diff --git a/QA/tests/oniom2/oniom2.out b/QA/tests/oniom2/oniom2.out index bf2345612b..c5507a41ba 100644 --- a/QA/tests/oniom2/oniom2.out +++ b/QA/tests/oniom2/oniom2.out @@ -1,7 +1,5 @@ -HP-MPI licensed for ISV application. -All connections between all procs tested: SUCCESS - argument 1 = oniom2.nw - + argument 1 = /home/edo/park/nwchem-6.8/QA/tests/oniom2/oniom2.nw + ============================== echo of input deck ============================== @@ -58,26 +56,26 @@ task oniom freq - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2017 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 -------------- @@ -93,46 +91,48 @@ task oniom freq Job information --------------- - hostname = cu0login1 - program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem - date = Tue Nov 2 09:11:04 2010 + hostname = lagrange + program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Sep 13 19:43:55 2017 - compiled = Mon_Nov_01_15:59:31_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = oniom2.nw - prefix = oniom2. - data base = ./oniom2.db - status = startup - nproc = 1 - time left = -1s + compiled = Wed_Sep_13_17:54:28_2017 + source = /home/edo/park/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29434 + ga revision = N/A + input = /home/edo/park/nwchem-6.8/QA/tests/oniom2/oniom2.nw + prefix = oniom2. + data base = ./oniom2.db + status = startup + 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 = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -142,13 +142,13 @@ task oniom freq ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.25081180 1.25358432 0.00000000 @@ -158,14 +158,14 @@ task oniom freq 5 H 1.0000 -0.16128196 -1.72538860 -0.87992573 6 H 1.0000 1.26093179 -1.14425016 0.00000000 7 C 6.0000 0.17651894 -1.18416193 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 69.0478537839 @@ -173,27 +173,27 @@ task oniom freq ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 3 1.21719 @@ -217,8 +217,8 @@ task oniom freq 19 Torsion 2 3 7 4 -59.42125 20 Torsion 2 3 7 5 59.42125 21 Torsion 2 3 7 6 180.00000 - - + + XYZ format geometry ------------------- 7 @@ -230,7 +230,7 @@ task oniom freq H -0.16128196 -1.72538860 -0.87992573 H 1.26093179 -1.14425016 0.00000000 C 0.17651894 -1.18416193 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -277,7 +277,7 @@ task oniom freq 1 S 3.42525091E+00 0.154329 1 S 6.23913730E-01 0.535328 1 S 1.68855400E-01 0.444635 - + c (Carbon) ---------- Exponent Coefficients @@ -285,15 +285,15 @@ task oniom freq 1 S 7.16168370E+01 0.154329 1 S 1.30450960E+01 0.535328 1 S 3.53051220E+00 0.444635 - + 2 S 2.94124940E+00 -0.099967 2 S 6.83483100E-01 0.399513 2 S 2.22289900E-01 0.700115 - + 3 P 2.94124940E+00 0.155916 3 P 6.83483100E-01 0.607684 3 P 2.22289900E-01 0.391957 - + o (Oxygen) ---------- Exponent Coefficients @@ -301,15 +301,15 @@ task oniom freq 1 S 1.30709320E+02 0.154329 1 S 2.38088610E+01 0.535328 1 S 6.44360830E+00 0.444635 - + 2 S 5.03315130E+00 -0.099967 2 S 1.16959610E+00 0.399513 2 S 3.80389000E-01 0.700115 - + 3 P 5.03315130E+00 0.155916 3 P 1.16959610E+00 0.607684 3 P 3.80389000E-01 0.391957 - + Summary of "sto-3g" -> "" (cartesian) @@ -330,9 +330,9 @@ task oniom freq 1 S 1.92384000E+01 0.032828 1 S 2.89870000E+00 0.231204 1 S 6.53500000E-01 0.817226 - + 2 S 1.77600000E-01 1.000000 - + c (Carbon) ---------- Exponent Coefficients @@ -344,19 +344,19 @@ task oniom freq 1 S 1.41900000E+01 0.358866 1 S 5.14800000E+00 0.438632 1 S 1.96700000E+00 0.145918 - + 2 S 5.14800000E+00 -0.168367 2 S 4.96200000E-01 1.060091 - + 3 S 1.53300000E-01 1.000000 - + 4 P 1.81600000E+01 0.018539 4 P 3.98600000E+00 0.115436 4 P 1.14300000E+00 0.386188 4 P 3.59400000E-01 0.640114 - + 5 P 1.14600000E-01 1.000000 - + o (Oxygen) ---------- Exponent Coefficients @@ -368,19 +368,19 @@ task oniom freq 1 S 2.71800000E+01 0.355630 1 S 9.53200000E+00 0.461248 1 S 3.41400000E+00 0.140206 - + 2 S 9.53200000E+00 -0.154153 2 S 9.39800000E-01 1.056914 - + 3 S 2.84600000E-01 1.000000 - + 4 P 3.51800000E+01 0.019580 4 P 7.90400000E+00 0.124200 4 P 2.30500000E+00 0.394714 4 P 7.17100000E-01 0.627376 - + 5 P 2.13700000E-01 1.000000 - + Summary of "dunning" -> "" (cartesian) @@ -392,15 +392,15 @@ task oniom freq o SV (Dunning-Hay) 5 9 3s2p - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -424,30 +424,30 @@ task oniom freq Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.25081180 1.25358432 0.00000000 @@ -457,14 +457,14 @@ task oniom freq 5 H 1.0000 -0.16128196 -1.72538860 -0.87992573 6 H 1.0000 1.26093179 -1.14425016 0.00000000 7 C 6.0000 0.17651894 -1.18416193 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 69.0478537839 @@ -472,50 +472,50 @@ task oniom freq ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -528,21 +528,21 @@ task oniom freq output vectors = ./oniom2.lrmos use symmetry = T symmetry adapt = T + + + Forming initial guess at 1.1s - Forming initial guess at 0.6s - - - Starting SCF solution at 0.7s + Starting SCF solution at 1.1s Final RHF results ------------------ - Total SCF energy = -150.945992977050 - One-electron energy = -343.055936720126 - Two-electron energy = 123.062089959168 + Total SCF energy = -150.945992976880 + One-electron energy = -343.055936719897 + Two-electron energy = 123.062089959109 Nuclear repulsion energy = 69.047853783908 Time for solution = 0.1s @@ -550,7 +550,7 @@ task oniom freq NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -564,13 +564,13 @@ task oniom freq 5 H -0.304779 -3.260512 -1.662819 -0.000002 0.000002 0.000005 6 H 2.382816 -2.162319 0.000000 0.000000 0.000000 0.000000 7 C 0.333572 -2.237742 0.000000 0.000001 -0.000003 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -583,7 +583,7 @@ task oniom freq output vectors = ./oniom2.lmmos use symmetry = T symmetry adapt = T - + Forming initial guess at 1.2s @@ -595,17 +595,17 @@ task oniom freq Final RHF results ------------------ - Total SCF energy = -112.354098171735 - One-electron energy = -215.802976905551 - Two-electron energy = 72.338723203933 + Total SCF energy = -112.354098171616 + One-electron energy = -215.802976905476 + Two-electron energy = 72.338723203978 Nuclear repulsion energy = 31.110155529883 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -616,49 +616,60 @@ task oniom freq 2 H -2.868849 0.502998 0.000000 -0.001928 0.001981 0.000000 3 C -0.782928 0.442558 0.000000 0.012113 -0.013086 0.000000 4 H on 0.008671 -1.457774 0.000000 -0.006747 0.008049 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + Resetting Diis - Total DFT energy = -114.482430868689 - One electron energy = -216.937080254304 - Coulomb energy = 86.043879892078 - Exchange-Corr. energy = -14.699386036346 + Total DFT energy = -114.482430868498 + One electron energy = -216.936982783764 + Coulomb energy = 86.043771444943 + Exchange-Corr. energy = -14.699375059560 Nuclear repulsion energy = 31.110155529883 - Numeric. integr. density = 15.999999958458 + Numeric. integr. density = 15.999999958539 - Total iterative time = 2.2s + Total iterative time = 0.3s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.473966 2.368931 0.000000 -0.023024 -0.028309 0.000000 - 2 H -2.868849 0.502998 0.000000 0.003491 -0.000059 0.000000 - 3 C -0.782928 0.442558 0.000000 0.028035 0.018929 0.000000 + 1 O 0.473966 2.368931 0.000000 -0.023024 -0.028308 0.000000 + 2 H -2.868849 0.502998 0.000000 0.003491 -0.000058 0.000000 + 3 C -0.782928 0.442558 0.000000 0.028034 0.018929 0.000000 4 H on 0.008671 -1.457774 0.000000 -0.008501 0.009438 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.945992977050 - + HIGH + MODEL -114.482430868689 - - LOW + MODEL -112.354098171735 + + + LOW + REAL -150.945992976880 + + HIGH + MODEL -114.482430868498 + - LOW + MODEL -112.354098171616 ------------ - = ONIOM2 -153.074325674004 + = ONIOM2 -153.074325673762 @@ -666,427 +677,18 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.473966 2.368931 0.000000 -0.019591 -0.031369 0.000000 + 1 O 0.473966 2.368931 0.000000 -0.019591 -0.031368 0.000000 2 H -2.868849 0.502998 0.000000 0.005421 -0.002041 0.000000 - 3 C -0.782928 0.442558 0.000000 0.015416 0.032424 0.000000 + 3 C -0.782928 0.442558 0.000000 0.015415 0.032423 0.000000 4 H -0.304779 -3.260512 1.662819 -0.000002 0.000002 -0.000005 5 H -0.304779 -3.260512 -1.662819 -0.000002 0.000002 0.000005 6 H 2.382816 -2.162319 0.000000 0.000000 0.000000 0.000000 7 C 0.333572 -2.237742 0.000000 -0.001242 0.000981 0.000000 - + @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -153.07432567 0.0D+00 0.03698 0.00817 0.00000 0.00000 5.6 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.21719 -0.03698 - 2 Stretch 2 3 1.10428 -0.00548 - 3 Stretch 3 7 1.53649 -0.00139 - 4 Stretch 4 7 1.08688 0.00000 - 5 Stretch 5 7 1.08688 0.00000 - 6 Stretch 6 7 1.08515 0.00000 - 7 Bend 1 3 2 121.46341 0.00099 - 8 Bend 1 3 7 124.26233 0.00010 - 9 Bend 2 3 7 114.27425 -0.00109 - 10 Bend 3 7 4 109.88695 0.00000 - 11 Bend 3 7 5 109.88695 0.00000 - 12 Bend 3 7 6 110.50675 0.00000 - 13 Bend 4 7 5 108.11173 0.00000 - 14 Bend 4 7 6 109.20226 0.00000 - 15 Bend 5 7 6 109.20226 0.00000 - 16 Torsion 1 3 7 4 120.57875 0.00000 - 17 Torsion 1 3 7 5 -120.57875 0.00000 - 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.42125 0.00000 - 20 Torsion 2 3 7 5 59.42125 0.00000 - 21 Torsion 2 3 7 6 180.00000 0.00000 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos - use symmetry = T - symmetry adapt = T - - - Forming initial guess at 6.4s - - - Starting SCF solution at 6.4s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.943489170259 - One-electron energy = -341.477837172068 - Two-electron energy = 122.350208779034 - Nuclear repulsion energy = 68.184139222776 - - Time for solution = 0.1s - - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos - use symmetry = T - symmetry adapt = T - - - Forming initial guess at 6.6s - - - Starting SCF solution at 6.6s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.351489077797 - One-electron energy = -214.569469328291 - Two-electron energy = 71.801912825887 - Nuclear repulsion energy = 30.416067424607 - - Time for solution = 0.0s - - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 4.3 - Time prior to 1st pass: 4.3 - - - Total DFT energy = -114.483045675804 - One electron energy = -215.627601305871 - Coulomb energy = 85.394833168159 - Exchange-Corr. energy = -14.666344962700 - Nuclear repulsion energy = 30.416067424607 - - Numeric. integr. density = 15.999999977025 - - Total iterative time = 2.1s - - - ONIOM summary - ------------- - - + LOW + REAL -150.943489170259 - + HIGH + MODEL -114.483045675804 - - LOW + MODEL -112.351489077797 - ------------ - = ONIOM2 -153.075045768265 - - Line search: - step= 1.00 grad=-2.6D-03 hess= 1.9D-03 energy= -153.075046 mode=downhill - new step= 0.69 predicted energy= -153.075234 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.25957890 1.27125149 0.00000000 - 2 H 1.0000 -1.52708671 0.26778255 0.00000000 - 3 C 6.0000 -0.41752489 0.23019862 0.00000000 - 4 H 1.0000 -0.15983426 -1.73013782 0.87993157 - 5 H 1.0000 -0.15983426 -1.73013782 -0.87993157 - 6 H 1.0000 1.26114427 -1.14599956 0.00000000 - 7 C 6.0000 0.17681842 -1.18819594 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - C 12.000000 - - - Effective nuclear repulsion energy (a.u.) 68.4499966034 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0884039790 0.1578589609 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 6 - - Symmetry unique atoms - - 1 2 3 4 6 7 - - NWChem ONIOM Module - ------------------- - - - Theory - ------ - high theory=dft basis="dunning" - low theory=scf basis="sto-3g" - - Vectors - ------- - High-model ./oniom2.hmmos - Low-real ./oniom2.lrmos - Low-model ./oniom2.lmmos - - Geometry - -------- - real 7 atoms with charge 0.0000 - model 3 atoms with charge 0.0000 - Bonds between model and real/intermediate - 3 7 0.71 "H oniom" - - Making model geometry - - ONIOM LOW+REAL - -------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 19 - atoms = 7 - closed shells = 12 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos - use symmetry = T - symmetry adapt = T - - - Forming initial guess at 10.3s - - - Starting SCF solution at 10.3s - - - - Final RHF results - ------------------ - - Total SCF energy = -150.944785161294 - One-electron energy = -341.964951833907 - Two-electron energy = 122.570170069184 - Nuclear repulsion energy = 68.449996603429 - - Time for solution = 0.1s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.490533 2.402317 0.000000 0.026386 0.041312 0.000000 - 2 H -2.885775 0.506036 0.000000 -0.006115 0.000005 0.000000 - 3 C -0.789008 0.435012 0.000000 -0.020906 -0.038544 0.000000 - 4 H -0.302043 -3.269486 1.662830 0.000049 0.000015 -0.000138 - 5 H -0.302043 -3.269486 -1.662830 0.000049 0.000015 0.000138 - 6 H 2.383217 -2.165625 0.000000 -0.000064 -0.000024 0.000000 - 7 C 0.334138 -2.245365 0.000000 0.000600 -0.002780 0.000000 - - ONIOM LOW+MODEL - --------------- - NWChem SCF Module - ----------------- - - - - ao basis = "sto-3g" - functions = 12 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos - use symmetry = T - symmetry adapt = T - - - Forming initial guess at 10.8s - - - Starting SCF solution at 10.8s - - - - Final RHF results - ------------------ - - Total SCF energy = -112.352822798101 - One-electron energy = -214.949478249586 - Two-electron energy = 71.967489614953 - Nuclear repulsion energy = 30.629165836532 - - Time for solution = 0.0s - - - NWChem Gradients Module - ----------------------- - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.490533 2.402317 0.000000 0.023394 0.044678 0.000000 - 2 H -2.885775 0.506036 0.000000 -0.008137 0.001981 0.000000 - 3 C -0.789008 0.435012 0.000000 -0.008834 -0.052486 0.000000 - 4 H on 0.007303 -1.465375 0.000000 -0.006423 0.005826 0.000000 - - ONIOM HIGH+MODEL - ---------------- - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 - - - Total DFT energy = -114.483250095223 - One electron energy = -216.030568922636 - Coulomb energy = 85.594588981320 - Exchange-Corr. energy = -14.676435990439 - Nuclear repulsion energy = 30.629165836532 - - Numeric. integr. density = 15.999999980004 - - Total iterative time = 1.9s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.490533 2.402317 0.000000 -0.002344 0.003726 0.000000 - 2 H -2.885775 0.506036 0.000000 -0.001483 -0.000271 0.000000 - 3 C -0.789008 0.435012 0.000000 0.012165 -0.010733 0.000000 - 4 H on 0.007303 -1.465375 0.000000 -0.008339 0.007278 0.000000 - - ONIOM summary - ------------- - - + LOW + REAL -150.944785161294 - + HIGH + MODEL -114.483250095223 - - LOW + MODEL -112.352822798101 - ------------ - = ONIOM2 -153.075212458416 - - - - ONIOM ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.490533 2.402317 0.000000 0.000648 0.000360 0.000000 - 2 H -2.885775 0.506036 0.000000 0.000540 -0.002247 0.000000 - 3 C -0.789008 0.435012 0.000000 -0.000465 0.003632 0.000000 - 4 H -0.302043 -3.269486 1.662830 0.000049 0.000015 -0.000138 - 5 H -0.302043 -3.269486 -1.662830 0.000049 0.000015 0.000138 - 6 H 2.383217 -2.165625 0.000000 -0.000064 -0.000024 0.000000 - 7 C 0.334138 -2.245365 0.000000 -0.000758 -0.001751 0.000000 - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -153.07521246 -8.9D-04 0.00151 0.00054 0.00982 0.03342 14.7 +@ 0 -153.07432567 0.0D+00 0.03698 0.00817 0.00000 0.00000 1.8 @@ -1095,61 +697,61 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.24188 0.00065 - 2 Stretch 2 3 1.11020 -0.00062 - 3 Stretch 3 7 1.53788 0.00133 - 4 Stretch 4 7 1.08688 -0.00013 - 5 Stretch 5 7 1.08688 -0.00013 - 6 Stretch 6 7 1.08515 -0.00006 - 7 Bend 1 3 2 121.10007 0.00097 - 8 Bend 1 3 7 124.22499 0.00054 - 9 Bend 2 3 7 114.67495 -0.00151 - 10 Bend 3 7 4 109.88744 0.00003 - 11 Bend 3 7 5 109.88744 0.00003 - 12 Bend 3 7 6 110.50639 0.00001 - 13 Bend 4 7 5 108.11207 -0.00004 - 14 Bend 4 7 6 109.20179 -0.00002 - 15 Bend 5 7 6 109.20179 -0.00002 - 16 Torsion 1 3 7 4 120.57823 0.00000 - 17 Torsion 1 3 7 5 -120.57823 0.00000 - 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.42177 0.00000 - 20 Torsion 2 3 7 5 59.42177 0.00000 - 21 Torsion 2 3 7 6 180.00000 0.00000 - + 1 Stretch 1 3 1.21719 -0.03698 + 2 Stretch 2 3 1.10428 -0.00548 + 3 Stretch 3 7 1.53649 -0.00139 + 4 Stretch 4 7 1.08688 -0.00000 + 5 Stretch 5 7 1.08688 -0.00000 + 6 Stretch 6 7 1.08515 0.00000 + 7 Bend 1 3 2 121.46341 0.00099 + 8 Bend 1 3 7 124.26233 0.00010 + 9 Bend 2 3 7 114.27425 -0.00109 + 10 Bend 3 7 4 109.88695 -0.00000 + 11 Bend 3 7 5 109.88695 -0.00000 + 12 Bend 3 7 6 110.50675 0.00000 + 13 Bend 4 7 5 108.11173 -0.00000 + 14 Bend 4 7 6 109.20226 0.00000 + 15 Bend 5 7 6 109.20226 0.00000 + 16 Torsion 1 3 7 4 120.57875 0.00000 + 17 Torsion 1 3 7 5 -120.57875 -0.00000 + 18 Torsion 1 3 7 6 0.00000 -0.00000 + 19 Torsion 2 3 7 4 -59.42125 0.00000 + 20 Torsion 2 3 7 5 59.42125 -0.00000 + 21 Torsion 2 3 7 6 180.00000 -0.00000 + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1158,26 +760,26 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 1.8s - Forming initial guess at 15.5s - - - Starting SCF solution at 15.5s + Starting SCF solution at 1.8s Final RHF results ------------------ - Total SCF energy = -150.944736345532 - One-electron energy = -342.035324974543 - Two-electron energy = 122.607721540370 - Nuclear repulsion energy = 68.482867088641 + Total SCF energy = -150.943489253953 + One-electron energy = -341.477859611232 + Two-electron energy = 122.350218759171 + Nuclear repulsion energy = 68.184151598108 Time for solution = 0.1s @@ -1186,8 +788,8 @@ task oniom freq --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1196,144 +798,154 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 1.9s - Forming initial guess at 15.9s - - - Starting SCF solution at 15.9s + Starting SCF solution at 1.9s Final RHF results ------------------ - Total SCF energy = -112.352732793256 - One-electron energy = -214.959179996230 - Two-electron energy = 71.974569313330 - Nuclear repulsion energy = 30.631877889645 + Total SCF energy = -112.351489164048 + One-electron energy = -214.569489537906 + Two-electron energy = 71.801921779203 + Nuclear repulsion energy = 30.416078594655 Time for solution = 0.0s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 10.3 - Time prior to 1st pass: 10.3 + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 - Total DFT energy = -114.483252462734 - One electron energy = -216.039204492737 - Coulomb energy = 85.600637895480 - Exchange-Corr. energy = -14.676563755122 - Nuclear repulsion energy = 30.631877889645 + Total DFT energy = -114.483045695855 + One electron energy = -215.627622386285 + Coulomb energy = 85.394843514159 + Exchange-Corr. energy = -14.666345418384 + Nuclear repulsion energy = 30.416078594655 - Numeric. integr. density = 15.999999978249 + Numeric. integr. density = 15.999999977013 - Total iterative time = 1.9s + Total iterative time = 0.3s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + ONIOM summary ------------- - - + LOW + REAL -150.944736345532 - + HIGH + MODEL -114.483252462734 - - LOW + MODEL -112.352732793256 + + + LOW + REAL -150.943489253953 + + HIGH + MODEL -114.483045695855 + - LOW + MODEL -112.351489164048 ------------ - = ONIOM2 -153.075256015010 + = ONIOM2 -153.075045785759 Line search: - step= 1.00 grad=-6.9D-05 hess= 2.5D-05 energy= -153.075256 mode=downhill - new step= 1.37 predicted energy= -153.075259 + step= 1.00 grad=-2.6D-03 hess= 1.9D-03 energy= -153.075046 mode=downhill + new step= 0.69 predicted energy= -153.075234 -------- - Step 2 + Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.25949864 1.26442025 0.00000000 - 2 H 1.0000 -1.53119983 0.28016498 0.00000000 - 3 C 6.0000 -0.42074951 0.22498787 0.00000000 - 4 H 1.0000 -0.15709883 -1.73174915 0.88033507 - 5 H 1.0000 -0.15709883 -1.73174915 -0.88033507 - 6 H 1.0000 1.26210079 -1.14249570 0.00000000 - 7 C 6.0000 0.17780905 -1.18881760 0.00000000 - + 1 O 8.0000 0.25957894 1.27125165 0.00000000 + 2 H 1.0000 -1.52708688 0.26778256 0.00000000 + 3 C 6.0000 -0.41752485 0.23019866 0.00000000 + 4 H 1.0000 -0.15983425 -1.73013786 0.87993157 + 5 H 1.0000 -0.15983425 -1.73013786 -0.87993157 + 6 H 1.0000 1.26114430 -1.14599964 0.00000000 + 7 C 6.0000 0.17681845 -1.18819599 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 + - - Effective nuclear repulsion energy (a.u.) 68.4950967733 + Effective nuclear repulsion energy (a.u.) 68.4499921448 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0662342417 0.0123864764 0.0000000000 - + 0.0884052470 0.1578609314 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1342,34 +954,463 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 2.3s - Forming initial guess at 19.4s - - - Starting SCF solution at 19.4s + Starting SCF solution at 2.3s Final RHF results ------------------ - Total SCF energy = -150.944702493460 - One-electron energy = -342.061494767229 - Two-electron energy = 122.621695500464 - Nuclear repulsion energy = 68.495096773304 + Total SCF energy = -150.944785149584 + One-electron energy = -341.964943515562 + Two-electron energy = 122.570166221173 + Nuclear repulsion energy = 68.449992144805 Time for solution = 0.1s NWChem Gradients Module ----------------------- + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.490533 2.402317 0.000000 0.026386 0.041312 0.000000 + 2 H -2.885776 0.506036 0.000000 -0.006115 0.000005 0.000000 + 3 C -0.789008 0.435012 0.000000 -0.020906 -0.038544 0.000000 + 4 H -0.302043 -3.269486 1.662830 0.000049 0.000015 -0.000138 + 5 H -0.302043 -3.269486 -1.662830 0.000049 0.000015 0.000138 + 6 H 2.383217 -2.165625 0.000000 -0.000064 -0.000024 0.000000 + 7 C 0.334138 -2.245365 0.000000 0.000600 -0.002780 0.000000 + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = T + symmetry adapt = T + + + Forming initial guess at 2.4s + + + Starting SCF solution at 2.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352822786126 + One-electron energy = -214.949473584497 + Two-electron energy = 71.967487666550 + Nuclear repulsion energy = 30.629163131821 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.490533 2.402317 0.000000 0.023394 0.044678 0.000000 + 2 H -2.885776 0.506036 0.000000 -0.008138 0.001981 0.000000 + 3 C -0.789008 0.435012 0.000000 -0.008833 -0.052486 0.000000 + 4 H on 0.007303 -1.465375 0.000000 -0.006423 0.005826 0.000000 + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + + + Total DFT energy = -114.483250094502 + One electron energy = -216.030563764862 + Coulomb energy = 85.594586351139 + Exchange-Corr. energy = -14.676435812599 + Nuclear repulsion energy = 30.629163131821 + + Numeric. integr. density = 15.999999979970 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.490533 2.402317 0.000000 -0.002344 0.003726 0.000000 + 2 H -2.885776 0.506036 0.000000 -0.001483 -0.000271 0.000000 + 3 C -0.789008 0.435012 0.000000 0.012165 -0.010733 0.000000 + 4 H on 0.007303 -1.465375 0.000000 -0.008339 0.007278 0.000000 + + ONIOM summary + ------------- + + + LOW + REAL -150.944785149584 + + HIGH + MODEL -114.483250094502 + - LOW + MODEL -112.352822786126 + ------------ + = ONIOM2 -153.075212457960 + + + + ONIOM ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.490533 2.402317 0.000000 0.000648 0.000360 0.000000 + 2 H -2.885776 0.506036 0.000000 0.000539 -0.002247 0.000000 + 3 C -0.789008 0.435012 0.000000 -0.000465 0.003631 0.000000 + 4 H -0.302043 -3.269486 1.662830 0.000049 0.000015 -0.000138 + 5 H -0.302043 -3.269486 -1.662830 0.000049 0.000015 0.000138 + 6 H 2.383217 -2.165625 0.000000 -0.000064 -0.000024 0.000000 + 7 C 0.334138 -2.245365 0.000000 -0.000758 -0.001751 0.000000 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -153.07521246 -8.9D-04 0.00151 0.00054 0.00982 0.03342 2.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.24188 0.00066 + 2 Stretch 2 3 1.11020 -0.00062 + 3 Stretch 3 7 1.53788 0.00133 + 4 Stretch 4 7 1.08688 -0.00013 + 5 Stretch 5 7 1.08688 -0.00013 + 6 Stretch 6 7 1.08515 -0.00006 + 7 Bend 1 3 2 121.10007 0.00097 + 8 Bend 1 3 7 124.22499 0.00054 + 9 Bend 2 3 7 114.67494 -0.00151 + 10 Bend 3 7 4 109.88744 0.00003 + 11 Bend 3 7 5 109.88744 0.00003 + 12 Bend 3 7 6 110.50639 0.00001 + 13 Bend 4 7 5 108.11207 -0.00004 + 14 Bend 4 7 6 109.20179 -0.00002 + 15 Bend 5 7 6 109.20179 -0.00002 + 16 Torsion 1 3 7 4 120.57823 0.00000 + 17 Torsion 1 3 7 5 -120.57823 -0.00000 + 18 Torsion 1 3 7 6 0.00000 0.00000 + 19 Torsion 2 3 7 4 -59.42177 0.00000 + 20 Torsion 2 3 7 5 59.42177 -0.00000 + 21 Torsion 2 3 7 6 180.00000 -0.00000 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = T + symmetry adapt = T + + + Forming initial guess at 2.9s + + + Starting SCF solution at 2.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944736345706 + One-electron energy = -342.035324504432 + Two-electron energy = 122.607721336638 + Nuclear repulsion energy = 68.482866822088 + + Time for solution = 0.1s + + + ONIOM LOW+MODEL + --------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 12 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = T + symmetry adapt = T + + + Forming initial guess at 3.0s + + + Starting SCF solution at 3.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -112.352732793797 + One-electron energy = -214.959179961372 + Two-electron energy = 71.974569369407 + Nuclear repulsion energy = 30.631877798168 + + Time for solution = 0.1s + + + ONIOM HIGH+MODEL + ---------------- + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 + + + Total DFT energy = -114.483252462821 + One electron energy = -216.039204302693 + Coulomb energy = 85.600637783002 + Exchange-Corr. energy = -14.676563741298 + Nuclear repulsion energy = 30.631877798168 + + Numeric. integr. density = 15.999999978319 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + + ONIOM summary + ------------- + + + LOW + REAL -150.944736345706 + + HIGH + MODEL -114.483252462821 + - LOW + MODEL -112.352732793797 + ------------ + = ONIOM2 -153.075256014730 + + Line search: + step= 1.00 grad=-6.9D-05 hess= 2.5D-05 energy= -153.075256 mode=downhill + new step= 1.37 predicted energy= -153.075259 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.25949865 1.26442015 0.00000000 + 2 H 1.0000 -1.53119984 0.28016501 0.00000000 + 3 C 6.0000 -0.42074953 0.22498784 0.00000000 + 4 H 1.0000 -0.15709883 -1.73174912 0.88033508 + 5 H 1.0000 -0.15709883 -1.73174912 -0.88033508 + 6 H 1.0000 1.26210080 -1.14249566 0.00000000 + 7 C 6.0000 0.17780905 -1.18881759 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 68.4950984324 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0662341739 0.0123849994 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 6 + + Symmetry unique atoms + + 1 2 3 4 6 7 + + NWChem ONIOM Module + ------------------- + + + Theory + ------ + high theory=dft basis="dunning" + low theory=scf basis="sto-3g" + + Vectors + ------- + High-model ./oniom2.hmmos + Low-real ./oniom2.lrmos + Low-model ./oniom2.lmmos + + Geometry + -------- + real 7 atoms with charge 0.0000 + model 3 atoms with charge 0.0000 + Bonds between model and real/intermediate + 3 7 0.71 "H oniom" + + Making model geometry + + ONIOM LOW+REAL + -------------- + NWChem SCF Module + ----------------- + + + + ao basis = "sto-3g" + functions = 19 + atoms = 7 + closed shells = 12 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./oniom2.movecs + use symmetry = T + symmetry adapt = T + + + Forming initial guess at 3.3s + + + Starting SCF solution at 3.