.241079282482 + Exchange-Corr. energy = -8.937021842665 + Nuclear repulsion energy = 10.936316549049 + + Numeric. integr. density = 10.000000115513 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36538401518345 2.137534720755067E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70351935122226 6.192916512813013E-005 + Line search: + step= 1.00 grad=-9.2D-04 hess= 2.0D-04 energy= -75.707646 mode=downhill + new step= 2.30 predicted energy= -75.707985 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92069116 0.93878635 -1.08507648 + 3 H 1.0000 -0.23510254 -1.28715680 -0.42128837 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.8979027123 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6855886168 -0.3483704477 -1.5063648535 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 + + + Total DFT energy = -75.735464558673 + One electron energy = -125.905998707373 + Coulomb energy = 48.205917641874 + Exchange-Corr. energy = -8.933286205493 + Nuclear repulsion energy = 10.897902712318 + + Numeric. integr. density = 10.000000344020 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.920691 0.938786 -1.085076 -0.042320 -0.038380 0.053058 + 3 H -0.235103 -1.287157 -0.421288 0.099487 0.563370 0.190737 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37460165660777 2.782703584312120E-002 + spring forces : 0.127593612463031 0.698558952670984 + 0.228639402912698 + spring deriv : -0.746016566077741 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70481171906209 1.157632016622300E-004 + spring forces : -2.598590301689261E-002 -2.649662787190105E-002 + 3.062557083646357E-002 + spring deriv : -4.811719062086439E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.70752176 -6.0D-04 0.13519 0.04878 0.04055 0.11299 14.8 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 + + + Total DFT energy = -75.729593205975 + One electron energy = -125.956107614428 + Coulomb energy = 48.232086926632 + Exchange-Corr. energy = -8.936298303595 + Nuclear repulsion energy = 10.930725785416 + + Numeric. integr. density = 10.000000168219 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36512695924969 2.120760410555212E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70703088253692 2.471665462399948E-004 + Line search: + step= 1.00 grad=-1.3D-03 hess= 6.9D-04 energy= -75.708138 mode=accept + new step= 1.00 predicted energy= -75.708138 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92426763 0.93984869 -1.08460510 + 3 H 1.0000 -0.22411678 -1.29047074 -0.38474478 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9307257854 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7001508496 -0.3506220530 -1.4693498731 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -75.729593205975 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.924268 0.939849 -1.084605 -0.041172 -0.035750 0.052044 + 3 H -0.224117 -1.290471 -0.384745 0.098504 0.592420 0.184484 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36512695924969 2.120760410555212E-002 + spring forces : 0.106920785617982 0.615652887940065 + 0.183552579074590 + spring deriv : -0.651269592496873 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70703088253692 2.471665462399948E-004 + spring forces : -3.806853897579737E-002 -3.871028819114437E-002 + 4.467248429633885E-002 + spring deriv : -7.030882536922300E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -75.70813844 -6.2D-04 0.02323 0.00872 0.01283 0.03654 15.1 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 + + + Total DFT energy = -75.729420608169 + One electron energy = -125.959160081706 + Coulomb energy = 48.231078037868 + Exchange-Corr. energy = -8.936493396569 + Nuclear repulsion energy = 10.935154832237 + + Numeric. integr. density = 10.000000064725 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36426317340450 2.064877728008393E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70804344442160 3.234849908167505E-004 + Line search: + step= 1.00 grad=-3.8D-04 hess= 7.3D-05 energy= -75.708448 mode=downhill + new step= 2.63 predicted energy= -75.708642 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.93442856 0.90093099 -1.11344113 + 3 H 1.0000 -0.22280848 -1.26592613 -0.45689406 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9356156235 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7116200775 -0.3649951411 -1.5703351939 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 + + + Total DFT energy = -75.729751558734 + One electron energy = -125.953331687225 + Coulomb energy = 48.224101458990 + Exchange-Corr. energy = -8.936136954016 + Nuclear repulsion energy = 10.935615623517 + + Numeric. integr. density = 9.999999696245 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.934429 0.900931 -1.113441 -0.041231 -0.039069 0.049600 + 3 H -0.222808 -1.265926 -0.456894 0.102837 0.587163 0.212855 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36417182393039 2.059011493276409E-002 + spring forces : 0.104811039350864 0.595502613040236 + 0.214926923738570 + spring deriv : -0.641718239303888 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71014166889317 5.142672396936996E-004 + spring forces : -5.541450294307565E-002 -5.342799329719922E-002 + 6.603050196447310E-002 + spring deriv : -0.101416688931724 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -75.70864718 -5.1D-04 0.01643 0.00916 0.03029 0.07215 15.5 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 + + + Total DFT energy = -75.729260775440 + One electron energy = -125.968419992235 + Coulomb energy = 48.231137896101 + Exchange-Corr. energy = -8.937002628018 + Nuclear repulsion energy = 10.945023948712 + + Numeric. integr. density = 9.999999652336 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36366002520310 2.026299404429755E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70789699885837 3.118129548458122E-004 + Line search: + step= 