diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.out b/QA/tests/ch5n_nbo/ch5n_nbo.out index 8a1e543624..ef3227d19c 100644 --- a/QA/tests/ch5n_nbo/ch5n_nbo.out +++ b/QA/tests/ch5n_nbo/ch5n_nbo.out @@ -1,6 +1,6 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -46,26 +46,26 @@ task scf property - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 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 -------------- @@ -82,20 +82,20 @@ task scf property --------------- hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Thu Jan 20 09:41:42 2022 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 15:55:45 2022 - compiled = Thu_Jan_20_09:41:26_2022 - source = /Users/edo/nwchem/nwchem-myfork - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3041-g46a87fae1d + compiled = Thu_Dec_15_11:12:09_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 ga revision = 5.8.1 - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw prefix = methylamine. data base = ./methylamine.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -113,17 +113,17 @@ task scf property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry ------------------------------------------------------- Basis "ao basis" -> "" (cartesian) @@ -135,17 +135,17 @@ task scf property 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 - + 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 - + 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 - + 4 S 1.95857000E-01 1.000000 - + 5 P 1.95857000E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients @@ -153,26 +153,26 @@ task scf property 1 S 2.42766000E+02 0.059866 1 S 3.64851000E+01 0.352955 1 S 7.81449000E+00 0.706513 - + 2 S 5.42522000E+00 -0.413301 2 S 1.14915000E+00 1.224420 - + 3 P 5.42522000E+00 0.237972 3 P 1.14915000E+00 0.858953 - + 4 S 2.83205000E-01 1.000000 - + 5 P 2.83205000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -190,20 +190,20 @@ task scf property Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.05290211 0.71185194 0.00000000 @@ -213,14 +213,14 @@ task scf property 5 H 1.0000 0.56673311 1.07518494 -0.88998100 6 H 1.0000 -0.42321689 -1.09481506 0.82466200 7 H 1.0000 -0.42321689 -1.09481506 -0.82466200 - + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 42.0501640369 @@ -229,14 +229,14 @@ task scf property X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.47000 @@ -260,8 +260,8 @@ task scf property 19 Torsion 4 1 2 7 -180.00000 20 Torsion 5 1 2 6 180.00000 21 Torsion 5 1 2 7 -60.00002 - - + + XYZ format geometry ------------------- 7 @@ -273,7 +273,7 @@ task scf property H 0.56673311 1.07518494 -0.88998100 H -0.42321689 -1.09481506 0.82466200 H -0.42321689 -1.09481506 -0.82466200 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -313,11 +313,11 @@ task scf property NWChem SCF Module ----------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - + + ao basis = "ao basis" functions = 28 @@ -342,14 +342,14 @@ task scf property - Forming initial guess at 0.0s - + Forming initial guess at 0.1s + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -93.95811521 - + Non-variational initial energy ------------------------------ @@ -358,7 +358,7 @@ task scf property 2-e energy = 71.724848 HOMO = -0.284461 LUMO = 0.165748 - + Starting SCF solution at 0.1s @@ -373,326 +373,29 @@ task scf property ---------------------------------------------- + Integral file = ./methylamine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 117219 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -94.6569799642 5.76D-01 1.61D-01 0.1 - 2 -94.6769419394 2.08D-01 9.60D-02 0.1 - 3 -94.6794315982 7.27D-03 4.02D-03 0.2 - 4 -94.6794442175 4.80D-05 1.69D-05 0.2 + 1 -94.6569803630 5.76D-01 1.61D-01 0.2 + 2 -94.6769427089 2.08D-01 9.60D-02 0.2 + 3 -94.6794323073 7.27D-03 4.02D-03 0.2 + 4 -94.6794449266 4.80D-05 1.69D-05 0.2 Final RHF results ------------------ - Total SCF energy = -94.679444217463 - One-electron energy = -210.716791899971 - Two-electron energy = 73.987183645572 - Nuclear repulsion energy = 42.050164036937 - - Time for solution = 0.2s - - - Final eigenvalues - ----------------- - - 1 - 1 -15.4458 - 2 -11.1826 - 3 -1.1640 - 4 -0.8920 - 5 -0.6590 - 6 -0.5928 - 7 -0.5492 - 8 -0.5171 - 9 -0.3687 - 10 0.2663 - 11 0.3293 - 12 0.3359 - 13 0.3571 - 14 0.3821 - 15 0.4500 - 16 0.9476 - 17 0.9779 - 18 0.9873 - 19 1.2592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, 1.2D-17, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.987262 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, -9.9D-16, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208632 1 C s - 10 -0.198832 2 N s 11 0.176693 2 N s - - Vector 4 Occ=2.000000D+00 E=-8.920202D-01 - MO Center= -6.2D-04, 4.5D-01, -2.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.573813 1 C s 15 -0.334534 2 N s - 1 -0.180646 1 C s 2 0.174168 1 C s - - Vector 5 Occ=2.000000D+00 E=-6.589709D-01 - MO Center= -3.1D-02, -4.0D-01, 5.0D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.323151 2 N pz 18 0.278358 2 N pz - 5 0.203085 1 C pz 25 0.187028 6 H s - 27 -0.187028 7 H s 9 0.172893 1 C pz - - Vector 6 Occ=2.000000D+00 E=-5.928086D-01 - MO Center= -2.0D-01, 4.5D-01, 8.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.312416 1 C px 7 0.242702 1 C px - 19 -0.234274 3 H s 20 -0.215917 3 H s - 12 0.192309 2 N px 16 0.189106 2 N px - - Vector 7 Occ=2.000000D+00 E=-5.492395D-01 - MO Center= 9.9D-02, 7.8D-02, 1.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318201 2 N py 13 -0.316324 2 N py - 4 0.295968 1 C py 8 0.209281 1 C py - 3 0.165729 1 C px 7 0.155347 1 C px - - Vector 8 Occ=2.000000D+00 E=-5.170762D-01 - MO Center= 1.7D-01, 3.8D-01, 9.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205257 2 N pz - 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194877 4 H s 24 -0.194877 5 H s - - Vector 9 Occ=2.000000D+00 E=-3.687330D-01 - MO Center= 1.1D-01, -5.2D-01, -2.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.543111 2 N px 12 0.412271 2 N px - 15 0.262843 2 N s 20 0.210201 3 H s - 17 -0.204476 2 N py - - Vector 10 Occ=0.000000D+00 E= 2.663262D-01 - MO Center= -3.6D-01, -2.3D-01, -1.0D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.174255 1 C s 15 1.178750 2 N s - 26 -0.743073 6 H s 28 -0.743073 7 H s - 20 -0.735768 3 H s 8 0.581689 1 C py - 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324418 2 N px - - Vector 11 Occ=0.000000D+00 E= 3.293298D-01 - MO Center= 5.1D-02, 4.3D-01, -1.8D-12, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.025203 1 C s 15 -1.039044 2 N s - 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708402 3 H s 26 0.607270 6 H s - 28 0.607270 7 H s 16 0.233517 2 N px - 8 0.198994 1 C py 7 0.174491 1 C px - - Vector 12 Occ=0.000000D+00 E= 3.359297D-01 - MO Center= 2.6D-01, 3.7D-01, 1.4D-12, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231543 4 H s 24 1.231543 5 H s - 9 1.165735 1 C pz 26 -0.711954 6 H s - 28 0.711954 7 H s 18 0.408873 2 N pz - 5 0.253926 1 C pz - - Vector 13 Occ=0.000000D+00 E= 3.570777D-01 - MO Center= -5.2D-01, 1.0D+00, 2.9D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.779084 3 H s 7 1.442407 1 C px - 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308292 