argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-2-12-5-25-181876.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 181876 ######################## # # NWChemJobId: 65ca1b8e20134f194ed15c0c # # NWChem Input Generation (tnt_submit5) - The current time is Mon Feb 12 05:22:16 2024 # - adding tag homolumoresubmitjob:24271:homolumoresubmitjob osmiles:NCl:osmiles to input deck. # # - pubchem_synonyms = ['CHLORAMINE', 'Chloramide', 'Monochloramine', 'Monochloroamine', '10599-90-3', 'Chloroamine', 'Monochloroammonia', 'Monochloramide', 'Chloramine, mono-', 'ammonia chloramine', 'CCRIS 4022', 'Chloramine (inorganic compound)', 'HSDB # # - queue_number = 181876 # - mformula = Cl1H2N1 # - name = /srv/arrows/Projects/Work/homolumo-24271.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = NCl # - csmiles = NCl # - InChI = InChI=1S/ClH2N/c1-2/h2H2 # - InChIKey = QDHHCQZDFGDHMP-UHFFFAOYSA-N # - pubchem_cid = 25423 # - pubchem_smiles = NCl # - pubchem_iupac = # - pubchem_synonym0 = CHLORAMINE # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # H Cl # # # # # __ __ # \__ __/ # \__ __/ # \__ __/ # \_ _/ # # # # # N # # # # # # # # # | # | # | # | # | # | # | # | # | # | # # # # # # # # H # # # # # title "swnc: cb theory=dft xc=pbe formula=Cl1H2N1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:24271:homolumoresubmitjob osmiles:NCl:osmiles echo start dft-pbe-181876 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz N -1.143502 0.024400 0.103414 Cl 0.634664 0.003010 0.012754 H -1.399429 -0.898650 -0.266426 H -1.399431 0.684762 -0.640040 end basis "ao basis" cartesian print Cl library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc xpbe96 cpbe96 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.126000 1.750000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe-181876.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 13 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe-181876.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 14 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 181876 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 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 -------------- 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 = arrow16 program = /home/bylaska/bin/nwchem date = Mon Feb 12 05:25:05 2024 compiled = Fri_Dec_16_23:31:25_2022 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.2.0 nwchem revision = v7.2.0-beta1-192-ge2a12cd ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-2-12-5-25-181876.nw prefix = dft-pbe-181876. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181876.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe formula=Cl1H2N1 charge=0 mult=1 ---------------------------------------------------------- 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 -1.14296023 0.02408915 0.10209669 2 Cl 17.0000 0.63520577 0.00269915 0.01143669 3 H 1.0000 -1.39888723 -0.89896085 -0.26774331 4 H 1.0000 -1.39888923 0.68445115 -0.64135731 Atomic Mass ----------- N 14.003070 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 50.9294896906 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 4 geometry N -1.14296023 0.02408915 0.10209669 Cl 0.63520577 0.00269915 0.01143669 H -1.39888723 -0.89896085 -0.26774331 H -1.39888923 0.68445115 -0.64135731 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Cl | 1 N | 3.36485 | 1.78060 3 H | 1 N | 1.94036 | 1.02679 4 H | 1 N | 1.94036 | 1.02679 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 Cl | 1 N | 3 H | 102.70 2 Cl | 1 N | 4 H | 102.70 3 H | 1 N | 4 H | 104.79 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (spherical) ----- Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 P 1.02387000E+00 1.000000 10 P 3.81368000E-01 1.000000 11 P 1.09437000E-01 1.000000 12 S 4.83000000E-02 1.000000 13 P 4.83000000E-02 1.000000 14 D 1.50000000E+00 1.000000 15 D 3.75000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 35 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d pbe96 is a nonlocal functional; adding pw91lda local functional. unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe formula=Cl1H2N1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 35 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.15988165 0.04552190 0.19293477 2.126 2 1.20036485 