argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2022-1-1-19-55-136119.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 136119 ######################## # # NWChemJobId: 61d121b3dc4497d61a14b288 # # NWChem Input Generation (tnt_submit5) - The current time is Sat Jan 1 19:53:18 2022 # - adding tag homolumoresubmitjob:67393:homolumoresubmitjob osmiles:Cl:osmiles to input deck. # # - pubchem_synonyms = ['hydrochloric acid', 'hydrogen chloride', '7647-01-0', 'Muriatic acid', 'chlorane', 'Chlorohydric acid', 'Acide chlorhydrique', 'Chlorwasserstoff', 'Spirits of salt', 'Hydrogen chloride (HCl)', 'Anhydrous hydrochloric acid', 'Chlo # # - queue_number = 136119 # - mformula = Cl1H1 # - name = /srv/arrows/Projects/Work/homolumo-67393.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = Cl # - csmiles = Cl # - InChI = InChI=1S/ClH/h1H # - InChIKey = VEXZGXHMUGYJMC-UHFFFAOYSA-N # - pubchem_cid = 313 # - pubchem_smiles = Cl # - pubchem_iupac = chlorane # - pubchem_synonym0 = hydrochloric acid # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - 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 # # # # # title "swnc: cb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:67393:homolumoresubmitjob osmiles:Cl:osmiles echo start dft-b3lyp-136119 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz Cl -0.071167 0.000000 0.000000 H 1.209848 0.000000 0.000000 end basis "ao basis" cartesian print Cl library 6-311++G(2d,2p) H library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.750000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-136119.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 9 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-136119.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 10 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 136119 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 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 = arrow14 program = /home/bylaska/bin/nwchem date = Sat Jan 1 19:55:05 2022 compiled = Wed_Sep_01_21:46:15_2021 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-2849-g9a2f8ae ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2022-1-1-19-55-136119.nw prefix = dft-b3lyp-136119. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-136119.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=b3lyp formula=Cl1H1 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 Cl 17.0000 -0.07116750 0.00000000 0.00000000 2 H 1.0000 1.20984750 0.00000000 0.00000000 Atomic Mass ----------- Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 7.0225666624 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 2 geometry Cl -0.07116750 0.00000000 0.00000000 H 1.20984750 0.00000000 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 Cl | 2.42077 | 1.28102 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- 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 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p 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 -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 17.000 1.750 2 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.13448707 0.00000000 0.00000000 1.750 2 2.28628026 0.00000000 0.00000000 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 112, 0 ) 0 2 ( 64, 0 ) 0 number of -cosmo- surface points = 176 molecular surface = 42.302 angstrom**2 molecular volume = 23.014 angstrom**3 G(cav/disp) = 1.072 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 18 Alpha electrons : 9 Beta electrons : 9 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: 47 number of shells: 21 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Cl 1.00 88 10.0 590 H 0.35 45 10.0 434 Grid pruning is: on Number of quadrature shells: 133 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: -459.97786591 Non-variational initial energy ------------------------------ Total energy = -460.047651 1-e energy = -649.120818 2-e energy = 182.050600 HOMO = -0.449334 LUMO = 0.029202 Time after variat. SCF: 0.6 Time prior to 1st pass: 0.