1 C px 16 -0.279779 2 N px - 6 -0.266419 1 C s 15 0.245125 2 N s - - Vector 14 Occ=0.000000D+00 E= 3.821131D-01 - MO Center= -2.1D-01, -4.3D-01, 2.1D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.058718 6 H s 28 -1.058718 7 H s - 18 -0.955791 2 N pz 9 0.903276 1 C pz - 22 -0.852884 4 H s 24 0.852884 5 H s - 14 -0.261729 2 N pz - - Vector 15 Occ=0.000000D+00 E= 4.500279D-01 - MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.467767 1 C py 17 1.185691 2 N py - 6 -0.952927 1 C s 15 0.655987 2 N s - 26 0.513206 6 H s 28 0.513206 7 H s - 13 0.304274 2 N py 16 0.263856 2 N px - 4 0.207185 1 C py 20 -0.196480 3 H s - - Vector 16 Occ=0.000000D+00 E= 9.475548D-01 - MO Center= -4.5D-02, 4.9D-01, 7.8D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.191373 1 C pz 5 -0.669229 1 C pz - 21 -0.530542 4 H s 23 0.530542 5 H s - 25 -0.316782 6 H s 27 0.316782 7 H s - - Vector 17 Occ=0.000000D+00 E= 9.778730D-01 - MO Center= 1.4D-01, 6.4D-01, -6.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.205748 1 C px 19 0.645234 3 H s - 3 -0.616986 1 C px 8 -0.602120 1 C py - 4 0.482282 1 C py 15 -0.290395 2 N s - 21 -0.182479 4 H s 23 -0.182479 5 H s - 25 0.174575 6 H s 27 0.174575 7 H s - - Vector 18 Occ=0.000000D+00 E= 9.873209D-01 - MO Center= 7.5D-02, 7.9D-01, -8.5D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.113158 1 C py 4 -0.924761 1 C py - 7 0.747237 1 C px 3 -0.371464 1 C px - 15 0.319230 2 N s 21 -0.309584 4 H s - 23 -0.309584 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.259218D+00 - MO Center= 4.8D-02, 3.0D-02, 3.6D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.512384 1 C pz 22 -0.945063 4 H s - 24 0.945063 5 H s 5 -0.815072 1 C pz - 25 0.672610 6 H s 27 -0.672610 7 H s - 18 -0.661805 2 N pz 26 -0.459388 6 H s - 28 0.459388 7 H s 21 0.305528 4 H s - - - center of mass - -------------- - x = 0.04154841 y = -0.06271122 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 82.041366847001 -3.638323981209 0.000000000000 - -3.638323981209 17.823512633679 0.000000000000 - 0.000000000000 0.000000000000 78.671997791295 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.39 1.99 0.36 1.59 1.06 1.39 - 2 N 7 7.77 1.99 0.36 1.82 1.35 2.26 - 3 H 1 0.83 0.48 0.35 - 4 H 1 0.79 0.48 0.32 - 5 H 1 0.79 0.48 0.32 - 6 H 1 0.71 0.46 0.25 - 7 H 1 0.71 0.46 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 18.000000 - - 1 1 0 0 -0.639217 0.000000 -0.000000 - 1 0 1 0 0.237259 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 - - 2 2 0 0 -10.994107 0.000000 7.096194 - 2 1 1 0 1.787395 0.000000 3.722922 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -10.586842 0.000000 46.171099 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.210443 0.000000 10.514167 - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - NWChem Property Module - ---------------------- - - - Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - NWChem SCF Module - ----------------- - - - Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - - - ao basis = "ao basis" - functions = 28 - atoms = 7 - closed shells = 9 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./methylamine.movecs - output vectors = ./methylamine.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - N 3-21g 5 9 3s2p - H 3-21g 2 2 2s - - - - Forming initial guess at 0.3s - - - Loading old vectors from job with title : - -Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - - Starting SCF solution at 0.