diff --git a/QA/tests/dft_meta/dft_meta.out b/QA/tests/dft_meta/dft_meta.out index 60d8b98c8c..d92174c875 100644 --- a/QA/tests/dft_meta/dft_meta.out +++ b/QA/tests/dft_meta/dft_meta.out @@ -1,5 +1,5 @@ argument 1 = dft_meta.nw - + ============================== echo of input deck ============================== @@ -39,28 +39,28 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 4.7 + + + Northwest Computational Chemistry Package (NWChem) 5.1 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 + 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 Pacific Northwest National Laboratory, Battelle Memorial Institute. - + >>> All Rights Reserved <<< - - + + DISCLAIMER ---------- @@ -98,7 +98,7 @@ task dft optimize -------------- This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 + Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, @@ -110,18 +110,18 @@ task dft optimize Job information --------------- - hostname = twix - program = /home/edo/nwchem/bin/LINUX/nwchem - date = Sat Feb 4 11:58:30 2006 + hostname = curie + program = ../../../bin/LINUX64/nwchem + date = Tue Dec 9 15:06:08 2008 - compiled = Sat Feb 4 11:58:02 PST 2006 - source = /home/edo/nwchem + compiled = Tue_Dec_09_12:27:30_2008 + source = /home/niri/nwchem/nwchem-dev nwchem branch = Development input = dft_meta.nw prefix = dft_meta. data base = ./dft_meta.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -139,34 +139,34 @@ task dft optimize Directory information --------------------- - + 0 permanent = . - 0 scratch = /scratch/edo - - - - + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + Methane Molecule META GGA XC ---------------------------- Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -174,13 +174,13 @@ task dft optimize 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.5723553045 @@ -189,26 +189,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.07900 @@ -221,8 +221,8 @@ task dft optimize 8 Bend 3 1 4 109.47122 9 Bend 3 1 5 109.47122 10 Bend 4 1 5 109.47122 - - + + XYZ format geometry ------------------- 5 @@ -232,7 +232,7 @@ task dft optimize h -0.62296111 -0.62296111 0.62296111 h -0.62296111 0.62296111 -0.62296111 h 0.62296111 -0.62296111 -0.62296111 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -265,6 +265,9 @@ task dft optimize + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (cartesian) ----- C (Carbon) @@ -277,35 +280,35 @@ task dft optimize 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + 8 D 2.50400000E+00 1.000000 - + 9 D 6.26000000E-01 1.000000 - + 10 D 1.56500000E-01 1.000000 - + 11 F 8.00000000E-01 1.000000 - + 12 S 4.38000000E-02 1.000000 - + 13 P 4.38000000E-02 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -313,21 +316,21 @@ task dft optimize 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 P 3.00000000E+00 1.000000 - + 5 P 7.50000000E-01 1.000000 - + 6 P 1.87500000E-01 1.000000 - + 7 D 1.00000000E+00 1.000000 - + 8 S 3.60000000E-02 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -338,28 +341,27 @@ task dft optimize H 6-311++G(3df,3pd) 8 19 4s3p1d - + Deleted DRIVER restart files - - ctpss03 uses PBE COR and PW91LDA as defaults.These defaults cannot be changed - - + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Methane Molecule META GGA XC - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0E-06 + energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 @@ -376,27 +378,27 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 - + 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 a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -404,13 +406,13 @@ task dft optimize 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.5723553045 @@ -419,41 +421,41 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 - Total DFT energy = -40.539856397008 - One electron energy = -80.101615565373 - Coulomb energy = 32.927815600103 - Exchange energy = -6.637826307758 + Total DFT energy = -40.539856397010 + One electron energy = -80.101615565363 + Coulomb energy = 32.927815600091 + Exchange energy = -6.637826307757 Correlation energy = -0.300585428507 Nuclear repulsion energy = 13.572355304526 Numeric. integr. density = 10.000008776895 - Total iterative time = 8.9s + Total iterative time = 1.3s @@ -467,11 +469,11 @@ task dft optimize 3 h -1.177226 -1.177226 1.177226 0.004948 0.004948 -0.004948 4 h -1.177226 1.177226 -1.177226 0.004948 -0.004948 0.004948 5 h 1.177226 -1.177226 -1.177226 -0.004948 0.004948 0.004948 - + @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.53985640 0.0E+00 0.00857 0.00542 0.00000 0.00000 24.8 +@ 0 -40.53985640 0.0D+00 0.00857 0.00542 0.00000 0.00000 3.3 ok ok @@ -480,7 +482,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.07900 -0.00857 @@ -493,45 +495,45 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 18.0 - Time prior to 1st pass: 18.0 + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Total DFT energy = -40.540267358182 - One electron energy = -79.802538468618 - Coulomb energy = 32.768917019201 - Exchange energy = -6.619840928807 - Correlation energy = -0.299829772893 - Nuclear repulsion energy = 13.413024792935 + Total DFT energy = -40.540267358180 + One electron energy = -79.802538389436 + Coulomb energy = 32.768916977250 + Exchange energy = -6.619840924061 + Correlation energy = -0.299829772692 + Nuclear repulsion energy = 13.413024750759 Numeric. integr. density = 10.000009066855 - Total iterative time = 8.3s + Total iterative time = 1.4s Line search: - step= 1.00 grad=-8.3E-04 hess= 4.2E-04 energy= -40.540267 mode=accept + step= 1.00 grad=-8.3D-04 hess= 4.2D-04 energy= -40.540267 mode=accept new step= 1.00 predicted energy= -40.540267 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -539,45 +541,45 @@ task dft optimize 3 h 1.0000 -1.19120982 -1.19120982 1.19120982 4 h 1.0000 -1.19120982 1.19120982 -1.19120982 5 h 1.0000 1.19120982 -1.19120982 -1.19120982 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 13.4130247929 + Effective nuclear repulsion energy (a.u.) 13.4130247508 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged - Total DFT energy = -40.540267358182 + Total DFT energy = -40.540267358180 @@ -590,11 +592,11 @@ task dft optimize 3 h -1.191210 -1.191210 1.191210 0.000006 0.000006 -0.000006 4 h -1.191210 1.191210 -1.191210 0.000006 -0.000006 0.000006 5 h 1.191210 -1.191210 -1.191210 -0.000006 0.000006 0.000006 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.54026736 -4.1E-04 0.00001 0.00001 0.01251 0.01398 46.5 +@ 1 -40.54026736 -4.1D-04 0.00001 0.00001 0.01251 0.01398 6.4 ok ok @@ -603,7 +605,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09182 -0.00001 @@ -616,45 +618,45 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 33.8 - Time prior to 1st pass: 33.8 + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 - Total DFT energy = -40.540267358941 - One electron energy = -79.802168763204 - Coulomb energy = 32.768726678505 - Exchange energy = -6.619818876761 - Correlation energy = -0.299828936238 - Nuclear repulsion energy = 13.412822538757 + Total DFT energy = -40.540267358942 + One electron energy = -79.802168682302 + Coulomb energy = 32.768726635537 + Exchange energy = -6.619818871901 + Correlation energy = -0.299828936032 + Nuclear repulsion energy = 13.412822495757 Numeric. integr. density = 10.000009066741 - Total iterative time = 4.4s + Total iterative time = 0.7s Line search: - step= 1.00 grad=-1.4E-09 hess= 6.1E-10 energy= -40.540267 mode=accept + step= 1.00 grad=-1.4D-09 hess= 6.1D-10 energy= -40.540267 mode=accept new step= 1.00 predicted energy= -40.540267 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -662,45 +664,45 @@ task dft optimize 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 13.4128225388 + Effective nuclear repulsion energy (a.u.) 13.4128224958 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged - Total DFT energy = -40.540267358941 + Total DFT energy = -40.540267358942 @@ -713,11 +715,11 @@ task dft optimize 3 h -1.191228 -1.191228 1.191228 0.000000 0.000000 0.000000 4 h -1.191228 1.191228 -1.191228 0.000000 0.000000 0.000000 5 h 1.191228 -1.191228 -1.191228 0.000000 0.000000 0.000000 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.54026736 -7.6E-10 0.00000 0.00000 0.00002 0.00002 62.0 +@ 2 -40.54026736 -7.6D-10 0.00000 0.00000 0.00002 0.00002 8.7 ok ok ok ok @@ -726,7 +728,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 0.00000 @@ -739,7 +741,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ---------------------- Optimization converged @@ -748,7 +750,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.54026736 -7.6E-10 0.00000 0.00000 0.00002 0.00002 62.0 +@ 2 -40.54026736 -7.6D-10 0.00000 0.00000 0.00002 0.00002 8.7 ok ok ok ok @@ -757,7 +759,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 0.00000 @@ -770,14 +772,14 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -785,45 +787,45 @@ task dft optimize 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 13.4128225388 + Effective nuclear repulsion energy (a.u.) 13.4128224958 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 0.01283 @@ -836,7 +838,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -870,34 +872,34 @@ task dft optimize - Task times cpu: 45.6s wall: 61.8s - - + Task times cpu: 7.0s wall: 8.6s + + NWChem Input Module ------------------- - - - + + + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Methane Molecule META GGA XC - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0E-06 + energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 @@ -914,27 +916,27 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 - + 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 a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -942,56 +944,56 @@ task dft optimize 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 13.4128225388 + Effective nuclear repulsion energy (a.u.) 13.4128224958 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 46.4 - Time prior to 1st pass: 46.4 + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 - Total DFT energy = -40.445916118529 - One electron energy = -79.747832081469 - Coulomb energy = 32.704423079992 - Exchange energy = -6.503454034966 - Correlation energy = -0.311875620842 - Nuclear repulsion energy = 13.412822538757 + Total DFT energy = -40.445916118680 + One electron energy = -79.747832000670 + Coulomb energy = 32.704423037174 + Exchange energy = -6.503454030304 + Correlation energy = -0.311875620637 + Nuclear repulsion energy = 13.412822495757 - Numeric. integr. density = 10.000009156123 + Numeric. integr. density = 10.000009156122 - Total iterative time = 8.4s + Total iterative time = 1.3s @@ -1005,11 +1007,11 @@ task dft optimize 3 h -1.191228 -1.191228 1.191228 0.003286 0.003286 -0.003286 4 h -1.191228 1.191228 -1.191228 0.003286 -0.003286 0.003286 5 h 1.191228 -1.191228 -1.191228 -0.003286 0.003286 0.003286 - + @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.44591612 0.0E+00 0.00569 0.00360 0.00000 0.00000 83.6 +@ 0 -40.44591612 0.0D+00 0.00569 0.00360 0.00000 0.00000 11.5 ok ok @@ -1018,7 +1020,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 -0.00569 @@ -1031,91 +1033,91 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 62.1 - Time prior to 1st pass: 62.1 + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 - Total DFT energy = -40.446105055392 - One electron energy = -79.547640811449 - Coulomb energy = 32.598345283146 - Exchange energy = -6.491920271720 - Correlation energy = -0.311363301171 - Nuclear repulsion energy = 13.306474045804 + Total DFT energy = -40.446105055395 + One electron energy = -79.547640731574 + Coulomb energy = 32.598345240813 + Exchange energy = -6.491920267117 + Correlation energy = -0.311363300966 + Nuclear repulsion energy = 13.306474003449 Numeric. integr. density = 10.000008100304 - Total iterative time = 7.5s + Total iterative time = 1.4s Line search: - step= 1.00 grad=-3.8E-04 hess= 1.9E-04 energy= -40.446105 mode=accept + step= 1.00 grad=-3.8D-04 hess= 1.9D-04 energy= -40.446105 mode=accept new step= 1.00 predicted energy= -40.446105 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 - 2 h 1.0000 1.20074835 1.20074835 1.20074835 - 3 h 1.0000 -1.20074835 -1.20074835 1.20074835 - 4 h 1.0000 -1.20074835 1.20074835 -1.20074835 - 5 h 1.0000 1.20074835 -1.20074835 -1.20074835 - + 2 h 1.0000 1.20074836 1.20074836 1.20074836 + 3 h 1.0000 -1.20074836 -1.20074836 1.20074836 + 4 h 1.0000 -1.20074836 1.20074836 -1.20074836 + 5 h 1.0000 1.20074836 -1.20074836 -1.20074836 + Atomic Mass ----------- - + c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 13.3064740458 + Effective nuclear repulsion energy (a.u.) 13.3064740034 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged - Total DFT energy = -40.446105055392 + Total DFT energy = -40.446105055395 @@ -1128,11 +1130,11 @@ task dft optimize 3 h -1.200748 -1.200748 1.200748 0.000069 0.000069 -0.000069 4 h -1.200748 1.200748 -1.200748 0.000069 -0.000069 0.000069 5 h 1.200748 -1.200748 -1.200748 -0.000069 0.000069 0.000069 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.44610506 -1.9E-04 0.00012 0.00008 0.00852 0.00952 106.0 +@ 1 -40.44610506 -1.9D-04 0.00012 0.00008 0.00852 0.00952 14.6 ok ok @@ -1141,7 +1143,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10056 -0.00012 @@ -1154,45 +1156,45 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 76.1 - Time prior to 1st pass: 76.1 + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 - Total DFT energy = -40.446105132907 - One electron energy = -79.542872584356 - Coulomb energy = 32.595522444578 - Exchange energy = -6.491613821291 - Correlation energy = -0.311348958248 - Nuclear repulsion energy = 13.304207786411 + Total DFT energy = -40.446105132908 + One electron energy = -79.542872517294 + Coulomb energy = 32.595522409862 + Exchange energy = -6.491613817514 + Correlation energy = -0.311348958081 + Nuclear repulsion energy = 13.304207750119 - Numeric. integr. density = 10.000008103432 + Numeric. integr. density = 10.000008103433 - Total iterative time = 4.7s + Total iterative time = 0.7s Line search: - step= 1.00 grad=-1.7E-07 hess= 9.2E-08 energy= -40.446105 mode=accept + step= 1.00 grad=-1.7D-07 hess= 9.2D-08 energy= -40.446105 mode=accept new step= 1.00 predicted energy= -40.446105 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -1200,45 +1202,45 @@ task dft optimize 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 13.3042077864 + Effective nuclear repulsion energy (a.u.) 13.3042077501 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged - Total DFT energy = -40.446105132907 + Total DFT energy = -40.446105132908 @@ -1251,11 +1253,11 @@ task dft optimize 3 h -1.200953 -1.200953 1.200953 0.000004 0.000004 -0.000004 4 h -1.200953 1.200953 -1.200953 0.000004 -0.000004 0.000004 5 h 1.200953 -1.200953 -1.200953 -0.000004 0.000004 0.000004 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.44610513 -7.8E-08 0.00001 0.00000 0.00018 0.00020 123.2 +@ 2 -40.44610513 -7.8D-08 0.00001 0.00000 0.00018 0.00020 16.9 ok ok ok ok @@ -1264,7 +1266,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10075 -0.00001 @@ -1277,7 +1279,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ---------------------- Optimization converged @@ -1286,7 +1288,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.44610513 -7.8E-08 0.00001 0.00000 0.00018 0.00020 123.2 +@ 2 -40.44610513 -7.8D-08 0.00001 0.00000 0.00018 0.00020 16.9 ok ok ok ok @@ -1295,7 +1297,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10075 -0.00001 @@ -1308,14 +1310,14 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -1323,45 +1325,45 @@ task dft optimize 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 13.3042077864 + Effective nuclear repulsion energy (a.u.) 13.3042077501 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10075 0.00891 @@ -1374,7 +1376,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1408,13 +1410,13 @@ task dft optimize - Task times cpu: 42.3s wall: 61.2s - - + Task times cpu: 6.7s wall: 8.2s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1425,12 +1427,12 @@ task dft optimize ------------------------------ create destroy get put acc scatter gather read&inc -calls: 728 728 2.88e+05 2.27e+04 1.78e+04 6 0 0 -number of processes/call 1.00e+00 1.01e+00 1.01e+00 2.00e+00 0.00e+00 -bytes total: 2.49e+08 6.11e+07 1.26e+08 2.40e+02 0.00e+00 0.00e+00 -bytes remote: 2.22e+07 6.40e+06 1.16e+07 9.60e+01 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3867160 bytes - +calls: 734 734 1.47e+05 1.28e+04 8374 6 0 0 +number of processes/call 1.13e+00 1.25e+00 1.14e+00 4.00e+00 0.00e+00 +bytes total: 1.58e+08 2.70e+07 8.34e+07 2.40e+02 0.00e+00 0.00e+00 +bytes remote: 1.06e+08 1.10e+07 6.15e+07 1.44e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1168608 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1439,11 +1441,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 51 + maximum number of blocks 25 52 current total bytes 0 0 - maximum total bytes 13490916 169387092 - maximum total K-bytes 13491 169388 - maximum total M-bytes 14 170 + maximum total bytes 7336952 40107792 + maximum total K-bytes 7337 40108 + maximum total M-bytes 8 41 @@ -1455,32 +1457,34 @@ MA usage statistics: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, + Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. CITATION -------- - Please use the following citation when publishing results - obtained with NWChem: + Please use the following citation when publishing results + obtained with NWChem: - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, K. Kowalski, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, 