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -150.944702497004 + One-electron energy = -342.061497918740 + Two-electron energy = 122.621696989347 + Nuclear repulsion energy = 68.495098432389 + + Time for solution = 0.1s + + + NWChem Gradients Module + ----------------------- + + RHF ENERGY GRADIENTS @@ -1381,14 +1422,14 @@ task oniom freq 4 H -0.296874 -3.272531 1.663592 -0.000145 0.000184 0.000134 5 H -0.296874 -3.272531 -1.663592 -0.000145 0.000184 -0.000134 6 H 2.385025 -2.159004 0.000000 0.000140 -0.000312 0.000000 - 7 C 0.336010 -2.246540 0.000000 0.002100 -0.000564 0.000000 - + 7 C 0.336010 -2.246539 0.000000 0.002100 -0.000564 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1397,33 +1438,33 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 3.5s - Forming initial guess at 20.0s - - - Starting SCF solution at 20.0s + Starting SCF solution at 3.5s Final RHF results ------------------ - Total SCF energy = -112.352685078823 - One-electron energy = -214.962830086598 - Two-electron energy = 71.977233096217 - Nuclear repulsion energy = 30.632911911558 + Total SCF energy = -112.352685082572 + One-electron energy = -214.962831852984 + Two-electron energy = 71.977233955095 + Nuclear repulsion energy = 30.632912815317 - Time for solution = 0.0s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -1434,30 +1475,40 @@ task oniom freq 2 H -2.893548 0.529435 0.000000 -0.009417 0.004817 0.000000 3 C -0.795101 0.425165 0.000000 -0.008174 -0.057293 0.000000 4 H on 0.006857 -1.469073 0.000000 -0.005170 0.007915 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 12.8 - Time prior to 1st pass: 12.8 + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Total DFT energy = -114.483242023899 - One electron energy = -216.042368860991 - Coulomb energy = 85.602818409124 - Exchange-Corr. energy = -14.676603483590 - Nuclear repulsion energy = 30.632911911558 + Total DFT energy = -114.483242023922 + One electron energy = -216.042370620815 + Coulomb energy = 85.602819315056 + Exchange-Corr. energy = -14.676603533481 + Nuclear repulsion energy = 30.632912815317 - Numeric. integr. density = 15.999999977797 + Numeric. integr. density = 15.999999977703 - Total iterative time = 1.6s + Total iterative time = 0.2s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + DFT ENERGY GRADIENTS @@ -1468,15 +1519,15 @@ task oniom freq 2 H -2.893548 0.529435 0.000000 -0.002546 0.001896 0.000000 3 C -0.795101 0.425165 0.000000 0.012931 -0.014091 0.000000 4 H on 0.006857 -1.469073 0.000000 -0.007298 0.008692 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944702493460 - + HIGH + MODEL -114.483242023899 - - LOW + MODEL -112.352685078823 + + + LOW + REAL -150.944702497004 + + HIGH + MODEL -114.483242023922 + - LOW + MODEL -112.352685082572 ------------ - = ONIOM2 -153.075259438537 + = ONIOM2 -153.075259438354 @@ -1490,12 +1541,12 @@ task oniom freq 4 H -0.296874 -3.272531 1.663592 -0.000145 0.000184 0.000134 5 H -0.296874 -3.272531 -1.663592 -0.000145 0.000184 -0.000134 6 H 2.385025 -2.159004 0.000000 0.000140 -0.000312 0.000000 - 7 C 0.336010 -2.246540 0.000000 0.000592 -0.000012 0.000000 - + 7 C 0.336010 -2.246539 0.000000 0.000592 -0.000012 0.000000 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -153.07525944 -4.7D-05 0.00050 0.00016 0.00701 0.02339 23.5 +@ 2 -153.07525944 -4.7D-05 0.00050 0.00016 0.00701 0.02339 3.9 ok @@ -1504,18 +1555,18 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24224 -0.00011 2 Stretch 2 3 1.11182 0.00050 3 Stretch 3 7 1.53529 0.00013 - 4 Stretch 4 7 1.08716 0.00006 - 5 Stretch 5 7 1.08716 0.00006 + 4 Stretch 4 7 1.08717 0.00006 + 5 Stretch 5 7 1.08717 0.00006 6 Stretch 6 7 1.08528 0.00013 7 Bend 1 3 2 120.35779 0.00005 - 8 Bend 1 3 7 123.85139 -0.00004 - 9 Bend 2 3 7 115.79082 -0.00001 + 8 Bend 1 3 7 123.85138 -0.00004 + 9 Bend 2 3 7 115.79083 -0.00001 10 Bend 3 7 4 109.86368 -0.00022 11 Bend 3 7 5 109.86368 -0.00022 12 Bend 3 7 6 110.49996 0.00033 @@ -1528,37 +1579,37 @@ task oniom freq 19 Torsion 2 3 7 4 -59.42657 0.00005 20 Torsion 2 3 7 5 59.42657 -0.00005 21 Torsion 2 3 7 6 180.00000 0.00000 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1567,26 +1618,26 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 3.9s - Forming initial guess at 24.3s - - - Starting SCF solution at 24.3s + Starting SCF solution at 3.9s Final RHF results ------------------ - Total SCF energy = -150.944696209162 - One-electron energy = -342.074747188226 - Two-electron energy = 122.627887112260 - Nuclear repulsion energy = 68.502163866804 + Total SCF energy = -150.944696213375 + One-electron energy = -342.074749012770 + Two-electron energy = 122.627887950231 + Nuclear repulsion energy = 68.502164849165 Time for solution = 0.1s @@ -1595,8 +1646,8 @@ task oniom freq --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1605,61 +1656,71 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 4.0s - Forming initial guess at 24.6s - - - Starting SCF solution at 24.6s + Starting SCF solution at 4.0s Final RHF results ------------------ - Total SCF energy = -112.352669177351 - One-electron energy = -214.965989102000 - Two-electron energy = 71.978813697487 - Nuclear repulsion energy = 30.634506227162 + Total SCF energy = -112.352669181715 + One-electron energy = -214.965990764631 + Two-electron energy = 71.978814537666 + Nuclear repulsion energy = 30.634507045250 - Time for solution = 0.0s + Time for solution = 0.1s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 15.8 - Time prior to 1st pass: 15.8 + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 - Total DFT energy = -114.483235294426 - One electron energy = -216.045821329201 - Coulomb energy = 85.604949770326 - Exchange-Corr. energy = -14.676869962713 - Nuclear repulsion energy = 30.634506227162 + Total DFT energy = -114.483235294417 + One electron energy = -216.045822870940 + Coulomb energy = 85.604950532466 + Exchange-Corr. energy = -14.676870001194 + Nuclear repulsion energy = 30.634507045250 - Numeric. integr. density = 15.999999976387 + Numeric. integr. density = 15.999999976274 - Total iterative time = 1.6s + Total iterative time = 0.2s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + ONIOM summary ------------- - - + LOW + REAL -150.944696209162 - + HIGH + MODEL -114.483235294426 - - LOW + MODEL -112.352669177351 + + + LOW + REAL -150.944696213375 + + HIGH + MODEL -114.483235294417 + - LOW + MODEL -112.352669181715 ------------ - = ONIOM2 -153.075262326237 + = ONIOM2 -153.075262326076 Line search: step= 1.00 grad=-5.4D-06 hess= 2.5D-06 energy= -153.075262 mode=accept @@ -1668,81 +1729,81 @@ task oniom freq -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.26000677 1.26390509 0.00000000 - 2 H 1.0000 -1.53053222 0.28183164 0.00000000 - 3 C 6.0000 -0.42086513 0.22472541 0.00000000 + 1 O 8.0000 0.26000676 1.26390506 0.00000000 + 2 H 1.0000 -1.53053220 0.28183163 0.00000000 + 3 C 6.0000 -0.42086512 0.22472542 0.00000000 4 H 1.0000 -0.15652123 -1.73344448 0.87992282 5 H 1.0000 -0.15652123 -1.73344448 -0.87992282 - 6 H 1.0000 1.26083488 -1.13975132 0.00000000 - 7 C 6.0000 0.17685963 -1.18906033 0.00000000 - + 6 H 1.0000 1.26083487 -1.13975132 0.00000000 + 7 C 6.0000 0.17685963 -1.18906032 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 + - - Effective nuclear repulsion energy (a.u.) 68.5021638668 + Effective nuclear repulsion energy (a.u.) 68.5021648492 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0628926240 0.0007984414 0.0000000000 - + 0.0628924935 0.0007983501 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1751,33 +1812,33 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 4.3s - Forming initial guess at 27.8s - - - Starting SCF solution at 27.8s + Starting SCF solution at 4.3s Final RHF results ------------------ - Total SCF energy = -150.944696208213 - One-electron energy = -342.074747188226 - Two-electron energy = 122.627887113209 - Nuclear repulsion energy = 68.502163866804 + Total SCF energy = -150.944696213374 + One-electron energy = -342.074749012770 + Two-electron energy = 122.627887950231 + Nuclear repulsion energy = 68.502164849165 Time for solution = 0.1s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -1785,19 +1846,19 @@ task oniom freq atom coordinates gradient x y z x y z 1 O 0.491342 2.388434 0.000000 0.025778 0.041133 0.000000 - 2 H -2.892287 0.532585 0.000000 -0.006791 0.003015 0.000000 + 2 H -2.892286 0.532585 0.000000 -0.006791 0.003015 0.000000 3 C -0.795320 0.424669 0.000000 -0.020489 -0.043623 0.000000 4 H -0.295782 -3.275735 1.662813 -0.000066 -0.000014 -0.000031 5 H -0.295782 -3.275735 -1.662813 -0.000066 -0.000014 0.000031 6 H 2.382632 -2.153818 0.000000 -0.000076 -0.000011 0.000000 7 C 0.334216 -2.246998 0.000000 0.001712 -0.000485 0.000000 - + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -1806,33 +1867,33 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 4.5s - Forming initial guess at 28.3s - - - Starting SCF solution at 28.3s + Starting SCF solution at 4.5s Final RHF results ------------------ - Total SCF energy = -112.352669177351 - One-electron energy = -214.965989102000 - Two-electron energy = 71.978813697487 - Nuclear repulsion energy = 30.634506227162 + Total SCF energy = -112.352669181715 + One-electron energy = -214.965990764631 + Two-electron energy = 71.978814537666 + Nuclear repulsion energy = 30.634507045250 - Time for solution = 0.0s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -1840,33 +1901,43 @@ task oniom freq atom coordinates gradient x y z x y z 1 O 0.491342 2.388434 0.000000 0.022745 0.044714 0.000000 - 2 H -2.892287 0.532585 0.000000 -0.008849 0.005017 0.000000 + 2 H -2.892286 0.532585 0.000000 -0.008849 0.005017 0.000000 3 C -0.795320 0.424669 0.000000 -0.008722 -0.057848 0.000000 4 H on 0.005521 -1.469543 0.000000 -0.005174 0.008117 0.000000 - + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 18.0 - Time prior to 1st pass: 18.0 + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Total DFT energy = -114.483235294456 - One electron energy = -216.045822347268 - Coulomb energy = 85.604951415648 - Exchange-Corr. energy = -14.676870589998 - Nuclear repulsion energy = 30.634506227162 + Total DFT energy = -114.483235294448 + One electron energy = -216.045823888293 + Coulomb energy = 85.604952176973 + Exchange-Corr. energy = -14.676870628378 + Nuclear repulsion energy = 30.634507045250 - Numeric. integr. density = 15.999999976388 + Numeric. integr. density = 15.999999976292 - Total iterative time = 0.8s + Total iterative time = 0.1s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + DFT ENERGY GRADIENTS @@ -1874,18 +1945,18 @@ task oniom freq atom coordinates gradient x y z x y z 1 O 0.491342 2.388434 0.000000 -0.003139 0.003612 0.000000 - 2 H -2.892287 0.532585 0.000000 -0.002145 0.002042 0.000000 + 2 H -2.892286 0.532585 0.000000 -0.002145 0.002042 0.000000 3 C -0.795320 0.424669 0.000000 0.012589 -0.014494 0.000000 4 H on 0.005521 -1.469543 0.000000 -0.007306 0.008840 0.000000 - + ONIOM summary ------------- - - + LOW + REAL -150.944696208213 - + HIGH + MODEL -114.483235294456 - - LOW + MODEL -112.352669177351 + + + LOW + REAL -150.944696213374 + + HIGH + MODEL -114.483235294448 + - LOW + MODEL -112.352669181715 ------------ - = ONIOM2 -153.075262325317 + = ONIOM2 -153.075262326107 @@ -1894,17 +1965,17 @@ task oniom freq atom coordinates gradient x y z x y z 1 O 0.491342 2.388434 0.000000 -0.000106 0.000030 0.000000 - 2 H -2.892287 0.532585 0.000000 -0.000086 0.000040 0.000000 + 2 H -2.892286 0.532585 0.000000 -0.000086 0.000040 0.000000 3 C -0.795320 0.424669 0.000000 0.000201 -0.000058 0.000000 4 H -0.295782 -3.275735 1.662813 -0.000066 -0.000014 -0.000031 5 H -0.295782 -3.275735 -1.662813 -0.000066 -0.000014 0.000031 6 H 2.382632 -2.153818 0.000000 -0.000076 -0.000011 0.000000 7 C 0.334216 -2.246998 0.000000 0.000200 0.000028 0.000000 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -153.07526233 -2.9D-06 0.00009 0.00004 0.00187 0.00518 30.9 +@ 3 -153.07526233 -2.9D-06 0.00009 0.00004 0.00187 0.00518 4.8 ok ok @@ -1913,7 +1984,7 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24237 -0.00003 @@ -1924,7 +1995,7 @@ task oniom freq 6 Stretch 6 7 1.08510 -0.00008 7 Bend 1 3 2 120.28689 -0.00006 8 Bend 1 3 7 123.84931 0.00007 - 9 Bend 2 3 7 115.86381 -0.00002 + 9 Bend 2 3 7 115.86380 -0.00002 10 Bend 3 7 4 109.98793 -0.00002 11 Bend 3 7 5 109.98793 -0.00002 12 Bend 3 7 6 110.31329 0.00002 @@ -1937,37 +2008,37 @@ task oniom freq 19 Torsion 2 3 7 4 -59.46424 0.00002 20 Torsion 2 3 7 5 59.46424 -0.00002 21 Torsion 2 3 7 6 180.00000 0.00000 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -1976,26 +2047,26 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 4.8s - Forming initial guess at 31.7s - - - Starting SCF solution at 31.7s + Starting SCF solution at 4.8s Final RHF results ------------------ - Total SCF energy = -150.944694802870 - One-electron energy = -342.079852000718 - Two-electron energy = 122.630530278539 - Nuclear repulsion energy = 68.504626919308 + Total SCF energy = -150.944694802825 + One-electron energy = -342.079854910652 + Two-electron energy = 122.630531589594 + Nuclear repulsion energy = 68.504628518233 Time for solution = 0.1s @@ -2004,8 +2075,8 @@ task oniom freq --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2014,144 +2085,154 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 4.9s - Forming initial guess at 32.0s - - - Starting SCF solution at 32.0s + Starting SCF solution at 4.9s Final RHF results ------------------ - Total SCF energy = -112.352673967029 - One-electron energy = -214.966266874840 - Two-electron energy = 71.978970215143 - Nuclear repulsion energy = 30.634622692669 + Total SCF energy = -112.352673971138 + One-electron energy = -214.966266699787 + Two-electron energy = 71.978970031215 + Nuclear repulsion energy = 30.634622697433 - Time for solution = 0.0s + Time for solution = 0.1s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 20.1 - Time prior to 1st pass: 20.1 + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Total DFT energy = -114.483241684791 - One electron energy = -216.046077041983 - Coulomb energy = 85.605124880233 - Exchange-Corr. energy = -14.676912215710 - Nuclear repulsion energy = 30.634622692669 + Total DFT energy = -114.483241688815 + One electron energy = -216.046077097138 + Coulomb energy = 85.605124934909 + Exchange-Corr. energy = -14.676912224020 + Nuclear repulsion energy = 30.634622697433 - Numeric. integr. density = 15.999999976045 + Numeric. integr. density = 15.999999975994 - Total iterative time = 1.4s + Total iterative time = 0.2s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + ONIOM summary ------------- - - + LOW + REAL -150.944694802870 - + HIGH + MODEL -114.483241684791 - - LOW + MODEL -112.352673967029 + + + LOW + REAL -150.944694802825 + + HIGH + MODEL -114.483241688815 + - LOW + MODEL -112.352673971138 ------------ - = ONIOM2 -153.075262520633 + = ONIOM2 -153.075262520501 Line search: step= 1.00 grad=-3.3D-07 hess= 1.4D-07 energy= -153.075263 mode=downhill - new step= 1.22 predicted energy= -153.075263 + new step= 1.21 predicted energy= -153.075263 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.26053532 1.26332826 0.00000000 - 2 H 1.0000 -1.53065600 0.28214166 0.00000000 - 3 C 6.0000 -0.42122771 0.22467280 0.00000000 - 4 H 1.0000 -0.15625666 -1.73362606 0.88002134 - 5 H 1.0000 -0.15625666 -1.73362606 -0.88002134 - 6 H 1.0000 1.26060434 -1.13908046 0.00000000 - 7 C 6.0000 0.17651883 -1.18904863 0.00000000 - + 1 O 8.0000 0.26053156 1.26333243 0.00000000 + 2 H 1.0000 -1.53065518 0.28213932 0.00000000 + 3 C 6.0000 -0.42122506 0.22467320 0.00000000 + 4 H 1.0000 -0.15625863 -1.73362473 0.88002055 + 5 H 1.0000 -0.15625863 -1.73362473 -0.88002055 + 6 H 1.0000 1.26060602 -1.13908530 0.00000000 + 7 C 6.0000 0.17652139 -1.18904867 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 + - - Effective nuclear repulsion energy (a.u.) 68.5051646832 + Effective nuclear repulsion energy (a.u.) 68.5051430989 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0632384078 -0.0072184113 0.0000000000 - + 0.0632378222 -0.0071598487 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2160,53 +2241,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 5.2s - Forming initial guess at 34.8s - - - Starting SCF solution at 34.8s + Starting SCF solution at 5.2s Final RHF results ------------------ - Total SCF energy = -150.944694454311 - One-electron energy = -342.080965987524 - Two-electron energy = 122.631106850034 - Nuclear repulsion energy = 68.505164683179 + Total SCF energy = -150.944694468799 + One-electron energy = -342.080921277883 + Two-electron energy = 122.631083710178 + Nuclear repulsion energy = 68.505143098906 Time for solution = 0.1s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020826 -0.043600 0.000000 - 4 H -0.295282 -3.276078 1.662999 -0.000015 -0.000012 -0.000017 - 5 H -0.295282 -3.276078 -1.662999 -0.000015 -0.000012 0.000017 - 6 H 2.382197 -2.152550 0.000000 0.000043 0.000010 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.001494 -0.000449 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 0.000000 + 4 H -0.295286 -3.276076 1.662998 -0.000016 -0.000012 -0.000017 + 5 H -0.295286 -3.276076 -1.662998 -0.000016 -0.000012 0.000017 + 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.001496 -0.000449 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2215,86 +2296,96 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 5.3s - Forming initial guess at 35.3s - - - Starting SCF solution at 35.3s + Starting SCF solution at 5.3s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966327158871 - Two-electron energy = 71.979003986495 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 22.0 - Time prior to 1st pass: 22.0 + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 - Total DFT energy = -114.483243057221 - One electron energy = -216.046207962415 - Coulomb energy = 85.605246672466 - Exchange-Corr. energy = -14.676929954879 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243002745 + One electron energy = -216.046205249883 + Coulomb energy = 85.605244887855 + Exchange-Corr. energy = -14.676929557795 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999975971 + Numeric. integr. density = 15.999999975948 - Total iterative time = 1.4s + Total iterative time = 0.2s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014499 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694454311 - + HIGH + MODEL -114.483243057221 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694468799 + + HIGH + MODEL -114.483243002745 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262526762 + = ONIOM2 -153.075262526630 @@ -2302,18 +2393,18 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.000010 -0.000037 0.000000 - 4 H -0.295282 -3.276078 1.662999 -0.000015 -0.000012 -0.000017 - 5 H -0.295282 -3.276078 -1.662999 -0.000015 -0.000012 0.000017 - 6 H 2.382197 -2.152550 0.000000 0.000043 0.000010 0.000000 - 7 C 0.333572 -2.246976 0.000000 -0.000029 0.000052 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 0.000000 + 4 H -0.295286 -3.276076 1.662998 -0.000016 -0.000012 -0.000017 + 5 H -0.295286 -3.276076 -1.662998 -0.000016 -0.000012 0.000017 + 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000000 + 7 C 0.333577 -2.246976 0.000000 -0.000027 0.000052 0.000000 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00054 0.00127 38.5 +@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00053 0.00126 5.7 ok ok ok ok @@ -2322,31 +2413,31 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24242 0.00001 2 Stretch 2 3 1.11092 -0.00002 3 Stretch 3 7 1.53490 -0.00004 - 4 Stretch 4 7 1.08708 0.00000 - 5 Stretch 5 7 1.08708 0.00000 + 4 Stretch 4 7 1.08708 -0.00000 + 5 Stretch 5 7 1.08708 -0.00000 6 Stretch 6 7 1.08524 0.00004 - 7 Bend 1 3 2 120.31520 0.00000 - 8 Bend 1 3 7 123.80000 0.00000 - 9 Bend 2 3 7 115.88480 0.00000 - 10 Bend 3 7 4 110.01045 0.00000 - 11 Bend 3 7 5 110.01045 0.00000 - 12 Bend 3 7 6 110.28047 0.00000 - 13 Bend 4 7 5 108.09970 -0.00001 - 14 Bend 4 7 6 109.19959 0.00000 - 15 Bend 5 7 6 109.19959 0.00000 - 16 Torsion 1 3 7 4 120.51017 0.00001 - 17 Torsion 1 3 7 5 -120.51017 -0.00001 + 7 Bend 1 3 2 120.31500 0.00000 + 8 Bend 1 3 7 123.80035 0.00000 + 9 Bend 2 3 7 115.88464 -0.00000 + 10 Bend 3 7 4 110.01028 0.00000 + 11 Bend 3 7 5 110.01028 0.00000 + 12 Bend 3 7 6 110.28071 -0.00000 + 13 Bend 4 7 5 108.09955 -0.00001 + 14 Bend 4 7 6 109.19971 0.00000 + 15 Bend 5 7 6 109.19971 0.00000 + 16 Torsion 1 3 7 4 120.51037 0.00001 + 17 Torsion 1 3 7 5 -120.51037 -0.00001 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.48983 0.00001 - 20 Torsion 2 3 7 5 59.48983 -0.00001 + 19 Torsion 2 3 7 4 -59.48963 0.00001 + 20 Torsion 2 3 7 5 59.48963 -0.00001 21 Torsion 2 3 7 6 180.00000 0.00000 - + ---------------------- Optimization converged @@ -2355,7 +2446,7 @@ task oniom freq Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00054 0.00127 38.5 +@ 4 -153.07526253 -2.0D-07 0.00004 0.00001 0.00053 0.00126 5.7 ok ok ok ok @@ -2364,87 +2455,87 @@ task oniom freq -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24242 0.00001 2 Stretch 2 3 1.11092 -0.00002 3 Stretch 3 7 1.53490 -0.00004 - 4 Stretch 4 7 1.08708 0.00000 - 5 Stretch 5 7 1.08708 0.00000 + 4 Stretch 4 7 1.08708 -0.00000 + 5 Stretch 5 7 1.08708 -0.00000 6 Stretch 6 7 1.08524 0.00004 - 7 Bend 1 3 2 120.31520 0.00000 - 8 Bend 1 3 7 123.80000 0.00000 - 9 Bend 2 3 7 115.88480 0.00000 - 10 Bend 3 7 4 110.01045 0.00000 - 11 Bend 3 7 5 110.01045 0.00000 - 12 Bend 3 7 6 110.28047 0.00000 - 13 Bend 4 7 5 108.09970 -0.00001 - 14 Bend 4 7 6 109.19959 0.00000 - 15 Bend 5 7 6 109.19959 0.00000 - 16 Torsion 1 3 7 4 120.51017 0.00001 - 17 Torsion 1 3 7 5 -120.51017 -0.00001 + 7 Bend 1 3 2 120.31500 0.00000 + 8 Bend 1 3 7 123.80035 0.00000 + 9 Bend 2 3 7 115.88464 -0.00000 + 10 Bend 3 7 4 110.01028 0.00000 + 11 Bend 3 7 5 110.01028 0.00000 + 12 Bend 3 7 6 110.28071 -0.00000 + 13 Bend 4 7 5 108.09955 -0.00001 + 14 Bend 4 7 6 109.19971 0.00000 + 15 Bend 5 7 6 109.19971 0.00000 + 16 Torsion 1 3 7 4 120.51037 0.00001 + 17 Torsion 1 3 7 5 -120.51037 -0.00001 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.48983 0.00001 - 20 Torsion 2 3 7 5 59.48983 -0.00001 + 19 Torsion 2 3 7 4 -59.48963 0.00001 + 20 Torsion 2 3 7 5 59.48963 -0.00001 21 Torsion 2 3 7 6 180.00000 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.26053532 1.26332826 0.00000000 - 2 H 1.0000 -1.53065600 0.28214166 0.00000000 - 3 C 6.0000 -0.42122771 0.22467280 0.00000000 - 4 H 1.0000 -0.15625666 -1.73362606 0.88002134 - 5 H 1.0000 -0.15625666 -1.73362606 -0.88002134 - 6 H 1.0000 1.26060434 -1.13908046 0.00000000 - 7 C 6.0000 0.17651883 -1.18904863 0.00000000 - + 1 O 8.0000 0.26053156 1.26333243 0.00000000 + 2 H 1.0000 -1.53065518 0.28213932 0.00000000 + 3 C 6.0000 -0.42122506 0.22467320 0.00000000 + 4 H 1.0000 -0.15625863 -1.73362473 0.88002055 + 5 H 1.0000 -0.15625863 -1.73362473 -0.88002055 + 6 H 1.0000 1.26060602 -1.13908530 0.00000000 + 7 C 6.0000 0.17652139 -1.18904867 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 C 12.000000 + - - Effective nuclear repulsion energy (a.u.) 68.5051646832 + Effective nuclear repulsion energy (a.u.) 68.5051430989 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0632384078 -0.0072184113 0.0000000000 - + 0.0632378222 -0.0071598487 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 4 6 7 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.24242 0.02523 @@ -2453,22 +2544,22 @@ task oniom freq 4 Stretch 4 7 1.08708 0.00020 5 Stretch 5 7 1.08708 0.00020 6 Stretch 6 7 1.08524 0.00009 - 7 Bend 1 3 2 120.31520 -1.14822 - 8 Bend 1 3 7 123.80000 -0.46233 - 9 Bend 2 3 7 115.88480 1.61055 - 10 Bend 3 7 4 110.01045 0.12350 - 11 Bend 3 7 5 110.01045 0.12350 - 12 Bend 3 7 6 110.28047 -0.22628 - 13 Bend 4 7 5 108.09970 -0.01203 - 14 Bend 4 7 6 109.19959 -0.00267 - 15 Bend 5 7 6 109.19959 -0.00267 - 16 Torsion 1 3 7 4 120.51017 -0.06857 - 17 Torsion 1 3 7 5 -120.51017 0.06857 + 7 Bend 1 3 2 120.31500 -1.14841 + 8 Bend 1 3 7 123.80035 -0.46198 + 9 Bend 2 3 7 115.88464 1.61039 + 10 Bend 3 7 4 110.01028 0.12333 + 11 Bend 3 7 5 110.01028 0.12333 + 12 Bend 3 7 6 110.28071 -0.22604 + 13 Bend 4 7 5 108.09955 -0.01218 + 14 Bend 4 7 6 109.19971 -0.00255 + 15 Bend 5 7 6 109.19971 -0.00255 + 16 Torsion 1 3 7 4 120.51037 -0.06838 + 17 Torsion 1 3 7 5 -120.51037 0.06838 18 Torsion 1 3 7 6 0.00000 0.00000 - 19 Torsion 2 3 7 4 -59.48983 -0.06857 - 20 Torsion 2 3 7 5 59.48983 0.06857 + 19 Torsion 2 3 7 4 -59.48963 -0.06838 + 20 Torsion 2 3 7 5 59.48963 0.06838 21 Torsion 2 3 7 6 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2476,7 +2567,7 @@ task oniom freq ------------------------------------------------------------------------------ 3 C | 1 O | 2.34783 | 1.24242 3 C | 2 H | 2.09933 | 1.11092 - 7 C | 3 C | 2.90053 | 1.53490 + 7 C | 3 C | 2.90054 | 1.53490 7 C | 4 H | 2.05428 | 1.08708 7 C | 5 H | 2.05428 | 1.08708 7 C | 6 H | 2.05080 | 1.08524 @@ -2507,54 +2598,54 @@ task oniom freq - Task times cpu: 24.4s wall: 38.4s - - + Task times cpu: 4.0s wall: 4.7s + + NWChem Input Module ------------------- - - - - + + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Finite-difference Hessian -------------------------------- - - + + NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2563,26 +2654,26 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 5.7s - Forming initial guess at 39.3s - - - Starting SCF solution at 39.3s + Starting SCF solution at 5.7s Final RHF results ------------------ - Total SCF energy = -150.944694453363 - One-electron energy = -342.080965987524 - Two-electron energy = 122.631106850982 - Nuclear repulsion energy = 68.505164683179 + Total SCF energy = -150.944694468799 + One-electron energy = -342.080921277883 + Two-electron energy = 122.631083710178 + Nuclear repulsion energy = 68.505143098906 Time for solution = 0.1s @@ -2591,8 +2682,8 @@ task oniom freq --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2601,103 +2692,114 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = T symmetry adapt = T + + + Forming initial guess at 5.8s - Forming initial guess at 39.5s - - - Starting SCF solution at 39.5s + Starting SCF solution at 5.8s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966327158871 - Two-electron energy = 71.979003986495 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 24.7 - Time prior to 1st pass: 