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -94.6794442175 4.80D-05 1.58D-05 0.3 - - - Final RHF results - ------------------ - - Total SCF energy = -94.679444217463 - One-electron energy = -210.716791899971 - Two-electron energy = 73.987183645572 + Total SCF energy = -94.679444926574 + One-electron energy = -210.716788537227 + Two-electron energy = 73.987179573716 Nuclear repulsion energy = 42.050164036937 Time for solution = 0.0s @@ -721,165 +424,165 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 17 0.9779 18 0.9873 19 1.2592 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, 9.3D-18, r^2= 2.8D-02 + MO Center= 5.3D-02, 7.1D-01, -1.0D-17, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.987262 1 C s - + Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, 1.7D-16, r^2= 9.2D-01 + MO Center= -9.1D-02, -4.6D-01, 2.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208632 1 C s + 15 0.597567 2 N s 6 0.208631 1 C s 10 -0.198832 2 N s 11 0.176693 2 N s - - Vector 4 Occ=2.000000D+00 E=-8.920202D-01 - MO Center= -6.2D-04, 4.5D-01, -9.9D-16, r^2= 1.7D+00 + + Vector 4 Occ=2.000000D+00 E=-8.920205D-01 + MO Center= -6.2D-04, 4.5D-01, 2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.573813 1 C s 15 -0.334534 2 N s - 1 -0.180646 1 C s 2 0.174168 1 C s - - Vector 5 Occ=2.000000D+00 E=-6.589709D-01 - MO Center= -3.1D-02, -4.0D-01, 4.2D-15, r^2= 1.6D+00 + 6 0.573814 1 C s 15 -0.334534 2 N s + 1 -0.180647 1 C s 2 0.174168 1 C s + + Vector 5 Occ=2.000000D+00 E=-6.589713D-01 + MO Center= -3.1D-02, -4.0D-01, -1.8D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.323151 2 N pz 18 0.278358 2 N pz 5 0.203085 1 C pz 25 0.187028 6 H s 27 -0.187028 7 H s 9 0.172893 1 C pz - - Vector 6 Occ=2.000000D+00 E=-5.928086D-01 - MO Center= -2.0D-01, 4.5D-01, 7.6D-16, r^2= 1.5D+00 + + Vector 6 Occ=2.000000D+00 E=-5.928089D-01 + MO Center= -2.0D-01, 4.5D-01, 1.0D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.312416 1 C px 7 0.242702 1 C px - 19 -0.234274 3 H s 20 -0.215917 3 H s + 3 0.312415 1 C px 7 0.242701 1 C px + 19 -0.234275 3 H s 20 -0.215917 3 H s 12 0.192309 2 N px 16 0.189106 2 N px - - Vector 7 Occ=2.000000D+00 E=-5.492395D-01 - MO Center= 9.9D-02, 7.8D-02, 1.3D-15, r^2= 1.7D+00 + + Vector 7 Occ=2.000000D+00 E=-5.492397D-01 + MO Center= 9.9D-02, 7.8D-02, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318201 2 N py 13 -0.316324 2 N py - 4 0.295968 1 C py 8 0.209281 1 C py - 3 0.165729 1 C px 7 0.155347 1 C px - - Vector 8 Occ=2.000000D+00 E=-5.170762D-01 - MO Center= 1.7D-01, 3.8D-01, 7.5D-15, r^2= 2.0D+00 + 17 -0.318200 2 N py 13 -0.316324 2 N py + 4 0.295967 1 C py 8 0.209280 1 C py + 3 0.165730 1 C px 7 0.155348 1 C px + + Vector 8 Occ=2.000000D+00 E=-5.170761D-01 + MO Center= 1.7D-01, 3.8D-01, -7.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205257 2 N pz + 14 -0.205748 2 N pz 18 -0.205258 2 N pz 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194877 4 H s 24 -0.194877 5 H s - - Vector 9 Occ=2.000000D+00 E=-3.687330D-01 - MO Center= 1.1D-01, -5.2D-01, -2.6D-15, r^2= 1.4D+00 + 22 0.194878 4 H s 24 -0.194878 5 H s + + Vector 9 Occ=2.000000D+00 E=-3.687332D-01 + MO Center= 1.1D-01, -5.2D-01, -1.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543111 2 N px 12 0.412271 2 N px 15 0.262843 2 N s 20 0.210201 3 H s 17 -0.204476 2 N py - - Vector 10 Occ=0.000000D+00 E= 2.663262D-01 - MO Center= -3.6D-01, -2.3D-01, -1.4D-13, r^2= 3.7D+00 + + Vector 10 Occ=0.000000D+00 E= 2.663259D-01 + MO Center= -3.6D-01, -2.3D-01, -1.6D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.174255 1 C s 15 1.178750 2 N s - 26 -0.743073 6 H s 28 -0.743073 7 H s - 20 -0.735768 3 H s 8 0.581689 1 C py + 6 1.174257 1 C s 15 1.178751 2 N s + 26 -0.743071 6 H s 28 -0.743071 