0.00510066 0.02161221 1.750 3 -2.64351356 -1.69878967 -0.50596149 1.172 4 -2.64351733 1.29342513 -1.21198957 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 107, 0 ) 0 2 ( 92, 0 ) 0 3 ( 22, 0 ) 0 4 ( 21, 0 ) 0 number of -cosmo- surface points = 242 molecular surface = 71.833 angstrom**2 molecular volume = 46.951 angstrom**3 G(cav/disp) = 1.219 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 7.000 2.126 2 17.000 1.750 3 1.000 1.172 4 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 82 number of shells: 38 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 227 Spatial weights used: Erf1 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 *** iters *** 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: -514.78565209 Non-variational initial energy ------------------------------ Total energy = -515.200657 1-e energy = -810.727908 2-e energy = 244.597762 HOMO = -0.317283 LUMO = -0.040184 WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181876.movecs Time after variat. SCF: 0.9 Time prior to 1st pass: 0.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62254502 Stack Space remaining (MW): 62.26 62258612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -515.8616705624 -5.67D+02 7.88D-03 9.79D-01 1.4 d= 0,ls=0.0,diis 2 -515.8591813710 2.49D-03 7.75D-03 3.04D-01 2.1 d= 0,ls=0.0,diis 3 -515.8318739767 2.73D-02 4.42D-03 5.17D-01 2.7 d= 0,ls=0.0,diis 4 -515.8942566725 -6.24D-02 9.12D-04 1.14D-02 3.2 d= 0,ls=0.0,diis 5 -515.8954806727 -1.22D-03 1.53D-04 3.48D-04 3.8 Resetting Diis d= 0,ls=0.0,diis 6 -515.8955248493 -4.42D-05 3.98D-05 1.59D-05 4.3 d= 0,ls=0.0,diis 7 -515.8955265582 -1.71D-06 2.71D-05 1.40D-06 4.9 d= 0,ls=0.0,diis 8 -515.8955263293 2.29D-07 1.66D-05 3.07D-06 5.5 d= 0,ls=0.0,diis 9 -515.8955267219 -3.93D-07 2.55D-06 2.55D-07 6.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253502 Stack Space remaining (MW): 62.26 62258612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -515.9027481518 -7.22D-03 2.37D-03 3.22D-03 6.9 d= 0,ls=0.0,diis 2 -515.9036480472 -9.00D-04 3.85D-04 1.23D-03 7.7 d= 0,ls=0.0,diis 3 -515.9037987429 -1.51D-04 1.27D-04 2.15D-04 8.5 d= 0,ls=0.0,diis 4 -515.9038191286 -2.04D-05 5.18D-05 2.58D-05 9.3 d= 0,ls=0.0,diis 5 -515.9038206102 -1.48D-06 2.39D-05 1.45D-05 10.1 d= 0,ls=0.0,diis 6 -515.9038221629 -1.55D-06 5.13D-06 4.80D-07 10.9 d= 0,ls=0.0,diis 7 -515.9038222164 -5.35D-08 6.43D-07 8.67D-09 11.7 Total DFT energy = -515.903822216402 One electron energy = -812.088914496618 Coulomb energy = 280.701112224150 Exchange-Corr. energy = -35.579261751677 Nuclear repulsion energy = 50.929489690603 COSMO energy = 0.133752117140 Numeric. integr. density = 26.000001926111 Total iterative time = 10.8s COSMO solvation results ----------------------- gas phase energy = -515.895526721921 sol phase energy = -515.903822216402 (electrostatic) solvation energy = 0.008295494482 ( 5.21 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.007135D+02 MO Center= 6.4D-01, 2.7D-03, 1.1D-02, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.653737 2 Cl s 28 0.411802 2 Cl s Vector 2 Occ=2.000000D+00 E=-1.403410D+01 MO Center= -1.1D+00, 2.4D-02, 1.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.557784 1 N s 2 0.464987 1 N s Vector 3 Occ=2.000000D+00 E=-9.204324D+00 MO Center= 6.3D-01, 2.7D-03, 1.1D-02, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.610765 2 Cl s 30 0.496039 2 Cl s 29 -0.326361 2 Cl s 28 -0.121773 2 Cl s 32 0.060757 2 Cl s Vector 4 Occ=2.000000D+00 E=-7.033847D+00 MO Center= 6.4D-01, 2.7D-03, 1.1D-02, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.231114 2 Cl px 37 0.332166 2 Cl px 40 0.054768 2 Cl px 36 -0.037696 2 Cl pz Vector 5 Occ=2.000000D+00 E=-7.018930D+00 MO Center= 6.4D-01, 2.7D-03, 1.1D-02, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.198843 2 Cl py 38 0.323324 2 Cl py 36 -0.284310 2 Cl pz 39 -0.076678 2 Cl pz 41 0.052642 2 Cl py Vector 6 Occ=2.000000D+00 E=-7.018549D+00 MO Center= 6.4D-01, 2.7D-03, 1.1D-02, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.198263 2 Cl pz 39 0.323164 2 Cl pz 35 0.284173 2 Cl py 38 0.076640 2 Cl py 42 0.052592 2 Cl pz 34 0.038747 2 Cl px Vector 7 Occ=2.000000D+00 E=-8.614303D-01 MO Center= -5.4D-01, -1.2D-02, -5.