24.7 + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Total DFT energy = -114.483243057222 - One electron energy = -216.046213143054 - Coulomb energy = 85.605252527299 - Exchange-Corr. energy = -14.676930629074 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243002745 + One electron energy = -216.046210015144 + Coulomb energy = 85.605250275622 + Exchange-Corr. energy = -14.676930180302 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999975971 + Numeric. integr. density = 15.999999975947 - Total iterative time = 0.8s + Total iterative time = 0.1s + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 7.0 7.0 + a" 1.0 1.0 + ONIOM summary ------------- - - + LOW + REAL -150.944694453363 - + HIGH + MODEL -114.483243057222 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694468799 + + HIGH + MODEL -114.483243002745 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262525815 + = ONIOM2 -153.075262526631 Saving state for oniom with suffix hess - + ./oniom2.movecs + initial hessian zero matrix - atom: 1 xyz: 1(+) wall time: 41.2 date: Tue Nov 2 09:11:45 2010 + atom: 1 xyz: 1(+) wall time: 6.0 date: Wed Sep 13 19:44:00 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2706,53 +2808,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 6.1s - Forming initial guess at 41.9s - - - Starting SCF solution at 41.9s + Starting SCF solution at 6.1s Final RHF results ------------------ - Total SCF energy = -150.944668316504 - One-electron energy = -342.071601486473 - Two-electron energy = 122.627027173526 - Nuclear repulsion energy = 68.499905996443 + Total SCF energy = -150.944668332218 + One-electron energy = -342.071556936431 + Two-electron energy = 122.627004145177 + Nuclear repulsion energy = 68.499884459036 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.493340 2.387344 0.000000 0.026324 0.041493 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.493333 2.387352 0.000000 0.026322 0.041493 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2761,65 +2863,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 6.1s - Forming initial guess at 42.4s - - - Starting SCF solution at 42.4s + Starting SCF solution at 6.2s Final RHF results ------------------ - Total SCF energy = -112.352651875184 - One-electron energy = -214.956814147648 - Two-electron energy = 71.974829941920 - Nuclear repulsion energy = 30.629332330544 + Total SCF energy = -112.352651836607 + One-electron energy = -214.956811788994 + Two-electron energy = 71.974828849229 + Nuclear repulsion energy = 30.629331103158 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.493340 2.387344 0.000000 0.023297 0.045091 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.493333 2.387352 0.000000 0.023295 0.045091 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 26.0 - Time prior to 1st pass: 26.0 + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Total DFT energy = -114.483245944049 - One electron energy = -216.036142170321 - Coulomb energy = 85.600257327783 - Exchange-Corr. energy = -14.676693432055 - Nuclear repulsion energy = 30.629332330544 + Total DFT energy = -114.483245894660 + One electron energy = -216.036138920163 + Coulomb energy = 85.600254891488 + Exchange-Corr. energy = -14.676692969143 + Nuclear repulsion energy = 30.629331103158 - Numeric. integr. density = 15.999999978305 + Numeric. integr. density = 15.999999987122 - Total iterative time = 2.8s + Total iterative time = 0.3s @@ -2828,19 +2931,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.493340 2.387344 0.000000 -0.002746 0.003909 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.493333 2.387352 0.000000 -0.002747 0.003909 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944668316504 - + HIGH + MODEL -114.483245944049 - - LOW + MODEL -112.352651875184 + + + LOW + REAL -150.944668332218 + + HIGH + MODEL -114.483245894660 + - LOW + MODEL -112.352651836607 ------------ - = ONIOM2 -153.075262385369 + = ONIOM2 -153.075262390271 @@ -2848,46 +2951,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.493340 2.387344 0.000000 0.000281 0.000311 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 1(-) wall time: 47.5 date: Tue Nov 2 09:11:51 2010 + 1 O 0.493333 2.387352 0.000000 0.000280 0.000311 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 1 xyz: 1(-) wall time: 6.7 date: Wed Sep 13 19:44:01 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -2896,53 +2999,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 6.7s - Forming initial guess at 48.3s - - - Starting SCF solution at 48.3s + Starting SCF solution at 6.7s Final RHF results ------------------ - Total SCF energy = -150.944720221675 - One-electron energy = -342.090328243366 - Two-electron energy = 122.635185417290 - Nuclear repulsion energy = 68.510422604401 + Total SCF energy = -150.944720234882 + One-electron energy = -342.090283410769 + Two-electron energy = 122.635162202684 + Nuclear repulsion energy = 68.510400973202 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.491340 2.387344 0.000000 0.025581 0.040696 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.491333 2.387352 0.000000 0.025580 0.040696 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -2951,65 +3054,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 6.8s - Forming initial guess at 48.7s - - - Starting SCF solution at 48.8s + Starting SCF solution at 6.8s Final RHF results ------------------ - Total SCF energy = -112.352697720251 - One-electron energy = -214.975838635745 - Two-electron energy = 71.983177177094 - Nuclear repulsion energy = 30.639963738400 + Total SCF energy = -112.352697679125 + One-electron energy = -214.975835785196 + Two-electron energy = 71.983175681404 + Nuclear repulsion energy = 30.639962424667 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.491340 2.387344 0.000000 0.022548 0.044275 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.491333 2.387352 0.000000 0.022547 0.044275 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 30.8 - Time prior to 1st pass: 30.8 + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Total DFT energy = -114.483239892452 - One electron energy = -216.056305495972 - Coulomb energy = 85.610272102484 - Exchange-Corr. energy = -14.677170237365 - Nuclear repulsion energy = 30.639963738400 + Total DFT energy = -114.483239841438 + One electron energy = -216.056302079448 + Coulomb energy = 85.610269583956 + Exchange-Corr. energy = -14.677169770614 + Nuclear repulsion energy = 30.639962424667 - Numeric. integr. density = 15.999999976781 + Numeric. integr. density = 15.999999985609 - Total iterative time = 2.8s + Total iterative time = 0.3s @@ -3018,19 +3122,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.491340 2.387344 0.000000 -0.003304 0.003277 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.491333 2.387352 0.000000 -0.003305 0.003277 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944720221675 - + HIGH + MODEL -114.483239892452 - - LOW + MODEL -112.352697720251 + + + LOW + REAL -150.944720234882 + + HIGH + MODEL -114.483239841438 + - LOW + MODEL -112.352697679125 ------------ - = ONIOM2 -153.075262393877 + = ONIOM2 -153.075262397195 @@ -3038,46 +3142,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.491340 2.387344 0.000000 -0.000271 -0.000302 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(+) wall time: 53.9 date: Tue Nov 2 09:11:58 2010 + 1 O 0.491333 2.387352 0.000000 -0.000272 -0.000302 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(+) wall time: 7.3 date: Wed Sep 13 19:44:01 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3086,53 +3190,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 7.3s - Forming initial guess at 54.6s - - - Starting SCF solution at 54.6s + Starting SCF solution at 7.3s Final RHF results ------------------ - Total SCF energy = -150.944653003623 - One-electron energy = -342.061575986656 - Two-electron energy = 122.622258938664 - Nuclear repulsion energy = 68.494664044369 + Total SCF energy = -150.944653017806 + One-electron energy = -342.061531245706 + Two-electron energy = 122.622235792658 + Nuclear repulsion energy = 68.494642435243 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.388344 0.000000 0.026350 0.041806 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.388352 0.000000 0.026349 0.041807 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3141,65 +3245,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 7.4s - Forming initial guess at 55.1s - - - Starting SCF solution at 55.1s + Starting SCF solution at 7.4s Final RHF results ------------------ - Total SCF energy = -112.352629945069 - One-electron energy = -214.951911056388 - Two-electron energy = 71.972693612910 - Nuclear repulsion energy = 30.626587498409 + Total SCF energy = -112.352629904986 + One-electron energy = -214.951908296005 + Two-electron energy = 71.972692196648 + Nuclear repulsion energy = 30.626586194372 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.388344 0.000000 0.023330 0.045396 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.388352 0.000000 0.023329 0.045396 0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 35.5 - Time prior to 1st pass: 35.5 + Time after variat. SCF: 7.5 + Time prior to 1st pass: 7.5 - Total DFT energy = -114.483239194496 - One electron energy = -216.030921587604 - Coulomb energy = 85.597663294249 - Exchange-Corr. energy = -14.676568399550 - Nuclear repulsion energy = 30.626587498409 + Total DFT energy = -114.483239144134 + One electron energy = -216.030918193005 + Coulomb energy = 85.597660787645 + Exchange-Corr. energy = -14.676567933146 + Nuclear repulsion energy = 30.626586194372 - Numeric. integr. density = 15.999999978716 + Numeric. integr. density = 15.999999987437 - Total iterative time = 2.8s + Total iterative time = 0.3s @@ -3208,19 +3313,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.388344 0.000000 -0.002710 0.004134 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.388352 0.000000 -0.002710 0.004134 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944653003623 - + HIGH + MODEL -114.483239194496 - - LOW + MODEL -112.352629945069 + + + LOW + REAL -150.944653017806 + + HIGH + MODEL -114.483239144134 + - LOW + MODEL -112.352629904986 ------------ - = ONIOM2 -153.075262253050 + = ONIOM2 -153.075262256954 @@ -3228,46 +3333,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.388344 0.000000 0.000311 0.000545 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(-) wall time: 60.3 date: Tue Nov 2 09:12:04 2010 + 1 O 0.492333 2.388352 0.000000 0.000310 0.000545 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(-) wall time: 7.9 date: Wed Sep 13 19:44:02 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3276,53 +3381,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 7.9s - Forming initial guess at 61.0s - - - Starting SCF solution at 61.0s + Starting SCF solution at 7.9s Final RHF results ------------------ - Total SCF energy = -150.944735193445 - One-electron energy = -342.100363840169 - Two-electron energy = 122.639958104472 - Nuclear repulsion energy = 68.515670542252 + Total SCF energy = -150.944735208132 + One-electron energy = -342.100319149120 + Two-electron energy = 122.639934958096 + Nuclear repulsion energy = 68.515648982892 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.386344 0.000000 0.025554 0.040382 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.386352 0.000000 0.025552 0.040382 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3331,65 +3436,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 8.0s - Forming initial guess at 61.5s - - - Starting SCF solution at 61.5s + Starting SCF solution at 8.0s Final RHF results ------------------ - Total SCF energy = -112.352719311099 - One-electron energy = -214.980749086097 - Two-electron energy = 71.985316607746 - Nuclear repulsion energy = 30.642713167251 + Total SCF energy = -112.352719271430 + One-electron energy = -214.980746374073 + Two-electron energy = 71.985315172347 + Nuclear repulsion energy = 30.642711930296 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.386344 0.000000 0.022514 0.043969 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.386352 0.000000 0.022512 0.043969 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 40.3 - Time prior to 1st pass: 40.3 + Time after variat. SCF: 8.1 + Time prior to 1st pass: 8.1 - Total DFT energy = -114.483246379214 - One electron energy = -216.061468336551 - Coulomb energy = 85.612797219572 - Exchange-Corr. energy = -14.677288429486 - Nuclear repulsion energy = 30.642713167251 + Total DFT energy = -114.483246329112 + One electron energy = -216.061465065323 + Coulomb energy = 85.612794772192 + Exchange-Corr. energy = -14.677287966277 + Nuclear repulsion energy = 30.642711930296 - Numeric. integr. density = 15.999999976435 + Numeric. integr. density = 15.999999985195 - Total iterative time = 3.3s + Total iterative time = 0.3s @@ -3398,19 +3504,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.386344 0.000000 -0.003342 0.003051 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.386352 0.000000 -0.003343 0.003051 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944735193445 - + HIGH + MODEL -114.483246379214 - - LOW + MODEL -112.352719311099 + + + LOW + REAL -150.944735208132 + + HIGH + MODEL -114.483246329112 + - LOW + MODEL -112.352719271430 ------------ - = ONIOM2 -153.075262261559 + = ONIOM2 -153.075262265815 @@ -3418,46 +3524,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.386344 0.000000 -0.000302 -0.000537 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(+) wall time: 67.2 date: Tue Nov 2 09:12:11 2010 + 1 O 0.492333 2.386352 0.000000 -0.000303 -0.000536 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(+) wall time: 8.6 date: Wed Sep 13 19:44:03 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3466,53 +3572,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 8.6s - Forming initial guess at 67.9s - - - Starting SCF solution at 67.9s + Starting SCF solution at 8.6s Final RHF results ------------------ - Total SCF energy = -150.944694433880 - One-electron energy = -342.080961977026 - Two-electron energy = 122.631105087341 - Nuclear repulsion energy = 68.505162455805 + Total SCF energy = -150.944694448335 + One-electron energy = -342.080917236167 + Two-electron energy = 122.631081916301 + Nuclear repulsion energy = 68.505140871531 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.001000 0.025953 0.041095 0.000042 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.001000 0.025951 0.041095 0.000042 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3521,65 +3627,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 8.7s - Forming initial guess at 68.4s - - - Starting SCF solution at 68.4s + Starting SCF solution at 8.7s Final RHF results ------------------ - Total SCF energy = -112.352674964570 - One-electron energy = -214.966323587499 - Two-electron energy = 71.979002427411 - Nuclear repulsion energy = 30.634646195518 + Total SCF energy = -112.352674924714 + One-electron energy = -214.966320863242 + Two-electron energy = 71.979001013541 + Nuclear repulsion energy = 30.634644924988 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.001000 0.022923 0.044684 0.000040 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.001000 0.022921 0.044684 0.000040 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 45.6 - Time prior to 1st pass: 45.6 + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 - Total DFT energy = -114.483243048493 - One electron energy = -216.046175021547 - Coulomb energy = 85.605212678020 - Exchange-Corr. energy = -14.676926900483 - Nuclear repulsion energy = 30.634646195518 + Total DFT energy = -114.483242993781 + One electron energy = -216.046171695276 + Coulomb energy = 85.605210209408 + Exchange-Corr. energy = -14.676926432900 + Nuclear repulsion energy = 30.634644924988 - Numeric. integr. density = 15.999999977332 + Numeric. integr. density = 15.999999976685 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -3588,19 +3695,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.001000 -0.003025 0.003593 0.000018 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.001000 -0.003026 0.003593 0.000018 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694433880 - + HIGH + MODEL -114.483243048493 - - LOW + MODEL -112.352674964570 + + + LOW + REAL -150.944694448335 + + HIGH + MODEL -114.483242993781 + - LOW + MODEL -112.352674924714 ------------ - = ONIOM2 -153.075262517802 + = ONIOM2 -153.075262517402 @@ -3608,46 +3715,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.001000 0.000005 0.000005 0.000019 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(-) wall time: 73.8 date: Tue Nov 2 09:12:18 2010 + 1 O 0.492333 2.387352 0.001000 0.000004 0.000005 0.000019 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(-) wall time: 9.3 date: Wed Sep 13 19:44:03 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3656,53 +3763,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 9.3s - Forming initial guess at 74.5s - - - Starting SCF solution at 74.5s + Starting SCF solution at 9.3s Final RHF results ------------------ - Total SCF energy = -150.944694433880 - One-electron energy = -342.080961967325 - Two-electron energy = 122.631105077640 - Nuclear repulsion energy = 68.505162455805 + Total SCF energy = -150.944694448334 + One-electron energy = -342.080917236167 + Two-electron energy = 122.631081916302 + Nuclear repulsion energy = 68.505140871531 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 -0.001000 0.025953 0.041095 -0.000042 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 -0.001000 0.025951 0.041095 -0.000042 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3711,65 +3818,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 9.4s - Forming initial guess at 75.0s - - - Starting SCF solution at 75.0s + Starting SCF solution at 9.4s Final RHF results ------------------ - Total SCF energy = -112.352674964571 - One-electron energy = -214.966323620874 - Two-electron energy = 71.979002460786 - Nuclear repulsion energy = 30.634646195518 + Total SCF energy = -112.352674924714 + One-electron energy = -214.966320863242 + Two-electron energy = 71.979001013541 + Nuclear repulsion energy = 30.634644924988 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 -0.001000 0.022923 0.044684 -0.000040 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 -0.001000 0.022921 0.044684 -0.000040 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 50.4 - Time prior to 1st pass: 50.4 + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 - Total DFT energy = -114.483243048221 - One electron energy = -216.046169665568 - Coulomb energy = 85.605205365789 - Exchange-Corr. energy = -14.676924943960 - Nuclear repulsion energy = 30.634646195518 + Total DFT energy = -114.483242993721 + One electron energy = -216.046166337233 + Coulomb energy = 85.605202894767 + Exchange-Corr. energy = -14.676924476243 + Nuclear repulsion energy = 30.634644924988 - Numeric. integr. density = 15.999999976865 + Numeric. integr. density = 15.999999976683 - Total iterative time = 2.3s + Total iterative time = 0.3s @@ -3778,19 +3886,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 -0.001000 -0.003025 0.003593 -0.000018 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 -0.001000 -0.003026 0.003593 -0.000018 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694433880 - + HIGH + MODEL -114.483243048221 - - LOW + MODEL -112.352674964571 + + + LOW + REAL -150.944694448334 + + HIGH + MODEL -114.483242993721 + - LOW + MODEL -112.352674924714 ------------ - = ONIOM2 -153.075262517531 + = ONIOM2 -153.075262517342 @@ -3798,46 +3906,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 -0.001000 0.000005 0.000005 -0.000020 - 2 H -2.892520 0.533170 0.000000 0.000000 0.000000 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(+) wall time: 79.5 date: Tue Nov 2 09:12:23 2010 + 1 O 0.492333 2.387352 -0.001000 0.000004 0.000005 -0.000020 + 2 H -2.892519 0.533166 0.000000 0.000000 0.000000 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(+) wall time: 9.8 date: Wed Sep 13 19:44:04 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -3846,53 +3954,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 9.8s - Forming initial guess at 80.3s - - - Starting SCF solution at 80.3s + Starting SCF solution at 9.9s Final RHF results ------------------ - Total SCF energy = -150.944700873117 - One-electron energy = -342.084846566228 - Two-electron energy = 122.632829449260 - Nuclear repulsion energy = 68.507316243851 + Total SCF energy = -150.944700888796 + One-electron energy = -342.084801985030 + Two-electron energy = 122.632806440762 + Nuclear repulsion energy = 68.507294655472 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025927 0.041079 0.000000 - 2 H -2.891520 0.533170 0.000000 -0.006204 0.002955 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025926 0.041079 0.000000 + 2 H -2.891519 0.533166 0.000000 -0.006205 0.002955 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -3901,65 +4009,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 9.9s - Forming initial guess at 80.8s - - - Starting SCF solution at 80.8s + Starting SCF solution at 10.0s Final RHF results ------------------ - Total SCF energy = -112.352683461075 - One-electron energy = -214.969659444002 - Two-electron energy = 71.980430101099 - Nuclear repulsion energy = 30.636545881828 + Total SCF energy = -112.352683422440 + One-electron energy = -214.969656886190 + Two-electron energy = 71.980428856909 + Nuclear repulsion energy = 30.636544606841 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022897 0.044666 0.000000 - 2 H -2.891520 0.533170 0.000000 -0.008261 0.004965 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022896 0.044666 0.000000 + 2 H -2.891519 0.533166 0.000000 -0.008262 0.004965 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 54.6 - Time prior to 1st pass: 54.6 + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 - Total DFT energy = -114.483244937558 - One electron energy = -216.049889164339 - Coulomb energy = 85.607226114882 - Exchange-Corr. energy = -14.677127769929 - Nuclear repulsion energy = 30.636545881828 + Total DFT energy = -114.483244888157 + One electron energy = -216.049885826139 + Coulomb energy = 85.607223635869 + Exchange-Corr. energy = -14.677127304728 + Nuclear repulsion energy = 30.636544606841 - Numeric. integr. density = 15.999999976822 + Numeric. integr. density = 15.999999985538 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -3968,19 +4077,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003050 0.003574 0.000000 - 2 H -2.891520 0.533170 0.000000 -0.001725 0.001992 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003050 0.003574 0.000000 + 2 H -2.891519 0.533166 0.000000 -0.001725 0.001992 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944700873117 - + HIGH + MODEL -114.483244937558 - - LOW + MODEL -112.352683461075 + + + LOW + REAL -150.944700888796 + + HIGH + MODEL -114.483244888157 + - LOW + MODEL -112.352683422440 ------------ - = ONIOM2 -153.075262349600 + = ONIOM2 -153.075262354514 @@ -3988,46 +4097,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.000020 -0.000013 0.000000 - 2 H -2.891520 0.533170 0.000000 0.000333 -0.000018 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(-) wall time: 86.2 date: Tue Nov 2 09:12:30 2010 + 1 O 0.492333 2.387352 0.000000 -0.000020 -0.000013 0.000000 + 2 H -2.891519 0.533166 0.000000 0.000332 -0.000018 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(-) wall time: 10.5 date: Wed Sep 13 19:44:05 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4036,53 +4145,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 10.5s - Forming initial guess at 86.9s - - - Starting SCF solution at 86.9s + Starting SCF solution at 10.5s Final RHF results ------------------ - Total SCF energy = -150.944687607862 - One-electron energy = -342.077086750435 - Two-electron energy = 122.629384486268 - Nuclear repulsion energy = 68.503014656306 + Total SCF energy = -150.944687621095 + One-electron energy = -342.077042016814 + Two-electron energy = 122.629361319587 + Nuclear repulsion energy = 68.502993076132 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025978 0.041111 0.000000 - 2 H -2.893520 0.533170 0.000000 -0.007061 0.002982 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025977 0.041111 0.000000 + 2 H -2.893519 0.533166 0.000000 -0.007062 0.002983 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4091,65 +4200,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 10.6s - Forming initial guess at 87.4s - - - Starting SCF solution at 87.4s + Starting SCF solution at 10.6s Final RHF results ------------------ - Total SCF energy = -112.352666078548 - One-electron energy = -214.962996151416 - Two-electron energy = 71.977578082147 - Nuclear repulsion energy = 30.632751990720 + Total SCF energy = -112.352666037472 + One-electron energy = -214.962993389573 + Two-electron energy = 71.977576627456 + Nuclear repulsion energy = 30.632750724645 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022948 0.044701 0.000000 - 2 H -2.893520 0.533170 0.000000 -0.009121 0.004994 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022947 0.044701 -0.000000 + 2 H -2.893519 0.533166 0.000000 -0.009122 0.004994 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 59.5 - Time prior to 1st pass: 59.5 + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 - Total DFT energy = -114.483240867552 - One electron energy = -216.042553541594 - Coulomb energy = 85.603295983792 - Exchange-Corr. energy = -14.676735300470 - Nuclear repulsion energy = 30.632751990720 + Total DFT energy = -114.483240816495 + One electron energy = -216.042550213974 + Coulomb energy = 85.603293508897 + Exchange-Corr. energy = -14.676734836063 + Nuclear repulsion energy = 30.632750724645 - Numeric. integr. density = 15.999999978236 + Numeric. integr. density = 15.999999987032 - Total iterative time = 2.8s + Total iterative time = 0.3s @@ -4158,19 +4268,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003001 0.003613 0.000000 - 2 H -2.893520 0.533170 0.000000 -0.002346 0.002019 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003002 0.003613 -0.000000 + 2 H -2.893519 0.533166 0.000000 -0.002347 0.002020 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944687607862 - + HIGH + MODEL -114.483240867552 - - LOW + MODEL -112.352666078548 + + + LOW + REAL -150.944687621095 + + HIGH + MODEL -114.483240816495 + - LOW + MODEL -112.352666037472 ------------ - = ONIOM2 -153.075262396866 + = ONIOM2 -153.075262400118 @@ -4178,46 +4288,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000029 0.000023 0.000000 - 2 H -2.893520 0.533170 0.000000 -0.000286 0.000008 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(+) wall time: 92.6 date: Tue Nov 2 09:12:37 2010 + 1 O 0.492333 2.387352 0.000000 0.000028 0.000023 -0.000000 + 2 H -2.893519 0.533166 0.000000 -0.000286 0.000009 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(+) wall time: 11.1 date: Wed Sep 13 19:44:05 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4226,53 +4336,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 11.1s - Forming initial guess at 93.4s - - - Starting SCF solution at 93.4s + Starting SCF solution at 11.1s Final RHF results ------------------ - Total SCF energy = -150.944691441239 - One-electron energy = -342.080867539802 - Two-electron energy = 122.631117760658 - Nuclear repulsion energy = 68.505058337905 + Total SCF energy = -150.944691455376 + One-electron energy = -342.080822842303 + Two-electron energy = 122.631094627500 + Nuclear repulsion energy = 68.505036759427 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025899 0.041095 0.000000 - 2 H -2.892520 0.534170 0.000000 -0.006646 0.003058 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025898 0.041095 -0.000000 + 2 H -2.892519 0.534166 0.000000 -0.006648 0.003058 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4281,65 +4391,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 11.2s - Forming initial guess at 94.4s - - - Starting SCF solution at 94.4s + Starting SCF solution at 11.2s Final RHF results ------------------ - Total SCF energy = -112.352669961362 - One-electron energy = -214.966756149083 - Two-electron energy = 71.979296575673 - Nuclear repulsion energy = 30.634789612049 + Total SCF energy = -112.352669921252 + One-electron energy = -214.966753407487 + Two-electron energy = 71.979295138867 + Nuclear repulsion energy = 30.634788347368 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022868 0.044685 0.000000 - 2 H -2.892520 0.534170 0.000000 -0.008706 0.005067 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022867 0.044685 0.000000 + 2 H -2.892519 0.534166 0.000000 -0.008707 0.005068 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 64.3 - Time prior to 1st pass: 64.3 + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 - Total DFT energy = -114.483241017260 - One electron energy = -216.046595138444 - Coulomb energy = 85.605493908689 - Exchange-Corr. energy = -14.676929399554 - Nuclear repulsion energy = 30.634789612049 + Total DFT energy = -114.483240966651 + One electron energy = -216.046591816683 + Coulomb energy = 85.605491437897 + Exchange-Corr. energy = -14.676928935234 + Nuclear repulsion energy = 30.634788347368 - Numeric. integr. density = 15.999999976805 + Numeric. integr. density = 15.999999985181 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -4348,19 +4459,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003073 0.003591 0.000000 - 2 H -2.892520 0.534170 0.000000 -0.002049 0.002074 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003073 0.003591 -0.000000 + 2 H -2.892519 0.534166 0.000000 -0.002050 0.002075 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944691441239 - + HIGH + MODEL -114.483241017260 - - LOW + MODEL -112.352669961362 + + + LOW + REAL -150.944691455376 + + HIGH + MODEL -114.483240966651 + - LOW + MODEL -112.352669921252 ------------ - = ONIOM2 -153.075262497137 + = ONIOM2 -153.075262500775 @@ -4368,46 +4479,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.000042 0.000001 0.000000 - 2 H -2.892520 0.534170 0.000000 0.000010 0.000065 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 2(-) wall time: 99.7 date: Tue Nov 2 09:12:44 2010 + 1 O 0.492333 2.387352 0.000000 -0.000042 0.000002 -0.000000 + 2 H -2.892519 0.534166 0.000000 0.000009 0.000065 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(-) wall time: 11.7 date: Wed Sep 13 19:44:06 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4416,53 +4527,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 11.7s - Forming initial guess at 100.5s - - - Starting SCF solution at 100.5s + Starting SCF solution at 11.8s Final RHF results ------------------ - Total SCF energy = -150.944697378879 - One-electron energy = -342.081063457077 - Two-electron energy = 122.631095702258 - Nuclear repulsion energy = 68.505270375940 + Total SCF energy = -150.944697393650 + One-electron energy = -342.081018665781 + Two-electron energy = 122.631072486255 + Nuclear repulsion energy = 68.505248785875 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.026006 0.041095 0.000000 - 2 H -2.892520 0.532170 0.000000 -0.006619 0.002880 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.026005 0.041095 -0.000000 + 2 H -2.892519 0.532166 0.000000 -0.006620 0.002880 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4471,65 +4582,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 11.8s - Forming initial guess at 101.0s - - - Starting SCF solution at 101.0s + Starting SCF solution at 11.9s Final RHF results ------------------ - Total SCF energy = -112.352679920265 - One-electron energy = -214.965897111392 - Two-electron energy = 71.978711114749 - Nuclear repulsion energy = 30.634506076379 + Total SCF energy = -112.352679880660 + One-electron energy = -214.965894345524 + Two-electron energy = 71.978709664858 + Nuclear repulsion energy = 30.634504800006 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022977 0.044682 0.000000 - 2 H -2.892520 0.532170 0.000000 -0.008677 0.004892 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022975 0.044682 -0.000000 + 2 H -2.892519 0.532166 0.000000 -0.008679 0.004892 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 69.2 - Time prior to 1st pass: 69.2 + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 - Total DFT energy = -114.483245029808 - One electron energy = -216.045834963322 - Coulomb energy = 85.605016272304 - Exchange-Corr. energy = -14.676932415169 - Nuclear repulsion energy = 30.634506076379 + Total DFT energy = -114.483244979841 + One electron energy = -216.045831620511 + Coulomb energy = 85.605013790609 + Exchange-Corr. energy = -14.676931949946 + Nuclear repulsion energy = 30.634504800006 - Numeric. integr. density = 15.999999978242 + Numeric. integr. density = 15.999999987032 - Total iterative time = 2.4s + Total iterative time = 0.3s @@ -4538,19 +4650,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.002978 0.003595 0.000000 - 2 H -2.892520 0.532170 0.000000 -0.002022 0.001937 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.002979 0.003595 -0.000000 + 2 H -2.892519 0.532166 0.000000 -0.002023 0.001938 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944697378879 - + HIGH + MODEL -114.483245029808 - - LOW + MODEL -112.352679920265 + + + LOW + REAL -150.944697393650 + + HIGH + MODEL -114.483244979841 + - LOW + MODEL -112.352679880660 ------------ - = ONIOM2 -153.075262488422 + = ONIOM2 -153.075262492832 @@ -4558,46 +4670,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000051 0.000008 0.000000 - 2 H -2.892520 0.532170 0.000000 0.000036 -0.000075 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(+) wall time: 105.9 date: Tue Nov 2 09:12:50 2010 + 1 O 0.492333 2.387352 0.000000 0.000050 0.000008 -0.000000 + 2 H -2.892519 0.532166 0.000000 0.000035 -0.000074 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(+) wall time: 12.3 date: Wed Sep 13 19:44:06 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4606,53 +4718,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 12.3s - Forming initial guess at 106.6s - - - Starting SCF solution at 106.7s + Starting SCF solution at 12.4s Final RHF results ------------------ - Total SCF energy = -150.944694441436 - One-electron energy = -342.080965217509 - Two-electron energy = 122.631106533537 - Nuclear repulsion energy = 68.505164242536 + Total SCF energy = -150.944694455891 + One-electron energy = -342.080920470332 + Two-electron energy = 122.631083356177 + Nuclear repulsion energy = 68.505142658265 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 0.000021 - 2 H -2.892520 0.533170 0.001000 -0.006633 0.002969 0.000026 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000021 + 2 H -2.892519 0.533166 0.001000 -0.006634 0.002969 0.000026 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4661,65 +4773,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 12.4s - Forming initial guess at 107.2s - - - Starting SCF solution at 107.2s + Starting SCF solution at 12.4s Final RHF results ------------------ - Total SCF energy = -112.352674972142 - One-electron energy = -214.966326466835 - Two-electron energy = 71.979003712362 - Nuclear repulsion energy = 30.634647782332 + Total SCF energy = -112.352674932284 + One-electron energy = -214.966323699213 + Two-electron energy = 71.979002255124 + Nuclear repulsion energy = 30.634646511805 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000021 - 2 H -2.892520 0.533170 0.001000 -0.008692 0.004979 0.000025 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000021 + 2 H -2.892519 0.533166 0.001000 -0.008693 0.004980 0.000025 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 73.6 - Time prior to 1st pass: 73.6 + Time after variat. SCF: 12.5 + Time prior to 1st pass: 12.5 - Total DFT energy = -114.483243046963 - One electron energy = -216.046212600736 - Coulomb energy = 85.605252091807 - Exchange-Corr. energy = -14.676930320366 - Nuclear repulsion energy = 30.634647782332 + Total DFT energy = -114.483242996623 + One electron energy = -216.046209267976 + Coulomb energy = 85.605249615083 + Exchange-Corr. energy = -14.676929855534 + Nuclear repulsion energy = 30.634646511805 - Numeric. integr. density = 15.999999976730 + Numeric. integr. density = 15.999999985106 - Total iterative time = 2.3s + Total iterative time = 0.3s @@ -4728,19 +4841,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003594 0.000019 - 2 H -2.892520 0.533170 0.001000 -0.002036 0.002006 0.000021 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 0.000019 + 2 H -2.892519 0.533166 0.001000 -0.002037 0.002006 0.000021 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694441436 - + HIGH + MODEL -114.483243046963 - - LOW + MODEL -112.352674972142 + + + LOW + REAL -150.944694455891 + + HIGH + MODEL -114.483242996623 + - LOW + MODEL -112.352674932284 ------------ - = ONIOM2 -153.075262516258 + = ONIOM2 -153.075262520229 @@ -4748,46 +4861,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 0.000019 - 2 H -2.892520 0.533170 0.001000 0.000023 -0.000005 0.000022 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 2 xyz: 3(-) wall time: 111.9 date: Tue Nov 2 09:12:56 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000019 + 2 H -2.892519 0.533166 0.001000 0.000022 -0.000004 0.000022 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(-) wall time: 12.9 date: Wed Sep 13 19:44:07 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4796,53 +4909,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 12.9s - Forming initial guess at 112.6s - - - Starting SCF solution at 112.6s + Starting SCF solution at 12.9s Final RHF results ------------------ - Total SCF energy = -150.944694441436 - One-electron energy = -342.080965227947 - Two-electron energy = 122.631106543974 - Nuclear repulsion energy = 68.505164242536 + Total SCF energy = -150.944694455890 + One-electron energy = -342.080920470332 + Two-electron energy = 122.631083356177 + Nuclear repulsion energy = 68.505142658265 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 -0.000021 - 2 H -2.892520 0.533170 -0.001000 -0.006633 0.002969 -0.000026 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000021 + 2 H -2.892519 0.533166 -0.001000 -0.006634 0.002969 -0.000026 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -4851,65 +4964,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 13.0s - Forming initial guess at 113.1s - - - Starting SCF solution at 113.1s + Starting SCF solution at 13.0s Final RHF results ------------------ - Total SCF energy = -112.352674972142 - One-electron energy = -214.966326458859 - Two-electron energy = 71.979003704385 - Nuclear repulsion energy = 30.634647782332 + Total SCF energy = -112.352674932284 + One-electron energy = -214.966323699213 + Two-electron energy = 71.979002255124 + Nuclear repulsion energy = 30.634646511805 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 -0.000021 - 2 H -2.892520 0.533170 -0.001000 -0.008692 0.004979 -0.000025 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000021 + 2 H -2.892519 0.533166 -0.001000 -0.008693 0.004980 -0.000025 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 77.9 - Time prior to 1st pass: 77.9 + Time after variat. SCF: 13.1 + Time prior to 1st pass: 13.1 - Total DFT energy = -114.483243047029 - One electron energy = -216.046201441243 - Coulomb energy = 85.605239393487 - Exchange-Corr. energy = -14.676928781605 - Nuclear repulsion energy = 30.634647782332 + Total DFT energy = -114.483242992886 + One electron energy = -216.046198127402 + Coulomb energy = 85.605236938845 + Exchange-Corr. energy = -14.676928316134 + Nuclear repulsion energy = 30.634646511805 - Numeric. integr. density = 15.999999976824 + Numeric. integr. density = 15.999999977508 - Total iterative time = 2.4s + Total iterative time = 0.3s @@ -4918,19 +5032,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003026 0.003593 -0.000019 - 2 H -2.892520 0.533170 -0.001000 -0.002036 0.002006 -0.000021 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H on 0.004865 -1.469556 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000019 + 2 H -2.892519 0.533166 -0.001000 -0.002037 0.002006 -0.000021 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H on 0.004870 -1.469556 0.000000 0.000000 0.000000 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694441436 - + HIGH + MODEL -114.483243047029 - - LOW + MODEL -112.352674972142 + + + LOW + REAL -150.944694455890 + + HIGH + MODEL -114.483242992886 + - LOW + MODEL -112.352674932284 ------------ - = ONIOM2 -153.075262516324 + = ONIOM2 -153.075262516492 @@ -4938,46 +5052,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000004 0.000005 -0.000019 - 2 H -2.892520 0.533170 -0.001000 0.000023 -0.000005 -0.000022 - 3 C -0.796005 0.424570 0.000000 0.000000 0.000000 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(+) wall time: 117.9 date: Tue Nov 2 09:13:02 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000019 + 2 H -2.892519 0.533166 -0.001000 0.000022 -0.000005 -0.000022 + 3 C -0.796000 0.424571 0.000000 0.000000 0.000000 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(+) wall time: 13.5 date: Wed Sep 13 19:44:08 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -4986,53 +5100,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 13.5s - Forming initial guess at 118.7s - - - Starting SCF solution at 118.7s + Starting SCF solution at 13.5s Final RHF results ------------------ - Total SCF energy = -150.944714813274 - One-electron energy = -342.090819357626 - Two-electron energy = 122.635488420262 - Nuclear repulsion energy = 68.510616124090 + Total SCF energy = -150.944714825244 + One-electron energy = -342.090774563317 + Two-electron energy = 122.635465238972 + Nuclear repulsion energy = 68.510594499102 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025582 0.040739 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.007030 0.003001 0.000000 - 3 C -0.795005 0.424570 0.000000 -0.019892 -0.043369 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025581 0.040739 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.007031 0.003001 0.000000 + 3 C -0.795000 0.424571 0.000000 -0.019890 -0.043369 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5041,65 +5155,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 13.6s - Forming initial guess at 119.2s - - - Starting SCF solution at 119.2s + Starting SCF solution at 13.6s Final RHF results ------------------ - Total SCF energy = -112.352685182089 - One-electron energy = -214.973056836091 - Two-electron energy = 71.981912657366 - Nuclear repulsion energy = 30.638458996637 + Total SCF energy = -112.352685139315 + One-electron energy = -214.973054191299 + Two-electron energy = 71.981911363552 + Nuclear repulsion energy = 30.638457688432 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022557 0.044315 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.009092 0.005025 0.000000 - 3 C -0.795005 0.424570 0.000000 -0.008258 -0.057642 0.000000 - 4 H on 0.005156 -1.469556 0.000000 -0.005208 0.008302 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022556 0.044315 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.009093 0.005025 -0.000000 + 3 C -0.795000 0.424571 0.000000 -0.008254 -0.057641 0.000000 + 4 H on 0.005161 -1.469556 0.000000 -0.005209 0.008301 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 82.3 - Time prior to 1st pass: 82.3 + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 - Total DFT energy = -114.483232560306 - One electron energy = -216.053302634500 - Coulomb energy = 85.608634518609 - Exchange-Corr. energy = -14.677023441052 - Nuclear repulsion energy = 30.638458996637 + Total DFT energy = -114.483232508134 + One electron energy = -216.053299224052 + Coulomb energy = 85.608632002032 + Exchange-Corr. energy = -14.677022974547 + Nuclear repulsion energy = 30.638457688432 - Numeric. integr. density = 15.999999976709 + Numeric. integr. density = 15.999999985565 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -5108,19 +5223,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003293 0.003317 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002314 0.002048 0.000000 - 3 C -0.795005 0.424570 0.000000 0.012932 -0.014345 0.000000 - 4 H on 0.005156 -1.469556 0.000000 -0.007325 0.008979 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003294 0.003317 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002315 0.002049 0.000000 + 3 C -0.795000 0.424571 0.000000 0.012934 -0.014345 0.000000 + 4 H on 0.005161 -1.469556 0.000000 -0.007325 0.008979 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944714813274 - + HIGH + MODEL -114.483232560306 - - LOW + MODEL -112.352685182089 + + + LOW + REAL -150.944714825244 + + HIGH + MODEL -114.483232508134 + - LOW + MODEL -112.352685139315 ------------ - = ONIOM2 -153.075262191491 + = ONIOM2 -153.075262194063 @@ -5128,46 +5243,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.000268 -0.000259 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.000253 0.000024 0.000000 - 3 C -0.795005 0.424570 0.000000 0.000682 0.000124 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 1(-) wall time: 124.6 date: Tue Nov 2 09:13:08 2010 + 1 O 0.492333 2.387352 0.000000 -0.000269 -0.000259 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.000254 0.000025 0.000000 + 3 C -0.795000 0.424571 0.000000 0.000683 0.000124 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(-) wall time: 14.2 date: Wed Sep 13 19:44:08 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5176,53 +5291,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 14.2s - Forming initial guess at 125.3s - - - Starting SCF solution at 125.3s + Starting SCF solution at 14.2s Final RHF results ------------------ - Total SCF energy = -150.944673162073 - One-electron energy = -342.071109508746 - Two-electron energy = 122.626723071958 - Nuclear repulsion energy = 68.499713274715 + Total SCF energy = -150.944673178998 + One-electron energy = -342.071064867967 + Two-electron energy = 122.626699957880 + Nuclear repulsion energy = 68.499691731089 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.026323 0.041450 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006234 0.002937 0.000000 - 3 C -0.797005 0.424570 0.000000 -0.021760 -0.043830 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.026321 0.041450 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006235 0.002937 -0.000000 + 3 C -0.797000 0.424571 0.000000 -0.021758 -0.043830 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5231,65 +5346,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 14.3s - Forming initial guess at 125.9s - - - Starting SCF solution at 125.9s + Starting SCF solution at 14.3s Final RHF results ------------------ - Total SCF energy = -112.352663938211 - One-electron energy = -214.959595503255 - Two-electron energy = 71.976093451162 - Nuclear repulsion energy = 30.630838113882 + Total SCF energy = -112.352663901256 + One-electron energy = -214.959593373437 + Two-electron energy = 71.976092591218 + Nuclear repulsion energy = 30.630836880963 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.023288 0.045051 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008290 0.004934 0.000000 - 3 C -0.797005 0.424570 0.000000 -0.010024 -0.058072 0.000000 - 4 H on 0.004574 -1.469556 0.000000 -0.004973 0.008087 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.023286 0.045051 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008291 0.004934 -0.000000 + 3 C -0.797000 0.424571 0.000000 -0.010021 -0.058072 0.000000 + 4 H on 0.004579 -1.469556 0.000000 -0.004974 0.008086 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 87.2 - Time prior to 1st pass: 87.2 + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 - Total DFT energy = -114.483252946272 - One electron energy = -216.039099120736 - Coulomb energy = 85.601843253126 - Exchange-Corr. energy = -14.676835192544 - Nuclear repulsion energy = 30.630838113882 + Total DFT energy = -114.483252897895 + One electron energy = -216.039095865221 + Coulomb energy = 85.601840815738 + Exchange-Corr. energy = -14.676834729375 + Nuclear repulsion energy = 30.630836880963 - Numeric. integr. density = 15.999999976802 + Numeric. integr. density = 15.999999985136 - Total iterative time = 2.8s + Total iterative time = 0.3s @@ -5298,19 +5414,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.002758 0.003869 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.001756 0.001963 0.000000 - 3 C -0.797005 0.424570 0.000000 0.011666 -0.014653 0.000000 - 4 H on 0.004574 -1.469556 0.000000 -0.007153 0.008822 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.002758 0.003869 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.001757 0.001963 0.000000 + 3 C -0.797000 0.424571 0.000000 0.011668 -0.014653 0.000000 + 4 H on 0.004579 -1.469556 0.000000 -0.007153 0.008821 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944673162073 - + HIGH + MODEL -114.483252946272 - - LOW + MODEL -112.352663938211 + + + LOW + REAL -150.944673178998 + + HIGH + MODEL -114.483252897895 + - LOW + MODEL -112.352663901256 ------------ - = ONIOM2 -153.075262170134 + = ONIOM2 -153.075262175637 @@ -5318,46 +5434,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000277 0.000268 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000300 -0.000034 0.000000 - 3 C -0.797005 0.424570 0.000000 -0.000704 -0.000198 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(+) wall time: 131.0 date: Tue Nov 2 09:13:15 2010 + 1 O 0.492333 2.387352 0.000000 0.000277 0.000268 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000299 -0.000034 0.000000 + 3 C -0.797000 0.424571 0.000000 -0.000702 -0.000198 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(+) wall time: 14.8 date: Wed Sep 13 19:44:09 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5366,53 +5482,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 14.8s - Forming initial guess at 131.8s - - - Starting SCF solution at 131.8s + Starting SCF solution at 14.8s Final RHF results ------------------ - Total SCF energy = -150.944737533745 - One-electron energy = -342.084627230116 - Two-electron energy = 122.632188940934 - Nuclear repulsion energy = 68.507700755437 + Total SCF energy = -150.944737548327 + One-electron energy = -342.084582560953 + Two-electron energy = 122.632165811826 + Nuclear repulsion energy = 68.507679200799 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025600 0.040435 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006598 0.002880 0.000000 - 3 C -0.796005 0.425570 0.000000 -0.020594 -0.042558 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025599 0.040435 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006599 0.002880 0.000000 + 3 C -0.796000 0.425571 0.000000 -0.020592 -0.042558 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5421,65 +5537,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 14.9s - Forming initial guess at 132.3s - - - Starting SCF solution at 132.3s + Starting SCF solution at 14.9s Final RHF results ------------------ - Total SCF energy = -112.352729974560 - One-electron energy = -214.977982692737 - Two-electron energy = 71.984012779518 - Nuclear repulsion energy = 30.641239938659 + Total SCF energy = -112.352729934759 + One-electron energy = -214.977980125958 + Two-electron energy = 71.984011493847 + Nuclear repulsion energy = 30.641238697352 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022566 0.043997 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008654 0.004886 0.000000 - 3 C -0.796005 0.425570 0.000000 -0.008923 -0.056815 0.000000 - 4 H on 0.004865 -1.469265 0.000000 -0.004989 0.007932 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022564 0.043997 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008655 0.004887 -0.000000 + 3 C -0.796000 0.425571 0.000000 -0.008920 -0.056815 0.000000 + 4 H on 0.004870 -1.469265 0.000000 -0.004990 0.007932 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 92.0 - Time prior to 1st pass: 92.0 + Time after variat. SCF: 15.0 + Time prior to 1st pass: 15.0 - Total DFT energy = -114.483254612416 - One electron energy = -216.058594140698 - Coulomb energy = 85.611263667723 - Exchange-Corr. energy = -14.677164078100 - Nuclear repulsion energy = 30.641239938659 + Total DFT energy = -114.483254562261 + One electron energy = -216.058590861206 + Coulomb energy = 85.611261216015 + Exchange-Corr. energy = -14.677163614421 + Nuclear repulsion energy = 30.641238697352 - Numeric. integr. density = 15.999999976781 + Numeric. integr. density = 15.999999985574 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -5488,19 +5605,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003294 0.003080 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002001 0.001939 0.000000 - 3 C -0.796005 0.425570 0.000000 0.012454 -0.013738 0.000000 - 4 H on 0.004865 -1.469265 0.000000 -0.007158 0.008719 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003295 0.003080 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002002 0.001939 0.000000 + 3 C -0.796000 0.425571 0.000000 0.012456 -0.013738 0.000000 + 4 H on 0.004870 -1.469265 0.000000 -0.007159 0.008719 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944737533745 - + HIGH + MODEL -114.483254612416 - - LOW + MODEL -112.352729974560 + + + LOW + REAL -150.944737548327 + + HIGH + MODEL -114.483254562261 + - LOW + MODEL -112.352729934759 ------------ - = ONIOM2 -153.075262171601 + = ONIOM2 -153.075262175828 @@ -5508,46 +5625,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.000260 -0.000482 