7 H s + 20 -0.735769 3 H s 8 0.581692 1 C py 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324418 2 N px - - Vector 11 Occ=0.000000D+00 E= 3.293298D-01 - MO Center= 5.1D-02, 4.3D-01, -5.7D-13, r^2= 4.3D+00 + 16 -0.324419 2 N px + + Vector 11 Occ=0.000000D+00 E= 3.293294D-01 + MO Center= 5.1D-02, 4.3D-01, -8.9D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025203 1 C s 15 -1.039044 2 N s + 6 2.025202 1 C s 15 -1.039044 2 N s 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708402 3 H s 26 0.607270 6 H s - 28 0.607270 7 H s 16 0.233517 2 N px - 8 0.198994 1 C py 7 0.174491 1 C px - - Vector 12 Occ=0.000000D+00 E= 3.359297D-01 - MO Center= 2.6D-01, 3.7D-01, 2.4D-13, r^2= 3.9D+00 + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px + 8 0.198996 1 C py 7 0.174492 1 C px + + Vector 12 Occ=0.000000D+00 E= 3.359293D-01 + MO Center= 2.6D-01, 3.7D-01, 7.6D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231543 4 H s 24 1.231543 5 H s - 9 1.165735 1 C pz 26 -0.711954 6 H s - 28 0.711954 7 H s 18 0.408873 2 N pz + 22 -1.231542 4 H s 24 1.231542 5 H s + 9 1.165735 1 C pz 26 -0.711953 6 H s + 28 0.711953 7 H s 18 0.408873 2 N pz 5 0.253926 1 C pz - - Vector 13 Occ=0.000000D+00 E= 3.570777D-01 - MO Center= -5.2D-01, 1.0D+00, 2.3D-13, r^2= 2.6D+00 + + Vector 13 Occ=0.000000D+00 E= 3.570776D-01 + MO Center= -5.2D-01, 1.0D+00, -5.0D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.779084 3 H s 7 1.442407 1 C px + 20 1.779083 3 H s 7 1.442406 1 C px 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308292 1 C px 16 -0.279779 2 N px - 6 -0.266419 1 C s 15 0.245125 2 N s - - Vector 14 Occ=0.000000D+00 E= 3.821131D-01 - MO Center= -2.1D-01, -4.3D-01, 2.1D-13, r^2= 3.7D+00 + 3 0.308293 1 C px 16 -0.279779 2 N px + 6 -0.266421 1 C s 15 0.245126 2 N s + + Vector 14 Occ=0.000000D+00 E= 3.821130D-01 + MO Center= -2.1D-01, -4.3D-01, 2.2D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.058718 6 H s 28 -1.058718 7 H s + 26 1.058717 6 H s 28 -1.058717 7 H s 18 -0.955791 2 N pz 9 0.903276 1 C pz 22 -0.852884 4 H s 24 0.852884 5 H s 14 -0.261729 2 N pz - - Vector 15 Occ=0.000000D+00 E= 4.500279D-01 - MO Center= 2.0D-02, 2.6D-01, 1.2D-14, r^2= 2.5D+00 + + Vector 15 Occ=0.000000D+00 E= 4.500272D-01 + MO Center= 2.0D-02, 2.6D-01, 5.6D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.467767 1 C py 17 1.185691 2 N py - 6 -0.952927 1 C s 15 0.655987 2 N s - 26 0.513206 6 H s 28 0.513206 7 H s - 13 0.304274 2 N py 16 0.263856 2 N px - 4 0.207185 1 C py 20 -0.196480 3 H s - - Vector 16 Occ=0.000000D+00 E= 9.475548D-01 - MO Center= -4.5D-02, 4.9D-01, 1.6D-15, r^2= 2.1D+00 + 8 1.467766 1 C py 17 1.185692 2 N py + 6 -0.952929 1 C s 15 0.655986 2 N s + 26 0.513205 6 H s 28 0.513205 7 H s + 13 0.304274 2 N py 16 0.263857 2 N px + 4 0.207184 1 C py 20 -0.196480 3 H s + + Vector 16 Occ=0.000000D+00 E= 9.475520D-01 + MO Center= -4.5D-02, 4.9D-01, 9.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.191373 1 C pz 5 -0.669229 1 C pz - 21 -0.530542 4 H s 23 0.530542 5 H s - 25 -0.316782 6 H s 27 0.316782 7 H s - - Vector 17 Occ=0.000000D+00 E= 9.778730D-01 - MO Center= 1.4D-01, 6.4D-01, 1.1D-15, r^2= 1.9D+00 + 9 1.191358 1 C pz 5 -0.669222 1 C pz + 21 -0.530543 4 H s 23 0.530543 5 H s + 25 -0.316789 6 H s 27 0.316789 7 H s + + Vector 17 Occ=0.000000D+00 E= 9.778717D-01 + MO Center= 1.4D-01, 6.4D-01, -4.