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.393726 1 N s 32 0.349903 2 Cl s 33 0.294207 2 Cl s 31 -0.232363 2 Cl s 10 0.218216 1 N s 2 -0.141952 1 N s 14 -0.141341 1 N s 30 -0.124750 2 Cl s 1 -0.090892 1 N s 43 -0.086998 2 Cl px Vector 8 Occ=2.000000D+00 E=-6.971415D-01 MO Center= -1.0D-01, -1.2D-02, -5.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.518514 2 Cl s 33 0.487173 2 Cl s 31 -0.335047 2 Cl s 6 -0.301532 1 N s 10 -0.239751 1 N s 30 -0.181324 2 Cl s 2 0.105842 1 N s 14 -0.092741 1 N s 29 0.089024 2 Cl s 63 -0.075431 3 H s Vector 9 Occ=2.000000D+00 E=-4.598924D-01 MO Center= -1.1D+00, -2.5D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.307065 1 N py 4 0.215088 1 N py 12 0.198468 1 N py 64 -0.183434 3 H s 74 0.183594 4 H s 63 -0.139769 3 H s 73 0.139832 4 H s 44 0.133836 2 Cl py 35 -0.084663 2 Cl py 9 -0.072507 1 N pz Vector 10 Occ=2.000000D+00 E=-4.211005D-01 MO Center= -1.4D-01, -2.9D-03, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.368694 2 Cl px 7 -0.254233 1 N px 34 -0.245489 2 Cl px 11 -0.205980 1 N px 33 0.198305 2 Cl s 40 0.181786 2 Cl px 3 -0.165979 1 N px 46 0.146149 2 Cl px 32 0.137174 2 Cl s 9 -0.112944 1 N pz Vector 11 Occ=2.000000D+00 E=-3.359121D-01 MO Center= -1.5D-01, 3.0D-02, 1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.392335 2 Cl pz 36 -0.242832 2 Cl pz 48 0.226271 2 Cl pz 9 0.201363 1 N pz 13 0.188121 1 N pz 42 0.178296 2 Cl pz 10 0.174585 1 N s 43 0.146263 2 Cl px 6 0.143156 1 N s 5 0.138217 1 N pz Vector 12 Occ=2.000000D+00 E=-2.827019D-01 MO Center= 4.9D-01, -6.1D-04, -2.7D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.545607 2 Cl py 47 0.361780 2 Cl py 35 -0.334702 2 Cl py 41 0.250861 2 Cl py 45 -0.128749 2 Cl pz 8 -0.100109 1 N py 64 0.086921 3 H s 74 -0.086987 4 H s 48 -0.085378 2 Cl pz 38 -0.082779 2 Cl py Vector 13 Occ=2.000000D+00 E=-2.350467D-01 MO Center= -3.3D-01, 3.3D-02, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.398124 2 Cl pz 48 0.288997 2 Cl pz 9 -0.274599 1 N pz 10 -0.268293 1 N s 13 -0.249266 1 N pz 36 -0.241607 2 Cl pz 5 -0.191041 1 N pz 42 0.184144 2 Cl pz 6 -0.155883 1 N s 17 -0.097673 1 N pz Vector 14 Occ=0.000000D+00 E=-8.376147D-02 MO Center= -1.4D-01, -1.4D-03, -6.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -0.496307 2 Cl s 46 0.474499 2 Cl px 14 0.460163 1 N s 43 0.416390 2 Cl px 10 0.371654 1 N s 11 0.340995 1 N px 15 0.331648 1 N px 33 -0.323604 2 Cl s 7 0.297443 1 N px 50 0.295299 2 Cl px Vector 15 Occ=0.000000D+00 E=-1.321599D-02 MO Center= -7.9D-01, -1.1D-01, -4.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.357710 1 N s 76 -0.784585 4 H s 66 -0.776520 3 H s 75 -0.473337 4 H s 65 -0.470589 3 H s 17 -0.372347 1 N pz 33 0.294865 2 Cl s 49 -0.280757 2 Cl s 10 0.232473 1 N s 50 -0.194219 2 Cl px Vector 16 Occ=0.000000D+00 E= 2.889917D-02 MO Center= -1.2D+00, -1.7D-01, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.070527 3 H s 76 -2.069962 4 H s 16 0.571688 1 N py 51 -0.247800 2 Cl py 75 -0.243413 4 H s 65 0.240287 3 H s 17 -0.135215 1 N pz 8 0.128794 1 N py 47 0.095829 2 Cl py 4 0.088091 1 N py Vector 17 Occ=0.000000D+00 E= 4.547754D-02 MO Center= 1.7D-01, 7.1D-02, 3.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 3.121907 2 Cl s 14 -2.453232 1 N s 15 -0.703541 1 N px 46 -0.636937 2 Cl px 66 -0.571031 3 H s 76 -0.563405 4 H s 65 0.534185 3 H s 75 0.535698 4 H s 17 0.450412 1 N pz 52 0.394826 2 Cl pz Vector 18 Occ=0.000000D+00 E= 5.961354D-02 MO Center= 3.7D-01, -4.9D-02, -2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.146503 2 Cl pz 48 -0.503958 2 Cl pz 50 -0.475942 2 Cl px 49 -0.443318 2 Cl s 46 0.352262 2 Cl px 51 0.269067 2 Cl py 76 0.241817 4 H s 66 0.240099 3 H s 11 0.196268 1 N px 13 -0.152632 1 N pz Vector 19 Occ=0.000000D+00 E= 7.991550D-02 MO Center= 4.5D-01, -1.0D-02, -4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.460772 1 N s 49 -2.938306 2 Cl s 50 2.505157 2 Cl px 65 -0.882627 3 H s 75 -0.884128 4 H s 76 0.673175 4 H s 66 0.666061 3 H s 17 -0.532748 1 N pz 46 -0.357198 2 Cl px 52 0.351953 2 Cl pz Vector 20 Occ=0.000000D+00 E= 8.669574D-02 MO Center= 4.7D-01, -8.3D-03, -2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.843416 2 Cl py 66 1.660139 3 H s 76 -1.657359 4 H s 47 -0.622590 2 Cl py 52 -0.433734 2 Cl pz 12 0.176490 1 N py 75 -0.175507 4 H s 65 0.168765 3 H s 48 0.146601 2 Cl pz 44 -0.114013 