diff --git a/NWChem/NWChem7.3/1801.out b/NWChem/NWChem7.3/1801.out new file mode 100644 index 0000000..f33e730 --- /dev/null +++ b/NWChem/NWChem7.3/1801.out @@ -0,0 +1,1315 @@ + argument 1 = n2_opt.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.3.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2025 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = jasonbmaclap + program = nwchem + date = Wed Jun 10 17:21:56 2026 + + compiled = Thu_Feb_05_21:55:31_2026 + source = /private/tmp/nwchem-20260205-8189-opfrfx/nwchem-7.3.1 + nwchem branch = 7.3.0 + nwchem revision = 23c3b41b + ga revision = 5.9.2 + use scalapack = T + input = n2_opt.in + prefix = n2_opt. + data base = ./n2_opt.db + status = restart + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + Previous task information + ------------------------- + + Theory = scf + Operation = optimize + Status = ok + Qmmm = F + Ignore = F + + + Geometries in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 driverinitial 2 Wed Jun 10 17:21:23 2026 + 2 geometry 2 Wed Jun 10 17:21:23 2026 + + The geometry named "geometry" is the default for restart + + + + Basis sets in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 ao basis 1 Wed Jun 10 17:21:23 2026 + + The basis set named "ao basis" is the default AO basis for restart + + + + + NWChem Input Module + ------------------- + + + Nitrogen cc-pvdz SCF geometry optimization + ------------------------------------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + D4H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 n 7.0000 0.00000000 0.00000000 -0.54000000 + 2 n 7.0000 0.00000000 0.00000000 0.54000000 + + Atomic Mass + ----------- + + n 14.003070 + + + Effective nuclear repulsion energy (a.u.) 24.0089677787 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08000 + + + XYZ format geometry + ------------------- + 2 + geometry + n 0.00000000 0.00000000 -0.54000000 + n 0.00000000 0.00000000 0.54000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 n | 1 n | 2.04090 | 1.08000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + library name resolved from: .nwchemrc + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + n (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.04600000E+03 0.000700 + 1 S 1.35700000E+03 0.005389 + 1 S 3.09300000E+02 0.027406 + 1 S 8.77300000E+01 0.103207 + 1 S 2.85600000E+01 0.278723 + 1 S 1.02100000E+01 0.448540 + 1 S 3.83800000E+00 0.278238 + 1 S 7.46600000E-01 0.015440 + + 2 S 9.04600000E+03 -0.000153 + 2 S 1.35700000E+03 -0.001208 + 2 S 3.09300000E+02 -0.005992 + 2 S 8.77300000E+01 -0.024544 + 2 S 2.85600000E+01 -0.067459 + 2 S 1.02100000E+01 -0.158078 + 2 S 3.83800000E+00 -0.121831 + 2 S 7.46600000E-01 0.549003 + + 3 S 2.24800000E-01 1.000000 + + 4 P 1.35500000E+01 0.039919 + 4 P 2.91700000E+00 0.217169 + 4 P 7.97300000E-01 0.510319 + + 5 P 2.18500000E-01 1.000000 + + 6 D 8.17000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 15 3s2p1d + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + Nitrogen cc-pvdz SCF geometry optimization + + + no constraints, skipping 0.0000000000000000 + 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) = 1.0D-07 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + 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 n 7.0000 0.00000000 0.00000000 -0.54000000 + 2 n 7.0000 0.00000000 0.00000000 0.54000000 + + Atomic Mass + ----------- + + n 14.003070 + + + Effective nuclear repulsion energy (a.u.) 24.0089677787 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + NWChem SCF Module + ----------------- + + + Nitrogen cc-pvdz SCF geometry optimization + + + + ao basis = "ao basis" + functions = 30 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2_opt.movecs + output vectors = ./n2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 7 + a1u 0 + a2g 0 + a2u 7 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 6 + eu 6 + + + Forming initial guess at 0.0s + + + Loading old vectors from job with title : + +Nitrogen cc-pvdz SCF geometry optimization + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 eu 13 eu 14 a1g 15 eg + 16 eg 17 a2u + + + Starting SCF solution at 0.