1.00 grad=-7.1D-05 hess= 3.2D-05 energy= -75.708686 mode=downhill + new step= 1.11 predicted energy= -75.708686 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92951397 0.89812267 -1.11599659 + 3 H 1.0000 -0.22245085 -1.26346803 -0.46214937 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9460562524 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7070631244 -0.3653453615 -1.5781459554 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 + + + Total DFT energy = -75.729206825240 + One electron energy = -125.970137577159 + Coulomb energy = 48.231983529400 + Exchange-Corr. energy = -8.937109029893 + Nuclear repulsion energy = 10.946056252412 + + Numeric. integr. density = 9.999999649381 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.929514 0.898123 -1.115997 -0.042278 -0.040646 0.050902 + 3 H -0.222451 -1.263468 -0.462149 0.103371 0.587981 0.215354 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36360474091178 2.022781533227170E-002 + spring forces : 0.103761214310844 0.589339084369427 + 0.215567531610811 + spring deriv : -0.636047409117775 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70765012153571 2.926217975557450E-004 + spring forces : -4.164140386147599E-002 -4.023510150522237E-002 + 4.999566023591253E-002 + spring deriv : -7.650121535710985E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -75.70868639 -3.9D-05 0.00136 0.00062 0.00284 0.00526 15.8 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 + + + Total DFT energy = -75.729184280341 + One electron energy = -125.969584641781 + Coulomb energy = 48.231094588490 + Exchange-Corr. energy = -8.937024889248 + Nuclear repulsion energy = 10.946330662198 + + Numeric. integr. density = 9.999999633100 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36355554890687 2.019653898426729E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70775421004331 3.006388669791157E-004 + Line search: + step= 1.00 grad=-1.3D-06 hess= 6.1D-07 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92979775 0.89666599 -1.11709028 + 3 H 1.0000 -0.22229279 -1.26259909 -0.46444933 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9463306622 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7075049531 -0.3659331002 -1.5815396073 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -75.729184280341 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.929798 0.896666 -1.117090 -0.042289 -0.040774 0.050813 + 3 H -0.222293 -1.262599 -0.464449 0.103489 0.587846 0.216254 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36355554890687 2.019653898426729E-002 + spring forces : 0.103611037140751 0.588499518674728 + 0.216480597716232 + spring deriv : -0.635555489068693 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70775421004331 3.006388669791157E-004 + spring forces : -4.221829451093672E-002 -4.071391777617522E-002 + 5.072247871984342E-002 + spring deriv : -7.754210043313448E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -75.70868710 -7.1D-07 0.00065 0.00024 0.00103 0.00230 16.0 + ok ok + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 + + + Total DFT energy = -75.729139226822 + One electron energy = -125.970130686954 + Coulomb energy = 48.231441480986 + Exchange-Corr. energy = -8.937069254265 + Nuclear repulsion energy = 10.946619233410 + + Numeric. integr. density = 9.999999630247 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36348269993201 2.015026595328540E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70776965778447 3.018379104387320E-004 + Line search: + step= 1.00 grad=-5.5D-08 hess= 3.4D-08 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92983046 0.89655402 -1.11717653 + 3 H 1.0000 -0.22221091 -1.26255945 -0.46438240 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9466192334 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7076195507 -0.3660054286 -1.5815589337 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -75.729139226822 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.929830 0.896554 -1.117177 -0.042285 -0.040769 0.050806 + 3 H -0.222211 -1.262559 -0.464382 0.103495 0.588051 0.216296 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36348269993201 2.015026595328540E-002 + spring forces : 0.103459680786822 0.587837915571045 + 0.216212854692512 + spring deriv : -0.634826999320057 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70776965778447 3.018379104387320E-004 + spring forces : -4.230350645180075E-002 -4.078956382460029E-002 + 5.082699119223912E-002 + spring deriv : -7.769657784468142E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -75.70868712 -2.0D-08 0.00021 0.00008 0.00006 0.00011 16.5 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -75.70868712 -2.0D-08 0.00021 0.00008 0.00006 0.00011 16.5 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92983046 0.89655402 -1.11717653 + 3 H 1.0000 -0.22221091 -1.26255945 -0.46438240 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9466192334 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7076195507 -0.3660054286 -1.5815589337 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.70777 | 1.70777 + 3 H | 1 O | 1.36348 | 1.36348 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -14096,13 +11634,2280 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 3.3s wall: 5.4s - - + Task times cpu: 2.1s wall: 3.5s + + NWChem Input Module ------------------- + + + no fixed atoms found + no springs found + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 18.1881428103 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3221940800 -0.4176261600 -0.9702863300 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.00000000 + H 0.12542145 0.26462284 -0.34996907 + H 0.04507633 -0.48562110 -0.16348438 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 0.86233 | 0.86233 + 3 H | 1 O | 0.97204 | 0.97204 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 