2 Cl py Vector 21 Occ=0.000000D+00 E= 1.104947D-01 MO Center= -6.2D-01, 2.6D-02, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.089565 1 N s 17 -2.005960 1 N pz 49 -1.415527 2 Cl s 52 1.235029 2 Cl pz 15 0.799317 1 N px 75 -0.721910 4 H s 65 -0.683140 3 H s 50 0.592505 2 Cl px 13 0.474274 1 N pz 16 -0.450138 1 N py Vector 22 Occ=0.000000D+00 E= 1.153250D-01 MO Center= -1.1D+00, 1.5D-01, 5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.674295 1 N py 65 2.482649 3 H s 75 -2.472297 4 H s 17 -0.614387 1 N pz 51 -0.486642 2 Cl py 12 0.349204 1 N py 66 0.328501 3 H s 76 -0.322574 4 H s 47 -0.224102 2 Cl py 74 -0.112988 4 H s Vector 23 Occ=0.000000D+00 E= 1.423555D-01 MO Center= -1.9D+00, -1.5D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.970438 1 N s 76 -1.685982 4 H s 66 -1.665249 3 H s 10 -1.335865 1 N s 49 1.326479 2 Cl s 15 -1.245875 1 N px 11 0.544007 1 N px 17 -0.351354 1 N pz 74 0.338969 4 H s 64 0.336790 3 H s Vector 24 Occ=0.000000D+00 E= 1.653534D-01 MO Center= -1.6D+00, -1.4D-01, -5.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.333902 3 H s 76 -3.308575 4 H s 16 2.099113 1 N py 12 -1.002931 1 N py 17 -0.477436 1 N pz 75 0.464581 4 H s 64 -0.457212 3 H s 74 0.457752 4 H s 65 -0.420045 3 H s 8 -0.266543 1 N py Vector 25 Occ=0.000000D+00 E= 1.768583D-01 MO Center= -8.9D-01, -9.6D-02, -4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 5.195681 2 Cl s 15 -2.891804 1 N px 65 -2.849052 3 H s 75 -2.841733 4 H s 50 -2.608446 2 Cl px 17 -2.081713 1 N pz 76 -1.383521 4 H s 66 -1.346339 3 H s 10 1.323491 1 N s 14 1.252186 1 N s Vector 26 Occ=0.000000D+00 E= 2.334794D-01 MO Center= -3.7D-01, 3.0D-02, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.955699 1 N s 49 -9.066756 2 Cl s 65 -4.156882 3 H s 75 -4.156898 4 H s 15 3.927867 1 N px 50 3.404672 2 Cl px 17 -1.927450 1 N pz 33 -1.223229 2 Cl s 46 1.032698 2 Cl px 13 -0.812496 1 N pz Vector 27 Occ=0.000000D+00 E= 3.323472D-01 MO Center= 1.1D-01, -2.0D-02, -8.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.321954 3 H s 75 -1.324214 4 H s 16 0.773148 1 N py 58 0.604366 2 Cl d -2 51 -0.441032 2 Cl py 64 -0.438699 3 H s 74 0.439074 4 H s 66 -0.336420 3 H s 76 0.336709 4 H s 47 0.284186 2 Cl py Vector 28 Occ=0.000000D+00 E= 3.624837D-01 MO Center= 3.6D-01, -3.5D-03, -1.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.696151 1 N s 61 0.625435 2 Cl d 1 48 -0.601960 2 Cl pz 65 -0.574673 3 H s 75 -0.574587 4 H s 52 0.570164 2 Cl pz 17 -0.492447 1 N pz 64 0.433274 3 H s 74 0.433250 4 H s 11 0.412242 1 N px Vector 29 Occ=0.000000D+00 E= 3.817820D-01 MO Center= 9.9D-01, 6.2D-03, 2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 2.650370 2 Cl px 50 -1.298859 2 Cl px 10 0.976812 1 N s 65 0.961004 3 H s 75 0.962775 4 H s 15 0.920571 1 N px 33 -0.748427 2 Cl s 43 -0.734446 2 Cl px 14 -0.653906 1 N s 49 -0.594088 2 Cl s Vector 30 Occ=0.000000D+00 E= 4.043495D-01 MO Center= 5.3D-01, -2.3D-02, -9.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.223732 1 N s 49 -1.522980 2 Cl s 65 -1.363814 3 H s 75 -1.358968 4 H s 17 -1.036571 1 N pz 46 0.586413 2 Cl px 60 -0.572692 2 Cl d 0 15 0.489520 1 N px 62 -0.405715 2 Cl d 2 52 0.361337 2 Cl pz Vector 31 Occ=0.000000D+00 E= 4.098282D-01 MO Center= 5.0D-01, -1.2D-02, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.001047 1 N py 47 0.816691 2 Cl py 51 -0.763449 2 Cl py 75 -0.754214 4 H s 65 0.749287 3 H s 59 -0.670284 2 Cl d -1 12 -0.597440 1 N py 64 -0.377270 3 H s 74 0.378420 4 H s 44 -0.331657 2 Cl py Vector 32 Occ=0.000000D+00 E= 4.296414D-01 MO Center= 5.9D-01, 1.5D-02, 6.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.147643 2 Cl pz 52 -1.300874 2 Cl pz 45 -0.988198 2 Cl pz 49 0.664123 2 Cl s 47 0.504865 2 Cl py 15 -0.339245 1 N px 51 -0.305800 2 Cl py 76 -0.256249 4 H s 66 -0.254364 3 H s 50 -0.238445 2 Cl px Vector 33 Occ=0.000000D+00 E= 4.407095D-01 MO Center= 5.5D-01, 2.4D-02, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 2.124300 2 Cl py 51 -1.350898 2 Cl py 44 -0.925794 2 Cl py 66 -0.866528 3 H s 76 0.866010 4 H s 65 -0.796647 3 H s 75 0.799287 4 H s 16 -0.724446 1 N py 48 -0.498938 2 Cl pz 52 0.317254 2 Cl pz Vector 34 Occ=0.000000D+00 E= 4.804356D-01 MO Center= -1.3D+00, -4.3D-02, -1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.001434 3 H s 75 -3.008828 4 H s 16 1.450306 1 N py 64 -1.096024 3 H s 74 1.096728 4 H s 66 -0.820152 3 H s 76 0.820488 4 H s 51 -0.642544 2 Cl py 47 0.529657 2 Cl py 17 -0.343263 1 N pz Vector 35 Occ=0.000000D+00 E= 5.183506D-01 MO Center= -7.1D-01, -8.5D-02, -3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.523039 1 N s 65 -3.152321 3 H s 75 -3.146443 4 H s 17 -1.482582 1 N pz 10 1.352052 1 N s 46 1.271559 2 Cl px 49 -0.659372 2 Cl s 64 0.607405 3 H s 74 0.603757 4 H s 50 -0.501899 2 Cl px Vector 36 Occ=0.000000D+00 E= 5.839005D-01 MO Center= -1.3D+00, -9.8D-02, -4.