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000054 -0.000068 0.000000 - 3 C -0.796005 0.425570 0.000000 0.000152 0.000748 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 2(-) wall time: 137.7 date: Tue Nov 2 09:13:22 2010 + 1 O 0.492333 2.387352 0.000000 -0.000261 -0.000482 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000054 -0.000067 0.000000 + 3 C -0.796000 0.425571 0.000000 0.000153 0.000748 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(-) wall time: 15.5 date: Wed Sep 13 19:44:10 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5556,53 +5673,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 15.5s - Forming initial guess at 138.5s - - - Starting SCF solution at 138.5s + Starting SCF solution at 15.5s Final RHF results ------------------ - Total SCF energy = -150.944650333520 - One-electron energy = -342.077313522325 - Two-electron energy = 122.630028601682 - Nuclear repulsion energy = 68.502634587123 + Total SCF energy = -150.944650347837 + One-electron energy = -342.077268726460 + Two-electron energy = 122.630005405342 + Nuclear repulsion energy = 68.502612973281 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.026304 0.041754 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006668 0.003058 0.000000 - 3 C -0.796005 0.423570 0.000000 -0.021055 -0.044642 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.026303 0.041754 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006669 0.003058 0.000000 + 3 C -0.796000 0.423571 0.000000 -0.021053 -0.044642 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5611,65 +5728,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 15.6s - Forming initial guess at 139.0s - - - Starting SCF solution at 139.0s + Starting SCF solution at 15.6s Final RHF results ------------------ - Total SCF energy = -112.352619030148 - One-electron energy = -214.954675852141 - Two-electron energy = 71.973996403124 - Nuclear repulsion energy = 30.628060418869 + Total SCF energy = -112.352618990225 + One-electron energy = -214.954673055293 + Two-electron energy = 71.973994945883 + Nuclear repulsion energy = 30.628059119186 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.023278 0.045368 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008729 0.005073 0.000000 - 3 C -0.796005 0.423570 0.000000 -0.009356 -0.058898 0.000000 - 4 H on 0.004865 -1.469847 0.000000 -0.005193 0.008457 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.023277 0.045369 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008731 0.005073 -0.000000 + 3 C -0.796000 0.423571 0.000000 -0.009353 -0.058897 0.000000 + 4 H on 0.004870 -1.469847 0.000000 -0.005193 0.008456 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 97.0 - Time prior to 1st pass: 97.0 + Time after variat. SCF: 15.6 + Time prior to 1st pass: 15.6 - Total DFT energy = -114.483230794002 - One electron energy = -216.033907571589 - Coulomb energy = 85.599321592334 - Exchange-Corr. energy = -14.676705233616 - Nuclear repulsion energy = 30.628060418869 + Total DFT energy = -114.483230743695 + One electron energy = -216.033904185577 + Coulomb energy = 85.599319090406 + Exchange-Corr. energy = -14.676704767709 + Nuclear repulsion energy = 30.628059119186 - Numeric. integr. density = 15.999999976824 + Numeric. integr. density = 15.999999985532 - Total iterative time = 3.4s + Total iterative time = 0.4s @@ -5678,19 +5796,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.002757 0.004105 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002070 0.002073 0.000000 - 3 C -0.796005 0.423570 0.000000 0.012146 -0.015260 0.000000 - 4 H on 0.004865 -1.469847 0.000000 -0.007319 0.009082 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.002758 0.004105 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002071 0.002073 0.000000 + 3 C -0.796000 0.423571 0.000000 0.012148 -0.015260 0.000000 + 4 H on 0.004870 -1.469847 0.000000 -0.007320 0.009082 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944650333520 - + HIGH + MODEL -114.483230794002 - - LOW + MODEL -112.352619030148 + + + LOW + REAL -150.944650347837 + + HIGH + MODEL -114.483230743695 + - LOW + MODEL -112.352618990225 ------------ - = ONIOM2 -153.075262097375 + = ONIOM2 -153.075262101308 @@ -5698,46 +5816,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000269 0.000490 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.000008 0.000058 0.000000 - 3 C -0.796005 0.423570 0.000000 -0.000171 -0.000822 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(+) wall time: 144.9 date: Tue Nov 2 09:13:29 2010 + 1 O 0.492333 2.387352 0.000000 0.000268 0.000491 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.000009 0.000058 0.000000 + 3 C -0.796000 0.423571 0.000000 -0.000170 -0.000822 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(+) wall time: 16.2 date: Wed Sep 13 19:44:10 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5746,53 +5864,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 16.2s - Forming initial guess at 145.6s - - - Starting SCF solution at 145.6s + Starting SCF solution at 16.2s Final RHF results ------------------ - Total SCF energy = -150.944694332904 - One-electron energy = -342.080960390505 - Two-electron energy = 122.631104378746 - Nuclear repulsion energy = 68.505161678855 + Total SCF energy = -150.944694347359 + One-electron energy = -342.080915701542 + Two-electron energy = 122.631081259601 + Nuclear repulsion energy = 68.505140094582 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 -0.000083 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 -0.000068 - 3 C -0.796005 0.424570 0.001000 -0.020826 -0.043600 0.000244 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000083 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000068 + 3 C -0.796000 0.424571 0.001000 -0.020823 -0.043600 0.000244 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5801,65 +5919,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 16.3s - Forming initial guess at 146.1s - - - Starting SCF solution at 146.2s + Starting SCF solution at 16.3s Final RHF results ------------------ - Total SCF energy = -112.352674897643 - One-electron energy = -214.966322914873 - Two-electron energy = 71.979002188433 - Nuclear repulsion energy = 30.634645828797 + Total SCF energy = -112.352674857786 + One-electron energy = -214.966320163167 + Two-electron energy = 71.979000747112 + Nuclear repulsion energy = 30.634644558268 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 -0.000076 - 2 H -2.892520 0.533170 0.000000 -0.008692 0.004979 -0.000061 - 3 C -0.796005 0.424570 0.001000 -0.009140 -0.057857 0.000190 - 4 H on 0.004865 -1.469556 0.000291 -0.005091 0.008194 -0.000053 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044684 -0.000076 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000061 + 3 C -0.796000 0.424571 0.001000 -0.009137 -0.057857 0.000190 + 4 H on 0.004870 -1.469556 0.000291 -0.005091 0.008194 -0.000053 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 102.4 - Time prior to 1st pass: 102.4 + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 - Total DFT energy = -114.483242987695 - One electron energy = -216.046257881025 - Coulomb energy = 85.605304960083 - Exchange-Corr. energy = -14.676935895550 - Nuclear repulsion energy = 30.634645828797 + Total DFT energy = -114.483242933591 + One electron energy = -216.046254554137 + Coulomb energy = 85.605302490602 + Exchange-Corr. energy = -14.676935428324 + Nuclear repulsion energy = 30.634644558268 - Numeric. integr. density = 15.999999976721 + Numeric. integr. density = 15.999999977304 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -5868,19 +5987,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 -0.000050 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 -0.000054 - 3 C -0.796005 0.424570 0.001000 0.012299 -0.014500 0.000153 - 4 H on 0.004865 -1.469556 0.000291 -0.007239 0.008901 -0.000049 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 -0.000050 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000054 + 3 C -0.796000 0.424571 0.001000 0.012302 -0.014500 0.000153 + 4 H on 0.004870 -1.469556 0.000291 -0.007239 0.008900 -0.000049 + ONIOM summary ------------- - - + LOW + REAL -150.944694332904 - + HIGH + MODEL -114.483242987695 - - LOW + MODEL -112.352674897643 + + + LOW + REAL -150.944694347359 + + HIGH + MODEL -114.483242933591 + - LOW + MODEL -112.352674857786 ------------ - = ONIOM2 -153.075262422956 + = ONIOM2 -153.075262423164 @@ -5888,46 +6007,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 -0.000058 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 -0.000061 - 3 C -0.796005 0.424570 0.001000 -0.000011 -0.000037 0.000209 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(-) wall time: 151.5 date: Tue Nov 2 09:13:35 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000058 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 -0.000061 + 3 C -0.796000 0.424571 0.001000 -0.000009 -0.000038 0.000209 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 3 xyz: 3(-) wall time: 16.8 date: Wed Sep 13 19:44:11 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -5936,53 +6055,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 16.8s - Forming initial guess at 152.3s - - - Starting SCF solution at 152.3s + Starting SCF solution at 16.8s Final RHF results ------------------ - Total SCF energy = -150.944694332905 - One-electron energy = -342.080960424224 - Two-electron energy = 122.631104412464 - Nuclear repulsion energy = 68.505161678855 + Total SCF energy = -150.944694347359 + One-electron energy = -342.080915701542 + Two-electron energy = 122.631081259601 + Nuclear repulsion energy = 68.505140094582 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 0.000083 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 0.000068 - 3 C -0.796005 0.424570 -0.001000 -0.020826 -0.043600 -0.000244 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000083 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000068 + 3 C -0.796000 0.424571 -0.001000 -0.020823 -0.043600 -0.000244 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -5991,65 +6110,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 16.9s - Forming initial guess at 152.9s - - - Starting SCF solution at 152.9s + Starting SCF solution at 16.9s Final RHF results ------------------ - Total SCF energy = -112.352674897643 - One-electron energy = -214.966322912819 - Two-electron energy = 71.979002186378 - Nuclear repulsion energy = 30.634645828797 + Total SCF energy = -112.352674857786 + One-electron energy = -214.966320163167 + Two-electron energy = 71.979000747112 + Nuclear repulsion energy = 30.634644558268 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000076 - 2 H -2.892520 0.533170 0.000000 -0.008692 0.004979 0.000061 - 3 C -0.796005 0.424570 -0.001000 -0.009140 -0.057857 -0.000190 - 4 H on 0.004865 -1.469556 -0.000291 -0.005091 0.008194 0.000053 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044684 0.000076 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000061 + 3 C -0.796000 0.424571 -0.001000 -0.009137 -0.057857 -0.000190 + 4 H on 0.004870 -1.469556 -0.000291 -0.005091 0.008194 0.000053 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 107.4 - Time prior to 1st pass: 107.4 + Time after variat. SCF: 17.0 + Time prior to 1st pass: 17.0 - Total DFT energy = -114.483242987883 - One electron energy = -216.046229349438 - Coulomb energy = 85.605273835142 - Exchange-Corr. energy = -14.676933302384 - Nuclear repulsion energy = 30.634645828797 + Total DFT energy = -114.483242937476 + One electron energy = -216.046225998671 + Coulomb energy = 85.605271337972 + Exchange-Corr. energy = -14.676932835045 + Nuclear repulsion energy = 30.634644558268 - Numeric. integr. density = 15.999999977065 + Numeric. integr. density = 15.999999985358 - Total iterative time = 2.4s + Total iterative time = 0.3s @@ -6058,19 +6178,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000050 - 2 H -2.892520 0.533170 0.000000 -0.002035 0.002006 0.000054 - 3 C -0.796005 0.424570 -0.001000 0.012299 -0.014500 -0.000154 - 4 H on 0.004865 -1.469556 -0.000291 -0.007239 0.008901 0.000049 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 0.000050 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000054 + 3 C -0.796000 0.424571 -0.001000 0.012301 -0.014500 -0.000154 + 4 H on 0.004870 -1.469556 -0.000291 -0.007239 0.008900 0.000049 + ONIOM summary ------------- - - + LOW + REAL -150.944694332905 - + HIGH + MODEL -114.483242987883 - - LOW + MODEL -112.352674897643 + + + LOW + REAL -150.944694347359 + + HIGH + MODEL -114.483242937476 + - LOW + MODEL -112.352674857786 ------------ - = ONIOM2 -153.075262423144 + = ONIOM2 -153.075262427049 @@ -6078,46 +6198,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 0.000058 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 0.000061 - 3 C -0.796005 0.424570 -0.001000 -0.000011 -0.000038 -0.000209 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000000 0.000000 0.000000 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(+) wall time: 157.7 date: Tue Nov 2 09:13:42 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000058 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 0.000061 + 3 C -0.796000 0.424571 -0.001000 -0.000009 -0.000038 -0.000209 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000000 0.000000 0.000000 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(+) wall time: 17.4 date: Wed Sep 13 19:44:11 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -6126,53 +6246,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 17.4s - Forming initial guess at 158.5s - - - Starting SCF solution at 158.5s + Starting SCF solution at 17.4s Final RHF results ------------------ - Total SCF energy = -150.944694417170 - One-electron energy = -342.081726599668 - Two-electron energy = 122.631397312972 - Nuclear repulsion energy = 68.505634869526 + Total SCF energy = -150.944694432014 + One-electron energy = -342.081681894654 + Two-electron energy = 122.631374171010 + Nuclear repulsion energy = 68.505613291630 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025952 0.041097 -0.000002 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002968 -0.000001 - 3 C -0.796005 0.424570 0.000000 -0.020817 -0.043592 0.000017 - 4 H -0.295282 -3.276078 1.662999 -0.000010 -0.000004 -0.000003 - 5 H -0.294282 -3.276078 -1.662999 0.000090 0.000050 0.000120 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041097 -0.000002 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002968 -0.000001 + 3 C -0.796000 0.424571 0.000000 -0.020815 -0.043592 0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000010 -0.000004 -0.000003 + 5 H -0.294286 -3.276076 -1.662998 0.000090 0.000050 0.000120 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -6181,65 +6301,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 17.5s - Forming initial guess at 159.0s - - - Starting SCF solution at 159.0s + Starting SCF solution at 17.5s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 111.9 - Time prior to 1st pass: 111.9 + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 - Total DFT energy = -114.483243057345 - One electron energy = -216.046214142141 - Coulomb energy = 85.605253608131 - Exchange-Corr. energy = -14.676930710942 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007140 + One electron energy = -216.046210809540 + Coulomb energy = 85.605251131521 + Exchange-Corr. energy = -14.676930246200 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985565 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -6248,19 +6369,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694417170 - + HIGH + MODEL -114.483243057345 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694432014 + + HIGH + MODEL -114.483243007140 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262489745 + = ONIOM2 -153.075262494240 @@ -6268,46 +6389,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000004 0.000007 -0.000002 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000006 -0.000001 - 3 C -0.796005 0.424570 0.000000 -0.000002 -0.000029 0.000017 - 4 H -0.295282 -3.276078 1.662999 -0.000010 -0.000004 -0.000003 - 5 H -0.294282 -3.276078 -1.662999 0.000090 0.000050 0.000120 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(-) wall time: 164.4 date: Tue Nov 2 09:13:48 2010 + 1 O 0.492333 2.387352 0.000000 0.000003 0.000007 -0.000002 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000006 -0.000001 + 3 C -0.796000 0.424571 0.000000 -0.000001 -0.000029 0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000010 -0.000004 -0.000003 + 5 H -0.294286 -3.276076 -1.662998 0.000090 0.000050 0.000120 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(-) wall time: 18.0 date: Wed Sep 13 19:44:12 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -6316,53 +6437,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 18.0s - Forming initial guess at 165.1s - - - Starting SCF solution at 165.1s + Starting SCF solution at 18.1s Final RHF results ------------------ - Total SCF energy = -150.944694386233 - One-electron energy = -342.080204252104 - Two-electron energy = 122.630815990289 - Nuclear repulsion energy = 68.504693875582 + Total SCF energy = -150.944694400297 + One-electron energy = -342.080159513224 + Two-electron energy = 122.630792827990 + Nuclear repulsion energy = 68.504672284937 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041093 0.000002 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002970 0.000001 - 3 C -0.796005 0.424570 0.000000 -0.020834 -0.043609 -0.000017 - 4 H -0.295282 -3.276078 1.662999 -0.000021 -0.000021 -0.000031 - 5 H -0.296282 -3.276078 -1.662999 -0.000121 -0.000075 -0.000086 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025952 0.041093 0.000002 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002970 0.000001 + 3 C -0.796000 0.424571 0.000000 -0.020831 -0.043609 -0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000021 -0.000021 -0.000031 + 5 H -0.296286 -3.276076 -1.662998 -0.000122 -0.000075 -0.000085 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -6371,65 +6492,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 18.2s - Forming initial guess at 165.7s - - - Starting SCF solution at 165.7s + Starting SCF solution at 18.2s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 116.9 - Time prior to 1st pass: 116.9 + Time after variat. SCF: 18.2 + Time prior to 1st pass: 18.2 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214541086 - Coulomb energy = 85.605254063272 - Exchange-Corr. energy = -14.676930767138 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007141 + One electron energy = -216.046211208229 + Coulomb energy = 85.605251586372 + Exchange-Corr. energy = -14.676930302362 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985571 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -6438,19 +6560,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694386233 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694400297 + + HIGH + MODEL -114.483243007141 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262458809 + = ONIOM2 -153.075262462525 @@ -6458,46 +6580,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000003 0.000002 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000004 0.000002 - 3 C -0.796005 0.424570 0.000000 -0.000019 -0.000046 -0.000017 - 4 H -0.295282 -3.276078 1.662999 -0.000021 -0.000021 -0.000031 - 5 H -0.296282 -3.276078 -1.662999 -0.000121 -0.000075 -0.000086 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(+) wall time: 169.4 date: Tue Nov 2 09:13:53 2010 + 1 O 0.492333 2.387352 0.000000 0.000005 0.000003 0.000002 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000003 0.000001 + 3 C -0.796000 0.424571 0.000000 -0.000017 -0.000046 -0.000017 + 4 H -0.295286 -3.276076 1.662998 -0.000021 -0.000021 -0.000031 + 5 H -0.296286 -3.276076 -1.662998 -0.000122 -0.000075 -0.000085 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(+) wall time: 18.5 date: Wed Sep 13 19:44:13 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -6506,53 +6628,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 18.6s - Forming initial guess at 170.2s - - - Starting SCF solution at 170.2s + Starting SCF solution at 18.6s Final RHF results ------------------ - Total SCF energy = -150.944694381768 - One-electron energy = -342.083432048127 - Two-electron energy = 122.632258811421 - Nuclear repulsion energy = 68.506478854938 + Total SCF energy = -150.944694396245 + One-electron energy = -342.083387312790 + Two-electron energy = 122.632235647653 + Nuclear repulsion energy = 68.506457268892 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025957 0.041093 0.000003 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002971 0.000003 - 3 C -0.796005 0.424570 0.000000 -0.020843 -0.043621 -0.000032 - 4 H -0.295282 -3.276078 1.662999 -0.000007 0.000003 0.000005 - 5 H -0.295282 -3.275078 -1.662999 0.000047 0.000158 0.000183 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025956 0.041093 0.000003 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002971 0.000003 + 3 C -0.796000 0.424571 0.000000 -0.020840 -0.043621 -0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000007 0.000003 0.000005 + 5 H -0.295286 -3.275076 -1.662998 0.000047 0.000158 0.000183 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -6561,65 +6683,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 18.7s - Forming initial guess at 170.7s - - - Starting SCF solution at 170.8s + Starting SCF solution at 18.7s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 120.3 - Time prior to 1st pass: 120.3 + Time after variat. SCF: 18.7 + Time prior to 1st pass: 18.7 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214363426 - Coulomb energy = 85.605253862057 - Exchange-Corr. energy = -14.676930743584 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007140 + One electron energy = -216.046211030194 + Coulomb energy = 85.605251384738 + Exchange-Corr. energy = -14.676930278763 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985567 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -6628,19 +6751,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694381768 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694396245 + + HIGH + MODEL -114.483243007140 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262454344 + = ONIOM2 -153.075262458472 @@ -6648,46 +6771,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000009 0.000002 0.000003 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000003 0.000003 - 3 C -0.796005 0.424570 0.000000 -0.000028 -0.000058 -0.000032 - 4 H -0.295282 -3.276078 1.662999 -0.000007 0.000003 0.000005 - 5 H -0.295282 -3.275078 -1.662999 0.000047 0.000158 0.000183 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(-) wall time: 174.4 date: Tue Nov 2 09:13:58 2010 + 1 O 0.492333 2.387352 0.000000 0.000008 0.000003 0.000003 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000003 0.000003 + 3 C -0.796000 0.424571 0.000000 -0.000026 -0.000058 -0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000007 0.000003 0.000005 + 5 H -0.295286 -3.275076 -1.662998 0.000047 0.000158 0.000183 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(-) wall time: 19.0 date: Wed Sep 13 19:44:13 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -6696,53 +6819,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 19.1s - Forming initial guess at 175.2s - - - Starting SCF solution at 175.2s + Starting SCF solution at 19.1s Final RHF results ------------------ - Total SCF energy = -150.944694356842 - One-electron energy = -342.078499675843 - Two-electron energy = 122.629954823547 - Nuclear repulsion energy = 68.503850495455 + Total SCF energy = -150.944694371275 + One-electron energy = -342.078454991367 + Two-electron energy = 122.629931707140 + Nuclear repulsion energy = 68.503828912952 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025948 0.041097 -0.000003 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002967 -0.000003 - 3 C -0.796005 0.424570 0.000000 -0.020808 -0.043580 0.000032 - 4 H -0.295282 -3.276078 1.662999 -0.000024 -0.000028 -0.000039 - 5 H -0.295282 -3.277078 -1.662999 -0.000078 -0.000183 -0.000149 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025947 0.041098 -0.000003 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002967 -0.000003 + 3 C -0.796000 0.424571 0.000000 -0.020806 -0.043580 0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000025 -0.000028 -0.000040 + 5 H -0.295286 -3.277076 -1.662998 -0.000078 -0.000183 -0.000149 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -6751,65 +6874,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 19.2s - Forming initial guess at 175.8s - - - Starting SCF solution at 175.8s + Starting SCF solution at 19.2s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 123.6 - Time prior to 1st pass: 123.6 + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214444478 - Coulomb energy = 85.605253956699 - Exchange-Corr. energy = -14.676930757173 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007128 + One electron energy = -216.046211111809 + Coulomb energy = 85.605251480016 + Exchange-Corr. energy = -14.676930292412 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985530 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -6818,19 +6942,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694356842 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694371275 + + HIGH + MODEL -114.483243007128 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262429417 + = ONIOM2 -153.075262433489 @@ -6838,46 +6962,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000000 0.000007 -0.000003 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000007 -0.000003 - 3 C -0.796005 0.424570 0.000000 0.000007 -0.000017 0.000032 - 4 H -0.295282 -3.276078 1.662999 -0.000024 -0.000028 -0.000039 - 5 H -0.295282 -3.277078 -1.662999 -0.000078 -0.000183 -0.000149 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(+) wall time: 179.5 date: Tue Nov 2 09:14:03 2010 + 1 O 0.492333 2.387352 0.000000 -0.000000 0.000007 -0.000003 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000006 -0.000003 + 3 C -0.796000 0.424571 0.000000 0.000008 -0.000017 0.000032 + 4 H -0.295286 -3.276076 1.662998 -0.000025 -0.000028 -0.000040 + 5 H -0.295286 -3.277076 -1.662998 -0.000078 -0.000183 -0.000149 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(+) wall time: 19.5 date: Wed Sep 13 19:44:14 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -6886,53 +7010,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 19.5s - Forming initial guess at 180.2s - - - Starting SCF solution at 180.2s + Starting SCF solution at 19.6s Final RHF results ------------------ - Total SCF energy = -150.944694269160 - One-electron energy = -342.083598357108 - Two-electron