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, M. Rosing, G. Sandrone, M. Stave, - H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, + S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, + M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + A. Vazquez-Mayagoitia, 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. van Lenthe, A. Wong, and Z. Zhang, + "NWChem, A Computational Chemistry Package for Parallel Computers, + Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. - Total times cpu: 88.0s wall: 123.3s + Total times cpu: 13.7s wall: 16.9s diff --git a/QA/tests/dft_meta/dft_meta.out_old b/QA/tests/dft_meta/dft_meta.out_old new file mode 100644 index 0000000000..60d8b98c8c --- /dev/null +++ b/QA/tests/dft_meta/dft_meta.out_old @@ -0,0 +1,1486 @@ + argument 1 = dft_meta.nw + + + +============================== echo of input deck ============================== +start dft_meta +title "Methane Molecule META GGA XC" +echo + +geometry units au + c 0.0000000 0.0000000 0.0000000 + h 1.177225798 1.177225798 1.177225798 + symmetry group Td +end + + +basis + C library 6-311++G(3df,3pd) + H library 6-311++G(3df,3pd) +end +driver;clear ;end + +dft + xc xtpss03 ctpss03 + decomp + print low +end +task dft optimize + + +driver;clear ;end +dft + xc xpkzb99 cpkzb99 +end + +task dft optimize +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 4.7 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, + 1999, 2000, 2001, 2002, 2003, 2004 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = twix + program = /home/edo/nwchem/bin/LINUX/nwchem + date = Sat Feb 4 11:58:30 2006 + + compiled = Sat Feb 4 11:58:02 PST 2006 + source = /home/edo/nwchem + nwchem branch = Development + input = dft_meta.nw + prefix = dft_meta. + data base = ./dft_meta.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /scratch/edo + + + + + NWChem Input Module + ------------------- + + + Methane Molecule META GGA XC + ---------------------------- + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + Looking for out-of-plane bends + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.17722580 1.17722580 1.17722580 + 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 + 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 + 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.5723553045 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.07900 + 2 Stretch 1 3 1.07900 + 3 Stretch 1 4 1.07900 + 4 Stretch 1 5 1.07900 + 5 Bend 2 1 3 109.47122 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47122 + 9 Bend 3 1 5 109.47122 + 10 Bend 4 1 5 109.47122 + + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.00000000 + h 0.62296111 0.62296111 0.62296111 + h -0.62296111 -0.62296111 0.62296111 + h -0.62296111 0.62296111 -0.62296111 + h 0.62296111 -0.62296111 -0.62296111 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.03901 | 2.03901 + 3 h | 1 c | 2.03901 | 2.03901 + 4 h | 1 c | 2.03901 | 2.03901 + 5 h | 1 c | 2.03901 | 2.03901 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 109.47 + 2 h | 1 c | 4 h | 109.47 + 2 h | 1 c | 5 h | 109.47 + 3 h | 1 c | 4 h | 109.47 + 3 h | 1 c | 5 h | 109.47 + 4 h | 1 c | 5 h | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + Basis "ao basis" -> "" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.56324000E+03 0.001967 + 1 S 6.82024000E+02 0.015231 + 1 S 1.54973000E+02 0.076127 + 1 S 4.44553000E+01 0.260801 + 1 S 1.30290000E+01 0.616462 + 1 S 1.82773000E+00 0.221006 + + 2 S 2.09642000E+01 0.114660 + 2 S 4.80331000E+00 0.919999 + 2 S 1.45933000E+00 -0.003031 + + 3 P 2.09642000E+01 0.040249 + 3 P 4.80331000E+00 0.237594 + 3 P 1.45933000E+00 0.815854 + + 4 S 4.83456000E-01 1.000000 + + 5 P 4.83456000E-01 1.000000 + + 6 S 1.45585000E-01 1.000000 + + 7 P 1.45585000E-01 1.000000 + + 8 D 2.50400000E+00 1.000000 + + 9 D 6.26000000E-01 1.000000 + + 10 D 1.56500000E-01 1.000000 + + 11 F 8.00000000E-01 1.000000 + + 12 S 4.38000000E-02 1.000000 + + 13 P 4.38000000E-02 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + 4 P 3.00000000E+00 1.000000 + + 5 P 7.50000000E-01 1.000000 + + 6 P 1.87500000E-01 1.000000 + + 7 D 1.00000000E+00 1.000000 + + 8 S 3.60000000E-02 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-311++G(3df,3pd) 13 45 5s4p3d1f + H 6-311++G(3df,3pd) 8 19 4s3p1d + + + + Deleted DRIVER restart files + + ctpss03 uses