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256118 Stack Space remaining (MW): 62.26 62258812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -460.8155263590 -4.68D+02 9.47D-03 6.69D-01 0.9 d= 0,ls=0.0,diis 2 -460.8276368320 -1.21D-02 6.60D-03 7.08D-02 1.1 d= 0,ls=0.0,diis 3 -460.8325490531 -4.91D-03 2.84D-03 3.74D-02 1.3 d= 0,ls=0.0,diis 4 -460.8376759075 -5.13D-03 1.98D-04 1.08D-04 1.6 d= 0,ls=0.0,diis 5 -460.8376875105 -1.16D-05 4.79D-05 1.50D-05 1.8 Resetting Diis d= 0,ls=0.0,diis 6 -460.8376890184 -1.51D-06 3.90D-06 4.78D-08 2.1 d= 0,ls=0.0,diis 7 -460.8376890250 -6.59D-09 1.13D-06 1.11D-09 2.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255382 Stack Space remaining (MW): 62.26 62258812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -460.8427406404 -5.05D-03 1.93D-03 3.07D-03 2.7 d= 0,ls=0.0,diis 2 -460.8436585252 -9.18D-04 6.34D-04 9.05D-04 3.1 d= 0,ls=0.0,diis 3 -460.8437717706 -1.13D-04 1.59D-04 1.20D-04 3.4 d= 0,ls=0.0,diis 4 -460.8437844858 -1.27D-05 3.76D-05 3.96D-06 3.8 d= 0,ls=0.0,diis 5 -460.8437848902 -4.04D-07 8.35D-06 3.74D-07 4.1 Total DFT energy = -460.843784890194 One electron energy = -650.010291848439 Coulomb energy = 210.633711530420 Exchange-Corr. energy = -28.596135939843 Nuclear repulsion energy = 7.022566662369 COSMO energy = 0.106364705299 Numeric. integr. density = 18.000004695904 Total iterative time = 3.5s COSMO solvation results ----------------------- gas phase energy = -460.837689024962 sol phase energy = -460.843784890194 (electrostatic) solvation energy = 0.006095865232 ( 3.83 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015657D+02 MO Center= -7.1D-02, -6.5D-19, -3.8D-18, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.653934 1 Cl s 1 0.411633 1 Cl s Vector 2 Occ=2.000000D+00 E=-9.481268D+00 MO Center= -7.0D-02, -3.4D-16, -4.4D-16, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.612587 1 Cl s 3 0.500694 1 Cl s 2 -0.327266 1 Cl s 1 -0.121767 1 Cl s Vector 3 Occ=2.000000D+00 E=-7.244850D+00 MO Center= -7.2D-02, -2.7D-16, -6.0D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.233367 1 Cl px 10 0.333486 1 Cl px 13 0.053145 1 Cl px Vector 4 Occ=2.000000D+00 E=-7.236261D+00 MO Center= -7.1D-02, -7.0D-17, 9.2D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.072253 1 Cl pz 8 -0.610568 1 Cl py 12 0.289849 1 Cl pz 11 -0.165047 1 Cl py 15 0.045404 1 Cl pz 14 -0.025854 1 Cl py Vector 5 Occ=2.000000D+00 E=-7.236261D+00 MO Center= -7.1D-02, 6.9D-16, 2.6D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.072253 1 Cl py 9 0.610568 1 Cl pz 11 0.289849 1 Cl py 12 0.165047 1 Cl pz 14 0.045404 1 Cl py 15 0.025854 1 Cl pz Vector 6 Occ=2.000000D+00 E=-8.537020D-01 MO Center= 1.5D-01, 8.6D-16, -1.3D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.686896 1 Cl s 4 -0.390438 1 Cl s 6 0.300552 1 Cl s 3 -0.214630 1 Cl s 2 0.105189 1 Cl s 38 0.091006 2 H s 39 0.090548 2 H s 32 0.072676 1 Cl dxx 16 0.061579 1 Cl px 7 -0.049734 1 Cl px Vector 7 Occ=2.000000D+00 E=-4.766297D-01 MO Center= 1.2D-01, 2.3D-16, -3.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.419130 1 Cl px 7 -0.296781 1 Cl px 39 0.263673 2 H s 13 0.224451 1 Cl px 5 -0.198366 1 Cl s 19 0.195865 1 Cl px 6 -0.191737 1 Cl s 38 0.161894 2 H s 4 0.113059 1 Cl s 10 -0.074289 1 Cl px Vector 8 Occ=2.000000D+00 E=-3.448617D-01 MO Center= -4.2D-02, -2.7D-16, 9.