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.205748 1 C px 19 0.645234 3 H s - 3 -0.616986 1 C px 8 -0.602120 1 C py - 4 0.482282 1 C py 15 -0.290395 2 N s - 21 -0.182479 4 H s 23 -0.182479 5 H s - 25 0.174575 6 H s 27 0.174575 7 H s - - Vector 18 Occ=0.000000D+00 E= 9.873209D-01 - MO Center= 7.5D-02, 7.9D-01, -4.1D-15, r^2= 1.5D+00 + 7 1.205749 1 C px 19 0.645240 3 H s + 3 -0.616987 1 C px 8 -0.602107 1 C py + 4 0.482270 1 C py 15 -0.290392 2 N s + 21 -0.182480 4 H s 23 -0.182480 5 H s + 25 0.174582 6 H s 27 0.174582 7 H s + + Vector 18 Occ=0.000000D+00 E= 9.873206D-01 + MO Center= 7.5D-02, 7.9D-01, -2.8D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.113158 1 C py 4 -0.924761 1 C py - 7 0.747237 1 C px 3 -0.371464 1 C px - 15 0.319230 2 N s 21 -0.309584 4 H s - 23 -0.309584 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.259218D+00 - MO Center= 4.8D-02, 3.0D-02, 1.3D-13, r^2= 2.7D+00 + 8 1.113164 1 C py 4 -0.924767 1 C py + 7 0.747221 1 C px 3 -0.371456 1 C px + 15 0.319233 2 N s 21 -0.309582 4 H s + 23 -0.309582 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.259216D+00 + MO Center= 4.8D-02, 3.0D-02, -4.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.512384 1 C pz 22 -0.945063 4 H s - 24 0.945063 5 H s 5 -0.815072 1 C pz - 25 0.672610 6 H s 27 -0.672610 7 H s - 18 -0.661805 2 N pz 26 -0.459388 6 H s - 28 0.459388 7 H s 21 0.305528 4 H s - + 9 1.512396 1 C pz 22 -0.945070 4 H s + 24 0.945070 5 H s 5 -0.815081 1 C pz + 25 0.672602 6 H s 27 -0.672602 7 H s + 18 -0.661802 2 N pz 26 -0.459385 6 H s + 28 0.459385 7 H s 21 0.305529 4 H s + center of mass -------------- @@ -890,7 +593,7 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 82.041366847001 -3.638323981209 0.000000000000 -3.638323981209 17.823512633679 0.000000000000 0.000000000000 0.000000000000 78.671997791295 - + Mulliken analysis of the total density -------------------------------------- @@ -903,52 +606,362 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 5 H 1 0.79 0.48 0.32 6 H 1 0.71 0.46 0.25 7 H 1 0.71 0.46 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 18.000000 - - 1 1 0 0 -0.639217 0.000000 -0.000000 + + 1 1 0 0 -0.639214 0.000000 -0.000000 1 0 1 0 0.237259 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.994111 0.000000 7.096194 + 2 1 1 0 1.787392 0.000000 3.722922 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -10.586845 0.000000 46.171099 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -9.210448 0.000000 10.514167 + - 2 2 0 0 -10.994107 0.000000 7.096194 - 2 1 1 0 1.787395 0.000000 3.722922 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -10.586842 0.000000 46.171099 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.210443 0.000000 10.514167 + Parallel integral file used 2 records with 0 large values + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + NWChem SCF Module + ----------------- + + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + + + ao basis = "ao basis" + functions = 28 + atoms = 7 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./methylamine.movecs + output vectors = ./methylamine.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + N 3-21g 5 9 3s2p + H 3-21g 2 2 2s + + + + Forming initial guess at 0.2s + + + Loading old vectors from job with title : + +Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + + 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 + ---------------------------------------------- + + + Integral file = ./methylamine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 117219 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -94.6794449408 4.80D-05 1.57D-05 0.2 + + + Final RHF results + ------------------ + + Total SCF energy = -94.679444940758 + One-electron energy = -210.716788537227 + Two-electron energy = 73.987179559532 + Nuclear repulsion