PBE COR and PW91LDA as defaults.These defaults cannot be changed + + + NWChem Geometry Optimization + ---------------------------- + + + + + Methane Molecule META GGA XC + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0E-06 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.17722580 1.17722580 1.17722580 + 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 + 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 + 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.5723553045 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + Caching 1-el integrals + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + + Total DFT energy = -40.539856397008 + One electron energy = -80.101615565373 + Coulomb energy = 32.927815600103 + Exchange energy = -6.637826307758 + Correlation energy = -0.300585428507 + Nuclear repulsion energy = 13.572355304526 + + Numeric. integr. density = 10.000008776895 + + Total iterative time = 8.9s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 h 1.177226 1.177226 1.177226 -0.004948 -0.004948 -0.004948 + 3 h -1.177226 -1.177226 1.177226 0.004948 0.004948 -0.004948 + 4 h -1.177226 1.177226 -1.177226 0.004948 -0.004948 0.004948 + 5 h 1.177226 -1.177226 -1.177226 -0.004948 0.004948 0.004948 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.53985640 0.0E+00 0.00857 0.00542 0.00000 0.00000 24.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.07900 -0.00857 + 2 Stretch 1 3 1.07900 -0.00857 + 3 Stretch 1 4 1.07900 -0.00857 + 4 Stretch 1 5 1.07900 -0.00857 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + Caching 1-el integrals + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 + + + Total DFT energy = -40.540267358182 + One electron energy = -79.802538468618 + Coulomb energy = 32.768917019201 + Exchange energy = -6.619840928807 + Correlation energy = -0.299829772893 + Nuclear repulsion energy = 13.413024792935 + + Numeric. integr. density = 10.000009066855 + + Total iterative time = 8.3s + + + Line search: + step= 1.00 grad=-8.3E-04 hess= 4.2E-04 energy= -40.540267 mode=accept + new step= 1.00 predicted energy= -40.540267 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.19120982 1.19120982 1.19120982 + 3 h 1.0000 -1.19120982 -1.19120982 1.19120982 + 4 h 1.0000 -1.19120982 1.19120982 -1.19120982 + 5 h 1.0000 1.19120982 -1.19120982 -1.19120982 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4130247929 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + + The DFT is already converged + + Total DFT energy = -40.540267358182 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 h 1.191210 1.191210 1.191210 -0.000006 -0.000006 -0.000006 + 3 h -1.191210 -1.191210 1.191210 0.000006 0.000006 -0.000006 + 4 h -1.191210 1.191210 -1.191210 0.000006 -0.000006 0.000006 + 5 h 1.191210 -1.191210 -1.191210 -0.000006 0.000006 0.000006 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.54026736 -4.1E-04 0.00001 0.00001 0.01251 0.01398 46.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.09182 -0.00001 + 2 Stretch 1 3 1.09182 -0.00001 + 3 Stretch 1 4 1.09182 -0.00001 + 4 Stretch 1 5 1.09182 -0.00001 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + Caching 1-el integrals + Time after variat. SCF: 33.8 + Time prior to 1st pass: 33.8 + + + Total DFT energy = -40.540267358941 + One electron energy = -79.802168763204 + Coulomb energy = 32.768726678505 + Exchange energy = -6.619818876761 + Correlation energy = -0.299828936238 + Nuclear repulsion energy = 13.412822538757 + + Numeric. integr. density = 10.000009066741 + + Total iterative time = 4.4s + + + Line search: + step= 1.00 grad=-1.4E-09 hess= 6.1E-10 energy= -40.540267 mode=accept + new step= 1.00 predicted energy= -40.540267 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.19122778 1.19122778 1.19122778 + 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 + 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 + 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4128225388 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + + The DFT is already converged + + Total DFT energy = -40.540267358941 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 h 1.191228 1.191228 1.191228 0.000000 0.000000 0.000000 + 3 h -1.191228 -1.191228 1.191228 0.000000 0.000000 0.000000 + 4 h -1.191228 1.191228 -1.191228 0.000000 0.000000 0.000000 + 5 h 1.191228 -1.191228 -1.191228 0.000000 0.000000 0.000000 