106.24 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + fixed atoms : 1 2 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + fixed atoms : 1 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + spring bond (i,j,k,r0) 1 2 5.000 1.700 + NWChem Constraints Module + ------------------------- + General Information + ------------------- + fixed atoms : 1 2 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + no springs found + + + NWChem Geometry Optimization + ---------------------------- + + + 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 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.08518191 -0.91769081 -0.30894068 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 18.1881428103 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3221940800 -0.4176261600 -0.9702863300 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 + + + Total DFT energy = -74.004244571450 + One electron energy = -135.564551690400 + Coulomb energy = 52.878333890359 + Exchange-Corr. energy = -9.506169581724 + Nuclear repulsion energy = 18.188142810314 + + Numeric. integr. density = 9.999999722443 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.085182 -0.917691 -0.308941 -0.238388 2.867066 0.883998 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 0.972037408903879 0.537797305792408 + spring forces : 0.287401283759431 -3.09626206888566 + -1.04235685766510 + spring deriv : 3.27962591096121 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -73.46644727 0.0D+00 5.96333 2.09626 0.00000 0.00000 16.7 + + + Restricting large step in mode 8 eval= 2.1D+00 step= 4.4D-01 new= 3.0D-01 + Restricting large step in mode 9 eval= 1.7D+01 step=-3.6D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.92 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 + + + Total DFT energy = -74.566573578969 + One electron energy = -132.657836090759 + Coulomb energy = 51.474481336914 + Exchange-Corr. energy = -9.333844460145 + Nuclear repulsion energy = 15.950625635021 + + Numeric. integr. density = 10.000000394895 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.31084187596004 5.877313716649410E-004 + Line search: + step= 0.92 grad=-2.1D+00 hess= 1.0D+00 energy= -74.565986 mode=downhill + new step= 1.04 predicted energy= -74.580238 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.38765774 -1.25595503 -0.33560343 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.7322469250 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6246699146 -0.7558903797 -0.9969490799 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 + + + Total DFT energy = -74.598668211927 + One electron energy = -132.333666743048 + Coulomb energy = 51.317774046177 + Exchange-Corr. energy = -9.315022440105 + Nuclear repulsion energy = 15.732246925048 + + Numeric. integr. density = 10.000000386976 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.387658 -1.255955 -0.335603 -0.168108 0.600613 0.125401 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.35658808260602 1.601105546513016E-002 + spring forces : -0.161705743670072 0.523903223709367 + 0.139992049608701 + spring deriv : -0.565880826060225 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -74.58265716 -1.1D+00 0.07671 0.02612 0.15152 0.33826 17.1 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 + + + Total DFT energy = -74.615859334090 + One electron energy = -132.163576933356 + Coulomb energy = 51.240562127957 + Exchange-Corr. energy = -9.305609983752 + Nuclear repulsion energy = 15.612765455061 + + Numeric. integr. density = 9.999998086281 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37935307540983 3.148455288499343E-002 + Line search: + step= 1.00 grad=-5.5D-03 hess= 3.8D-03 energy= -74.584375 mode=downhill + new step= 0.72 predicted energy= -74.584665 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.40165685 -1.28919678 -0.24130402 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6512338413 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6386690218 -0.7891321277 -0.9026496657 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + + + Total DFT energy = -74.610646390565 + One electron energy = -132.219359802320 + Coulomb energy = 51.266219918832 + Exchange-Corr. energy = -9.308740348411 + Nuclear repulsion energy = 15.651233841334 + + Numeric. integr. density = 9.999998429402 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.401657 -1.289197 -0.241304 -0.162263 0.561236 0.080847 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37170849175674 2.571053895013439E-002 + spring forces : -0.209973235721411 0.673950457153634 + 0.126145949541695 + spring deriv : -0.717084917567430 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -74.58493585 -2.3D-03 0.11271 0.04350 0.03365 0.09430 17.5 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 + + + Total DFT energy = -74.611336933591 + One electron energy = -132.220203565906 + Coulomb energy = 51.268858959714 + Exchange-Corr. energy = -9.308947934629 + Nuclear repulsion energy = 15.648955607231 + + Numeric. integr. density = 9.999998001440 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37059828743505 2.492059094381168E-002 + Line search: + step= 1.00 grad=-1.8D-03 hess= 3.3D-04 energy= -74.586416 mode=downhill + new step= 2.74 predicted energy= -74.587414 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.36243936 -1.32301346 -0.08906990 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6190499741 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5994515260 -0.8229488074 -0.7504155491 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 + + + Total DFT energy = -74.615283316655 + One electron energy = -132.180986639152 + Coulomb energy = 51.253510200079 + Exchange-Corr. energy = -9.306856851684 + Nuclear repulsion energy = 15.619049974103 + + Numeric. integr. density = 9.999999194673 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.362439 -1.323013 -0.089070 -0.146513 0.554908 0.027130 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.37464917053408 2.786249330712776E-002 + spring forces : -0.196819653128566 0.718451364281160 + 4.836866183228430E-002 + spring deriv : -0.746491705340759 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -74.58742082 -2.5D-03 0.16354 0.05747 0.05360 0.15223 17.9 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 + + + Total DFT energy = -74.603984670176 + One electron energy = -132.310229526720 + Coulomb energy = 51.316681572542 + Exchange-Corr. energy = -9.314378216594 + Nuclear repulsion energy = 15.703941500595 + + Numeric. integr. density = 9.999999301086 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.35537454944563 1.533170363153207E-002 + Line search: + step= 1.00 grad=-3.7D-03 hess= 2.4D-03 energy= -74.588653 mode=downhill + new step= 0.75 predicted energy= -74.588804 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.33241950 -1.31628259 -0.08173900 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6830665464 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5694316672 -0.8162179400 -0.7430846544 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 + + + Total DFT energy = -74.606828900532 + One electron energy = -132.278347660044 + Coulomb energy = 51.300955811950 + Exchange-Corr. energy = -9.312503598867 + Nuclear repulsion energy = 15.683066546429 + + Numeric. integr. density = 9.999999287030 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.332419 -1.316283 -0.081739 -0.145298 0.595152 0.027421 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36006758790120 1.804057558134357E-002 + spring forces : -0.146813566805107 0.581338169369824 + 3.610015322094685E-002 + spring deriv : -0.600675879012027 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -74.58878832 -1.4D-03 0.01381 0.00546 0.01054 0.03002 18.2 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 + + + Total DFT energy = -74.608698155344 + One electron energy = -132.255850732099 + Coulomb energy = 51.292193239544 + Exchange-Corr. energy = -9.311255179949 + Nuclear repulsion energy = 15.666214517159 + + Numeric. integr. density = 9.999999027172 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36232336348847 1.942100818257833E-002 + Line search: + step= 1.00 grad=-6.6D-04 hess= 1.7D-04 energy= -74.589277 mode=downhill + new step= 1.93 predicted energy= -74.589425 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.28851072 -1.33583377 0.02624500 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6397945985 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5255228865 -0.8357691174 -0.6351006462 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 + + + Total DFT energy = -74.611625089530 + One electron energy = -132.217950234987 + Coulomb energy = 51.275579126358 + Exchange-Corr. energy = -9.309048579368 + Nuclear repulsion energy = 15.639794598467 + + Numeric. integr. density = 9.999998325125 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.288511 -1.335834 0.026245 -0.123867 0.576742 -0.012647 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36688664048794 2.236911337881320E-002 + spring forces : -0.141178587908072 0.653671126091425 + -1.284261682504458E-002 + spring deriv : -0.668866404879378 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -74.58925598 -4.7D-04 0.07693 0.02628 0.03940 0.10798 18.6 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 + + + Total DFT energy = -74.608071124397 + One electron energy = -132.260887403992 + Coulomb energy = 51.295542019884 + Exchange-Corr. energy = -9.311548716969 + Nuclear repulsion energy = 15.668822976680 + + Numeric. integr. density = 9.999998645542 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36105288755586 1.863727539454366E-002 + Line search: + step= 1.00 grad=-4.4D-04 hess= 2.6D-04 energy= -74.589434 mode=downhill + new step= 0.84 predicted energy= -74.589441 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.29203270 -1.33028765 0.00459207 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6642090002 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5290448726 -0.8302229968 -0.6567535843 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 + + + Total DFT energy = -74.608641891082 + One electron energy = -132.253991643960 + Coulomb energy = 51.292281210838 + Exchange-Corr. energy = -9.311140458126 + Nuclear repulsion energy = 15.664209000165 + + Numeric. integr. density = 9.999998593437 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.292033 -1.330288 0.004592 -0.128146 0.590442 -0.004837 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36197261703589 1.920302631138780E-002 + spring forces : -0.132881018414545 0.605308842839241 + -2.089486417434709E-003 + spring deriv : -0.619726170358939 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -74.58943886 -1.8D-04 0.01487 0.00528 0.00754 0.02165 19.0 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 + + + Total DFT energy = -74.608194179946 + One electron energy = -132.258114775405 + Coulomb energy = 51.295307199399 + Exchange-Corr. energy = -9.311437508979 + Nuclear repulsion energy = 15.666050905040 + + Numeric. integr. density = 9.999998341327 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36115449583001 1.869936180111361E-002 + Line search: + step= 1.00 grad=-7.5D-05 hess= 1.9D-05 energy= -74.589495 mode=downhill + new step= 2.00 predicted energy= -74.589514 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.26995502 -1.33307132 0.03596469 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6666951705 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5069671874 -0.8330066672 -0.6253809621 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 + + + Total DFT energy = -74.607884493507 + One electron energy = -132.259537562661 + Coulomb energy = 51.296460544835 + Exchange-Corr. energy = -9.311502646217 + Nuclear repulsion energy = 15.666695170537 + + Numeric. integr. density = 9.999998113455 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.269955 -1.333071 0.035965 -0.120099 0.594382 -0.016547 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36060586027921 1.836535150091798E-002 + spring forces : -0.120246844039400 0.593793811659542 + -1.601985492307224E-002 + spring deriv : -0.606058602792139 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -74.58951914 -8.0D-05 0.00059 0.00027 0.01282 0.03137 19.3 + ok + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 + + + Total DFT energy = -74.607979213546 + One electron energy = -132.257232374529 + Coulomb energy = 51.295340725464 + Exchange-Corr. energy = -9.311335763916 + Nuclear repulsion energy = 15.665248199434 + + Numeric. integr. density = 9.999998024278 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36075815534470 1.845776720445556E-002 + Line search: + step= 1.00 grad=-4.6D-06 hess= 2.3D-06 energy= -74.589521 mode=accept + new step= 1.00 predicted energy= -74.589521 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.26587111 -1.33385105 0.04262252 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6652481994 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5028832775 -0.8337864034 -0.6187231336 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607979213546 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.265871 -1.333851 0.042623 -0.118366 0.593951 -0.019025 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36075815534470 1.845776720445556E-002 + spring forces : -0.118712042915281 0.595567472366404 + -1.903104871214613E-002 + spring deriv : -0.607581553447034 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -74.58952145 -2.3D-06 0.00162 0.00055 0.00262 0.00666 19.5 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 + + + Total DFT energy = -74.607908692029 + One electron energy = -132.258056017277 + Coulomb energy = 51.295828428499 + Exchange-Corr. energy = -9.311391610768 + Nuclear repulsion energy = 15.665710507517 + + Numeric. integr. density = 9.999998016995 + + Total iterative time = 0.0s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36064176699860 1.838711952355944E-002 + Line search: + step= 1.00 grad=-2.3D-07 hess= 1.0D-07 energy= -74.589522 mode=accept + new step= 1.00 predicted energy= -74.589522 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.26529853 -1.33382975 0.04313826 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657105075 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5023106955 -0.8337650996 -0.6182073893 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607908692029 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 0.000000 0.000000 0.000000 + 3 H 0.265299 -1.333830 0.043138 -0.118199 0.594283 -0.019227 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36064176699860 1.838711952355944E-002 + spring forces : -0.118239581925161 0.594467955146135 + -1.922607712782817E-002 + spring deriv : -0.606417669985950 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -74.58952157 -1.3D-07 0.00018 0.00006 0.00026 0.00057 19.7 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -74.58952157 -1.3D-07 0.00018 0.00006 0.00026 0.00057 19.7 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.26529853 -1.33382975 0.04313826 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657105075 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5023106955 -0.8337650996 -0.6182073893 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 0.86233 | 0.86233 + 3 H | 1 O | 1.36064 | 1.36064 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 122.63 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 2.1s wall: 3.2s + + + NWChem Input Module + ------------------- + + + NWChem Constraints Module + ------------------------- + General Information + ------------------- + fixed atoms : 1 + + + spring bond (i,j,k,r0) 1 3 5.000 1.300 + spring bond (i,j,k,r0) 1 2 5.000 1.700 + no springs found + + + NWChem Geometry Optimization + ---------------------------- + + + 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 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.23701217 0.50006465 -0.66134565 + 3 H 1.0000 0.26529853 -1.33382975 0.04313826 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6657105075 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5023106955 -0.8337650996 -0.6182073893 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -74.607908692029 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.237012 0.500065 -0.661346 -1.276372 -2.692976 3.561518 + 3 H 0.265299 -1.333830 0.043138 -0.118199 0.594283 -0.019227 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36064176699860 1.838711952355944E-002 + spring forces : -0.118239581925161 0.594467955146135 + -1.922607712782817E-002 + spring deriv : -0.606417669985950 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 0.862332587625943 3.50843346876725 + spring forces : 2.30232944914730 4.85761372579534 + -6.42429275281714 + spring deriv : 8.37667412374057 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -71.08108810 0.0D+00 9.98581 4.34019 0.00000 0.00000 19.8 + + + Restricting large step in mode 5 eval= 1.0D+00 step= 3.6D+00 new= 3.0D-01 + Restricting large step in mode 6 eval= 1.0D+00 step= 7.6D+00 new= 3.0D-01 + Restricting large step in mode 7 eval= 1.0D+00 step=-1.0D+01 new=-3.0D-01 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 + + + Total DFT energy = -75.622969697960 + One electron energy = -127.958128055465 + Coulomb energy = 49.207976361666 + Exchange-Corr. energy = -9.051141700844 + Nuclear repulsion energy = 12.178323696683 + + Numeric. integr. density = 10.000000092356 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062669401460 1.837798013569744E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.36112856618383 