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.146656 1 N s 65 -2.264539 3 H s 75 -2.261387 4 H s 14 1.775255 1 N s 13 -1.312878 1 N pz 82 -0.739591 4 H pz 72 -0.580136 3 H pz 71 -0.492897 3 H py 74 -0.444651 4 H s 64 -0.441841 3 H s Vector 37 Occ=0.000000D+00 E= 6.045475D-01 MO Center= -8.4D-02, -4.2D-02, -1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.248606 1 N s 65 -2.872602 3 H s 75 -2.871754 4 H s 17 -1.639370 1 N pz 46 -0.938530 2 Cl px 11 -0.926984 1 N px 62 0.736495 2 Cl d 2 49 -0.588322 2 Cl s 50 0.569429 2 Cl px 33 -0.499684 2 Cl s Vector 38 Occ=0.000000D+00 E= 6.560566D-01 MO Center= -1.3D+00, 1.8D-02, 7.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.175529 1 N py 66 -1.789134 3 H s 76 1.790179 4 H s 16 -1.636250 1 N py 64 1.453291 3 H s 74 -1.455922 4 H s 65 0.808566 3 H s 75 -0.803232 4 H s 13 -0.750141 1 N pz 71 0.655742 3 H py Vector 39 Occ=0.000000D+00 E= 7.390215D-01 MO Center= -1.7D+00, -1.6D-02, -6.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -4.216478 2 Cl s 14 3.938807 1 N s 10 2.661686 1 N s 15 2.580508 1 N px 11 -2.392180 1 N px 13 -1.818607 1 N pz 50 1.606592 2 Cl px 64 -1.447462 3 H s 74 -1.444552 4 H s 65 -1.347917 3 H s Vector 40 Occ=0.000000D+00 E= 7.633876D-01 MO Center= -7.5D-01, -5.5D-02, -2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.658944 1 N py 74 -0.922574 4 H s 64 0.915523 3 H s 47 -0.707631 2 Cl py 16 -0.574733 1 N py 70 -0.541373 3 H px 80 0.542579 4 H px 58 0.535075 2 Cl d -2 71 0.532230 3 H py 82 -0.447619 4 H pz Vector 41 Occ=0.000000D+00 E= 8.049748D-01 MO Center= -7.2D-01, 4.1D-02, 1.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.781429 1 N pz 10 -2.170564 1 N s 64 1.816418 3 H s 74 1.814131 4 H s 49 1.026565 2 Cl s 17 -0.836725 1 N pz 32 0.707666 2 Cl s 12 0.658506 1 N py 48 -0.646048 2 Cl pz 33 -0.602275 2 Cl s Vector 42 Occ=0.000000D+00 E= 8.429885D-01 MO Center= -1.3D+00, 3.4D-02, 1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.524131 1 N s 11 1.695413 1 N px 49 -1.648544 2 Cl s 33 -1.549634 2 Cl s 10 -1.298865 1 N s 65 -1.258384 3 H s 75 -1.258677 4 H s 50 0.757515 2 Cl px 70 -0.721616 3 H px 80 -0.720810 4 H px Vector 43 Occ=0.000000D+00 E= 9.262916D-01 MO Center= -1.3D+00, -7.4D-02, -3.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.106905 1 N py 72 1.121477 3 H pz 64 1.110280 3 H s 74 -1.109690 4 H s 82 -0.944582 4 H pz 81 -0.618633 4 H py 13 -0.496184 1 N pz 16 -0.272466 1 N py 70 0.256626 3 H px 80 -0.256392 4 H px Vector 44 Occ=0.000000D+00 E= 9.788074D-01 MO Center= 1.6D-01, 2.1D-02, 9.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.503520 1 N s 33 -3.372500 2 Cl s 32 2.369556 2 Cl s 49 -1.912486 2 Cl s 65 -1.736232 3 H s 75 -1.736221 4 H s 46 1.426346 2 Cl px 15 1.316474 1 N px 13 -1.103607 1 N pz 17 -0.845207 1 N pz Vector 45 Occ=0.000000D+00 E= 1.181406D+00 MO Center= -8.4D-01, 9.4D-05, -4.9D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.306936 1 N s 14 -3.646862 1 N s 64 -1.992644 3 H s 74 -1.993171 4 H s 6 -1.844523 1 N s 49 1.752203 2 Cl s 33 -1.541425 2 Cl s 13 -1.529906 1 N pz 50 -1.136586 2 Cl px 46 0.985126 2 Cl px Vector 46 Occ=0.000000D+00 E= 1.233457D+00 MO Center= -1.4D+00, -7.3D-02, -3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.738086 3 H s 75 -1.744458 4 H s 71 0.987604 3 H py 81 0.802055 4 H py 16 0.683468 1 N py 23 0.659712 1 N d -2 82 -0.616371 4 H pz 8 0.610320 1 N py 80 -0.535460 4 H px 70 0.531100 3 H px Vector 47 Occ=0.000000D+00 E= 1.326135D+00 MO Center= -1.2D+00, -5.1D-02, -2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.165302 1 N s 14 2.749028 1 N s 65 -1.763691 3 H s 75 -1.757515 4 H s 13 -1.677630 1 N pz 11 1.423066 1 N px 33 -1.199598 2 Cl s 70 -1.083882 3 H px 80 -1.083424 4 H px 26 0.903102 1 N d 1 Vector 48 Occ=0.000000D+00 E= 1.347124D+00 MO Center= -1.0D+00, -2.1D-02, -8.