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + Local filesystem for scratch_dir + + #quartets = 2.094D+03 #integrals = 2.324D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 171624 + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9560973514 8.33D-03 3.91D-03 0.1 + 2 -108.9561022621 1.62D-05 6.58D-06 0.1 + + + Final RHF results + ------------------ + + Total SCF energy = -108.956102262106 + One-electron energy = -194.981096297143 + Two-electron energy = 62.016026256347 + Nuclear repulsion energy = 24.008967778690 + + Time for solution = 0.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 eu 13 eu 14 a1g 15 eg + 16 eg 17 a2u + + Final eigenvalues + ----------------- + + 1 + 1 -15.6821 + 2 -15.6783 + 3 -1.4847 + 4 -0.7688 + 5 -0.6283 + 6 -0.6161 + 7 -0.6161 + 8 0.1847 + 9 0.1847 + 10 0.5983 + 11 0.7988 + 12 0.8667 + 13 0.8667 + 14 0.8822 + 15 1.0548 + 16 1.0548 + 17 1.1312 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.567832D+01 Symmetry=a2u + MO Center= 8.7D-24, -1.3D-23, 1.0D-16, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708324 1 N s 16 -0.708324 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.484656D+00 Symmetry=a1g + MO Center= -7.4D-23, -2.1D-23, 4.7D-18, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.331438 1 N s 17 0.331438 2 N s + 6 0.221699 1 N pz 21 -0.221699 2 N pz + 3 0.184314 1 N s 18 0.184314 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.688296D-01 Symmetry=a2u + MO Center= 7.0D-22, -1.1D-21, 1.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.434733 1 N s 18 -0.434733 2 N s + 2 0.324453 1 N s 17 -0.324453 2 N s + 6 -0.220377 1 N pz 21 -0.220377 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.283099D-01 Symmetry=a1g + MO Center= -1.8D-24, -3.5D-24, -2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.453148 1 N pz 21 -0.453148 2 N pz + 3 -0.344929 1 N s 18 -0.344929 2 N s + 9 0.209895 1 N pz 24 -0.209895 2 N pz + + Vector 6 Occ=2.000000D+00 E=-6.161373D-01 Symmetry=eu + MO Center= -9.4D-26, -5.8D-25, -4.5D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.410072 1 N py 20 0.410072 2 N py + 8 0.242234 1 N py 23 0.242234 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.161373D-01 Symmetry=eu + MO Center= -2.0D-19, -2.3D-19, -1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.410072 1 N px 19 0.410072 2 N px + 7 0.242234 1 N px 22 0.242234 2 N px + + Vector 8 Occ=0.000000D+00 E= 1.846715D-01 Symmetry=eg + MO Center= -1.1D-25, -8.1D-25, 6.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.686702 1 N py 23 -0.686702 2 N py + 5 0.421655 1 N py 20 -0.421655 2 N py + + Vector 9 Occ=0.000000D+00 E= 1.846715D-01 Symmetry=eg + MO Center= 5.0D-20, -3.0D-20, -3.6D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.686702 1 N px 22 -0.686702 2 N px + 4 0.421655 1 N px 19 -0.421655 2 N px + + Vector 10 Occ=0.000000D+00 E= 5.982922D-01 Symmetry=a2u + MO Center= 2.3D-23, -3.1D-24, 5.5D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.018813 1 N s 18 -4.018813 2 N s + 9 2.668433 1 N pz 24 2.668433 2 N pz + 2 0.176453 1 N s 17 -0.176453 2 N s + + Vector 11 Occ=0.000000D+00 E= 7.987517D-01 Symmetry=a1g + MO Center= -7.4D-20, -2.2D-20, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.867576 1 N pz 24 -0.867576 2 N pz + 2 -0.525259 1 N s 17 -0.525259 2 N s + 3 0.426121 1 N s 18 0.426121 2 N s + 6 -0.336252 1 N pz 21 0.336252 2 N pz + 1 -0.274142 1 N s 16 -0.274142 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.666567D-01 Symmetry=eu + MO Center= 7.6D-29, -8.1D-27, -3.