energy = 42.050164036937 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -15.4458 + 2 -11.1826 + 3 -1.1640 + 4 -0.8920 + 5 -0.6590 + 6 -0.5928 + 7 -0.5492 + 8 -0.5171 + 9 -0.3687 + 10 0.2663 + 11 0.3293 + 12 0.3359 + 13 0.3571 + 14 0.3821 + 15 0.4500 + 16 0.9476 + 17 0.9779 + 18 0.9873 + 19 1.2592 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.118262D+01 + MO Center= 5.3D-02, 7.1D-01, -8.9D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.987262 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.163995D+00 + MO Center= -9.1D-02, -4.6D-01, 3.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.597567 2 N s 6 0.208631 1 C s + 10 -0.198832 2 N s 11 0.176693 2 N s + + Vector 4 Occ=2.000000D+00 E=-8.920205D-01 + MO Center= -6.2D-04, 4.5D-01, 3.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573814 1 C s 15 -0.334534 2 N s + 1 -0.180647 1 C s 2 0.174168 1 C s + + Vector 5 Occ=2.000000D+00 E=-6.589714D-01 + MO Center= -3.1D-02, -4.0D-01, -2.1D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.323151 2 N pz 18 0.278358 2 N pz + 5 0.203085 1 C pz 25 0.187028 6 H s + 27 -0.187028 7 H s 9 0.172893 1 C pz + + Vector 6 Occ=2.000000D+00 E=-5.928089D-01 + MO Center= -2.0D-01, 4.5D-01, 1.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.312415 1 C px 7 0.242701 1 C px + 19 -0.234275 3 H s 20 -0.215917 3 H s + 12 0.192309 2 N px 16 0.189106 2 N px + + Vector 7 Occ=2.000000D+00 E=-5.492397D-01 + MO Center= 9.9D-02, 7.8D-02, -7.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.318200 2 N py 13 -0.316324 2 N py + 4 0.295967 1 C py 8 0.209280 1 C py + 3 0.165730 1 C px 7 0.155348 1 C px + + Vector 8 Occ=2.000000D+00 E=-5.170761D-01 + MO Center= 1.7D-01, 3.8D-01, -6.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.325108 1 C pz 9 0.275670 1 C pz + 14 -0.205748 2 N pz 18 -0.205258 2 N pz + 21 0.201916 4 H s 23 -0.201916 5 H s + 22 0.194878 4 H s 24 -0.194878 5 H s + + Vector 9 Occ=2.000000D+00 E=-3.687332D-01 + MO Center= 1.1D-01, -5.2D-01, -1.4D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.543111 2 N px 12 0.412271 2 N px + 15 0.262843 2 N s 20 0.210201 3 H s + 17 -0.204476 2 N py + + Vector 10 Occ=0.000000D+00 E= 2.663259D-01 + MO Center= -3.6D-01, -2.3D-01, -9.7D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.174257 1 C s 15 1.178751 2 N s + 26 -0.743071 6 H s 28 -0.743071 7 H s + 20 -0.735769 3 H s 8 0.581692 1 C py + 22 -0.572895 4 H s 24 -0.572895 5 H s + 16 -0.324419 2 N px + + Vector 11 Occ=0.000000D+00 E= 3.293294D-01 + MO Center= 5.1D-02, 4.3D-01, -1.1D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.025202 1 C s 15 -1.039044 2 N s + 22 -1.042909 4 H s 24 -1.042909 5 H s + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px + 8 0.198996 1 C py 7 0.174492 1 C px + + Vector 12 Occ=0.000000D+00 E= 3.359293D-01 + MO Center= 2.6D-01, 3.7D-01, 9.5D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.231542 4 H s 24 1.231542 5 H s + 9 1.165735 1 C pz 26 -0.711953 6 H s + 28 0.711953 7 H s 18 0.408873 2 N pz + 5 0.253926 1 C pz + + Vector 13 Occ=0.000000D+00 E= 3.570776D-01 + MO Center= -5.2D-01, 1.0D+00, 4.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.779083 3 H s 7 1.442407 1 C px + 22 -0.775480 4 H s 24 -0.775480 5 H s + 3 0.308293 1 C px 16 -0.279779 2 N px + 6 -0.266421 1 C s 15 0.245126 2 N s + + Vector 14 Occ=0.000000D+00 E= 3.821130D-01 + MO Center= -2.1D-01, -4.3D-01, 1.1D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.058717 6 H s 28 -1.058717 7 H s + 18 -0.955791 2 N pz 9 0.903276 1 C pz + 22 -0.852884 4 H s 24 0.852884 5 H s + 14 -0.261729 2 N pz + + Vector 15 Occ=0.000000D+00 E= 4.500272D-01 + MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.467766 1 C py 17 1.185692 2 N py + 6 -0.952929 1 C s 15 0.655986 2 N s + 26 0.513205 6 H s 28 0.513205 7 H s + 13 0.304274 2 N py 16 0.263857 2 N px + 4 0.207184 1 C py 20 -0.196480 3 H s + + Vector 16 Occ=0.000000D+00 E= 9.475520D-01 + MO Center= -4.5D-02, 4.9D-01, 4.