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.136688 1 N d -2 75 0.791057 4 H s 65 -0.783694 3 H s 71 -0.671466 3 H py 82 0.602275 4 H pz 70 0.489072 3 H px 80 -0.486105 4 H px 24 -0.456505 1 N d -1 81 -0.454666 4 H py 8 -0.414969 1 N py Vector 49 Occ=0.000000D+00 E= 1.399160D+00 MO Center= -8.3D-01, -1.8D-02, -7.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.402812 1 N s 14 2.852955 1 N s 13 -2.717280 1 N pz 64 -2.714208 3 H s 74 -2.716233 4 H s 33 -2.671565 2 Cl s 65 -2.380742 3 H s 75 -2.377308 4 H s 71 -1.800914 3 H py 81 1.575304 4 H py Vector 50 Occ=0.000000D+00 E= 1.466227D+00 MO Center= -1.2D+00, -3.8D-02, -1.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.827414 1 N s 14 -1.315373 1 N s 64 -1.265275 3 H s 74 -1.265790 4 H s 82 -1.206958 4 H pz 25 -1.157137 1 N d 0 72 -1.091301 3 H pz 11 0.841018 1 N px 33 -0.719484 2 Cl s 49 0.684456 2 Cl s Vector 51 Occ=0.000000D+00 E= 1.696581D+00 MO Center= -1.0D+00, -1.2D-02, -5.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.413498 1 N s 64 -3.362872 3 H s 74 -3.374897 4 H s 11 -2.829483 1 N px 13 -2.668197 1 N pz 71 -1.605548 3 H py 14 1.572719 1 N s 49 -1.572277 2 Cl s 27 -1.559173 1 N d 2 33 1.468236 2 Cl s Vector 52 Occ=0.000000D+00 E= 1.730668D+00 MO Center= -1.1D+00, 6.7D-02, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.705256 3 H s 12 4.676370 1 N py 74 -4.695728 4 H s 24 -1.998995 1 N d -1 71 1.872761 3 H py 82 -1.553598 4 H pz 81 1.311777 4 H py 16 -1.290243 1 N py 13 -1.099256 1 N pz 8 1.045944 1 N py Vector 53 Occ=0.000000D+00 E= 2.181927D+00 MO Center= 6.5D-01, 1.1D-02, 4.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -2.076393 2 Cl pz 42 1.909592 2 Cl pz 48 1.197724 2 Cl pz 36 -0.747386 2 Cl pz 52 -0.543257 2 Cl pz 14 -0.506487 1 N s 49 0.496613 2 Cl s 44 -0.489283 2 Cl py 41 0.449985 2 Cl py 47 0.282219 2 Cl py Vector 54 Occ=0.000000D+00 E= 2.197911D+00 MO Center= 5.7D-01, -1.7D-02, -7.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 2.062340 2 Cl py 41 -1.857714 2 Cl py 47 -1.237005 2 Cl py 35 0.722298 2 Cl py 64 -0.588954 3 H s 74 0.589106 4 H s 51 0.575802 2 Cl py 12 -0.504588 1 N py 45 -0.485982 2 Cl pz 66 0.474272 3 H s Vector 55 Occ=0.000000D+00 E= 2.265353D+00 MO Center= 6.0D-01, -5.5D-03, -2.4D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.429745 1 N s 55 0.845884 2 Cl d 0 65 -0.723470 3 H s 75 -0.720414 4 H s 60 -0.561761 2 Cl d 0 57 0.490975 2 Cl d 2 54 0.486120 2 Cl d -1 49 -0.376422 2 Cl s 17 -0.327960 1 N pz 59 -0.315881 2 Cl d -1 Vector 56 Occ=0.000000D+00 E= 2.271698D+00 MO Center= 5.0D-01, 1.9D-02, 8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.912616 2 Cl d -1 65 0.699623 3 H s 75 -0.702812 4 H s 59 -0.598421 2 Cl d -1 44 -0.561897 2 Cl py 41 0.489086 2 Cl py 55 -0.392520 2 Cl d 0 47 0.370976 2 Cl py 12 0.312025 1 N py 63 0.267453 3 H s Vector 57 Occ=0.000000D+00 E= 2.331083D+00 MO Center= 5.7D-01, -2.0D-02, -8.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.972003 2 Cl px 40 -1.490520 2 Cl px 64 1.320106 3 H s 74 1.320603 4 H s 10 -1.086908 1 N s 49 1.076635 2 Cl s 11 1.056196 1 N px 46 -0.993866 2 Cl px 15 -0.737873 1 N px 13 0.566903 1 N pz Vector 58 Occ=0.000000D+00 E= 2.355356D+00 MO Center= 4.9D-01, 1.3D-03, 5.3D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.025955 2 Cl d -2 58 -0.846128 2 Cl d -2 64 -0.751034 3 H s 74 0.751222 4 H s 12 -0.717233 1 N py 65 0.394766 3 H s 75 -0.394264 4 H s 63 0.260387 3 H s 73 -0.260364 4 H s 56 0.242285 2 Cl d 1 Vector 59 Occ=0.000000D+00 E= 2.377491D+00 MO Center= 5.9D-01, 2.2D-02, 9.3D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.104434 1 N s 56 -1.033674 2 Cl d 1 61 0.873489 2 Cl d 1 13 -0.850904 1 N pz 49 -0.728188 2 Cl s 10 0.682301 1 N s 64 -0.516657 3 H s 74 -0.516268 4 H s 43 -0.481484 2 Cl px 11 -0.475023 1 N px Vector 60 Occ=0.000000D+00 E= 2.567957D+00 MO Center= -1.1D+00, -7.5D-02, -3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -2.207622 4 H s 64 2.194148 3 H s 63 -1.131207 3 H s 73 1.135300 4 H s 65 -1.037568 3 H s 75 1.041128 4 H s 12 0.637781 1 N py 8 0.604262 1 N py 71 0.587195 3 H py 16 -0.501532 1 N py Vector 61 Occ=0.000000D+00 E= 2.579385D+00 MO Center= -1.7D-01, -2.4D-02, -9.