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636463 1 N py 20 0.636463 2 N py + 8 -0.619325 1 N py 23 -0.619325 2 N py + 14 0.179897 1 N dyz 29 -0.179897 2 N dyz + + Vector 13 Occ=0.000000D+00 E= 8.666567D-01 Symmetry=eu + MO Center= 6.3D-22, 2.8D-23, -7.7D-19, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636463 1 N px 19 0.636463 2 N px + 7 -0.619325 1 N px 22 -0.619325 2 N px + 12 0.179897 1 N dxz 27 -0.179897 2 N dxz + + Vector 14 Occ=0.000000D+00 E= 8.821524D-01 Symmetry=a1g + MO Center= 3.3D-19, 9.9D-20, 2.7D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.078343 1 N s 18 1.078343 2 N s + 2 -0.707823 1 N s 17 -0.707823 2 N s + 9 -0.450310 1 N pz 24 0.450310 2 N pz + 6 0.409357 1 N pz 21 -0.409357 2 N pz + 1 -0.323429 1 N s 16 -0.323429 2 N s + + Vector 15 Occ=0.000000D+00 E= 1.054777D+00 Symmetry=eg + MO Center= 1.2D-22, 9.6D-22, 1.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.159283 1 N py 23 -1.159283 2 N py + 5 -0.727952 1 N py 20 0.727952 2 N py + + Vector 16 Occ=0.000000D+00 E= 1.054777D+00 Symmetry=eg + MO Center= -9.1D-19, 2.1D-19, 1.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.159283 1 N px 22 -1.159283 2 N px + 4 -0.727952 1 N px 19 0.727952 2 N px + + Vector 17 Occ=0.000000D+00 E= 1.131186D+00 Symmetry=a2u + MO Center= 4.8D-18, -6.2D-19, -5.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.151635 1 N s 18 -2.151635 2 N s + 6 0.662690 1 N pz 21 0.662690 2 N pz + 9 0.437540 1 N pz 24 0.437540 2 N pz + 15 -0.380050 1 N dzz 30 0.380050 2 N dzz + 2 -0.369854 1 N s 17 0.369854 2 N s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 29.163419613170 0.000000000000 0.000000000000 + 0.000000000000 29.163419613170 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 + 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.503352 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -7.503352 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.651649 0.000000 14.578513 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + Nitrogen cc-pvdz SCF geometry optimization + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 n 0.000000 0.000000 -1.020452 0.000000 0.000000 -0.009110 + 2 n 0.000000 0.000000 1.020452 -0.000000 0.000000 0.009110 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -108.95610226 0.0D+00 0.00911 0.00911 0.00000 0.00000 0.2 + + + + + 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 1.08000 0.00911 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem SCF Module + ----------------- + + + Nitrogen cc-pvdz SCF geometry optimization + + + + ao basis = "ao basis" + functions = 30 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2_opt.movecs + output vectors = ./n2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 7 + a1u 0 + a2g 0 + a2u 7 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 6 + eu 6 + + + Forming initial guess at 0.2s + + + Loading old vectors from job with title : + +Nitrogen cc-pvdz SCF geometry optimization + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 eu 13 eu 14 a1g 15 eg + 16 eg 17 a2u + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + Local filesystem for scratch_dir + + #quartets = 2.094D+03 #integrals = 2.324D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 171624 + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9561181242 8.41D-03 3.93D-03 0.3 + 2 -108.9561231166 1.75D-05 6.40D-06 0.3 + + + Final RHF results + ------------------ + + Total SCF energy = -108.956123116566 + One-electron energy = -195.085333462486 + Two-electron energy = 62.066390971192 + Nuclear repulsion energy = 24.062819374729 + + Time for solution = 0.