From eaf649acc43a34e7613fa7e3bbf6bc188ddab705 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 4 Dec 2014 20:17:49 +0000 Subject: [PATCH] test for i-orbitals --- QA/tests/natom_iorb/natom_iorb.nw | 33 + QA/tests/natom_iorb/natom_iorb.out | 1344 ++++++++++++++++++++++++++++ 2 files changed, 1377 insertions(+) create mode 100644 QA/tests/natom_iorb/natom_iorb.nw create mode 100644 QA/tests/natom_iorb/natom_iorb.out diff --git a/QA/tests/natom_iorb/natom_iorb.nw b/QA/tests/natom_iorb/natom_iorb.nw new file mode 100644 index 0000000000..5865ea0d7e --- /dev/null +++ b/QA/tests/natom_iorb/natom_iorb.nw @@ -0,0 +1,33 @@ +echo + +title "N atom UHF and ROHF" + +start n_atom + +geometry +N 0. 0. 0. +symmetry oh +end + +basis "ao basis" spherical + N library aug-cc-pV6Z +end + +dft + xc hfexch + direct + mult 4 + vectors input atomic output dft.mos +end + +set quickguess t +task dft + +scf + quartet + rohf + direct + vectors input dft.mos output rohf.mos +end + +task scf diff --git a/QA/tests/natom_iorb/natom_iorb.out b/QA/tests/natom_iorb/natom_iorb.out new file mode 100644 index 0000000000..014f8a2572 --- /dev/null +++ b/QA/tests/natom_iorb/natom_iorb.out @@ -0,0 +1,1344 @@ + argument 1 = natom_iorb.nw + + + +============================== echo of input deck ============================== +echo + +title "N atom UHF and ROHF" + +start n_atom + +geometry +N 0. 0. 0. +symmetry oh +end + +basis "ao basis" spherical + N library aug-cc-pV6Z +end + +dft + xc hfexch + direct + mult 4 + vectors input atomic output dft.mos +end + +set quickguess t +task dft + +scf + quartet + rohf + direct + vectors input dft.mos output rohf.mos +end + +task scf +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.5 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + 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 = moser + program = ../bin/LINUX64/nwchem + date = Thu Dec 4 12:06:11 2014 + + compiled = Wed_Dec_03_17:30:46_2014 + source = /home/edo/nwchem + nwchem branch = Development + nwchem revision = 25272 + ga revision = 10513 + input = natom_iorb.nw + prefix = n_atom. + data base = ./n_atom.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + N atom UHF and ROHF + ------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + 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 0.00000000 + + Atomic Mass + ----------- + + N 14.003070 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Oh + Group number 44 + Group order 48 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + XYZ format geometry + ------------------- + 1 + geometry + N 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (spherical) + ----- + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.32300000E+05 0.000006 + 1 S 6.47000000E+04 0.000044 + 1 S 1.47200000E+04 0.000229 + 1 S 4.17000000E+03 0.000965 + 1 S 1.36100000E+03 0.003502 + 1 S 4.91200000E+02 0.011292 + 1 S 1.91600000E+02 0.032613 + 1 S 7.94100000E+01 0.083297 + 1 S 3.45300000E+01 0.179986 + 1 S 1.55800000E+01 0.305004 + 1 S 7.23200000E+00 0.341159 + + 2 S 4.32300000E+05 -0.000001 + 2 S 6.47000000E+04 -0.000010 + 2 S 1.47200000E+04 -0.000051 + 2 S 4.17000000E+03 -0.000213 + 2 S 1.36100000E+03 -0.000775 + 2 S 4.91200000E+02 -0.002506 + 2 S 1.91600000E+02 -0.007365 + 2 S 7.94100000E+01 -0.019302 + 2 S 3.45300000E+01 -0.044717 + 2 S 1.55800000E+01 -0.086066 + 2 S 7.23200000E+00 -0.133296 + + 3 S 3.38200000E+00 1.000000 + + 4 S 1.36900000E+00 1.000000 + + 5 S 6.24800000E-01 1.000000 + + 6 S 2.74700000E-01 1.000000 + + 7 S 1.19200000E-01 1.000000 + + 8 S 4.71400000E-02 1.000000 + + 9 P 4.15900000E+02 0.000148 + 9 P 9.86100000E+01 0.001276 + 9 P 3.19200000E+01 0.006702 + 9 P 1.20000000E+01 0.025262 + 9 P 4.91900000E+00 0.075189 + + 10 P 2.14800000E+00 1.000000 + + 11 P 9.69600000E-01 1.000000 + + 12 P 4.39900000E-01 1.000000 + + 13 P 1.97800000E-01 1.000000 + + 14 P 8.60300000E-02 1.000000 + + 15 P 3.15000000E-02 1.000000 + + 16 D 6.71700000E+00 1.000000 + + 17 D 2.89600000E+00 1.000000 + + 18 D 1.24900000E+00 1.000000 + + 19 D 5.38000000E-01 1.000000 + + 20 D 2.32000000E-01 1.000000 + + 21 D 8.74000000E-02 1.000000 + + 22 F 3.82900000E+00 1.000000 + + 23 F 1.79500000E+00 1.000000 + + 24 F 8.41000000E-01 1.000000 + + 25 F 3.94000000E-01 1.000000 + + 26 F 1.51000000E-01 1.000000 + + 27 G 3.85600000E+00 1.000000 + + 28 G 1.70200000E+00 1.000000 + + 29 G 7.51000000E-01 1.000000 + + 30 G 3.26000000E-01 1.000000 + + 31 H 2.87500000E+00 1.000000 + + 32 H 1.17000000E+00 1.000000 + + 33 H 5.87000000E-01 1.000000 + + 34 I 2.09900000E+00 1.000000 + + 35 I 1.04100000E+00 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N aug-cc-pV6Z 35 189 8s7p6d5f4g3h2i + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + N atom UHF and ROHF + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N aug-cc-pV6Z 35 189 8s7p6d5f4g3h2i + + + Symmetry analysis of basis + -------------------------- + + a1g 14 + a1u 0 + a2g 2 + a2u 5 + eg 24 + eu 6 + t1g 18 + t1u 54 + t2g 42 + t2u 24 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 189 + number of shells: 35 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.31339803 + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 + + !! scf_movecs_sym_adapt: 154 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 152 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 151 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 144 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.10 13100158 + Stack Space remaining (MW): 13.11 13105644 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.9327221607 -5.49D+01 2.00D-03 1.22D+00 14.9 + 1.98D-03 2.09D-01 + + !! scf_movecs_sym_adapt: 140 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 119 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 142 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 138 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -54.3804482103 5.52D-01 2.41D-04 4.40D-01 24.0 + 1.98D-04 5.37D-01 + + !! scf_movecs_sym_adapt: 145 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 130 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 151 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 144 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -54.3982003292 -1.78D-02 2.23D-04 1.32D-01 33.0 + 1.66D-04 1.38D-01 + + !! scf_movecs_sym_adapt: 152 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 134 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 150 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 140 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -54.4042588596 -6.06D-03 5.07D-05 4.71D-03 42.3 + 4.12D-05 5.15D-03 + + !! scf_movecs_sym_adapt: 154 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 134 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 151 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 144 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -54.4045325521 -2.74D-04 1.02D-05 8.26D-05 51.6 + 6.25D-06 7.05D-05 + + !! scf_movecs_sym_adapt: 154 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 138 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 150 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 144 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -54.4045376866 -5.13D-06 1.00D-06 5.81D-08 60.7 + 6.52D-07 3.10D-08 + + !! scf_movecs_sym_adapt: 154 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 140 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 148 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 137 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -54.4045377107 -2.41D-08 6.31D-08 1.40D-09 69.9 + 1.68D-07 3.56D-09 + + + Total DFT energy = -54.404537710698 + One electron energy = -73.955880829266 + Coulomb energy = 26.158009601241 + Exchange-Corr. energy = -6.606666482673 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 64.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 2.0 2.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + t1g 0.0 0.0 + t1u 3.0 0.0 + t2g 0.0 0.0 + t2u 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567068D+01 Symmetry=a1g + MO Center= -1.2D-70, 1.6D-69, 8.8D-70, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.854656 1 N s 3 0.178703 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.162971D+00 Symmetry=a1g + MO Center= 9.3D-16, -2.6D-15, -1.5D-15, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.474607 1 N s 6 0.444798 1 N s + 2 0.273332 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.709266D-01 Symmetry=t1u + MO Center= 1.2D-15, 4.9D-16, 1.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.238402 1 N pz 18 0.231493 1 N px + 17 0.202391 1 N pz 15 0.196526 1 N px + 23 0.172440 1 N pz 21 0.167443 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.709266D-01 Symmetry=t1u + MO Center= -1.9D-15, 1.6D-15, 1.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.245029 1 N px 15 0.208018 1 N px + 19 -0.197449 1 N py 21 0.177234 1 N px + 16 -0.167624 1 N py 20 -0.150306 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.709266D-01 Symmetry=t1u + MO Center= 2.2D-16, 6.6D-16, -5.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.267279 1 N py 16 0.226907 1 N py + 20 -0.205402 1 N pz 22 0.193328 1 N py + 17 -0.174376 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.243399D-02 Symmetry=t1u + MO Center= 6.8D-16, -1.0D-15, 2.0D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.033059 1 N pz 28 -0.810544 1 N py + 26 -0.517164 1 N pz 25 0.405770 1 N py + 27 0.365724 1 N px 23 0.210627 1 N pz + 24 -0.183087 1 N px 22 -0.165259 1 N py + + Vector 7 Occ=0.000000D+00 E= 7.243399D-02 Symmetry=t1u + MO Center= -1.4D-18, -3.2D-19, 2.6D-19, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.310738 1 N px 24 -0.656174 1 N px + 28 0.289436 1 N py 21 0.267242 1 N px + 29 -0.236935 1 N pz 18 -0.174281 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.243399D-02 Symmetry=t1u + MO Center= 1.7D-19, -2.3D-18, -1.9D-18, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.056973 1 N py 29 0.857087 1 N pz + 25 -0.529136 1 N py 26 -0.429070 1 N pz + 22 0.215503 1 N py 23 0.174749 1 N pz + + Vector 9 Occ=0.000000D+00 E= 8.106155D-02 Symmetry=a1g + MO Center= -5.3D-16, 1.0D-15, -1.4D-15, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.931700 1 N s 7 -1.609850 1 N s + 6 0.633596 1 N s 5 -0.439862 1 N s + + Vector 10 Occ=0.000000D+00 E= 2.644200D-01 Symmetry=t2g + MO Center= 6.3D-16, -5.9D-16, 3.9D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.917955 1 N d -2 56 0.667855 1 N d -1 + 58 0.320124 1 N d 1 50 -0.277325 1 N d -2 + 51 -0.201767 1 N d -1 + + Vector 11 Occ=0.000000D+00 E= 2.644200D-01 Symmetry=eg + MO Center= 2.3D-14, 3.5D-14, 2.9D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 1.179471 1 N d 0 52 -0.356332 1 N d 0 + 47 0.174474 1 N d 0 + + Vector 12 Occ=0.000000D+00 E= 2.644200D-01 Symmetry=t2g + MO Center= 3.2D-18, 1.1D-18, 3.5D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.128151 