0.574169243283128 + Line search: + step= 1.00 grad=-6.3D+00 hess= 2.4D+00 energy= -75.030422 mode=downhill + new step= 1.33 predicted energy= -75.286851 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.63537756 0.89843004 -1.05971104 + 3 H 1.0000 0.26517632 -1.33382962 0.04326235 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 11.5135514449 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.9005538807 -0.4353995798 -1.0164486823 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 + + + Total DFT energy = -75.695617791010 + One electron energy = -126.926691275077 + Coulomb energy = 48.708655057437 + Exchange-Corr. energy = -8.991133018315 + Nuclear repulsion energy = 11.513551444946 + + Numeric. integr. density = 9.999998937762 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.635378 0.898430 -1.059711 -0.120879 -0.153976 0.196791 + 3 H 0.265176 -1.333830 0.043262 -0.131409 0.620376 -0.009900 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36062175453091 1.837498561203223E-002 + spring forces : -0.118147854052811 0.594280455237683 + -1.927530404046608E-002 + spring deriv : -0.606217545309145 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.52770044492784 0.148435683390315 + spring forces : 0.716601678098497 1.01328173350535 + -1.19518025054680 + spring deriv : 1.72299555072156 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.52880712 -4.4D+00 1.39197 0.66687 0.23000 0.39837 20.2 + + + Restricting large step in mode 2 eval= 8.5D-01 step= 4.9D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.98 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 + + + Total DFT energy = -75.742253158383 + One electron energy = -125.793938642832 + Coulomb energy = 48.142790653852 + Exchange-Corr. energy = -8.926715938642 + Nuclear repulsion energy = 10.835610769239 + + Numeric. integr. density = 9.999999926562 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.38405992381110 3.533035395563796E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71662290537481 1.381604915499129E-003 + Line search: + step= 0.98 grad=-3.5D-01 hess= 1.7D-01 energy= -75.705541 mode=accept + new step= 0.98 predicted energy= -75.705541 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.93537756 0.98846689 -1.04632511 + 3 H 1.0000 0.40066555 -1.31635387 -0.14933675 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.8356107692 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3360431096 -0.3278869874 -1.1956618664 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -75.742253158383 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.935378 0.988467 -1.046325 -0.038213 -0.043248 0.043238 + 3 H 0.400666 -1.316354 -0.149337 -0.166410 0.553411 0.060876 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.38405992381110 3.533035395563796E-002 + spring forces : -0.243341457337961 0.799478436110078 + 9.069864634260326E-002 + spring deriv : -0.840599238110979 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71662290537481 1.381604915499129E-003 + spring forces : -9.057721738870381E-002 -9.571811879528423E-002 + 0.101320815898777 + spring deriv : -0.166229053748082 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.70554120 -1.8D-01 0.24607 0.09203 0.13083 0.30000 20.4 + + + Restricting large step in mode 1 eval= 6.8D-02 step= 6.5D-01 new= 3.0D-01 + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 + + + Total DFT energy = -75.715736933891 + One electron energy = -126.040873226346 + Coulomb energy = 48.282893776785 + Exchange-Corr. energy = -8.941355561406 + Nuclear repulsion energy = 10.983598077076 + + Numeric. integr. density = 9.999999282213 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.34619521619836 1.066998999806810E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71401078184853 9.815100400354258E-004 + Line search: + step= 1.00 grad=-1.9D-02 hess= 2.1D-02 energy= -75.704085 mode=bracket + new step= 0.46 predicted energy= -75.710034 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.93112011 0.98887656 -1.04773214 + 3 H 1.0000 0.31045670 -1.32161117 -0.04140987 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9389959680 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2415768137 -0.3327346054 -1.0891420192 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 + + + Total DFT energy = -75.725936039696 + One electron energy = -125.962221384128 + Coulomb energy = 48.234105421151 + Exchange-Corr. energy = -8.936816044748 + Nuclear repulsion energy = 10.938995968030 + + Numeric. integr. density = 10.000000001039 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.931120 0.988877 -1.047732 -0.040321 -0.034655 0.043848 + 3 H 0.310457 -1.321611 -0.041410 -0.153528 0.629069 0.025046 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.35821729431221 1.694626678517104E-002 + spring forces : -0.133071116289372 0.566482451767629 + 1.774952259238163E-002 + spring deriv : -0.582172943122077 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.71540204188659 1.186114471381689E-003 + spring forces : -8.360227295269503E-002 -8.878803834605095E-002 + 9.407249136403827E-002 + spring deriv : -0.154020418865921 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.70780366 -2.3D-03 0.06259 0.03608 0.04694 0.10793 20.8 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.5 + Time prior to 1st pass: 12.5 + + + Total DFT energy = -75.727625332643 + One electron energy = -126.001486224559 + Coulomb energy = 48.250840855065 + Exchange-Corr. energy = -8.938896035909 + Nuclear repulsion energy = 10.961916072760 + + Numeric. integr. density = 9.999999973899 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36200204779143 1.922126965165098E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70259453277859 3.365800169581217E-005 + Line search: + step= 1.00 grad=-1.6D-03 hess= 1.0D-03 energy= -75.708370 