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.54026736 -7.6E-10 0.00000 0.00000 0.00002 0.00002 62.0 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.09183 0.00000 + 2 Stretch 1 3 1.09183 0.00000 + 3 Stretch 1 4 1.09183 0.00000 + 4 Stretch 1 5 1.09183 0.00000 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.54026736 -7.6E-10 0.00000 0.00000 0.00002 0.00002 62.0 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.09183 0.00000 + 2 Stretch 1 3 1.09183 0.00000 + 3 Stretch 1 4 1.09183 0.00000 + 4 Stretch 1 5 1.09183 0.00000 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.19122778 1.19122778 1.19122778 + 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 + 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 + 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4128225388 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.09183 0.01283 + 2 Stretch 1 3 1.09183 0.01283 + 3 Stretch 1 4 1.09183 0.01283 + 4 Stretch 1 5 1.09183 0.01283 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.06327 | 2.06327 + 3 h | 1 c | 2.06327 | 2.06327 + 4 h | 1 c | 2.06327 | 2.06327 + 5 h | 1 c | 2.06327 | 2.06327 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 109.47 + 2 h | 1 c | 4 h | 109.47 + 2 h | 1 c | 5 h | 109.47 + 3 h | 1 c | 4 h | 109.47 + 3 h | 1 c | 5 h | 109.47 + 4 h | 1 c | 5 h | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 45.6s wall: 61.8s + + + NWChem Input Module + ------------------- + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + Methane Molecule META GGA XC + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0E-06 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + 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 a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.19122778 1.19122778 1.19122778 + 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 + 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 + 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4128225388 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + Caching 1-el integrals + Time after variat. SCF: 46.4 + Time prior to 1st pass: 46.4 + + + Total DFT energy = -40.445916118529 + One electron energy = -79.747832081469 + Coulomb energy = 32.704423079992 + Exchange energy = -6.503454034966 + Correlation energy = -0.311875620842 + Nuclear repulsion energy = 13.412822538757 + + Numeric. integr. density = 10.000009156123 + + Total iterative time = 8.4s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 h 1.191228 1.191228 1.191228 -0.003286 -0.003286 -0.003286 + 3 h -1.191228 -1.191228 1.191228 0.003286 0.003286 -0.003286 + 4 h -1.191228 1.191228 -1.191228 0.003286 -0.003286 0.003286 + 5 h 1.191228 -1.191228 -1.191228 -0.003286 0.003286 0.003286 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -40.44591612 0.0E+00 0.00569 0.00360 0.00000 0.00000 83.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.09183 -0.00569 + 2 Stretch 1 3 1.09183 -0.00569 + 3 Stretch 1 4 1.09183 -0.00569 + 4 Stretch 1 5 1.09183 -0.00569 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + Caching 1-el integrals + Time after variat. SCF: 62.1 + Time prior to 1st pass: 62.1 + + + Total DFT energy = -40.446105055392 + One electron energy = -79.547640811449 + Coulomb energy = 32.598345283146 + Exchange energy = -6.491920271720 + Correlation energy = -0.311363301171 + Nuclear repulsion energy = 13.306474045804 + + Numeric. integr. density = 10.000008100304 + + Total iterative time = 7.5s + + + Line search: + step= 1.00 grad=-3.8E-04 hess= 1.9E-04 energy= -40.446105 mode=accept + new step= 1.00 predicted energy= -40.446105 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.20074835 1.20074835 1.20074835 + 3 h 1.0000 -1.20074835 -1.20074835 1.20074835 + 4 h 1.0000 -1.20074835 1.20074835 -1.20074835 + 5 h 1.0000 1.20074835 -1.20074835 -1.20074835 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.3064740458 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + + The DFT is already converged + + Total DFT energy = -40.446105055392 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 h 1.200748 1.200748 1.200748 -0.000069 -0.000069 -0.000069 + 3 h -1.200748 -1.200748 1.200748 0.000069 0.000069 -0.000069 + 4 h -1.200748 1.200748 -1.200748 0.000069 -0.000069 0.000069 + 5 h 1.200748 -1.200748 -1.200748 -0.000069 0.000069 0.000069 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -40.44610506 -1.9E-04 0.00012 0.00008 0.00852 0.00952 106.