energy = 122.632230144004 - Nuclear repulsion energy = 68.506673943944 + Total SCF energy = -150.944694283497 + One-electron energy = -342.083553631702 + Two-electron energy = 122.632206989585 + Nuclear repulsion energy = 68.506652358620 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041098 -0.000001 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020824 -0.043598 0.000007 - 4 H -0.295282 -3.276078 1.662999 -0.000030 -0.000035 -0.000038 - 5 H -0.295282 -3.276078 -1.661999 0.000087 0.000154 0.000354 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025952 0.041098 -0.000001 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020822 -0.043598 0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000030 -0.000035 -0.000038 + 5 H -0.295286 -3.276076 -1.661998 0.000087 0.000154 0.000354 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -6941,65 +7065,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 19.7s - Forming initial guess at 180.8s - - - Starting SCF solution at 180.8s + Starting SCF solution at 19.7s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 127.0 - Time prior to 1st pass: 127.0 + Time after variat. SCF: 19.7 + Time prior to 1st pass: 19.7 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214466534 - Coulomb energy = 85.605253981102 - Exchange-Corr. energy = -14.676930759520 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007128 + One electron energy = -216.046211133608 + Coulomb energy = 85.605251504132 + Exchange-Corr. energy = -14.676930294730 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985530 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -7008,19 +7133,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694269160 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694283497 + + HIGH + MODEL -114.483243007128 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262341736 + = ONIOM2 -153.075262345712 @@ -7028,46 +7153,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000008 -0.000001 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.000009 -0.000035 0.000007 - 4 H -0.295282 -3.276078 1.662999 -0.000030 -0.000035 -0.000038 - 5 H -0.295282 -3.276078 -1.661999 0.000087 0.000154 0.000354 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(-) wall time: 184.6 date: Tue Nov 2 09:14:08 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000008 -0.000001 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000008 -0.000035 0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000030 -0.000035 -0.000038 + 5 H -0.295286 -3.276076 -1.661998 0.000087 0.000154 0.000354 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(-) wall time: 20.0 date: Wed Sep 13 19:44:14 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -7076,53 +7201,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 20.0s - Forming initial guess at 185.4s - - - Starting SCF solution at 185.4s + Starting SCF solution at 20.1s Final RHF results ------------------ - Total SCF energy = -150.944694303224 - One-electron energy = -342.078334076770 - Two-electron energy = 122.629983713917 - Nuclear repulsion energy = 68.503656059630 + Total SCF energy = -150.944694317796 + One-electron energy = -342.078289340725 + Two-electron energy = 122.629960546524 + Nuclear repulsion energy = 68.503634476405 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025952 0.041092 0.000001 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002968 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020827 -0.043603 -0.000007 - 4 H -0.295282 -3.276078 1.662999 -0.000001 0.000010 0.000004 - 5 H -0.295282 -3.276078 -1.663999 -0.000118 -0.000178 -0.000320 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041092 0.000001 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020824 -0.043603 -0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000002 0.000010 0.000004 + 5 H -0.295286 -3.276076 -1.663998 -0.000118 -0.000178 -0.000320 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -7131,65 +7256,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 20.1s - Forming initial guess at 186.0s - - - Starting SCF solution at 186.0s + Starting SCF solution at 20.2s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 130.4 - Time prior to 1st pass: 130.4 + Time after variat. SCF: 20.2 + Time prior to 1st pass: 20.2 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214389800 - Coulomb energy = 85.605253893663 - Exchange-Corr. energy = -14.676930748816 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007140 + One electron energy = -216.046211056841 + Coulomb energy = 85.605251416658 + Exchange-Corr. energy = -14.676930284035 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985566 - Total iterative time = 1.4s + Total iterative time = 0.2s @@ -7198,19 +7324,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694303224 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694317796 + + HIGH + MODEL -114.483243007140 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262375799 + = ONIOM2 -153.075262380022 @@ -7218,46 +7344,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000004 0.000002 0.000001 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.000012 -0.000040 -0.000007 - 4 H -0.295282 -3.276078 1.662999 -0.000001 0.000010 0.000004 - 5 H -0.295282 -3.276078 -1.663999 -0.000118 -0.000178 -0.000320 - 6 H 2.382197 -2.152550 0.000000 0.000000 0.000000 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(+) wall time: 189.7 date: Tue Nov 2 09:14:14 2010 + 1 O 0.492333 2.387352 0.000000 0.000003 0.000002 0.000001 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000010 -0.000040 -0.000007 + 4 H -0.295286 -3.276076 1.662998 -0.000002 0.000010 0.000004 + 5 H -0.295286 -3.276076 -1.663998 -0.000118 -0.000178 -0.000320 + 6 H 2.382200 -2.152559 0.000000 0.000000 0.000000 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(+) wall time: 20.5 date: Wed Sep 13 19:44:15 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -7266,53 +7392,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 20.5s - Forming initial guess at 190.5s - - - Starting SCF solution at 190.5s + Starting SCF solution at 20.6s Final RHF results ------------------ - Total SCF energy = -150.944694170538 - One-electron energy = -342.077439915432 - Two-electron energy = 122.629579276948 - Nuclear repulsion energy = 68.503166467946 + Total SCF energy = -150.944694185919 + One-electron energy = -342.077395212199 + Two-electron energy = 122.629556144004 + Nuclear repulsion energy = 68.503144882275 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025954 0.041092 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006632 0.002970 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020836 -0.043602 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000020 -0.000009 0.000023 - 6 H 2.383197 -2.152550 0.000000 0.000525 0.000030 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025953 0.041092 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006633 0.002970 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020834 -0.043602 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000020 -0.000009 0.000023 + 6 H 2.383200 -2.152559 0.000000 0.000525 0.000030 -0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -7321,65 +7447,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 20.7s - Forming initial guess at 191.1s - - - Starting SCF solution at 191.1s + Starting SCF solution at 20.7s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 133.8 - Time prior to 1st pass: 133.8 + Time after variat. SCF: 20.8 + Time prior to 1st pass: 20.8 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214477185 - Coulomb energy = 85.605253993381 - Exchange-Corr. energy = -14.676930761148 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007128 + One electron energy = -216.046211144569 + Coulomb energy = 85.605251516755 + Exchange-Corr. energy = -14.676930296392 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985530 - Total iterative time = 1.4s + Total iterative time = 0.2s @@ -7388,19 +7515,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694170538 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694185919 + + HIGH + MODEL -114.483243007128 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262243114 + = ONIOM2 -153.075262248133 @@ -7408,46 +7535,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000006 0.000002 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000024 -0.000004 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.000021 -0.000039 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000020 -0.000009 0.000023 - 6 H 2.383197 -2.152550 0.000000 0.000525 0.000030 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(-) wall time: 194.9 date: Tue Nov 2 09:14:19 2010 + 1 O 0.492333 2.387352 0.000000 0.000006 0.000002 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000023 -0.000004 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000020 -0.000039 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000020 -0.000009 0.000023 + 6 H 2.383200 -2.152559 0.000000 0.000525 0.000030 -0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(-) wall time: 21.1 date: Wed Sep 13 19:44:15 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -7456,53 +7583,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 21.1s - Forming initial guess at 195.6s - - - Starting SCF solution at 195.6s + Starting SCF solution at 21.1s Final RHF results ------------------ - Total SCF energy = -150.944694255372 - One-electron energy = -342.084493451910 - Two-electron energy = 122.632634821989 - Nuclear repulsion energy = 68.507164374549 + Total SCF energy = -150.944694268898 + One-electron energy = -342.084448832416 + Two-electron energy = 122.632611771840 + Nuclear repulsion energy = 68.507142791678 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025951 0.041098 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006634 0.002968 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020815 -0.043598 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000011 -0.000015 0.000011 - 6 H 2.381197 -2.152550 0.000000 -0.000441 -0.000010 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025950 0.041098 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006635 0.002968 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020813 -0.043598 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000012 -0.000015 0.000011 + 6 H 2.381200 -2.152559 0.000000 -0.000442 -0.000010 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -7511,65 +7638,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 21.2s - Forming initial guess at 196.2s - - - Starting SCF solution at 196.2s + Starting SCF solution at 21.2s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 137.2 - Time prior to 1st pass: 137.2 + Time after variat. SCF: 21.3 + Time prior to 1st pass: 21.3 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214478575 - Coulomb energy = 85.605253994958 - Exchange-Corr. energy = -14.676930761335 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243006990 + One electron energy = -216.046211146870 + Coulomb energy = 85.605251519401 + Exchange-Corr. energy = -14.676930296599 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985133 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -7578,19 +7706,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694255372 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694268898 + + HIGH + MODEL -114.483243006990 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262327947 + = ONIOM2 -153.075262330975 @@ -7598,46 +7726,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000003 0.000008 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000022 -0.000006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000000 -0.000035 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000011 -0.000015 0.000011 - 6 H 2.381197 -2.152550 0.000000 -0.000441 -0.000010 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(+) wall time: 199.8 date: Tue Nov 2 09:14:24 2010 + 1 O 0.492333 2.387352 0.000000 0.000002 0.000008 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000021 -0.000005 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000001 -0.000035 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000012 -0.000015 0.000011 + 6 H 2.381200 -2.152559 0.000000 -0.000442 -0.000010 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(+) wall time: 21.6 date: Wed Sep 13 19:44:16 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -7646,53 +7774,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 21.6s - Forming initial guess at 200.6s - - - Starting SCF solution at 200.6s + Starting SCF solution at 21.6s Final RHF results ------------------ - Total SCF energy = -150.944694409654 - One-electron energy = -342.081852966292 - Two-electron energy = 122.631575759600 - Nuclear repulsion energy = 68.505582797038 + Total SCF energy = -150.944694424255 + One-electron energy = -342.081808259782 + Two-electron energy = 122.631552618442 + Nuclear repulsion energy = 68.505561217085 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025949 0.041101 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006631 0.002962 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020778 -0.043595 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000038 -0.000012 0.000021 - 6 H 2.382197 -2.151550 0.000000 0.000063 0.000080 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025948 0.041101 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006633 0.002962 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020776 -0.043595 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000038 -0.000012 0.000021 + 6 H 2.382200 -2.151559 0.000000 0.000062 0.000080 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -7701,65 +7829,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 21.7s - Forming initial guess at 201.2s - - - Starting SCF solution at 201.2s + Starting SCF solution at 21.7s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 140.6 - Time prior to 1st pass: 140.6 + Time after variat. SCF: 21.8 + Time prior to 1st pass: 21.8 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214485669 - Coulomb energy = 85.605254003038 - Exchange-Corr. energy = -14.676930762321 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007128 + One electron energy = -216.046211156815 + Coulomb energy = 85.605251530710 + Exchange-Corr. energy = -14.676930298101 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985532 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -7768,19 +7897,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694409654 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694424255 + + HIGH + MODEL -114.483243007128 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262482230 + = ONIOM2 -153.075262486470 @@ -7788,46 +7917,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000001 0.000011 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000025 -0.000012 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000037 -0.000032 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000038 -0.000012 0.000021 - 6 H 2.382197 -2.151550 0.000000 0.000063 0.000080 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(-) wall time: 204.8 date: Tue Nov 2 09:14:29 2010 + 1 O 0.492333 2.387352 0.000000 0.000000 0.000011 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000024 -0.000012 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000038 -0.000032 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000038 -0.000012 0.000021 + 6 H 2.382200 -2.151559 0.000000 0.000062 0.000080 0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(-) wall time: 22.1 date: Wed Sep 13 19:44:16 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -7836,53 +7965,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 22.1s - Forming initial guess at 205.6s - - - Starting SCF solution at 205.6s + Starting SCF solution at 22.1s Final RHF results ------------------ - Total SCF energy = -150.944694429059 - One-electron energy = -342.080078012991 - Two-electron energy = 122.630637621608 - Nuclear repulsion energy = 68.504745962325 + Total SCF energy = -150.944694443367 + One-electron energy = -342.080033242623 + Two-electron energy = 122.630614425529 + Nuclear repulsion energy = 68.504724373727 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025956 0.041089 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006634 0.002976 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020873 -0.043605 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000007 -0.000013 0.000013 - 6 H 2.382197 -2.153550 0.000000 0.000023 -0.000061 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025955 0.041089 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006636 0.002976 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020870 -0.043605 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000006 -0.000013 0.000013 + 6 H 2.382200 -2.153559 0.000000 0.000022 -0.000061 -0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -7891,65 +8020,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 22.2s - Forming initial guess at 206.2s - - - Starting SCF solution at 206.2s + Starting SCF solution at 22.2s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 144.0 - Time prior to 1st pass: 144.0 + Time after variat. SCF: 22.3 + Time prior to 1st pass: 22.3 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214527529 - Coulomb energy = 85.605254050745 - Exchange-Corr. energy = -14.676930768169 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007128 + One electron energy = -216.046211218932 + Coulomb energy = 85.605251601502 + Exchange-Corr. energy = -14.676930306776 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985532 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -7958,19 +8088,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694429059 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694443367 + + HIGH + MODEL -114.483243007128 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262501634 + = ONIOM2 -153.075262505582 @@ -7978,46 +8108,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000008 -0.000001 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000022 0.000002 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.000058 -0.000042 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000007 -0.000013 0.000013 - 6 H 2.382197 -2.153550 0.000000 0.000023 -0.000061 0.000000 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(+) wall time: 209.9 date: Tue Nov 2 09:14:34 2010 + 1 O 0.492333 2.387352 0.000000 0.000007 -0.000001 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000021 0.000003 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000056 -0.000042 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000006 -0.000013 0.000013 + 6 H 2.382200 -2.153559 0.000000 0.000022 -0.000061 -0.000000 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(+) wall time: 22.6 date: Wed Sep 13 19:44:17 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8026,53 +8156,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 22.6s - Forming initial guess at 210.6s - - - Starting SCF solution at 210.6s + Starting SCF solution at 22.6s Final RHF results ------------------ - Total SCF energy = -150.944694420592 - One-electron energy = -342.080965250492 - Two-electron energy = 122.631106581291 - Nuclear repulsion energy = 68.505164248609 + Total SCF energy = -150.944694435047 + One-electron energy = -342.080920542509 + Two-electron energy = 122.631083443127 + Nuclear repulsion energy = 68.505142664335 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 -0.000001 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 0.000002 - 3 C -0.796005 0.424570 0.000000 -0.020826 -0.043600 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000054 -0.000011 0.000022 - 6 H 2.382197 -2.152550 0.001000 0.000043 0.000010 0.000068 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000001 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000002 + 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000054 -0.000011 0.000023 + 6 H 2.382200 -2.152559 0.001000 0.000042 0.000010 0.000068 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8081,65 +8211,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 22.7s - Forming initial guess at 211.2s - - - Starting SCF solution at 211.2s + Starting SCF solution at 22.7s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 147.4 - Time prior to 1st pass: 147.4 + Time after variat. SCF: 22.7 + Time prior to 1st pass: 22.7 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214478213 - Coulomb energy = 85.605253994513 - Exchange-Corr. energy = -14.676930761253 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007128 + One electron energy = -216.046211145285 + Coulomb energy = 85.605251517537 + Exchange-Corr. energy = -14.676930296458 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985533 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -8148,19 +8279,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694420592 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694435047 + + HIGH + MODEL -114.483243007128 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262493168 + = ONIOM2 -153.075262497263 @@ -8168,46 +8299,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 -0.000001 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 0.000002 - 3 C -0.796005 0.424570 0.000000 -0.000011 -0.000037 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000054 -0.000011 0.000022 - 6 H 2.382197 -2.152550 0.001000 0.000043 0.000010 0.000068 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(-) wall time: 214.9 date: Tue Nov 2 09:14:39 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000001 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 0.000002 + 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000054 -0.000011 0.000023 + 6 H 2.382200 -2.152559 0.001000 0.000042 0.000010 0.000068 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(-) wall time: 23.1 date: Wed Sep 13 19:44:17 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8216,53 +8347,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 23.1s - Forming initial guess at 215.7s - - - Starting SCF solution at 215.7s + Starting SCF solution at 23.1s Final RHF results ------------------ - Total SCF energy = -150.944694420592 - One-electron energy = -342.080965262877 - Two-electron energy = 122.631106593676 - Nuclear repulsion energy = 68.505164248609 + Total SCF energy = -150.944694435047 + One-electron energy = -342.080920542509 + Two-electron energy = 122.631083443127 + Nuclear repulsion energy = 68.505142664335 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 0.000001 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 -0.000002 - 3 C -0.796005 0.424570 0.000000 -0.020826 -0.043600 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000023 -0.000014 0.000012 - 6 H 2.382197 -2.152550 -0.001000 0.000043 0.000010 -0.000068 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000001 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000002 + 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000023 -0.000014 0.000012 + 6 H 2.382200 -2.152559 -0.001000 0.000042 0.000010 -0.000068 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8271,65 +8402,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 23.2s - Forming initial guess at 216.4s - - - Starting SCF solution at 216.4s + Starting SCF solution at 23.2s Final RHF results ------------------ - Total SCF energy = -112.352674984770 - One-electron energy = -214.966326939467 - Two-electron energy = 71.979003767090 - Nuclear repulsion energy = 30.634648187607 + Total SCF energy = -112.352674944913 + One-electron energy = -214.966324424094 + Two-electron energy = 71.979002562103 + Nuclear repulsion energy = 30.634646917078 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.005091 0.008194 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.005091 0.008194 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 150.7 - Time prior to 1st pass: 150.7 + Time after variat. SCF: 23.3 + Time prior to 1st pass: 23.3 - Total DFT energy = -114.483243057346 - One electron energy = -216.046214477905 - Coulomb energy = 85.605253994164 - Exchange-Corr. energy = -14.676930761211 - Nuclear repulsion energy = 30.634648187607 + Total DFT energy = -114.483243007168 + One electron energy = -216.046211144833 + Coulomb energy = 85.605251517016 + Exchange-Corr. energy = -14.676930296430 + Nuclear repulsion energy = 30.634646917078 - Numeric. integr. density = 15.999999976739 + Numeric. integr. density = 15.999999985639 - Total iterative time = 1.3s + Total iterative time = 0.2s @@ -8338,19 +8470,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 0.000000 - 4 H on 0.004865 -1.469556 0.000000 -0.007239 0.008901 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014499 -0.000000 + 4 H on 0.004870 -1.469556 0.000000 -0.007239 0.008900 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694420592 - + HIGH + MODEL -114.483243057346 - - LOW + MODEL -112.352674984770 + + + LOW + REAL -150.944694435047 + + HIGH + MODEL -114.483243007168 + - LOW + MODEL -112.352674944913 ------------ - = ONIOM2 -153.075262493167 + = ONIOM2 -153.075262497301 @@ -8358,46 +8490,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 0.000001 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 -0.000002 - 3 C -0.796005 0.424570 0.000000 -0.000011 -0.000037 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000023 -0.000014 0.000012 - 6 H 2.382197 -2.152550 -0.001000 0.000043 0.000010 -0.000068 - 7 C 0.333572 -2.246976 0.000000 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(+) wall time: 220.1 date: Tue Nov 2 09:14:44 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000001 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000005 -0.000002 + 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000023 -0.000014 0.000012 + 6 H 2.382200 -2.152559 -0.001000 0.000042 0.000010 -0.000068 + 7 C 0.333577 -2.246976 0.000000 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(+) wall time: 23.6 date: Wed Sep 13 19:44:18 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8406,53 +8538,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 23.6s - Forming initial guess at 220.9s - - - Starting SCF solution at 220.9s + Starting SCF solution at 23.6s Final RHF results ------------------ - Total SCF energy = -150.944692536034 - One-electron energy = -342.078597337518 - Two-electron energy = 122.630026491396 - Nuclear repulsion energy = 68.503878310088 + Total SCF energy = -150.944692548797 + One-electron energy = -342.078552534375 + Two-electron energy = 122.630003273216 + Nuclear repulsion energy = 68.503856712362 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025977 0.041067 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006638 