1 N d 1 53 -0.340828 1 N d 1 + 55 -0.334447 1 N d -2 48 0.166883 1 N d 1 + + Vector 13 Occ=0.000000D+00 E= 2.644200D-01 Symmetry=eg + MO Center= -1.5D-16, -3.2D-16, -3.6D-28, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.179471 1 N d 2 54 -0.356332 1 N d 2 + 49 0.174474 1 N d 2 + + Vector 14 Occ=0.000000D+00 E= 2.644200D-01 Symmetry=t2g + MO Center= -3.4D-17, -4.0D-17, 3.7D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.968787 1 N d -1 55 -0.660799 1 N d -2 + 51 -0.292682 1 N d -1 50 0.199635 1 N d -2 + + Vector 15 Occ=0.000000D+00 E= 3.067549D-01 Symmetry=t1u + MO Center= -3.6D-15, 2.2D-15, -6.9D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.263938 1 N px 21 -1.267768 1 N px + 25 -1.177345 1 N py 27 -0.985066 1 N px + 22 0.659294 1 N py 28 0.512277 1 N py + 18 0.339778 1 N px 15 -0.262497 1 N px + 19 -0.176699 1 N py + + Vector 16 Occ=0.000000D+00 E= 3.067549D-01 Symmetry=t1u + MO Center= -3.1D-16, -6.4D-16, -2.4D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.204273 1 N pz 23 -1.234357 1 N pz + 25 -1.157302 1 N py 29 -0.959105 1 N pz + 22 0.648070 1 N py 24 -0.561353 1 N px + 28 0.503556 1 N py 20 0.330823 1 N pz + 21 0.314349 1 N px 17 -0.255579 1 N pz + + Vector 17 Occ=0.000000D+00 E= 3.067549D-01 Symmetry=t1u + MO Center= -8.1D-16, -1.5D-15, 2.0D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.946226 1 N py 26 1.285588 1 N pz + 22 -1.089855 1 N py 24 1.035739 1 N px + 28 -0.846826 1 N py 23 -0.719908 1 N pz + 21 -0.579997 1 N px 29 -0.559374 1 N pz + 27 -0.450662 1 N px 19 0.292095 1 N py + + Vector 18 Occ=0.000000D+00 E= 4.435292D-01 Symmetry=a1g + MO Center= -1.5D-16, -2.2D-16, -5.5D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.776487 1 N s 6 -3.581016 1 N s + 8 -1.949468 1 N s 5 1.063029 1 N s + 4 -0.546880 1 N s 3 0.173985 1 N s + + Vector 19 Occ=0.000000D+00 E= 6.156973D-01 Symmetry=t1u + MO Center= -9.2D-16, 1.2D-15, -4.2D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.946871 1 N f 0 88 -0.422458 1 N f -3 + 90 -0.327235 1 N f -1 94 0.324577 1 N f 3 + 84 -0.286825 1 N f 0 92 -0.251417 1 N f 1 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.558097D+01 Symmetry=a1g + MO Center= -5.2D-71, -8.8D-71, -4.5D-71, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.852728 1 N s 3 0.176243 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.257930D-01 Symmetry=a1g + MO Center= -1.6D-15, -5.8D-15, -7.0D-17, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.445936 1 N s 5 0.384278 1 N s + 2 0.254269 1 N s 7 0.195128 1 N s + + Vector 3 Occ=0.000000D+00 E= 5.617335D-02 Symmetry=t1u + MO Center= -9.2D-16, 1.0D-15, -1.6D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.820817 1 N pz 28 -0.539210 1 N py + 27 0.472443 1 N px 26 -0.244482 1 N pz + 23 0.223645 1 N pz 25 0.160605 1 N py + + Vector 4 Occ=0.000000D+00 E= 5.617335D-02 Symmetry=t1u + MO Center= 9.8D-16, -1.5D-17, -6.2D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.937667 1 N px 29 -0.554918 1 N pz + 24 -0.279286 1 N px 21 0.255483 1 N px + 26 0.165283 1 N pz 23 -0.151196 1 N pz + + Vector 5 Occ=0.000000D+00 E= 5.617335D-02 Symmetry=t1u + MO Center= 3.8D-14, 1.2D-13, 6.