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.034796 3 H s 74 2.021697 4 H s 11 1.401974 1 N px 33 -1.240545 2 Cl s 43 1.198170 2 Cl px 13 0.946182 1 N pz 62 -0.932919 2 Cl d 2 40 -0.866623 2 Cl px 10 -0.844796 1 N s 57 0.713599 2 Cl d 2 Vector 62 Occ=0.000000D+00 E= 2.848065D+00 MO Center= -7.8D-01, -6.3D-02, -2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.097791 1 N s 64 -4.412578 3 H s 74 -4.411772 4 H s 13 -2.869776 1 N pz 33 -2.757335 2 Cl s 43 2.536907 2 Cl px 11 1.640463 1 N px 40 -1.294618 2 Cl px 71 -1.235463 3 H py 14 -1.164582 1 N s Vector 63 Occ=0.000000D+00 E= 3.543799D+00 MO Center= -1.2D+00, -4.8D-02, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.288552 1 N s 10 1.102493 1 N s 7 0.890673 1 N px 49 -0.877435 2 Cl s 3 -0.768259 1 N px 33 -0.681473 2 Cl s 15 0.614177 1 N px 43 0.602156 2 Cl px 67 0.534080 3 H px 77 0.534975 4 H px Vector 64 Occ=0.000000D+00 E= 3.559098D+00 MO Center= -1.3D+00, -6.4D-02, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.835970 3 H s 75 -0.837718 4 H s 68 -0.669438 3 H py 64 -0.588528 3 H s 74 0.586701 4 H s 79 0.555737 4 H pz 71 0.531213 3 H py 24 0.479718 1 N d -1 12 -0.469551 1 N py 78 -0.470898 4 H py Vector 65 Occ=0.000000D+00 E= 3.671209D+00 MO Center= -1.4D+00, -8.6D-02, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.612853 4 H px 67 -0.605348 3 H px 12 0.589563 1 N py 72 0.569448 3 H pz 69 -0.540828 3 H pz 82 -0.514712 4 H pz 78 0.506600 4 H py 64 0.487911 3 H s 70 0.480287 3 H px 80 -0.480405 4 H px Vector 66 Occ=0.000000D+00 E= 3.676363D+00 MO Center= -1.3D+00, -9.2D-02, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.258533 1 N s 74 -1.367705 4 H s 64 -1.357565 3 H s 13 -0.860816 1 N pz 69 -0.772356 3 H pz 79 -0.645064 4 H pz 81 0.502912 4 H py 27 -0.487014 1 N d 2 7 -0.461486 1 N px 71 -0.462596 3 H py Vector 67 Occ=0.000000D+00 E= 3.745467D+00 MO Center= -1.3D+00, -9.4D-02, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.039967 1 N py 64 0.737885 3 H s 74 -0.735808 4 H s 67 0.596417 3 H px 77 -0.596679 4 H px 69 -0.590814 3 H pz 78 0.535163 4 H py 72 0.515940 3 H pz 24 -0.422302 1 N d -1 79 0.392302 4 H pz Vector 68 Occ=0.000000D+00 E= 3.788633D+00 MO Center= -1.3D+00, -5.0D-02, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.768414 1 N s 64 -1.170900 3 H s 74 -1.173259 4 H s 65 -1.095889 3 H s 75 -1.094713 4 H s 9 -1.087889 1 N pz 71 -1.039870 3 H py 14 0.932801 1 N s 33 -0.878469 2 Cl s 5 0.828226 1 N pz Vector 69 Occ=0.000000D+00 E= 4.042941D+00 MO Center= -1.2D+00, -3.5D-02, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.329924 1 N s 7 -1.187214 1 N px 3 0.877076 1 N px 11 0.734896 1 N px 65 -0.636784 3 H s 75 -0.636597 4 H s 67 0.631536 3 H px 77 0.631164 4 H px 70 -0.504906 3 H px 80 -0.504677 4 H px Vector 70 Occ=0.000000D+00 E= 4.356761D+00 MO Center= -1.2D+00, -3.6D-03, -1.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.601904 1 N s 14 -2.495448 1 N s 64 -1.810308 3 H s 74 -1.810282 4 H s 9 -1.624315 1 N pz 7 -0.917426 1 N px 5 0.901366 1 N pz 49 0.808892 2 Cl s 27 -0.760311 1 N d 2 65 0.728590 3 H s Vector 71 Occ=0.000000D+00 E= 4.705478D+00 MO Center= -1.1D+00, 2.0D-02, 8.4D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.455183 3 H s 74 -2.454976 4 H s 8 2.242804 1 N py 12 1.623912 1 N py 24 -1.222898 1 N d -1 4 -1.113329 1 N py 71 0.961085 3 H py 23 -0.894018 1 N d -2 82 -0.800619 4 H pz 81 0.674242 4 H py Vector 72 Occ=0.000000D+00 E= 4.825670D+00 MO Center= -1.2D+00, 2.0D-02, 8.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.942839 1 N d 1 26 -0.616118 1 N d 1 22 -0.483670 1 N d 2 27 0.440053 1 N d 2 20 0.383895 1 N d 0 70 0.296109 3 H px 80 0.296218 4 H px 25 -0.272566 1 N d 0 18 -0.222343 1 N d -2 13 0.205371 1 N pz Vector 73 Occ=0.000000D+00 E= 4.881408D+00 MO Center= -1.2D+00, 2.7D-02, 1.2D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.615671 3 H s 74 -1.615550 4 H s 12 1.384067 1 N py 8 1.052147 1 N py 24 -1.056930 1 N d -1 18 -0.850375 1 N d -2 19 0.585716 1 N d -1 4 -0.485916 1 N py 71 0.461862 3 H py 25 0.457434 1 N d 0 Vector 74 Occ=0.000000D+00 E= 4.923912D+00 MO Center= -1.1D+00, 2.1D-02, 8.