0.003005 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020997 -0.043529 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000130 -0.000073 -0.000079 - 6 H 2.382197 -2.152550 0.000000 -0.000425 -0.000011 0.000000 - 7 C 0.334572 -2.246976 0.000000 0.002344 -0.000386 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025976 0.041068 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006640 0.003006 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020995 -0.043529 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000131 -0.000073 -0.000079 + 6 H 2.382200 -2.152559 0.000000 -0.000426 -0.000011 -0.000000 + 7 C 0.334577 -2.246976 0.000000 0.002345 -0.000386 -0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8461,65 +8593,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 23.7s - Forming initial guess at 221.4s - - - Starting SCF solution at 221.4s + Starting SCF solution at 23.7s Final RHF results ------------------ - Total SCF energy = -112.352678559260 - One-electron energy = -214.965776772961 - Two-electron energy = 71.978841830279 - Nuclear repulsion energy = 30.634256383421 + Total SCF energy = -112.352678519827 + One-electron energy = -214.965774019937 + Two-electron energy = 71.978840388292 + Nuclear repulsion energy = 30.634255111818 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022939 0.044661 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008695 0.005003 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009252 -0.057755 0.000000 - 4 H on 0.005574 -1.469556 0.000000 -0.004992 0.008092 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022938 0.044661 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008696 0.005003 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009249 -0.057755 -0.000000 + 4 H on 0.005579 -1.469556 0.000000 -0.004993 0.008091 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 154.2 - Time prior to 1st pass: 154.2 + Time after variat. SCF: 23.8 + Time prior to 1st pass: 23.8 - Total DFT energy = -114.483248162250 - One electron energy = -216.045609313372 - Coulomb energy = 85.604993428054 - Exchange-Corr. energy = -14.676888660352 - Nuclear repulsion energy = 30.634256383421 + Total DFT energy = -114.483248112387 + One electron energy = -216.045605978443 + Coulomb energy = 85.604990949800 + Exchange-Corr. energy = -14.676888195563 + Nuclear repulsion energy = 30.634255111818 - Numeric. integr. density = 15.999999976780 + Numeric. integr. density = 15.999999985611 - Total iterative time = 2.4s + Total iterative time = 0.3s @@ -8528,19 +8661,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003012 0.003573 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002042 0.002024 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012216 -0.014421 0.000000 - 4 H on 0.005574 -1.469556 0.000000 -0.007162 0.008824 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003013 0.003573 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002043 0.002025 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012218 -0.014421 0.000000 + 4 H on 0.005579 -1.469556 0.000000 -0.007162 0.008823 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944692536034 - + HIGH + MODEL -114.483248162250 - - LOW + MODEL -112.352678559260 + + + LOW + REAL -150.944692548797 + + HIGH + MODEL -114.483248112387 + - LOW + MODEL -112.352678519827 ------------ - = ONIOM2 -153.075262139023 + = ONIOM2 -153.075262141357 @@ -8548,46 +8681,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000026 -0.000021 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000014 0.000027 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.000160 0.000019 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000130 -0.000073 -0.000079 - 6 H 2.382197 -2.152550 0.000000 -0.000425 -0.000011 0.000000 - 7 C 0.334572 -2.246976 0.000000 0.000806 0.000133 0.000000 - - atom: 7 xyz: 1(-) wall time: 226.3 date: Tue Nov 2 09:14:50 2010 + 1 O 0.492333 2.387352 0.000000 0.000025 -0.000020 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000013 0.000027 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000159 0.000019 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000131 -0.000073 -0.000079 + 6 H 2.382200 -2.152559 0.000000 -0.000426 -0.000011 -0.000000 + 7 C 0.334577 -2.246976 0.000000 0.000807 0.000133 0.000000 + + atom: 7 xyz: 1(-) wall time: 24.2 date: Wed Sep 13 19:44:18 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8596,53 +8729,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 24.2s - Forming initial guess at 227.0s - - - Starting SCF solution at 227.0s + Starting SCF solution at 24.2s Final RHF results ------------------ - Total SCF energy = -150.944695524387 - One-electron energy = -342.083331448648 - Two-electron energy = 122.632185703926 - Nuclear repulsion energy = 68.506450220335 + Total SCF energy = -150.944695540540 + One-electron energy = -342.083286866924 + Two-electron energy = 122.632162676851 + Nuclear repulsion energy = 68.506428649533 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025928 0.041123 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006627 0.002932 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020654 -0.043672 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000099 0.000049 0.000113 - 6 H 2.382197 -2.152550 0.000000 0.000509 0.000031 0.000000 - 7 C 0.332572 -2.246976 0.000000 0.000646 -0.000511 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025927 0.041123 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006628 0.002933 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020651 -0.043672 -0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000099 0.000049 0.000113 + 6 H 2.382200 -2.152559 0.000000 0.000508 0.000030 0.000000 + 7 C 0.332577 -2.246976 0.000000 0.000648 -0.000512 0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8651,65 +8784,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 24.3s - Forming initial guess at 227.6s - - - Starting SCF solution at 227.6s + Starting SCF solution at 24.3s Final RHF results ------------------ - Total SCF energy = -112.352671340562 - One-electron energy = -214.966877084611 - Two-electron energy = 71.979165994632 - Nuclear repulsion energy = 30.635039749418 + Total SCF energy = -112.352671300281 + One-electron energy = -214.966874338589 + Two-electron energy = 71.979164558343 + Nuclear repulsion energy = 30.635038479965 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022906 0.044706 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008688 0.004956 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009029 -0.057959 0.000000 - 4 H on 0.004156 -1.469556 0.000000 -0.005189 0.008296 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022905 0.044706 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008689 0.004957 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009025 -0.057959 0.000000 + 4 H on 0.004161 -1.469556 0.000000 -0.005190 0.008296 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 158.6 - Time prior to 1st pass: 158.6 + Time after variat. SCF: 24.4 + Time prior to 1st pass: 24.4 - Total DFT energy = -114.483237897809 - One electron energy = -216.046888760942 - Coulomb energy = 85.605592490728 - Exchange-Corr. energy = -14.676981377013 - Nuclear repulsion energy = 30.635039749418 + Total DFT energy = -114.483237847258 + One electron energy = -216.046885429636 + Coulomb energy = 85.605590014588 + Exchange-Corr. energy = -14.676980912175 + Nuclear repulsion energy = 30.635038479965 - Numeric. integr. density = 15.999999976714 + Numeric. integr. density = 15.999999985533 - Total iterative time = 2.8s + Total iterative time = 0.3s @@ -8718,19 +8852,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003039 0.003614 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002029 0.001987 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012383 -0.014579 0.000000 - 4 H on 0.004156 -1.469556 0.000000 -0.007316 0.008978 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003039 0.003614 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002030 0.001988 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012385 -0.014579 0.000000 + 4 H on 0.004161 -1.469556 0.000000 -0.007316 0.008977 0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944695524387 - + HIGH + MODEL -114.483237897809 - - LOW + MODEL -112.352671340562 + + + LOW + REAL -150.944695540540 + + HIGH + MODEL -114.483237847258 + - LOW + MODEL -112.352671300281 ------------ - = ONIOM2 -153.075262081635 + = ONIOM2 -153.075262087517 @@ -8738,46 +8872,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.000016 0.000031 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000032 -0.000037 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000139 -0.000094 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000099 0.000049 0.000113 - 6 H 2.382197 -2.152550 0.000000 0.000509 0.000031 0.000000 - 7 C 0.332572 -2.246976 0.000000 -0.000862 -0.000028 0.000000 - - atom: 7 xyz: 2(+) wall time: 232.9 date: Tue Nov 2 09:14:57 2010 + 1 O 0.492333 2.387352 0.000000 -0.000017 0.000031 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000031 -0.000036 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000140 -0.000094 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000099 0.000049 0.000113 + 6 H 2.382200 -2.152559 0.000000 0.000508 0.000030 0.000000 + 7 C 0.332577 -2.246976 0.000000 -0.000860 -0.000029 0.000000 + + atom: 7 xyz: 2(+) wall time: 24.8 date: Wed Sep 13 19:44:19 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8786,53 +8920,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 24.8s - Forming initial guess at 233.6s - - - Starting SCF solution at 233.6s + Starting SCF solution at 24.8s Final RHF results ------------------ - Total SCF energy = -150.944694544497 - One-electron energy = -342.090982983924 - Two-electron energy = 122.636093234900 - Nuclear repulsion energy = 68.510195204527 + Total SCF energy = -150.944694559192 + One-electron energy = -342.090938183366 + Two-electron energy = 122.636070015219 + Nuclear repulsion energy = 68.510173608954 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025955 0.041040 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006639 0.002972 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020745 -0.043858 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000074 -0.000178 -0.000136 - 6 H 2.382197 -2.152550 0.000000 0.000021 -0.000066 0.000000 - 7 C 0.333572 -2.245976 0.000000 0.001556 0.000269 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025953 0.041041 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006640 0.002972 -0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020743 -0.043858 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000074 -0.000178 -0.000136 + 6 H 2.382200 -2.152559 0.000000 0.000020 -0.000066 0.000000 + 7 C 0.333577 -2.245976 0.000000 0.001558 0.000269 -0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -8841,65 +8975,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 24.9s - Forming initial guess at 234.2s - - - Starting SCF solution at 234.3s + Starting SCF solution at 24.9s Final RHF results ------------------ - Total SCF energy = -112.352669069457 - One-electron energy = -214.968663472928 - Two-electron energy = 71.980014574634 - Nuclear repulsion energy = 30.635979828837 + Total SCF energy = -112.352669029999 + One-electron energy = -214.968660722385 + Two-electron energy = 71.980013135571 + Nuclear repulsion energy = 30.635978556815 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022925 0.044654 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008697 0.004983 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009034 -0.058130 0.000000 - 4 H on 0.004865 -1.468847 0.000000 -0.005193 0.008492 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022923 0.044654 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008698 0.004983 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009031 -0.058129 -0.000000 + 4 H on 0.004870 -1.468847 0.000000 -0.005194 0.008492 0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 163.5 - Time prior to 1st pass: 163.5 + Time after variat. SCF: 25.0 + Time prior to 1st pass: 25.0 - Total DFT energy = -114.483236668967 - One electron energy = -216.048698200632 - Coulomb energy = 85.606536796197 - Exchange-Corr. energy = -14.677055093369 - Nuclear repulsion energy = 30.635979828837 + Total DFT energy = -114.483236618917 + One electron energy = -216.048694865036 + Coulomb energy = 85.606534317703 + Exchange-Corr. energy = -14.677054628400 + Nuclear repulsion energy = 30.635978556815 - Numeric. integr. density = 15.999999976344 + Numeric. integr. density = 15.999999984711 - Total iterative time = 2.4s + Total iterative time = 0.3s @@ -8908,19 +9043,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003026 0.003566 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012378 -0.014692 0.000000 - 4 H on 0.004865 -1.468847 0.000000 -0.007316 0.009120 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003027 0.003566 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002037 0.002007 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012380 -0.014692 0.000000 + 4 H on 0.004870 -1.468847 0.000000 -0.007316 0.009120 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944694544497 - + HIGH + MODEL -114.483236668967 - - LOW + MODEL -112.352669069457 + + + LOW + REAL -150.944694559192 + + HIGH + MODEL -114.483236618917 + - LOW + MODEL -112.352669029999 ------------ - = ONIOM2 -153.075262144007 + = ONIOM2 -153.075262148111 @@ -8928,46 +9063,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000004 -0.000048 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000022 -0.000005 0.000000 - 3 C -0.796005 0.424570 0.000000 0.000049 -0.000238 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000074 -0.000178 -0.000136 - 6 H 2.382197 -2.152550 0.000000 0.000021 -0.000066 0.000000 - 7 C 0.333572 -2.245976 0.000000 0.000051 0.000714 0.000000 - - atom: 7 xyz: 2(-) wall time: 239.1 date: Tue Nov 2 09:15:03 2010 + 1 O 0.492333 2.387352 0.000000 0.000003 -0.000048 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000021 -0.000005 0.000000 + 3 C -0.796000 0.424571 0.000000 0.000051 -0.000238 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000074 -0.000178 -0.000136 + 6 H 2.382200 -2.152559 0.000000 0.000020 -0.000066 0.000000 + 7 C 0.333577 -2.245976 0.000000 0.000053 0.000714 -0.000000 + + atom: 7 xyz: 2(-) wall time: 25.4 date: Wed Sep 13 19:44:20 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -8976,53 +9111,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 25.4s - Forming initial guess at 239.8s - - - Starting SCF solution at 239.9s + Starting SCF solution at 25.4s Final RHF results ------------------ - Total SCF energy = -150.944693647672 - One-electron energy = -342.070952618076 - Two-electron energy = 122.626122579802 - Nuclear repulsion energy = 68.500136390601 + Total SCF energy = -150.944693661864 + One-electron energy = -342.070907951231 + Two-electron energy = 122.626099471753 + Nuclear repulsion energy = 68.500114817613 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025951 0.041149 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.006626 0.002966 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.020906 -0.043343 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000043 0.000154 0.000170 - 6 H 2.382197 -2.152550 0.000000 0.000065 0.000086 0.000000 - 7 C 0.333572 -2.247976 0.000000 0.001431 -0.001165 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.025949 0.041150 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.006628 0.002966 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.020903 -0.043343 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000043 0.000154 0.000170 + 6 H 2.382200 -2.152559 0.000000 0.000064 0.000086 0.000000 + 7 C 0.333577 -2.247976 0.000000 0.001433 -0.001166 -0.000000 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -9031,65 +9166,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 25.5s - Forming initial guess at 240.4s - - - Starting SCF solution at 240.4s + Starting SCF solution at 25.5s Final RHF results ------------------ - Total SCF energy = -112.352680688910 - One-electron energy = -214.963991508057 - Two-electron energy = 71.977993603655 - Nuclear repulsion energy = 30.633317215493 + Total SCF energy = -112.352680648654 + One-electron energy = -214.963988777294 + Two-electron energy = 71.977992182183 + Nuclear repulsion energy = 30.633315946457 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022920 0.044712 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.008686 0.004976 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.009246 -0.057585 0.000000 - 4 H on 0.004865 -1.470265 0.000000 -0.004989 0.007897 0.000000 - + 1 O 0.492333 2.387352 0.000000 0.022919 0.044713 0.000000 + 2 H -2.892519 0.533166 0.000000 -0.008687 0.004976 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.009243 -0.057585 -0.000000 + 4 H on 0.004870 -1.470265 0.000000 -0.004989 0.007896 -0.000000 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 167.9 - Time prior to 1st pass: 167.9 + Time after variat. SCF: 25.6 + Time prior to 1st pass: 25.6 - Total DFT energy = -114.483249290225 - One electron energy = -216.043651869743 - Coulomb energy = 85.603882986459 - Exchange-Corr. energy = -14.676797622434 - Nuclear repulsion energy = 30.633317215493 + Total DFT energy = -114.483249239680 + One electron energy = -216.043648539169 + Coulomb energy = 85.603880510699 + Exchange-Corr. energy = -14.676797157667 + Nuclear repulsion energy = 30.633315946457 - Numeric. integr. density = 15.999999977210 + Numeric. integr. density = 15.999999985965 - Total iterative time = 2.9s + Total iterative time = 0.3s @@ -9098,19 +9234,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003620 0.000000 - 2 H -2.892520 0.533170 0.000000 -0.002035 0.002005 0.000000 - 3 C -0.796005 0.424570 0.000000 0.012222 -0.014307 0.000000 - 4 H on 0.004865 -1.470265 0.000000 -0.007162 0.008681 0.000000 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003620 -0.000000 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000000 + 3 C -0.796000 0.424571 0.000000 0.012224 -0.014307 0.000000 + 4 H on 0.004870 -1.470265 0.000000 -0.007162 0.008681 -0.000000 + ONIOM summary ------------- - - + LOW + REAL -150.944693647672 - + HIGH + MODEL -114.483249290225 - - LOW + MODEL -112.352680688910 + + + LOW + REAL -150.944693661864 + + HIGH + MODEL -114.483249239680 + - LOW + MODEL -112.352680648654 ------------ - = ONIOM2 -153.075262248988 + = ONIOM2 -153.075262252890 @@ -9118,46 +9254,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000057 0.000000 - 2 H -2.892520 0.533170 0.000000 0.000024 -0.000005 0.000000 - 3 C -0.796005 0.424570 0.000000 -0.000071 0.000163 0.000000 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000043 0.000154 0.000170 - 6 H 2.382197 -2.152550 0.000000 0.000065 0.000086 0.000000 - 7 C 0.333572 -2.247976 0.000000 -0.000110 -0.000609 0.000000 - - atom: 7 xyz: 3(+) wall time: 245.9 date: Tue Nov 2 09:15:10 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000058 -0.000000 + 2 H -2.892519 0.533166 0.000000 0.000024 -0.000004 0.000000 + 3 C -0.796000 0.424571 0.000000 -0.000069 0.000163 0.000000 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000043 0.000154 0.000170 + 6 H 2.382200 -2.152559 0.000000 0.000064 0.000086 0.000000 + 7 C 0.333577 -2.247976 0.000000 -0.000108 -0.000609 -0.000000 + + atom: 7 xyz: 3(+) wall time: 26.1 date: Wed Sep 13 19:44:20 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -9166,53 +9302,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 26.1s - Forming initial guess at 246.6s - - - Starting SCF solution at 246.7s + Starting SCF solution at 26.1s Final RHF results ------------------ - Total SCF energy = -150.944694056803 - One-electron energy = -342.080963859163 - Two-electron energy = 122.631105815598 - Nuclear repulsion energy = 68.505163986762 + Total SCF energy = -150.944694071258 + One-electron energy = -342.080919152936 + Two-electron energy = 122.631082679191 + Nuclear repulsion energy = 68.505142402487 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 0.000024 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 0.000019 - 3 C -0.796005 0.424570 0.000000 -0.020826 -0.043600 -0.000106 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000108 -0.000176 -0.000309 - 6 H 2.382197 -2.152550 0.000000 0.000043 0.000010 -0.000080 - 7 C 0.333572 -2.246976 0.001000 0.001494 -0.000449 0.000796 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 0.000023 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 0.000019 + 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 -0.000106 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000108 -0.000176 -0.000309 + 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 -0.000080 + 7 C 0.333577 -2.246976 0.001000 0.001495 -0.000450 0.000796 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -9221,65 +9357,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 26.2s - Forming initial guess at 247.2s - - - Starting SCF solution at 247.2s + Starting SCF solution at 26.2s Final RHF results ------------------ - Total SCF energy = -112.352674980478 - One-electron energy = -214.966326812347 - Two-electron energy = 71.979003857633 - Nuclear repulsion energy = 30.634647974235 + Total SCF energy = -112.352674940621 + One-electron energy = -214.966324050652 + Two-electron energy = 71.979002406324 + Nuclear repulsion energy = 30.634646703707 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 0.000014 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 0.000015 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 -0.000041 - 4 H on 0.004865 -1.469556 0.000709 -0.005091 0.008194 0.000012 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 0.000014 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 0.000015 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 -0.000041 + 4 H on 0.004870 -1.469556 0.000709 -0.005091 0.008194 0.000012 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 172.8 - Time prior to 1st pass: 172.8 + Time after variat. SCF: 26.3 + Time prior to 1st pass: 26.3 - Total DFT energy = -114.483243053706 - One electron energy = -216.046218470394 - Coulomb energy = 85.605258529977 - Exchange-Corr. energy = -14.676931087524 - Nuclear repulsion energy = 30.634647974235 + Total DFT energy = -114.483242999397 + One electron energy = -216.046215143049 + Coulomb energy = 85.605256060057 + Exchange-Corr. energy = -14.676930620112 + Nuclear repulsion energy = 30.634646703707 - Numeric. integr. density = 15.999999977428 + Numeric. integr. density = 15.999999977493 - Total iterative time = 2.8s + Total iterative time = 0.3s @@ -9288,19 +9425,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 0.000013 - 2 H -2.892520 0.533170 0.000000 -0.002036 0.002006 0.000014 - 3 C -0.796005 0.424570 0.000000 0.012300 -0.014500 -0.000038 - 4 H on 0.004865 -1.469556 0.000709 -0.007239 0.008901 0.000011 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003593 0.000013 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 0.000014 + 3 C -0.796000 0.424571 0.000000 0.012302 -0.014500 -0.000038 + 4 H on 0.004870 -1.469556 0.000709 -0.007239 0.008900 0.000011 + ONIOM summary ------------- - - + LOW + REAL -150.944694056803 - + HIGH + MODEL -114.483243053706 - - LOW + MODEL -112.352674980478 + + + LOW + REAL -150.944694071258 + + HIGH + MODEL -114.483242999397 + - LOW + MODEL -112.352674940621 ------------ - = ONIOM2 -153.075262130031 + = ONIOM2 -153.075262130034 @@ -9308,46 +9445,46 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 0.000022 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 0.000018 - 3 C -0.796005 0.424570 0.000000 -0.000011 -0.000037 -0.000103 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 -0.000108 -0.000176 -0.000309 - 6 H 2.382197 -2.152550 0.000000 0.000043 0.000010 -0.000080 - 7 C 0.333572 -2.246976 0.001000 -0.000029 0.000052 0.000795 - - atom: 7 xyz: 3(-) wall time: 252.5 date: Tue Nov 2 09:15:16 2010 + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 0.000022 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 0.000018 + 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000037 -0.000103 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 -0.000108 -0.000176 -0.000309 + 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 -0.000080 + 7 C 0.333577 -2.246976 0.001000 -0.000028 0.000051 0.000795 + + atom: 7 xyz: 3(-) wall time: 26.7 date: Wed Sep 13 19:44:21 2017 NWChem ONIOM Module ------------------- - - + + Theory ------ high theory=dft basis="dunning" low theory=scf basis="sto-3g" - + Vectors ------- High-model ./oniom2.hmmos Low-real ./oniom2.lrmos Low-model ./oniom2.lmmos - + Geometry -------- real 7 atoms with charge 0.0000 model 3 atoms with charge 0.0000 Bonds between model and real/intermediate 3 7 0.71 "H oniom" - + Making model geometry - + ONIOM LOW+REAL -------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 19 @@ -9356,53 +9493,53 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lrmos - output vectors = ./oniom2.lrmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 26.7s - Forming initial guess at 253.2s - - - Starting SCF solution at 253.2s + Starting SCF solution at 26.7s Final RHF results ------------------ - Total SCF energy = -150.944694056804 - One-electron energy = -342.080963880925 - Two-electron energy = 122.631105837359 - Nuclear repulsion energy = 68.505163986762 + Total SCF energy = -150.944694071259 + One-electron energy = -342.080919152937 + Two-electron energy = 122.631082679191 + Nuclear repulsion energy = 68.505142402487 - Time for solution = 0.1s + Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.025953 0.041095 -0.000024 - 2 H -2.892520 0.533170 0.000000 -0.006633 0.002969 -0.000019 - 3 C -0.796005 0.424570 0.000000 -0.020826 -0.043600 0.000106 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000077 0.000151 0.000344 - 6 H 2.382197 -2.152550 0.000000 0.000043 0.000010 0.000080 - 7 C 0.333572 -2.246976 -0.001000 0.001494 -0.000449 -0.000796 - + 1 O 0.492333 2.387352 0.000000 0.025951 0.041095 -0.000023 + 2 H -2.892519 0.533166 0.000000 -0.006634 0.002969 -0.000019 + 3 C -0.796000 0.424571 0.000000 -0.020823 -0.043600 0.000106 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000077 0.000151 0.000344 + 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000080 + 7 C 0.333577 -2.246976 -0.001000 0.001495 -0.000450 -0.000796 + ONIOM LOW+MODEL --------------- NWChem SCF Module ----------------- - - + + ao basis = "sto-3g" functions = 12 @@ -9411,65 +9548,66 @@ task oniom freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./oniom2.lmmos - output vectors = ./oniom2.lmmos + input vectors = atomic + output vectors = ./oniom2.movecs