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 eu 13 eu 14 a1g 15 eg + 16 eg 17 a2u + + Final eigenvalues + ----------------- + + 1 + 1 -15.6814 + 2 -15.6775 + 3 -1.4865 + 4 -0.7680 + 5 -0.6285 + 6 -0.6172 + 7 -0.6172 + 8 0.1860 + 9 0.1860 + 10 0.5990 + 11 0.7980 + 12 0.8659 + 13 0.8659 + 14 0.8823 + 15 1.0554 + 16 1.0554 + 17 1.1346 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.567750D+01 Symmetry=a2u + MO Center= -1.0D-23, 1.4D-24, 2.3D-16, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708337 1 N s 16 -0.708337 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.486456D+00 Symmetry=a1g + MO Center= -1.2D-44, -3.6D-45, -9.7D-18, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.331385 1 N s 17 0.331385 2 N s + 6 0.222268 1 N pz 21 -0.222268 2 N pz + 3 0.183742 1 N s 18 0.183742 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.680316D-01 Symmetry=a2u + MO Center= 5.0D-40, -6.7D-41, -1.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.434588 1 N s 18 -0.434588 2 N s + 2 0.324061 1 N s 17 -0.324061 2 N s + 6 -0.220832 1 N pz 21 -0.220832 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.285070D-01 Symmetry=a1g + MO Center= 3.4D-45, 1.0D-45, 1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.453090 1 N pz 21 -0.453090 2 N pz + 3 -0.345356 1 N s 18 -0.345356 2 N s + 9 0.209616 1 N pz 24 -0.209616 2 N pz + + Vector 6 Occ=2.000000D+00 E=-6.172011D-01 Symmetry=eu + MO Center= 2.2D-25, -6.2D-25, 3.7D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.410260 1 N py 20 0.410260 2 N py + 8 0.241702 1 N py 23 0.241702 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.172011D-01 Symmetry=eu + MO Center= -2.0D-19, -2.3D-19, -6.2D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.410260 1 N px 19 0.410260 2 N px + 7 0.241702 1 N px 22 0.241702 2 N px + + Vector 8 Occ=0.000000D+00 E= 1.859869D-01 Symmetry=eg + MO Center= 7.6D-26, -1.5D-26, 1.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.681878 1 N px 22 -0.681878 2 N px + 4 0.417039 1 N px 19 -0.417039 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.859869D-01 Symmetry=eg + MO Center= 9.2D-28, 4.6D-27, 2.0D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.681878 1 N py 23 -0.681878 2 N py + 5 0.417039 1 N py 20 -0.417039 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.989656D-01 Symmetry=a2u + MO Center= 1.4D-21, -1.7D-22, -1.1D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.049260 1 N s 18 -4.049260 2 N s + 9 2.679456 1 N pz 24 2.679456 2 N pz + 2 0.176259 1 N s 17 -0.176259 2 N s + + Vector 11 Occ=0.000000D+00 E= 7.980332D-01 Symmetry=a1g + MO Center= -7.5D-20, -2.2D-20, 4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.871305 1 N pz 24 -0.871305 2 N pz + 2 -0.522502 1 N s 17 -0.522502 2 N s + 3 0.421144 1 N s 18 0.421144 2 N s + 6 -0.336772 1 N pz 21 0.336772 2 N pz + 1 -0.272861 1 N s 16 -0.272861 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.659339D-01 Symmetry=eu + MO Center= -1.9D-22, -8.9D-24, 8.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635666 1 N px 19 0.635666 2 N px + 7 -0.619236 1 N px 22 -0.619236 2 N px + 12 0.179950 1 N dxz 27 -0.179950 2 N dxz + + Vector 13 Occ=0.000000D+00 E= 8.659339D-01 Symmetry=eu + MO Center= -2.2D-25, 2.0D-23, 1.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.635666 1 N py 20 0.635666 2 N py + 8 -0.619236 1 N py 23 -0.619236 2 N py + 14 0.179950 1 N dyz 29 -0.179950 2 N dyz + + Vector 14 Occ=0.000000D+00 E= 8.822547D-01 Symmetry=a1g + MO Center= 3.3D-19, 1.0D-19, 2.4D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.079926 1 N s 18 1.079926 2 N s + 2 -0.709333 1 N s 17 -0.709333 2 N s + 9 -0.447008 1 N pz 24 0.447008 2 N pz + 6 0.408308 1 N pz 21 -0.408308 2 N pz + 1 -0.324252 1 N s 16 -0.324252 2 N s + + Vector 15 Occ=0.000000D+00 E= 1.055369D+00 Symmetry=eg + MO Center= -3.4D-22, 6.8D-22, 1.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.046710 1 N py 23 -1.046710 2 N py + 5 -0.656527 1 N py 20 0.656527 2 N py + 7 -0.523761 1 N px 22 0.523761 2 N px + 4 0.328518 1 N px 19 -0.328518 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.055369D+00 Symmetry=eg + MO Center= -1.0D-21, -5.2D-22, 2.7D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.046710 1 N px 22 -1.046710 2 N px + 4 -0.656527 1 N px 19 0.656527 2 N px + 8 0.523761 1 N py 23 -0.523761 2 N py + 5 -0.328518 1 N py 20 0.328518 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.134646D+00 Symmetry=a2u + MO Center= -1.4D-33, -7.0D-34, -1.