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.946787 1 N py 29 0.453890 1 N pz + 27 0.292008 1 N px 25 -0.282002 1 N py + 22 0.257967 1 N py + + Vector 6 Occ=0.000000D+00 E= 9.138334D-02 Symmetry=a1g + MO Center= -3.7D-14, -1.2D-13, -5.7D-14, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.019992 1 N s 7 -1.820079 1 N s + 6 0.718896 1 N s 5 -0.459441 1 N s + + Vector 7 Occ=0.000000D+00 E= 1.440734D-01 Symmetry=t1u + MO Center= -1.1D-17, 1.2D-18, 8.6D-18, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.022616 1 N px 27 -0.825871 1 N px + 26 -0.804406 1 N pz 29 0.649644 1 N pz + 18 0.299238 1 N px 20 -0.235386 1 N pz + 21 -0.196500 1 N px 23 0.154570 1 N pz + + Vector 8 Occ=0.000000D+00 E= 1.440734D-01 Symmetry=t1u + MO Center= -3.4D-19, -5.6D-19, -3.6D-19, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.982005 1 N py 28 -0.793073 1 N py + 26 0.623067 1 N pz 24 0.593100 1 N px + 29 -0.503193 1 N pz 27 -0.478991 1 N px + 19 0.287355 1 N py 22 -0.188696 1 N py + 20 0.182322 1 N pz 18 0.173553 1 N px + + Vector 9 Occ=0.000000D+00 E= 1.440734D-01 Symmetry=t1u + MO Center= 1.6D-19, 2.5D-18, -4.9D-19, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.853510 1 N py 26 -0.817943 1 N pz + 28 -0.689300 1 N py 29 0.660576 1 N pz + 24 -0.553899 1 N px 27 0.447332 1 N px + 19 0.249754 1 N py 20 -0.239347 1 N pz + 22 -0.164005 1 N py 18 -0.162082 1 N px + + Vector 10 Occ=0.000000D+00 E= 2.715343D-01 Symmetry=t2g + MO Center= -8.4D-17, -3.9D-17, -3.2D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.109694 1 N d -2 56 0.371726 1 N d -1 + 50 -0.365597 1 N d -2 58 -0.272967 1 N d 1 + 45 0.159454 1 N d -2 + + Vector 11 Occ=0.000000D+00 E= 2.715343D-01 Symmetry=t2g + MO Center= -2.0D-17, 1.7D-17, 3.0D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.946581 1 N d -1 58 0.727327 1 N d 1 + 51 -0.311858 1 N d -1 53 -0.239623 1 N d 1 + + Vector 12 Occ=0.000000D+00 E= 2.715343D-01 Symmetry=t2g + MO Center= -8.3D-18, -4.7D-18, 5.7D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.916840 1 N d 1 56 -0.640247 1 N d -1 + 55 0.439999 1 N d -2 53 -0.302060 1 N d 1 + 51 0.210934 1 N d -1 + + Vector 13 Occ=0.000000D+00 E= 2.715343D-01 Symmetry=eg + MO Center= 2.0D-15, -3.8D-15, -1.2D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 1.201712 1 N d 0 52 -0.395913 1 N d 0 + 47 0.172676 1 N d 0 + + Vector 14 Occ=0.000000D+00 E= 2.715343D-01 Symmetry=eg + MO Center= 4.4D-18, 2.2D-17, 2.5D-25, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.201712 1 N d 2 54 -0.395913 1 N d 2 + 49 0.172676 1 N d 2 + + Vector 15 Occ=0.000000D+00 E= 3.936092D-01 Symmetry=t1u + MO Center= 1.4D-15, -3.0D-15, 1.7D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.876641 1 N px 26 1.562058 1 N pz + 21 -1.419817 1 N px 23 -1.181812 1 N pz + 27 -0.706462 1 N px 29 -0.588037 1 N pz + 25 0.535240 1 N py 22 -0.404949 1 N py + 18 0.301661 1 N px 15 -0.293040 1 N px + + Vector 16 Occ=0.000000D+00 E= 3.936092D-01 Symmetry=t1u + MO Center= -3.9D-17, -4.2D-16, -3.8D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.269120 1 N py 22 -1.716756 1 N py + 26 -1.027639 1 N pz 28 -0.854210 1 N py + 23 0.777484 1 N pz 29 0.386855 1 N pz + 19 0.364750 1 N py 16 -0.354325 1 N py + 24 0.208195 1 N px 20 -0.165188 1 N pz + + Vector 17 Occ=0.000000D+00 E= 3.936092D-01 Symmetry=t1u + MO Center= -2.0D-16, 1.1D-16, -4.0D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.658983 1 N pz 24 1.638036 1 N px + 23 1.255143 1 N pz 21 -1.239295 1 N px + 25 -0.901612 1 N py 22 0.682136 1 N py + 29 0.624524 1 N pz 27 -0.616639 1 N px + 28 0.339412 1 N py 20 -0.266673 1 N pz + + Vector 18 Occ=0.000000D+00 E= 4.872195D-01 Symmetry=a1g + MO Center= 1.7D-16, 4.6D-16, 2.0D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.858149 1 N s 6 -3.874471 1 N s + 8 -1.892073 1 N s 5 1.216004 1 N s + 4 -0.581400 1 N s 3 0.183545 1 N s + + Vector 19 Occ=0.000000D+00 E= 6.204895D-01 Symmetry=t2u + MO Center= 3.2D-15, 2.4D-15, 5.6D-24, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.730483 1 N f 1 94 0.565829 1 N f 3 + 90 -0.556744 1 N f -1 88 