use symmetry = F symmetry adapt = F + + + Forming initial guess at 26.8s - Forming initial guess at 253.8s - - - Starting SCF solution at 253.8s + Starting SCF solution at 26.8s Final RHF results ------------------ - Total SCF energy = -112.352674980478 - One-electron energy = -214.966326807335 - Two-electron energy = 71.979003852622 - Nuclear repulsion energy = 30.634647974235 + Total SCF energy = -112.352674940621 + One-electron energy = -214.966324050652 + Two-electron energy = 71.979002406324 + Nuclear repulsion energy = 30.634646703707 Time for solution = 0.0s NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.022923 0.044683 -0.000014 - 2 H -2.892520 0.533170 0.000000 -0.008691 0.004979 -0.000015 - 3 C -0.796005 0.424570 0.000000 -0.009140 -0.057857 0.000041 - 4 H on 0.004865 -1.469556 -0.000709 -0.005091 0.008194 -0.000012 - + 1 O 0.492333 2.387352 0.000000 0.022921 0.044683 -0.000014 + 2 H -2.892519 0.533166 0.000000 -0.008693 0.004980 -0.000015 + 3 C -0.796000 0.424571 0.000000 -0.009137 -0.057857 0.000041 + 4 H on 0.004870 -1.469556 -0.000709 -0.005091 0.008194 -0.000012 + ONIOM HIGH+MODEL ---------------- - + NWChem DFT Module ----------------- - - + + + Caching 1-el integrals - Time after variat. SCF: 177.7 - Time prior to 1st pass: 177.7 + Time after variat. SCF: 26.9 + Time prior to 1st pass: 26.9 - Total DFT energy = -114.483243053607 - One electron energy = -216.046220435386 - Coulomb energy = 85.605261025102 - Exchange-Corr. energy = -14.676931617558 - Nuclear repulsion energy = 30.634647974235 + Total DFT energy = -114.483243003178 + One electron energy = -216.046217082679 + Coulomb energy = 85.605258525717 + Exchange-Corr. energy = -14.676931149923 + Nuclear repulsion energy = 30.634646703707 - Numeric. integr. density = 15.999999976928 + Numeric. integr. density = 15.999999985100 - Total iterative time = 2.4s + Total iterative time = 0.3s @@ -9478,19 +9616,19 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 -0.003025 0.003593 -0.000013 - 2 H -2.892520 0.533170 0.000000 -0.002035 0.002006 -0.000014 - 3 C -0.796005 0.424570 0.000000 0.012299 -0.014500 0.000038 - 4 H on 0.004865 -1.469556 -0.000709 -0.007239 0.008901 -0.000011 - + 1 O 0.492333 2.387352 0.000000 -0.003026 0.003594 -0.000013 + 2 H -2.892519 0.533166 0.000000 -0.002036 0.002006 -0.000014 + 3 C -0.796000 0.424571 0.000000 0.012301 -0.014500 0.000038 + 4 H on 0.004870 -1.469556 -0.000709 -0.007239 0.008900 -0.000011 + ONIOM summary ------------- - - + LOW + REAL -150.944694056804 - + HIGH + MODEL -114.483243053607 - - LOW + MODEL -112.352674980478 + + + LOW + REAL -150.944694071259 + + HIGH + MODEL -114.483243003178 + - LOW + MODEL -112.352674940621 ------------ - = ONIOM2 -153.075262129933 + = ONIOM2 -153.075262133816 @@ -9498,32 +9636,32 @@ task oniom freq atom coordinates gradient x y z x y z - 1 O 0.492340 2.387344 0.000000 0.000005 0.000005 -0.000022 - 2 H -2.892520 0.533170 0.000000 0.000023 -0.000005 -0.000018 - 3 C -0.796005 0.424570 0.000000 -0.000011 -0.000038 0.000103 - 4 H -0.295282 -3.276078 1.662999 0.000000 0.000000 0.000000 - 5 H -0.295282 -3.276078 -1.662999 0.000077 0.000151 0.000344 - 6 H 2.382197 -2.152550 0.000000 0.000043 0.000010 0.000080 - 7 C 0.333572 -2.246976 -0.001000 -0.000029 0.000052 -0.000795 - + 1 O 0.492333 2.387352 0.000000 0.000004 0.000005 -0.000022 + 2 H -2.892519 0.533166 0.000000 0.000022 -0.000004 -0.000018 + 3 C -0.796000 0.424571 0.000000 -0.000009 -0.000038 0.000103 + 4 H -0.295286 -3.276076 1.662998 0.000000 0.000000 0.000000 + 5 H -0.295286 -3.276076 -1.662998 0.000077 0.000151 0.000344 + 6 H 2.382200 -2.152559 0.000000 0.000042 0.000010 0.000080 + 7 C 0.333577 -2.246976 -0.001000 -0.000027 0.000051 -0.000795 + - finite difference hessian delta = 1.0000000000000000E-003 + finite difference hessian delta = 1.000000000000000E-003 1 2 3 4 5 6 7 8 - 1 0.2761 0.3065 0.0000 -0.0243 -0.0462 0.0000 -0.2728 -0.2645 - 2 0.3065 0.5407 0.0000 -0.0180 -0.0030 0.0000 -0.2636 -0.4861 + 1 0.2760 0.3065 0.0000 -0.0243 -0.0462 0.0000 -0.2728 -0.2645 + 2 0.3065 0.5407 0.0000 -0.0180 -0.0030 0.0000 -0.2636 -0.4862 3 0.0000 0.0000 0.0195 0.0000 0.0000 0.0194 0.0000 0.0000 4 -0.0243 -0.0180 0.0000 0.3090 -0.0131 0.0000 -0.2763 0.0313 5 -0.0462 -0.0030 0.0000 -0.0131 0.0698 0.0000 0.0292 -0.0629 6 0.0000 0.0000 0.0194 0.0000 0.0000 0.0221 0.0000 0.0000 7 -0.2728 -0.2636 0.0000 -0.2763 0.0292 0.0000 0.6927 0.1614 - 8 -0.2645 -0.4861 0.0000 0.0313 -0.0629 0.0000 0.1614 0.7853 + 8 -0.2645 -0.4862 0.0000 0.0313 -0.0629 0.0000 0.1614 0.7853 9 0.0000 0.0000 -0.0579 0.0000 0.0000 -0.0608 0.0000 0.0000 - 10 -0.0007 0.0020 0.0017 0.0001 -0.0011 0.0014 0.0082 0.0086 - 11 0.0043 -0.0024 -0.0026 -0.0001 0.0019 -0.0032 -0.0172 -0.0204 - 12 -0.0004 -0.0028 -0.0012 0.0000 -0.0003 -0.0003 -0.0012 -0.0026 - 13 -0.0007 0.0020 -0.0017 0.0001 -0.0011 -0.0014 0.0082 0.0086 - 14 0.0043 -0.0024 0.0026 -0.0001 0.0019 0.0032 -0.0172 -0.0204 + 10 -0.0007 0.0020 0.0017 0.0001 -0.0011 0.0015 0.0082 0.0086 + 11 0.0043 -0.0024 -0.0026 -0.0001 0.0019 -0.0033 -0.0172 -0.0204 + 12 -0.0004 -0.0028 -0.0012 -0.0000 -0.0003 -0.0003 -0.0012 -0.0026 + 13 -0.0007 0.0020 -0.0017 0.0001 -0.0011 -0.0015 0.0082 0.0086 + 14 0.0043 -0.0024 0.0026 -0.0001 0.0019 0.0033 -0.0172 -0.0204 15 0.0004 0.0028 -0.0012 0.0000 0.0003 -0.0003 0.0012 0.0026 16 0.0017 -0.0030 0.0000 0.0007 0.0009 0.0000 -0.0105 -0.0019 17 -0.0035 0.0062 0.0000 0.0015 -0.0071 0.0000 0.0474 0.0051 @@ -9536,9 +9674,9 @@ task oniom freq 1 0.0000 -0.0007 0.0043 -0.0004 -0.0007 0.0043 0.0004 0.0017 2 0.0000 0.0020 -0.0024 -0.0028 0.0020 -0.0024 0.0028 -0.0030 3 -0.0579 0.0017 -0.0026 -0.0012 -0.0017 0.0026 -0.0012 0.0000 - 4 0.0000 0.0001 -0.0001 0.0000 0.0001 -0.0001 0.0000 0.0007 + 4 0.0000 0.0001 -0.0001 -0.0000 0.0001 -0.0001 0.0000 0.0007 5 0.0000 -0.0011 0.0019 -0.0003 -0.0011 0.0019 0.0003 0.0009 - 6 -0.0608 0.0014 -0.0032 -0.0003 -0.0014 0.0032 -0.0003 0.0000 + 6 -0.0608 0.0015 -0.0033 -0.0003 -0.0015 0.0033 -0.0003 0.0000 7 0.0000 0.0082 -0.0172 -0.0012 0.0082 -0.0172 0.0012 -0.0105 8 0.0000 0.0086 -0.0204 -0.0026 0.0086 -0.0204 0.0026 -0.0019 9 0.2086 -0.0174 0.0321 0.0067 0.0174 -0.0321 0.0067 0.0000 @@ -9582,29 +9720,29 @@ task oniom freq Deleting state for oniom with suffix hess ./oniom2.movecs - - - + + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 4.9234037D-01 2.3873442D+00 0.0000000D+00 1.5994910D+01 - H 2 -2.8925204D+00 5.3317043D-01 0.0000000D+00 1.0078250D+00 - C 3 -7.9600496D-01 4.2457002D-01 0.0000000D+00 1.2000000D+01 - H 4 -2.9528226D-01 -3.2760782D+00 1.6629992D+00 1.0078250D+00 - H 5 -2.9528226D-01 -3.2760782D+00 -1.6629992D+00 1.0078250D+00 - H 6 2.3821968D+00 -2.1525499D+00 0.0000000D+00 1.0078250D+00 - C 7 3.3357222D-01 -2.2469761D+00 0.0000000D+00 1.2000000D+01 + O 1 4.9233326D-01 2.3873521D+00 0.0000000D+00 1.5994910D+01 + H 2 -2.8925189D+00 5.3316601D-01 0.0000000D+00 1.0078250D+00 + C 3 -7.9599995D-01 4.2457079D-01 0.0000000D+00 1.2000000D+01 + H 4 -2.9528599D-01 -3.2760757D+00 1.6629977D+00 1.0078250D+00 + H 5 -2.9528599D-01 -3.2760757D+00 -1.6629977D+00 1.0078250D+00 + H 6 2.3822000D+00 -2.1525591D+00 0.0000000D+00 1.0078250D+00 + C 7 3.3357705D-01 -2.2469762D+00 0.0000000D+00 1.2000000D+01 -------------------------------------------------------------------------- @@ -9615,49 +9753,49 @@ task oniom freq ---------------------------------------------------- - 1 2 3 4 5 6 7 8 9 10 + 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 1.72587D+01 - 2 1.91648D+01 3.38050D+01 - 3 0.00000D+00 0.00000D+00 1.21985D+00 - 4 -6.04398D+00-4.48011D+00 0.00000D+00 3.06621D+02 - 5 -1.15027D+01-7.57195D-01 0.00000D+00-1.30441D+01 6.92592D+01 - 6 0.00000D+00 0.00000D+00 4.82353D+00 0.00000D+00 0.00000D+00 2.19462D+01 - 7 -1.96888D+01-1.90258D+01 0.00000D+00-7.94590D+01 8.40442D+00 0.00000D+00 5.77259D+01 - 8 -1.90921D+01-3.50883D+01 0.00000D+00 9.00468D+00-1.80960D+01 0.00000D+00 1.34502D+01 6.54414D+01 - 9 0.00000D+00 0.00000D+00-4.18151D+00 0.00000D+00 0.00000D+00-1.74713D+01 0.00000D+00 0.00000D+00 1.73815D+01 - 10 -1.85171D-01 4.91001D-01 4.12663D-01 1.42889D-01-1.09513D+00 1.42575D+00 2.34531D+00 2.47315D+00-4.99884D+00 1.05106D+02 - 11 1.06126D+00-6.00067D-01-6.54438D-01-9.27835D-02 1.90838D+00-3.21562D+00-4.95743D+00-5.85930D+00 9.21890D+00 6.19039D+01 - 12 -1.11156D-01-6.99608D-01-3.04986D-01-2.82097D-02-3.13492D-01-2.77330D-01-3.40727D-01-7.41646D-01 1.92659D+00-1.01764D+02 - 13 -1.85171D-01 4.91001D-01-4.12663D-01 1.42889D-01-1.09513D+00-1.42575D+00 2.34531D+00 2.47315D+00 4.99884D+00 5.31567D+00 - 14 1.06126D+00-6.00067D-01 6.54438D-01-9.27835D-02 1.90838D+00 3.21562D+00-4.95743D+00-5.85930D+00-9.21890D+00 8.71824D+00 - 15 1.11156D-01 6.99608D-01-3.04986D-01 2.82097D-02 3.13492D-01-2.77330D-01 3.40727D-01 7.41646D-01 1.92659D+00-1.41385D+01 - 16 4.15569D-01-7.49955D-01 0.00000D+00 7.20570D-01 8.81762D-01 0.00000D+00-3.01728D+00-5.59609D-01 0.00000D+00-4.20418D+00 - 17 -8.80077D-01 1.54890D+00 0.00000D+00 1.47313D+00-7.05066D+00 0.00000D+00 1.36307D+01 1.46933D+00 0.00000D+00-2.20713D+01 - 18 0.00000D+00 0.00000D+00-2.05588D-01 0.00000D+00 0.00000D+00 1.59964D+00 0.00000D+00 0.00000D+00-8.77925D-02 3.80926D+01 - 19 1.51584D+00-1.84708D+00 0.00000D+00-2.63486D+00 9.13565D+00 0.00000D+00-1.24641D+01 4.68445D+00 0.00000D+00-3.29544D+01 - 20 -4.54539D-02-3.79783D+00 0.00000D+00-3.46117D-01-4.79817D-02 0.00000D+00 4.99305D+00-1.67223D+01 0.00000D+00-1.67927D+01 - 21 0.00000D+00 0.00000D+00 1.61925D+00 0.00000D+00 0.00000D+00 5.24966D+00 0.00000D+00 0.00000D+00-8.58682D+00 2.66500D+01 + 1 1.72585D+01 + 2 1.91648D+01 3.38060D+01 + 3 0.00000D+00 0.00000D+00 1.21747D+00 + 4 -6.04431D+00 -4.48073D+00 0.00000D+00 3.06615D+02 + 5 -1.15062D+01 -7.54529D-01 0.00000D+00 -1.30437D+01 6.92605D+01 + 6 0.00000D+00 0.00000D+00 4.82358D+00 0.00000D+00 0.00000D+00 2.19455D+01 + 7 -1.96882D+01 -1.90247D+01 0.00000D+00 -7.94530D+01 8.40541D+00 0.00000D+00 5.77231D+01 + 8 -1.90918D+01 -3.50904D+01 0.00000D+00 9.00524D+00 -1.80971D+01 0.00000D+00 1.34483D+01 6.54439D+01 + 9 0.00000D+00 0.00000D+00 -4.18140D+00 0.00000D+00 0.00000D+00 -1.74710D+01 0.00000D+00 0.00000D+00 1.73817D+01 + 10 -1.85713D-01 4.90667D-01 4.12774D-01 1.43894D-01 -1.09531D+00 1.46344D+00 2.34583D+00 2.47333D+00 -4.99864D+00 1.05104D+02 + 11 1.06018D+00 -5.99418D-01 -6.51912D-01 -9.23839D-02 1.90948D+00 -3.22947D+00 -4.95616D+00 -5.86010D+00 9.21733D+00 6.19080D+01 + 12 -1.10809D-01 -6.99739D-01 -3.04750D-01 -2.81595D-02 -3.13760D-01 -2.77928D-01 -3.41318D-01 -7.41259D-01 1.92649D+00 -1.01765D+02 + 13 -1.85713D-01 4.90667D-01 -4.12774D-01 1.43894D-01 -1.09531D+00 -1.46344D+00 2.34583D+00 2.47333D+00 4.99864D+00 5.31889D+00 + 14 1.06018D+00 -5.99418D-01 6.51912D-01 -9.23839D-02 1.90948D+00 3.22947D+00 -4.95616D+00 -5.86010D+00 -9.21733D+00 8.71557D+00 + 15 1.10809D-01 6.99739D-01 -3.04750D-01 2.81595D-02 3.13760D-01 -2.77928D-01 3.41318D-01 7.41259D-01 1.92649D+00 -1.41383D+01 + 16 4.16346D-01 -7.48662D-01 0.00000D+00 7.17763D-01 8.78732D-01 0.00000D+00 -3.01748D+00 -5.58912D-01 0.00000D+00 -4.20503D+00 + 17 -8.81781D-01 1.54893D+00 0.00000D+00 1.47418D+00 -7.04816D+00 0.00000D+00 1.36327D+01 1.46855D+00 0.00000D+00 -2.20713D+01 + 18 0.00000D+00 0.00000D+00 -2.09825D-01 0.00000D+00 0.00000D+00 1.60489D+00 0.00000D+00 0.00000D+00 -8.53163D-02 3.80921D+01 + 19 1.51599D+00 -1.84586D+00 0.00000D+00 -2.63722D+00 9.13251D+00 0.00000D+00 -1.24634D+01 4.68451D+00 0.00000D+00 -3.29555D+01 + 20 -4.35709D-02 -3.79771D+00 0.00000D+00 -3.46605D-01 -4.89169D-02 0.00000D+00 4.99082D+00 -1.67219D+01 0.00000D+00 -1.67931D+01 + 21 0.00000D+00 0.00000D+00 1.61654D+00 0.00000D+00 0.00000D+00 5.26132D+00 0.00000D+00 0.00000D+00 -8.58644D+00 2.66496D+01 - 11 12 13 14 15 16 17 18 19 20 + 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 1.69395D+02 - 12 -1.64489D+02 3.34330D+02 - 13 8.71824D+00 1.41385D+01 1.05106D+02 - 14 1.54513D+01 2.22765D+01 6.19039D+01 1.69395D+02 - 15 -2.22765D+01-2.09760D+01 1.01764D+02 1.64489D+02 3.34330D+02 - 16 2.97721D+00-6.01089D+00-4.20418D+00 2.97721D+00 6.01089D+00 4.79666D+02 - 17 5.64229D-01-4.17449D+00-2.20713D+01 5.64229D-01 4.17449D+00 1.98565D+01 7.00727D+01 - 18 -1.49368D+00 5.41817D+00-3.80926D+01 1.49368D+00 5.41817D+00 0.00000D+00 0.00000D+00 6.76203D+01 - 19 -1.75706D+01 2.76125D+01-3.29544D+01-1.75706D+01-2.76125D+01-1.34243D+02-6.00343D+00 0.00000D+00 6.94822D+01 - 20 -4.77340D+01 4.40635D+01-1.67927D+01-4.77340D+01-4.40635D+01-6.31154D+00-2.18483D+01 0.00000D+00 6.72314D+00 5.51194D+01 - 21 4.70280D+01-9.38742D+01-2.66500D+01-4.70280D+01-9.38742D+01 0.00000D+00 0.00000D+00-2.28735D+01 0.00000D+00 0.00000D+00 + 11 1.69393D+02 + 12 -1.64489D+02 3.34330D+02 + 13 8.71557D+00 1.41383D+01 1.05104D+02 + 14 1.54527D+01 2.22762D+01 6.19080D+01 1.69393D+02 + 15 -2.22762D+01 -2.09768D+01 1.01765D+02 1.64489D+02 3.34330D+02 + 16 2.97729D+00 -6.01019D+00 -4.20503D+00 2.97729D+00 6.01019D+00 4.79669D+02 + 17 5.64151D-01 -4.17462D+00 -2.20713D+01 5.64151D-01 4.17462D+00 1.98548D+01 7.00722D+01 + 18 -1.49482D+00 5.41592D+00 -3.80921D+01 1.49482D+00 5.41592D+00 0.00000D+00 0.00000D+00 6.76196D+01 + 19 -1.75707D+01 2.76137D+01 -3.29555D+01 -1.75707D+01 -2.76137D+01 -1.34243D+02 -6.00328D+00 0.00000D+00 6.94825D+01 + 20 -4.77335D+01 4.40634D+01 -1.67931D+01 -4.77335D+01 -4.40634D+01 -6.31098D+00 -2.18484D+01 0.00000D+00 6.72300D+00 5.51189D+01 + 21 4.70289D+01 -9.38740D+01 -2.66496D+01 -4.70289D+01 -9.38740D+01 0.00000D+00 0.00000D+00 -2.28729D+01 0.00000D+00 0.00000D+00 - 21 + 21 ----- ----- ----- ----- ----- - 21 6.62348D+01 + 21 6.62338D+01 @@ -9668,152 +9806,197 @@ task oniom freq 1 2 3 4 5 6 - Frequency -10.11 5.66 8.46 13.94 31.03 43.36 + Frequency -9.63 4.91 8.90 13.68 30.87 47.78 - 1 0.05067 0.00000 0.13184 0.00000 -0.16233 0.00000 - 2 -0.09537 0.00000 -0.09448 0.00000 -0.07577 0.00000 - 3 0.00000 0.07660 0.00000 0.20981 0.00000 0.07089 - 4 -0.04809 0.00000 0.12091 0.00000 -0.07953 0.00000 - 5 0.08546 0.00000 -0.07468 0.00000 -0.22547 0.00000 - 6 0.00000 0.16235 0.00000 0.05311 0.00000 -0.48541 - 7 -0.05401 0.00000 0.12030 0.00000 -0.07490 0.00000 - 8 -0.02671 0.00000 -0.08688 0.00000 -0.13322 0.00000 - 9 0.00000 0.14261 0.00000 0.06447 0.00000 -0.13359 - 10 -0.25083 0.02034 0.09860 -0.01335 0.08982 -0.30943 - 11 -0.05339 0.04518 -0.08984 -0.11343 -0.11109 -0.00204 - 12 0.00000 0.23707 0.00000 -0.18379 0.00001 -0.04542 - 13 -0.25083 -0.02034 0.09860 0.01335 0.08982 0.30943 - 14 -0.05339 -0.04518 -0.08984 0.11343 -0.11109 0.00204 - 15 0.00000 0.23707 0.00000 -0.18379 -0.00001 -0.04542 - 16 -0.19116 0.00000 0.10519 0.00000 0.03976 0.00000 - 17 -0.19561 0.00000 -0.10554 0.00000 0.00817 0.00000 - 18 0.00000 0.17391 0.00000 -0.08566 0.00000 0.45318 - 19 -0.19618 0.00000 0.10464 0.00000 0.04396 0.00000 - 20 -0.08678 0.00000 -0.09353 0.00000 -0.08308 0.00000 - 21 0.00000 0.20142 0.00000 -0.10856 0.00000 0.07295 + 1 0.06050 0.00000 0.12995 0.00000 -0.16048 -0.00000 + 2 -0.10144 -0.00000 -0.08662 -0.00000 -0.07728 -0.00000 + 3 0.00000 -0.14516 0.00000 -0.17423 0.00000 -0.05871 + 4 -0.03913 -0.00000 0.12494 0.00000 -0.07817 -0.00000 + 5 0.08095 0.00000 -0.07765 -0.00000 -0.22611 -0.00000 + 6 0.00000 -0.11761 -0.00000 -0.00878 -0.00000 0.50175 + 7 -0.04510 -0.00000 0.12469 0.00000 -0.07356 -0.00000 + 8 -0.03218 -0.00000 -0.08314 -0.00000 -0.13439 -0.00000 + 9 0.00000 -0.14036 -0.00000 -0.01937 -0.00000 0.14964 + 10 -0.24369 0.01791 0.11491 0.01525 0.09019 0.30824 + 11 -0.05908 -0.00735 -0.08449 0.12256 -0.11239 0.00402 + 12 0.00000 -0.16210 0.00000 0.24857 0.00001 0.06604 + 13 -0.24369 -0.01791 0.11491 -0.01525 0.09019 -0.30824 + 14 -0.05908 0.00735 -0.08449 -0.12256 -0.11239 -0.00402 + 15 -0.00000 -0.16210 -0.00000 0.24857 -0.00001 0.06604 + 16 -0.18347 -0.00000 0.11788 0.00000 0.04043 0.00000 + 17 -0.20261 -0.00000 -0.09157 -0.00000 0.00617 -0.00000 + 18 0.00000 -0.18596 -0.00000 0.14128 0.00000 -0.43220 + 19 -0.18853 -0.00000 0.11763 0.00000 0.04460 0.00000 + 20 -0.09280 -0.00000 -0.08615 -0.00000 -0.08454 -0.00000 + 21 0.00000 -0.16433 0.00000 0.16696 0.00000 -0.05311 7 8 9 10 11 12 - Frequency 162.27 490.30 863.16 989.41 1253.36 1261.07 + Frequency 161.73 490.28 862.68 989.39 1253.40 1261.19 - 1 0.00000 -0.06814 0.00000 0.03037 0.01791 0.00000 - 2 0.00000 0.12834 0.00000 0.07058 -0.03393 0.00000 - 3 -0.07520 0.00000 -0.03859 0.00000 0.00000 0.02151 - 4 0.00000 0.12481 0.00000 -0.08393 -0.13824 0.00000 - 5 0.00000 -0.13627 0.00000 0.31328 -0.12249 0.00000 - 6 0.31996 0.00000 -0.70752 0.00000 0.00000 0.35166 - 7 0.00000 0.13728 0.00000 -0.09393 -0.11496 0.00000 - 8 0.00000 -0.01002 0.00000 0.08628 0.09141 0.00000 - 9 0.10464 0.00000 0.10959 0.00000 0.00000 -0.13355 - 10 -0.34044 -0.18544 0.14438 0.21653 -0.21156 0.12876 - 11 -0.23177 -0.02324 -0.32576 -0.27170 0.11298 -0.44323 - 12 -0.28954 -0.00498 -0.11504 0.01517 -0.05101 -0.11541 - 13 0.34044 -0.18544 -0.14438 0.21653 -0.21156 -0.12876 - 14 0.23177 -0.02324 0.32576 -0.27170 0.11298 0.44323 - 15 -0.28954 0.00498 -0.11504 -0.01517 0.05101 -0.11541 - 16 0.00000 -0.01108 0.00000 0.01731 0.15581 0.00000 - 17 0.00000 -0.41703 0.00000 0.10138 -0.58900 0.00000 - 18 0.40022 0.00000 -0.17326 0.00000 0.00000 -0.21259 - 19 0.00000 -0.02490 0.00000 0.02290 0.12501 0.00000 - 20 0.00000 -0.11075 0.00000 -0.16923 -0.00554 0.00000 - 21 -0.01490 0.00000 0.03499 0.00000 0.00000 0.11260 + 1 -0.00000 -0.06813 0.00000 0.03036 0.01789 -0.00000 + 2 0.00000 0.12834 0.00000 0.07059 -0.03394 -0.00000 + 3 0.07545 -0.00000 -0.03862 0.00000 0.00000 0.02150 + 4 -0.00000 0.12483 -0.00000 -0.08393 -0.13821 0.00000 + 5 0.00000 -0.13634 0.00000 0.31326 -0.12227 0.00000 + 6 -0.31877 0.00000 -0.70720 0.00000 -0.00000 0.35214 + 7 -0.00000 0.13730 -0.00000 -0.09394 -0.11495 0.00000 + 8 0.00000 -0.01002 0.00000 0.08628 0.09140 -0.00000 + 9 -0.10405 0.00000 0.10959 -0.00000 -0.00000 -0.13354 + 10 0.34169 -0.18541 0.14423 0.21651 -0.21158 0.12869 + 11 0.23108 -0.02324 -0.32618 -0.27169 0.11302 -0.44308 + 12 0.28879 -0.00499 -0.11536 0.01517 -0.05101 -0.11535 + 13 -0.34169 -0.18541 -0.14423 0.21651 -0.21158 -0.12869 + 14 -0.23108 -0.02324 0.32618 -0.27169 0.11302 0.44308 + 15 0.28879 0.00499 -0.11536 -0.01517 0.05101 -0.11535 + 16 -0.00000 -0.01104 0.00000 0.01731 0.15582 0.00000 + 17 -0.00000 -0.41705 0.00000 0.10135 -0.58902 -0.00000 + 18 -0.40238 0.00000 -0.17276 0.00000 0.00000 -0.21273 + 19 -0.00000 -0.02487 0.00000 0.02289 0.12503 -0.00000 + 20 0.00000 -0.11075 -0.00000 -0.16923 -0.00553 0.00000 + 21 0.01411 -0.00000 0.03500 -0.00000 0.00000 0.11259 13 14 15 16 17 18 - 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- + 21 -0.00000 0.09021 0.00000 + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:8.1075D-33 + Projected Nuclear Hessian trans-rot subspace norm:2.7367D-33 (should be close to zero!) + -------------------------------------------------------- + MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) + -------------------------------------------------------- -From the projected analysis -The Zero-Point Energy (Kcal/mol) = 39.33129397 + + 1 2 3 4 5 6 7 8 9 10 + ----- ----- ----- ----- ----- + 1 1.72532D+01 + 2 1.91566D+01 3.38023D+01 + 3 2.23516D-18 3.13531D-17 1.20965D+00 + 4 -6.06453D+00 -4.50755D+00 -2.64198D-17 3.06532D+02 + 5 -1.15340D+01 -7.88713D-01 4.96443D-17 -1.31442D+01 6.91125D+01 + 6 -4.16204D-17 7.37802D-17 4.82966D+00 -3.03532D-16 4.93618D-16 2.17492D+01 + 7 -1.96892D+01 -1.90282D+01 -1.89646D-17 -7.94589D+01 8.39514D+00 1.15224D-16 5.77266D+01 + 8 -1.90890D+01 -3.50932D+01 -1.53500D-17 9.01126D+00 -1.81047D+01 -2.18516D-17 1.34550D+01 6.54473D+01 + 9 -7.24335D-18 2.99823D-17 -4.17710D+00 5.41066D-17 -3.04102D-16 -1.74739D+01 1.24038D-17 -9.39442D-18 1.73868D+01 + 10 -1.86620D-01 4.89868D-01 4.18711D-01 1.21547D-01 -1.11134D+00 1.42884D+00 2.35491D+00 2.48624D+00 -4.99977D+00 1.05124D+02 + 11 1.05932D+00 -6.09497D-01 -6.47725D-01 -1.15575D-01 1.87927D+00 -3.22204D+00 -4.94618D+00 -5.85185D+00 9.20856D+00 6.19064D+01 + 12 -1.10810D-01 -6.99726D-01 -2.97767D-01 -2.81490D-02 -3.13729D-01 -2.80482D-01 -3.41315D-01 -7.41246D-01 1.91735D+00 -1.01760D+02 + 13 -1.86620D-01 4.89868D-01 -4.18711D-01 1.21547D-01 -1.11134D+00 -1.42884D+00 2.35491D+00 2.48624D+00 4.99977D+00 5.29650D+00 + 14 1.05932D+00 -6.09497D-01 6.47725D-01 -1.15575D-01 1.87927D+00 3.22204D+00 -4.94618D+00 -5.85185D+00 -9.20856D+00 8.70620D+00 + 15 1.10810D-01 6.99726D-01 -2.97767D-01 2.81490D-02 3.13729D-01 -2.80482D-01 3.41315D-01 7.41246D-01 1.91735D+00 -1.41329D+01 + 16 4.14897D-01 -7.54675D-01 1.16702D-16 6.93230D-01 8.56194D-01 1.56936D-16 -3.00834D+00 -5.44240D-01 5.04513D-17 -4.20652D+00 + 17 -8.81202D-01 1.55121D+00 -1.41883D-16 1.45644D+00 -7.06251D+00 1.39809D-15 1.36426D+01 1.47261D+00 1.95493D-16 -2.20772D+01 + 18 -5.14289D-17 3.08985D-16 -2.18334D-01 -3.07156D-17 6.12192D-16 1.66033D+00 2.34800D-17 2.27513D-16 -8.72276D-02 3.80688D+01 + 19 1.51549D+00 -1.84736D+00 2.79172D-17 -2.64444D+00 9.12624D+00 -2.78011D-16 -1.24607D+01 4.68881D+00 2.14173D-17 -3.29557D+01 + 20 -4.36847D-02 -3.79981D+00 -7.21528D-17 -3.53093D-01 -5.61740D-02 -7.21238D-17 4.99366D+00 -1.67198D+01 2.08909D-16 -1.67954D+01 + 21 3.50362D-17 -1.28551D-16 1.61675D+00 -6.14050D-17 -2.08991D-16 5.27636D+00 3.69430D-17 -2.92423D-17 -8.58636D+00 2.66559D+01 + + + 11 12 13 14 15 16 17 18 19 20 + ----- ----- ----- ----- ----- + 11 1.69414D+02 + 12 -1.64484D+02 3.34335D+02 + 13 8.70620D+00 1.41329D+01 1.05124D+02 + 14 1.54626D+01 2.22710D+01 6.19064D+01 1.69414D+02 + 15 -2.22710D+01 -2.09720D+01 1.01760D+02 1.64484D+02 3.34335D+02 + 16 2.97842D+00 -6.01016D+00 -4.20652D+00 2.97842D+00 6.01016D+00 4.79670D+02 + 17 5.63696D-01 -4.17455D+00 -2.20772D+01 5.63696D-01 4.17455D+00 1.98503D+01 7.00674D+01 + 18 -1.49543D+00 5.41326D+00 -3.80688D+01 1.49543D+00 5.41326D+00 -5.62220D-16 9.79769D-16 6.76452D+01 + 19 -1.75702D+01 2.76137D+01 -3.29557D+01 -1.75702D+01 -2.76137D+01 -1.34243D+02 -6.00393D+00 8.74042D-16 6.94826D+01 + 20 -4.77302D+01 4.40634D+01 -1.67954D+01 -4.77302D+01 -4.40634D+01 -6.31158D+00 -2.18492D+01 2.14771D-16 6.72291D+00 5.51196D+01 + 21 4.70283D+01 -9.38744D+01 -2.66559D+01 -4.70283D+01 -9.38744D+01 -1.74806D-16 -1.37258D-15 -2.28832D+01 -5.35186D-18 -1.70876D-18 + + + 21 + ----- ----- ----- ----- ----- + 21 6.62323D+01 center of mass -------------- - x = 0.02762546 y = 0.18354987 z = 0.00000000 + x = 0.02762550 y = 0.18355273 z = 0.00000000 moments of inertia (a.u.) ------------------ - 184.592238743404 -0.754765341252 0.000000000000 - -0.754765341252 32.683855900669 0.000000000000 - 0.000000000000 0.000000000000 206.127267127618 + 184.592799014006 -0.754447821893 0.000000000000 + -0.754447821893 32.683687437899 0.000000000000 + 0.000000000000 0.000000000000 206.127678866682 Rotational Constants -------------------- - A= 1.842105 cm-1 ( 2.650318 K) - B= 0.326119 cm-1 ( 0.469201 K) + A= 1.842114 cm-1 ( 2.650332 K) + B= 0.326118 cm-1 ( 0.469200 K) C= 0.292053 cm-1 ( 0.420190 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 39.301 kcal/mol ( 0.062630 au) - Thermal correction to Energy = 41.696 kcal/mol ( 0.066446 au) - Thermal correction to Enthalpy = 42.288 kcal/mol ( 0.067390 au) + Zero-Point correction to Energy = 39.299 kcal/mol ( 0.062627 au) + Thermal correction to Energy = 41.695 kcal/mol ( 0.066445 au) + Thermal correction to Enthalpy = 42.287 kcal/mol ( 0.067388 au) - Total Entropy = 62.494 cal/mol-K + Total Entropy = 62.502 cal/mol-K - Translational = 37.256 cal/mol-K (mol. weight = 44.0262) - Rotational = 21.737 cal/mol-K (symmetry # = 1) - - Vibrational = 3.502 cal/mol-K + - Vibrational = 3.510 cal/mol-K - Cv (constant volume heat capacity) = 10.611 cal/mol-K + Cv (constant volume heat capacity) = 10.613 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 4.653 cal/mol-K + - Vibrational = 4.654 cal/mol-K @@ -9824,116 +10007,116 @@ The Zero-Point Energy (Kcal/mol) = 39.33129397 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00 - 1 -0.20989 0.00024 -0.00218 0.01010 0.02735 0.03695 - 2 0.01225 -0.00054 -0.00192 -0.15245 -0.01417 -0.01285 - 3 0.00218 0.20973 0.05713 -0.00504 0.07916 -0.04281 - 4 -0.13939 -0.00033 0.00226 0.00118 -0.02714 -0.05599 - 5 -0.11646 0.00049 -0.01004 -0.13618 0.08530 0.15683 - 6 -0.01240 0.17662 -0.11912 0.02007 -0.42911 0.23342 - 7 -0.13526 -0.00036 0.00252 0.00066 -0.03033 -0.06144 - 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P.Frequency 3563.61 3737.97 3762.31 + P.Frequency 3563.62 3737.98 3762.31 1 -0.00033 0.00000 -0.00017 2 -0.00078 0.00000 -0.00040 - 3 0.00000 0.00027 0.00000 - 4 0.00085 0.00000 -0.00665 - 5 -0.00270 0.00000 0.00372 - 6 0.00000 0.00077 0.00000 - 7 0.00132 0.00000 0.00026 + 3 -0.00000 0.00027 0.00000 + 4 0.00084 -0.00000 -0.00664 + 5 -0.00270 -0.00000 0.00372 + 6 -0.00000 0.00078 0.00000 + 7 0.00132 -0.00000 0.00026 8 -0.00087 0.00000 0.00058 9 0.00000 -0.00035 0.00000 - 10 -0.17847 0.20728 -0.10651 - 11 -0.29015 0.33720 -0.17616 + 10 -0.17848 0.20728 -0.10651 + 11 -0.29015 0.33720 -0.17615 12 0.47578 -0.53944 0.29065 - 13 -0.17847 -0.20728 -0.10651 - 14 -0.29015 -0.33720 -0.17616 + 13 -0.17848 -0.20728 -0.10651 + 14 -0.29015 -0.33720 -0.17615 15 -0.47578 -0.53944 -0.29065 - 16 0.52515 0.00000 -0.79840 + 16 0.52514 -0.00000 -0.79840 17 0.02612 0.00000 -0.03869 - 18 0.00000 0.00391 0.00000 - 19 -0.01508 0.00000 0.08546 - 20 0.04868 0.00000 0.03248 - 21 0.00000 0.09021 0.00000 - vib:animation F - - Task times cpu: 157.1s wall: 220.0s - + 18 0.00000 0.00393 -0.00000 + 19 -0.01507 -0.00000 0.08546 + 20 0.04868 -0.00000 0.03248 + 21 -0.00000 0.09021 -0.00000 + vib:animation F + Task times cpu: 18.8s wall: 21.6s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -9944,12 +10127,12 @@ The Zero-Point Energy (Kcal/mol) = 39.33129397 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.96e+04 1.96e+04 8.32e+05 4.60e+04 2.10e+05 0 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.51e+08 2.99e+07 6.06e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 143264 bytes - +calls: 3.67e+04 3.67e+04 4.10e+05 7.35e+04 1.88e+05 0 0 2.94e+04 +number of processes/call 1.01e+00 1.09e+00 1.02e+00 0.00e+00 0.00e+00 +bytes total: 1.34e+08 5.83e+07 3.81e+07 0.00e+00 0.00e+00 2.35e+05 +bytes remote: 2.81e+06 1.34e+06 2.12e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 139392 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -9958,18 +10141,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 52 + maximum number of blocks 25 55 current total bytes 0 0 - maximum total bytes 7093352 22510616 - maximum total K-bytes 7094 22511 - maximum total M-bytes 8 23 - - + maximum total bytes 3030432 22514472 + maximum total K-bytes 3031 22515 + maximum total M-bytes 4 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 @@ -9977,21 +10160,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - 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, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 181.5s wall: 258.9s + Total times cpu: 22.8s wall: 27.3s