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.994580 1 N d 0 25 -0.818222 1 N d 0 11 0.636943 1 N px 13 0.575714 1 N pz 19 0.465931 1 N d -1 64 0.461091 3 H s 74 0.460776 4 H s 33 -0.395293 2 Cl s 26 0.379852 1 N d 1 81 -0.360990 4 H py Vector 75 Occ=0.000000D+00 E= 5.329989D+00 MO Center= -1.2D+00, -7.0D-03, -3.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.395827 1 N s 11 -1.063593 1 N px 22 0.974046 1 N d 2 14 0.965581 1 N s 64 -0.839610 3 H s 74 -0.839731 4 H s 13 -0.832718 1 N pz 27 -0.778990 1 N d 2 65 -0.694296 3 H s 75 -0.694348 4 H s Vector 76 Occ=0.000000D+00 E= 5.689266D+00 MO Center= -1.2D+00, -2.4D-02, -1.0D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.834300 1 N d -1 8 0.795239 1 N py 12 -0.746383 1 N py 68 0.617982 3 H py 79 -0.544405 4 H pz 65 -0.468459 3 H s 75 0.468213 4 H s 78 0.418606 4 H py 18 -0.412859 1 N d -2 20 0.361065 1 N d 0 Vector 77 Occ=0.000000D+00 E= 9.500218D+00 MO Center= 6.2D-01, 1.6D-03, 6.6D-03, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.155335 2 Cl s 30 -2.663396 2 Cl s 32 -1.932113 2 Cl s 14 -1.506726 1 N s 33 1.402248 2 Cl s 10 -0.658829 1 N s 65 0.534977 3 H s 75 0.534971 4 H s 29 0.480139 2 Cl s 46 -0.414904 2 Cl px Vector 78 Occ=0.000000D+00 E= 2.562107D+01 MO Center= 6.4D-01, 2.8D-03, 1.2D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.349833 2 Cl pz 36 3.317518 2 Cl pz 42 -2.357298 2 Cl pz 45 1.231913 2 Cl pz 38 0.790334 2 Cl py 35 0.782710 2 Cl py 48 -0.563330 2 Cl pz 41 -0.556163 2 Cl py 44 0.290648 2 Cl py 52 0.259033 2 Cl pz Vector 79 Occ=0.000000D+00 E= 2.569461D+01 MO Center= 6.4D-01, 3.3D-03, 1.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.356524 2 Cl py 35 3.326408 2 Cl py 41 -2.375131 2 Cl py 44 1.264961 2 Cl py 39 -0.791913 2 Cl pz 36 -0.784808 2 Cl pz 47 -0.611462 2 Cl py 42 0.560371 2 Cl pz 45 -0.298446 2 Cl pz 51 0.299643 2 Cl py Vector 80 Occ=0.000000D+00 E= 2.659877D+01 MO Center= 6.3D-01, 2.7D-03, 1.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.536133 2 Cl px 37 3.536484 2 Cl px 40 -2.712690 2 Cl px 43 1.884524 2 Cl px 10 1.577634 1 N s 33 -0.869209 2 Cl s 11 0.662997 1 N px 64 -0.510657 3 H s 74 -0.510655 4 H s 13 -0.445280 1 N pz Vector 81 Occ=0.000000D+00 E= 3.513532D+01 MO Center= -1.1D+00, 2.3D-02, 9.7D-02, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -2.279242 1 N s 1 2.147230 1 N s 6 0.453580 1 N s 14 0.324996 1 N s 10 -0.296221 1 N s 49 -0.258124 2 Cl s 11 -0.241904 1 N px 33 0.191076 2 Cl s 50 0.147229 2 Cl px 64 -0.139246 3 H s Vector 82 Occ=0.000000D+00 E= 2.147762D+02 MO Center= 6.3D-01, 2.6D-03, 1.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.917550 2 Cl s 28 -1.542062 2 Cl s 30 -1.450767 2 Cl s 31 0.984411 2 Cl s 32 -0.437901 2 Cl s 14 -0.339830 1 N s 33 0.318564 2 Cl s 10 -0.142293 1 N s 65 0.118369 3 H s 75 0.118369 4 H s center of mass -------------- x = 0.12556006 y = 0.00798771 z = 0.03385216 moments of inertia (a.u.) ------------------ 6.838746596288 0.133876964201 0.567879713431 0.133876964201 131.210774446723 0.600583167279 0.567879713431 0.600583167279 133.614392191389 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000 1 1 0 0 -0.615575 -0.307787 -0.307787 -0.000000 1 0 1 0 -0.182003 -0.091002 -0.091002 0.000000 1 0 0 1 -0.767620 -0.383810 -0.383810 0.000000 2 2 0 0 -12.840380 -41.983619 -41.983619 71.126857 2 1 1 0 0.526775 0.019681 0.019681 0.487413 2 1 0 1 2.223917 0.079238 0.079238 2.065441 2 0 2 0 -13.565290 -9.069536 -9.069536 4.573783 2 0 1 1 -0.431158 0.106792 0.106792 -0.644742 2 0 0 2 -15.294179 -8.643801 -8.643801 1.993423 Task times cpu: 11.6s wall: 11.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-181876.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 13 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.40832009404952885 Task times cpu: 2.0s wall: 2.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-181876.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 14 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.42371908127513125 Task times cpu: 1.9s wall: 2.0s NWChem Input Module ------------------- 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 24 53 current total bytes 0 0 maximum total bytes 80120 29316664 maximum total K-bytes 81 29317 maximum total M-bytes 1 30 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, 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: 15.5s wall: 15.9s # MYMACHINENAME: Eric Bylaska - arrow16.emsl.pnl.gov :MYMACHINENAME