0.431252 1 N f -3 + 85 -0.227137 1 N f 1 87 -0.175940 1 N f 3 + 83 0.173115 1 N f -1 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 8 7 9 3 4 5 6 10 + overlap 1.000 0.996 0.649 0.654 0.578 0.875 0.812 0.820 0.997 0.832 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 12 17 16 15 18 22 21 + overlap 0.999 0.662 0.999 0.724 0.660 0.683 0.681 0.995 0.643 0.876 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 24 23 20 19 25 29 30 27 26 28 + overlap 0.864 0.774 0.867 0.890 1.000 0.698 0.998 0.877 0.719 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 31 32 43 39 37 42 38 41 36 + overlap 0.758 0.709 0.910 0.998 0.760 0.998 0.670 0.875 0.998 0.783 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 35 34 47 46 49 47 45 48 46 + overlap 0.915 1.000 0.852 0.678 0.732 0.760 0.734 0.891 1.000 0.681 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 54 58 56 57 69 65 + overlap 0.998 0.998 0.697 0.683 0.682 0.941 0.889 0.945 0.909 0.996 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 64 67 63 59 60 62 62 68 61 74 + overlap 0.885 0.986 0.820 0.986 0.845 0.684 0.656 0.724 0.889 0.961 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 73 76 75 72 76 71 83 77 80 82 + overlap 0.737 0.766 0.894 1.000 0.638 0.856 0.922 0.999 0.944 0.964 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 78 79 85 84 81 88 87 91 90 89 + overlap 0.999 1.000 0.856 0.906 0.762 0.999 0.999 0.924 0.774 0.840 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 86 93 92 94 105 100 107 95 97 98 + overlap 1.000 0.964 0.840 0.868 0.908 0.700 0.902 0.599 0.766 0.790 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 96 101 102 99 104 103 106 114 113 115 + overlap 0.692 0.920 0.994 1.000 0.866 0.866 1.000 0.661 0.820 0.898 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 117 116 108 109 112 110 116 118 125 122 + overlap 0.762 0.628 0.907 0.907 0.614 0.568 0.622 0.709 0.789 0.842 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 120 124 119 123 121 126 128 130 131 129 + overlap 0.680 0.742 1.000 0.632 0.935 1.000 0.932 0.785 0.733 0.801 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 127 133 132 134 135 137 139 136 138 140 + overlap 0.932 0.931 0.964 0.949 1.000 0.707 0.924 1.000 0.659 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 147 150 150 148 146 152 145 151 153 143 + overlap 0.714 0.765 0.639 0.693 0.861 0.655 0.708 0.739 0.854 1.000 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 142 141 144 154 155 156 165 157 164 161 + overlap 1.000 0.714 0.714 0.792 0.719 0.878 0.772 0.709 0.785 0.915 + + + alpha 161 162 163 164 165 166 167 168 169 170 + beta 159 167 166 160 158 162 163 170 169 168 + overlap 0.989 0.734 0.734 0.985 0.859 0.593 0.975 0.966 0.987 0.953 + + + alpha 171 172 173 174 175 176 177 178 179 180 + beta 172 171 173 174 175 178 180 181 177 183 + overlap 1.000 0.977 0.932 0.920 1.000 0.994 0.886 0.992 0.926 0.994 + + + alpha 181 182 183 184 185 186 187 188 189 + beta 179 176 182 185 186 184 187 188 189 + overlap 0.920 0.933 0.953 0.798 0.685 0.887 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7579 (Exact = 3.7500) + + + Task times cpu: 71.2s wall: 72.4s + + + NWChem Input Module + ------------------- + + + NWChem SCF Module + ----------------- + + + N atom UHF and ROHF + + + + ao basis = "ao basis" + functions = 189 + atoms = 1 + closed shells = 2 + open shells = 3 + charge = 0.00 + wavefunction = ROHF + input vectors = ./dft.mos + output vectors = ./rohf.mos + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N aug-cc-pV6Z 35 189 8s7p6d5f4g3h2i + + + Symmetry analysis of basis + -------------------------- + + a1g 14 + a1u 0 + a2g 2 + a2u 5 + eg 24 + eu 6 + t1g 18 + t1u 54 + t2g 42 + t2u 24 + + + Forming initial guess at 77.9s + + + Loading old vectors from job with title : + +N atom UHF and ROHF + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg + 6 eu 7 t1g 8 t1u 9 t2g 10 t2u + + Orbital symmetries: + + 1 a1g 2 a1g 3 t1u 4 t1u 5 t1u + 6 t1u 7 t1u 8 t1u 9 a1g 10 t2g + 11 eg 12 t2g 13 eg 14 t2g 15 t1u + + + Starting SCF solution at 79.