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.202795 1 N s 18 -2.202795 2 N s + 6 0.660920 1 N pz 21 0.660920 2 N pz + 9 0.461434 1 N pz 24 0.461434 2 N pz + 15 -0.380757 1 N dzz 30 0.380757 2 N dzz + 2 -0.375823 1 N s 17 0.375823 2 N s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 29.033032619501 0.000000000000 0.000000000000 + 0.000000000000 29.033032619501 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 + 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.496890 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -7.496890 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.649473 0.000000 14.513334 + + + Parallel integral file used 1 records with 0 large values + + Line search: + step= 1.00 grad=-4.2D-05 hess= 2.1D-05 energy= -108.956123 mode=accept + new step= 1.00 predicted energy= -108.956123 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + 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 n 7.0000 0.00000000 0.00000000 -0.53879150 + 2 n 7.0000 0.00000000 0.00000000 0.53879150 + + Atomic Mass + ----------- + + n 14.003070 + + + Effective nuclear repulsion energy (a.u.) 24.0628193747 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + NWChem SCF Module + ----------------- + + + Nitrogen cc-pvdz SCF geometry optimization + + + + ao basis = "ao basis" + functions = 30 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2_opt.movecs + output vectors = ./n2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 7 + a1u 0 + a2g 0 + a2u 7 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 6 + eu 6 + + + The SCF is already converged + + Total SCF energy = -108.956123116566 + + NWChem Gradients Module + ----------------------- + + + Nitrogen cc-pvdz SCF geometry optimization + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 n 0.000000 0.000000 -1.018168 0.000000 0.000000 0.000001 + 2 n 0.000000 0.000000 1.018168 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.10 | + ---------------------------------------- + | WALL | 0.00 | 0.10 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -108.95612312 -2.1D-05 0.00000 0.00000 0.00132 0.00228 0.4 + 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 1.07758 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -108.95612312 -2.1D-05 0.00000 0.00000 0.00132 0.00228 0.4 + 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 1.07758 -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 n 7.0000 0.00000000 0.00000000 -0.53879150 + 2 n 7.0000 0.00000000 0.00000000 0.53879150 + + Atomic Mass + ----------- + + n 14.003070 + + + Effective nuclear repulsion energy (a.u.) 24.0628193747 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + 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 1.07758 -0.00242 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 n | 1 n | 2.03634 | 1.07758 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 0.4s wall: 0.4s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +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 20 29 + current total bytes 0 0 + maximum total bytes 1585952 16854952 + maximum total K-bytes 1586 16855 + maximum total M-bytes 2 17 + + + NWChem Input Module + ------------------- + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 0.4s wall: 0.4s diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 5a29206..587bcee 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -647,6 +647,7 @@ regressions: - GaussianPolarTest - loc_entry: NWChem/NWChem6.8/526.out - loc_entry: NWChem/NWChem7.2/1518.out + - loc_entry: NWChem/NWChem7.3/1801.out - loc_entry: ORCA/ORCA2.6/dvb_gopt.out - loc_entry: ORCA/ORCA2.6/dvb_ir.out - loc_entry: ORCA/ORCA2.6/dvb_raman.out