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.191358 1 C pz 5 -0.669222 1 C pz + 21 -0.530543 4 H s 23 0.530543 5 H s + 25 -0.316789 6 H s 27 0.316789 7 H s + + Vector 17 Occ=0.000000D+00 E= 9.778717D-01 + MO Center= 1.4D-01, 6.4D-01, -2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.205750 1 C px 19 0.645240 3 H s + 3 -0.616987 1 C px 8 -0.602106 1 C py + 4 0.482269 1 C py 15 -0.290391 2 N s + 21 -0.182480 4 H s 23 -0.182480 5 H s + 25 0.174582 6 H s 27 0.174582 7 H s + + Vector 18 Occ=0.000000D+00 E= 9.873206D-01 + MO Center= 7.5D-02, 7.9D-01, -3.8D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.113165 1 C py 4 -0.924767 1 C py + 7 0.747220 1 C px 3 -0.371455 1 C px + 15 0.319233 2 N s 21 -0.309582 4 H s + 23 -0.309582 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.259216D+00 + MO Center= 4.8D-02, 3.0D-02, -4.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.512396 1 C pz 22 -0.945070 4 H s + 24 0.945070 5 H s 5 -0.815081 1 C pz + 25 0.672602 6 H s 27 -0.672602 7 H s + 18 -0.661801 2 N pz 26 -0.459384 6 H s + 28 0.459384 7 H s 21 0.305529 4 H s + + + center of mass + -------------- + x = 0.04154841 y = -0.06271122 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 82.041366847001 -3.638323981209 0.000000000000 + -3.638323981209 17.823512633679 0.000000000000 + 0.000000000000 0.000000000000 78.671997791295 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.39 1.99 0.36 1.59 1.06 1.39 + 2 N 7 7.77 1.99 0.36 1.82 1.35 2.26 + 3 H 1 0.83 0.48 0.35 + 4 H 1 0.79 0.48 0.32 + 5 H 1 0.79 0.48 0.32 + 6 H 1 0.71 0.46 0.25 + 7 H 1 0.71 0.46 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 18.000000 + + 1 1 0 0 -0.639214 0.000000 -0.000000 + 1 0 1 0 0.237259 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.994111 0.000000 7.096194 + 2 1 1 0 1.787392 0.000000 3.722922 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -10.586845 0.000000 46.171099 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -9.210448 0.000000 10.514167 + + + Parallel integral file used 2 records with 0 large values Input for gennbo program written to file ./methylamine.gen. Reading MOs from: ./methylamine.movecs - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + 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: 249 249 2207 1416 1077 2 0 492 -number of processes/call -4.63e+14 2.14e+14 -1.08e+15 2.00e+00 0.00e+00 -bytes total: 1.97e+06 1.16e+06 2.73e+05 4.48e+02 0.00e+00 3.94e+03 -bytes remote: 6.95e+04 5.02e+04 1.51e+04 2.24e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 72960 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -957,18 +970,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 16 15 + maximum number of blocks 17 15 current total bytes 0 0 - maximum total bytes 80136 22509800 - maximum total K-bytes 81 22510 - maximum total M-bytes 1 23 - - + maximum total bytes 2633672 22509800 + maximum total K-bytes 2634 22510 + maximum total M-bytes 3 23 + + 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, @@ -994,27 +1007,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, 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, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 0.4s wall: 0.4s + Total times cpu: 0.3s wall: 0.3s