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -54.3971655731 2.57D-01 1.36D-01 80.7 + 2 -54.4007849569 3.77D-02 1.37D-02 84.8 + 3 -54.4009235918 7.81D-04 4.18D-04 93.1 + 4 -54.4009236629 3.63D-06 1.66D-06 103.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -54.400923662896 + One-electron energy = -73.950308925748 + Two-electron energy = 19.549385262852 + Nuclear repulsion energy = 0.000000000000 + + Time for solution = 26.8s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg + 6 eu 7 t1g 8 t1u 9 t2g 10 t2u + + Orbital symmetries: + + 1 a1g 2 a1g 3 t1u 4 t1u 5 t1u + 6 t1u 7 t1u 8 t1u 9 a1g 10 eg + 11 t2g 12 t2g 13 eg 14 t2g 15 t1u + + Final eigenvalues + ----------------- + + 1 + 1 -15.6291 + 2 -0.9453 + 3 -0.1803 + 4 -0.1803 + 5 -0.1803 + 6 0.0747 + 7 0.0747 + 8 0.0747 + 9 0.0859 + 10 0.2682 + 11 0.2682 + 12 0.2682 + 13 0.2682 + 14 0.2682 + 15 0.3232 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-9.453248D-01 Symmetry=a1g + MO Center= -8.3D-36, -3.8D-36, -8.6D-36, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.453760 1 N s 5 0.433478 1 N s + 2 0.265743 1 N s + + Vector 3 Occ=1.000000D+00 E=-1.802947D-01 Symmetry=t1u + MO Center= 3.0D-21, -1.3D-21, 9.5D-21, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.328607 1 N pz 17 0.276524 1 N pz + 23 0.242043 1 N pz 14 0.164272 1 N pz + + Vector 4 Occ=1.000000D+00 E=-1.802947D-01 Symmetry=t1u + MO Center= -4.5D-17, 7.3D-17, 2.7D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.308170 1 N py 16 0.259327 1 N py + 22 0.226990 1 N py 13 0.154056 1 N py + + Vector 5 Occ=1.000000D+00 E=-1.802947D-01 Symmetry=t1u + MO Center= 2.6D-16, 1.1D-16, -5.7D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.302229 1 N px 15 0.254327 1 N px + 21 0.222614 1 N px 19 0.155258 1 N py + 12 0.151086 1 N px + + Vector 6 Occ=0.000000D+00 E= 7.468916D-02 Symmetry=t1u + MO Center= 7.1D-18, 6.3D-18, -3.8D-18, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.058283 1 N py 27 0.748008 1 N px + 25 -0.556045 1 N py 29 -0.489410 1 N pz + 24 -0.393019 1 N px 26 0.257147 1 N pz + 22 0.218813 1 N py 21 0.154660 1 N px + + Vector 7 Occ=0.000000D+00 E= 7.468916D-02 Symmetry=t1u + MO Center= -2.4D-24, -5.1D-25, -4.7D-24, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.232523 1 N pz 26 -0.647594 1 N pz + 27 0.618217 1 N px 24 -0.324824 1 N px + 23 0.254840 1 N pz 20 -0.161627 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.468916D-02 Symmetry=t1u + MO Center= 2.2D-17, -1.4D-17, -6.3D-18, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.988582 1 N px 28 -0.883936 1 N py + 24 -0.519422 1 N px 25 0.464439 1 N py + 29 -0.400457 1 N pz 26 0.210408 1 N pz + 21 0.204402 1 N px 22 -0.182765 1 N py + + Vector 9 Occ=0.000000D+00 E= 8.593781D-02 Symmetry=a1g + MO Center= -6.2D-17, -2.2D-17, 9.3D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.974553 1 N s 7 -1.708872 1 N s + 6 0.674837 1 N s 5 -0.446823 1 N s + + Vector 10 Occ=0.000000D+00 E= 2.681581D-01 Symmetry=eg + MO Center= 2.3D-14, 3.4D-14, 2.8D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 1.191381 1 N d 0 52 -0.377196 1 N d 0 + 47 0.173349 1 N d 0 + + Vector 11 Occ=0.000000D+00 E= 2.681581D-01 Symmetry=t2g + MO Center= -1.1D-17, 2.5D-17, 9.9D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.941755 1 N d -1 55 -0.715253 1 N d -2 + 51 -0.298163 1 N d -1 50 0.226452 1 N d -2 + + Vector 12 Occ=0.000000D+00 E= 2.681581D-01 Symmetry=t2g + MO Center= 7.1D-18, 3.0D-18, 1.9D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.886276 1 N d -2 56 0.723975 1 N d -1 + 58 0.331304 1 N d 1 50 -0.280598 1 N d -2 + 51 -0.229213 1 N d -1 + + Vector 13 Occ=0.000000D+00 E= 2.681581D-01 Symmetry=eg + MO Center= -1.1D-17, 1.9D-19, 2.6D-19, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.191381 1 N d 2 54 -0.377196 1 N d 2 + 49 0.173349 1 N d 2 + + Vector 14 Occ=0.000000D+00 E= 2.681581D-01 Symmetry=t2g + MO Center= -1.0D-18, 3.5D-18, 1.1D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.135221 1 N d 1 53 -0.359415 1 N d 1 + 55 -0.349735 1 N d -2 48 0.165177 1 N d 1 + + Vector 15 Occ=0.000000D+00 E= 3.232078D-01 Symmetry=t1u + MO Center= -8.8D-16, -7.7D-17, 3.4D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.313882 1 N pz 23 -1.362990 1 N pz + 24 1.200256 1 N px 29 -0.972640 1 N pz + 21 -0.707009 1 N px 27 -0.504527 1 N px + 20 0.374893 1 N pz 17 -0.260439 1 N pz + 18 0.194464 1 N px 25 0.153121 1 N py + + Vector 16 Occ=0.000000D+00 E= 3.232078D-01 Symmetry=t1u + MO Center= -1.5D-16, 6.4D-16, -7.2D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.543762 1 N py 22 -1.498401 1 N py + 28 -1.069270 1 N py 24 -0.574904 1 N px + 19 0.412138 1 N py 21 0.338647 1 N px + 16 -0.286313 1 N py 27 0.241661 1 N px + + Vector 17 Occ=0.000000D+00 E= 3.232078D-01 Symmetry=t1u + MO Center= -3.7D-15, -9.7D-16, -3.9D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.246549 1 N px 21 -1.323327 1 N px + 26 -1.202992 1 N pz 27 -0.944336 1 N px + 23 0.708622 1 N pz 25 0.569155 1 N py + 29 0.505678 1 N pz 18 0.363984 1 N px + 22 -0.335260 1 N py 15 -0.252860 1 N px + + Vector 18 Occ=0.000000D+00 E= 4.639982D-01 Symmetry=a1g + MO Center= -1.2D-16, -1.2D-16, 2.2D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.818892 1 N s 6 -3.719879 1 N s + 8 -1.922456 1 N s 5 1.136690 1 N s + 4 -0.562313 1 N s 3 0.178020 1 N s + + Vector 19 Occ=0.000000D+00 E= 6.181162D-01 Symmetry=t2u + MO Center= -5.5D-15, 8.4D-16, -5.1D-28, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.718239 1 N f 1 93 -0.715114 1 N f 2 + 94 0.556346 1 N f 3 85 -0.220487 1 N f 1 + 86 0.219527 1 N f 2 87 -0.170788 1 N f 3 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 1.69 0.03 0.23 0.20 0.77 0.87 0.22 0.00 0.13 0.38 0.80 0.98 0.61 0.11 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 3.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.13 0.38 0.80 0.98 0.61 0.11 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -3.000000 7.000000 + + 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 -4.027567 -2.547736 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 -4.027567 -2.547736 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.027567 -2.547736 0.000000 + + + Task times cpu: 35.7s wall: 37.0s + + + 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: 833 833 7.34e+04 2.77e+04 6037 0 0 695 +number of processes/call 1.20e+00 1.06e+00 1.21e+00 0.00e+00 0.00e+00 +bytes total: 5.26e+08 1.55e+08 1.12e+09 0.00e+00 0.00e+00 5.56e+03 +bytes remote: 1.64e+08 3.04e+07 7.55e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 18003384 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 21 21 + current total bytes 0 0 + maximum total bytes 80120 117499832 + maximum total K-bytes 81 117500 + maximum total M-bytes 1 118 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 106.9s wall: 109.5s