mode=downhill + new step= 0.78 predicted energy= -75.708419 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.91342412 0.98205845 -1.05334910 + 3 H 1.0000 0.32667350 -1.31979223 -0.06334435 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9572283705 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2400976134 -0.3377337790 -1.1166934468 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 + + + Total DFT energy = -75.727227340039 + One electron energy = -125.992826836041 + Coulomb energy = 48.246762148771 + Exchange-Corr. energy = -8.938391023259 + Nuclear repulsion energy = 10.957228370490 + + Numeric. integr. density = 9.999999985068 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.913424 0.982058 -1.053349 -0.043732 -0.041055 0.049313 + 3 H 0.326673 -1.319792 -0.063344 -0.157502 0.619645 0.033669 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36109500522788 1.866299831897344E-002 + spring forces : -0.146632813652740 0.592410617425787 + 2.843316199348745E-002 + spring deriv : -0.610950052278800 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70538169791851 1.448133624304360E-004 + spring forces : -2.882505816823142E-002 -3.099096192197432E-002 + 3.324069116846899E-002 + spring deriv : -5.381697918509287E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -75.70841953 -6.2D-04 0.02723 0.01278 0.01125 0.02193 21.6 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.8 + Time prior to 1st pass: 12.8 + + + Total DFT energy = -75.729544223935 + One electron energy = -125.967351208012 + Coulomb energy = 48.232770516287 + Exchange-Corr. energy = -8.936932788533 + Nuclear repulsion energy = 10.941969256323 + + Numeric. integr. density = 9.999999877087 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36436646248406 2.071520746355843E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70665254523920 2.212817907981830E-004 + Line search: + step= 1.00 grad=-2.9D-04 hess= 1.0D-04 energy= -75.708608 mode=downhill + new step= 1.42 predicted energy= -75.708626 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.91933991 0.97786069 -1.05502938 + 3 H 1.0000 0.34969851 -1.31693492 -0.09516853 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9349213032 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2690384170 -0.3390742291 -1.1501979154 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 + + + Total DFT energy = -75.730583062983 + One electron energy = -125.955014377655 + Coulomb energy = 48.225677612121 + Exchange-Corr. energy = -8.936167600631 + Nuclear repulsion energy = 10.934921303182 + + Numeric. integr. density = 9.999999832242 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.919340 0.977861 -1.055029 -0.042573 -0.042822 0.048410 + 3 H 0.349699 -1.316935 -0.095169 -0.162317 0.604797 0.045347 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36589299821788 2.170943607070503E-002 + spring forces : -0.168700501259508 0.635311773933923 + 4.591091580249380E-002 + spring deriv : -0.658929982178760 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70718610490793 2.582005187386733E-004 + spring forces : -3.869802473741791E-002 -4.116135606603007E-002 + 4.440963885240620E-002 + spring deriv : -7.186104907927149E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -75.70861543 -2.0D-04 0.03052 0.01057 0.01336 0.03182 22.0 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 13.0 + Time prior to 1st pass: 13.0 + + + Total DFT energy = -75.729833230088 + One electron energy = -125.961669346752 + Coulomb energy = 48.229009581051 + Exchange-Corr. energy = -8.936614853036 + Nuclear repulsion energy = 10.939441388648 + + Numeric. integr. density = 9.999999772977 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36461929840247 2.087826863013964E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70772901283204 2.986881967893128E-004 + Line search: + step= 1.00 grad=-5.4D-05 hess= 1.3D-05 energy= -75.708656 mode=downhill + new step= 2.06 predicted energy= -75.708671 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92279920 0.97493519 -1.05652864 + 3 H 1.0000 0.34899404 -1.31376017 -0.10388216 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9441586481 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2717932402 -0.3388249784 -1.1604108037 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 13.1 + Time prior to 1st pass: 13.1 + + + Total DFT energy = -75.729043150638 + One electron energy = -125.968001904439 + Coulomb energy = 48.231797626111 + Exchange-Corr. energy = -8.936997520445 + Nuclear repulsion energy = 10.944158648135 + + Numeric. integr. density = 9.999999714486 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.922799 0.974935 -1.056529 -0.042010 -0.042797 0.047819 + 3 H 0.348994 -1.313760 -0.103882 -0.163640 0.611810 0.049447 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36328798545311 2.002684551356636E-002 + spring forces : -0.162013674768488 0.609887533228996 + 4.822526590064769E-002 + spring deriv : -0.632879854531117 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70830611303064 3.449575683885886E-004 + spring forces : -4.486827282174578E-002 -4.740322506322989E-002 + 5.137045566636463E-002 + spring deriv : -8.306113030636997E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -75.70867135 -5.6D-05 0.00461 0.00235 0.00348 0.00871 22.4 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 13.2 + Time prior to 1st pass: 13.2 + + + Total DFT energy = -75.729239664362 + One electron energy = -125.967242335624 + Coulomb energy = 48.229714552345 + Exchange-Corr. energy = -8.936839394433 + Nuclear repulsion energy = 10.945127513350 + + Numeric. integr. density = 9.999999650087 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36361771961478 2.023607124492115E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70796611559358 3.172949882510351E-004 + Line search: + step= 1.00 grad=-2.5D-05 hess= 1.0D-05 energy= -75.708686 mode=downhill + new step= 1.23 predicted energy= -75.708687 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92327909 0.97183002 -1.05829279 + 3 H 1.0000 0.35585988 -1.31108722 -0.11886190 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9452684933 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2791389720 -0.3392571995 -1.1771546886 + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 + + + Total DFT energy = -75.729294811836 + One electron energy = -125.968620038739 + Coulomb energy = 48.231083211416 + Exchange-Corr. energy = -8.937026477861 + Nuclear repulsion energy = 10.945268493347 + + Numeric. integr. density = 9.999999638289 + + Total iterative time = 0.