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.10056 -0.00012 + 2 Stretch 1 3 1.10056 -0.00012 + 3 Stretch 1 4 1.10056 -0.00012 + 4 Stretch 1 5 1.10056 -0.00012 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + Caching 1-el integrals + Time after variat. SCF: 76.1 + Time prior to 1st pass: 76.1 + + + Total DFT energy = -40.446105132907 + One electron energy = -79.542872584356 + Coulomb energy = 32.595522444578 + Exchange energy = -6.491613821291 + Correlation energy = -0.311348958248 + Nuclear repulsion energy = 13.304207786411 + + Numeric. integr. density = 10.000008103432 + + Total iterative time = 4.7s + + + Line search: + step= 1.00 grad=-1.7E-07 hess= 9.2E-08 energy= -40.446105 mode=accept + new step= 1.00 predicted energy= -40.446105 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.20095289 1.20095289 1.20095289 + 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 + 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 + 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.3042077864 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem DFT Module + ----------------- + + + Methane Molecule META GGA XC + + + + The DFT is already converged + + Total DFT energy = -40.446105132907 + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 h 1.200953 1.200953 1.200953 -0.000004 -0.000004 -0.000004 + 3 h -1.200953 -1.200953 1.200953 0.000004 0.000004 -0.000004 + 4 h -1.200953 1.200953 -1.200953 0.000004 -0.000004 0.000004 + 5 h 1.200953 -1.200953 -1.200953 -0.000004 0.000004 0.000004 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.44610513 -7.8E-08 0.00001 0.00000 0.00018 0.00020 123.2 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.10075 -0.00001 + 2 Stretch 1 3 1.10075 -0.00001 + 3 Stretch 1 4 1.10075 -0.00001 + 4 Stretch 1 5 1.10075 -0.00001 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -40.44610513 -7.8E-08 0.00001 0.00000 0.00018 0.00020 123.2 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.10075 -0.00001 + 2 Stretch 1 3 1.10075 -0.00001 + 3 Stretch 1 4 1.10075 -0.00001 + 4 Stretch 1 5 1.10075 -0.00001 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.20095289 1.20095289 1.20095289 + 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 + 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 + 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.3042077864 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.10075 0.00891 + 2 Stretch 1 3 1.10075 0.00891 + 3 Stretch 1 4 1.10075 0.00891 + 4 Stretch 1 5 1.10075 0.00891 + 5 Bend 2 1 3 109.47122 0.00000 + 6 Bend 2 1 4 109.47122 0.00000 + 7 Bend 2 1 5 109.47122 0.00000 + 8 Bend 3 1 4 109.47122 0.00000 + 9 Bend 3 1 5 109.47122 0.00000 + 10 Bend 4 1 5 109.47122 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.08011 | 2.08011 + 3 h | 1 c | 2.08011 | 2.08011 + 4 h | 1 c | 2.08011 | 2.08011 + 5 h | 1 c | 2.08011 | 2.08011 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 109.47 + 2 h | 1 c | 4 h | 109.47 + 2 h | 1 c | 5 h | 109.47 + 3 h | 1 c | 4 h | 109.47 + 3 h | 1 c | 5 h | 109.47 + 4 h | 1 c | 5 h | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 42.3s wall: 61.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 728 728 2.88e+05 2.27e+04 1.78e+04 6 0 0 +number of processes/call 1.00e+00 1.01e+00 1.01e+00 2.00e+00 0.00e+00 +bytes total: 2.49e+08 6.11e+07 1.26e+08 2.40e+02 0.00e+00 0.00e+00 +bytes remote: 2.22e+07 6.40e+06 1.16e+07 9.60e+01 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3867160 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 25 51 + current total bytes 0 0 + maximum total bytes 13490916 169387092 + maximum total K-bytes 13491 169388 + maximum total M-bytes 14 170 + + + + ACKNOWLEDGEMENT + --------------- + + Please use the following acknowledgement where appropriate + for results obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 4.7" (2005), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, + S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, K. Kowalski, + R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. A. Auer, 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, M. Rosing, G. Sandrone, M. Stave, + H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, + "NWChem, A Computational Chemistry Package for Parallel Computers, + Version 4.7" (2005), + Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 88.0s wall: 123.3s