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.923279 0.971830 -1.058293 -0.041937 -0.044138 0.048069 + 3 H 0.355860 -1.311087 -0.118862 -0.165558 0.609947 0.055302 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36371335114771 2.029695557235596E-002 + spring forces : -0.166259466798056 0.612546327199618 + 5.553285677330253E-002 + spring deriv : -0.637133511477084 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70788802434473 3.111046403150831E-004 + spring forces : -4.264242066615771E-002 -4.488478609107634E-002 + 4.887814177718327E-002 + spring deriv : -7.888024344727684E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -75.70868675 -1.5D-05 0.00260 0.00100 0.00569 0.01498 22.7 + + + + NWChem DFT Module + ----------------- + + + Caching 1-el integrals + Time after variat. SCF: 13.4 + Time prior to 1st pass: 13.4 + + + Total DFT energy = -75.729148741438 + One electron energy = -125.969954634030 + Coulomb energy = 48.231270298411 + Exchange-Corr. energy = -8.937047070671 + Nuclear repulsion energy = 10.946582664851 + + Numeric. integr. density = 9.999999635046 + + Total iterative time = 0.1s + + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36350006051753 2.016128842865169E-002 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70775025151768 3.003319929362774E-004 + Line search: + step= 1.00 grad=-7.6D-07 hess= 3.9D-07 energy= -75.708687 mode=accept + new step= 1.00 predicted energy= -75.708687 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92304302 0.97168869 -1.05840616 + 3 H 1.0000 0.35547032 -1.31097831 -0.11878193 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465826649 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2785133376 -0.3392896116 -1.1771880836 + + + NWChem DFT Module + ----------------- + + + + The DFT is already converged + + Total DFT energy = -75.729148741438 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.923043 0.971689 -1.058406 -0.041989 -0.044185 0.048144 + 3 H 0.355470 -1.310978 -0.118782 -0.165562 0.610544 0.055332 + + adding spring # 1 + spring parameters (i,j,k,r0): 1 3 + 5.00000000000000 1.30000000000000 + spring length and energy : 1.36350006051753 2.016128842865169E-002 + spring forces : -0.165547385088943 0.610540506659829 + 5.531836576406154E-002 + spring deriv : -0.635000605175329 + adding spring # 2 + spring parameters (i,j,k,r0): 1 2 + 5.00000000000000 1.70000000000000 + spring length and energy : 1.70775025151768 3.003319929362774E-004 + spring forces : -4.189029119405446E-002 -4.409796908473278E-002 + 4.803345172902757E-002 + spring deriv : -7.750251517677054E-002 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -75.70868712 -3.7D-07 0.00011 0.00006 0.00017 0.00039 22.9 + ok ok ok ok + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -75.70868712 -3.7D-07 0.00011 0.00006 0.00017 0.00039 22.9 + ok ok ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.92304302 0.97168869 -1.05840616 + 3 H 1.0000 0.35547032 -1.31097831 -0.11878193 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 10.9465826649 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2785133376 -0.3392896116 -1.1771880836 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.70775 | 1.70775 + 3 H | 1 O | 1.36350 | 1.36350 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 110.62 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 1.8s wall: 3.2s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -14113,32 +13918,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.14e+04 1.14e+04 9.52e+04 1.47e+04 3.09e+04 0 0 0 -number of processes/call 1.95e+00 2.02e+00 2.29e+00 0.00e+00 0.00e+00 -bytes total: 6.06e+07 1.74e+07 2.52e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 2.53e+07 3.70e+06 1.34e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 66440 bytes - +calls: 9932 9932 1.88e+05 1.58e+04 7.63e+04 0 0 0 +number of processes/call 1.01e+00 1.07e+00 1.03e+00 0.00e+00 0.00e+00 +bytes total: 9.06e+07 2.20e+07 4.18e+07 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.93e+06 1.03e+06 1.85e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 105032 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block './h2o.grinfo.0', handle 65, address 0x30326810: + type of elements: char + number of elements: 1024 + address of client space: 0x30326864 + index for client space: 478372565 + total number of bytes: 1112 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 27 46 - current total bytes 0 0 - maximum total bytes 1454632 22510328 - maximum total K-bytes 1455 22511 + current number of blocks 1 0 + maximum number of blocks 28 46 + current total bytes 1112 0 + maximum total bytes 1947304 22510328 + maximum total K-bytes 1948 22511 maximum total M-bytes 2 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -14146,16 +13957,16 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, 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, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, + E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, @@ -14163,4 +13974,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 26.9s wall: 45.5s + Total times cpu: 13.6s wall: 22.9s