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.460994 1 Cl pz 17 0.326895 1 Cl py 21 0.298783 1 Cl pz 9 -0.284543 1 Cl pz 15 0.213683 1 Cl pz 20 0.211870 1 Cl py 8 -0.201772 1 Cl py 14 0.151525 1 Cl py 12 -0.069803 1 Cl pz 11 -0.049498 1 Cl py Vector 9 Occ=2.000000D+00 E=-3.448617D-01 MO Center= -4.2D-02, -1.4D-15, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.460994 1 Cl py 18 -0.326895 1 Cl pz 20 0.298783 1 Cl py 8 -0.284543 1 Cl py 14 0.213683 1 Cl py 21 -0.211870 1 Cl pz 9 0.201772 1 Cl pz 15 -0.151525 1 Cl pz 11 -0.069803 1 Cl py 12 0.049498 1 Cl pz Vector 10 Occ=0.000000D+00 E=-1.390392D-02 MO Center= 9.2D-01, 1.1D-15, 1.3D-15, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.498562 2 H s 22 -0.692746 1 Cl s 23 -0.552280 1 Cl px 6 -0.447991 1 Cl s 40 0.419230 2 H s 5 -0.213430 1 Cl s 16 -0.204693 1 Cl px 19 -0.160758 1 Cl px 39 0.159147 2 H s 4 0.127539 1 Cl s Vector 11 Occ=0.000000D+00 E= 5.165041D-02 MO Center= 1.9D-01, 4.5D-14, 1.4D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -1.823579 2 H s 22 1.755513 1 Cl s 19 0.994657 1 Cl px 39 -0.292493 2 H s 16 0.280635 1 Cl px 7 -0.155645 1 Cl px 38 -0.130437 2 H s 13 0.129667 1 Cl px 32 -0.112562 1 Cl dxx 6 0.109942 1 Cl s Vector 12 Occ=0.000000D+00 E= 6.018989D-02 MO Center= -6.8D-02, -7.3D-17, -3.8D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.415155 1 Cl s 41 0.987290 2 H s 23 0.973720 1 Cl px 40 -0.873388 2 H s 22 -0.843238 1 Cl s 32 -0.318501 1 Cl dxx 5 -0.199583 1 Cl s 35 -0.186621 1 Cl dyy 37 -0.186621 1 Cl dzz 39 -0.105763 2 H s Vector 13 Occ=0.000000D+00 E= 6.762868D-02 MO Center= -6.7D-02, -4.0D-14, 7.4D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.404921 1 Cl py 20 -0.627213 1 Cl py 25 -0.258190 1 Cl pz 17 -0.134749 1 Cl py 8 0.115408 1 Cl py 21 0.115266 1 Cl pz 14 -0.112375 1 Cl py 11 0.030220 1 Cl py Vector 14 Occ=0.000000D+00 E= 6.762868D-02 MO Center= -6.7D-02, -4.0D-15, -2.2D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.404921 1 Cl pz 21 -0.627213 1 Cl pz 24 0.258190 1 Cl py 18 -0.134749 1 Cl pz 9 0.115408 1 Cl pz 20 -0.115266 1 Cl py 15 -0.112375 1 Cl pz 12 0.030220 1 Cl pz Vector 15 Occ=0.000000D+00 E= 1.212723D-01 MO Center= 1.2D+00, -1.3D-15, 1.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 5.051662 1 Cl s 41 -4.285981 2 H s 6 -2.588072 1 Cl s 23 2.495383 1 Cl px 19 -0.610080 1 Cl px 35 0.419506 1 Cl dyy 37 0.419506 1 Cl dzz 5 0.394271 1 Cl s 32 0.364163 1 Cl dxx 39 0.228467 2 H s Vector 16 Occ=0.000000D+00 E= 3.431340D-01 MO Center= 7.6D-01, -2.1D-14, -2.3D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 3.444685 2 H s 22 -1.923892 1 Cl s 23 -1.461105 1 Cl px 39 -1.142685 2 H s 6 -0.422553 1 Cl s 32 -0.277732 1 Cl dxx 35 0.200936 1 Cl dyy 37 0.200936 1 Cl dzz 41 0.191254 2 H s 19 0.165425 1 Cl px Vector 17 Occ=0.000000D+00 E= 3.643530D-01 MO Center= 2.0D-01, -1.2D-15, 4.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.048875 1 Cl dxz 33 -0.411304 1 Cl dxy 47 0.393056 2 H pz 28 0.306509 1 Cl dxz 21 -0.218408 1 Cl pz 46 -0.154132 2 H py 27 -0.120194 1 Cl dxy 20 0.085646 1 Cl py 25 0.072761 1 Cl pz 18 -0.034941 1 Cl pz Vector 18 Occ=0.000000D+00 E= 3.643530D-01 MO Center= 2.0D-01, 1.9D-14, 7.5D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.048875 1 Cl dxy 34 0.411304 1 Cl dxz 46 0.393056 2 H py 27 0.306509 1 Cl dxy 20 -0.218408 1 Cl py 47 0.154132 2 H pz 28 0.120194 1 Cl dxz 21 -0.085646 1 Cl pz 24 0.072761 1 Cl py 17 -0.034941 1 Cl py Vector 19 Occ=0.000000D+00 E= 4.277530D-01 MO Center= -8.9D-01, -2.4D-15, -2.2D-14, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.516111 1 Cl px 6 -2.085025 1 Cl s 40 -1.449635 2 H s 23 -1.131678 1 Cl px 5 0.976601 1 Cl s 32 0.944010 1 Cl dxx 16 -0.713594 1 Cl px 22 0.610747 1 Cl s 35 0.590929 1 Cl dyy 37 0.590929 1 Cl dzz Vector 20 Occ=0.000000D+00 E= 4.416018D-01 MO Center= -7.1D-02, -8.3D-14, -7.2D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.212737 1 Cl pz 25 -1.295461 1 Cl pz 18 -1.056557 1 Cl pz 20 0.308555 1 Cl py 9 0.221191 1 Cl pz 24 -0.180645 1 Cl py 17 -0.147331 1 Cl py 15 -0.103677 1 Cl pz 34 0.043074 1 Cl dxz 12 0.041743 1 Cl pz Vector 21 Occ=0.000000D+00 E= 4.416018D-01 MO Center= -7.1D-02, -3.8D-14, -6.0D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.212737 1 Cl py 24 -1.295461 1 Cl py 17 -1.056557 1 Cl py 21 -0.308555 1 Cl pz 8 0.221191 1 Cl py 25 0.180645 1 Cl pz 18 0.147331 1 Cl pz 14 -0.103677 1 Cl py 33 0.043074 1 Cl dxy 11 0.041743 1 Cl py Vector 22 Occ=0.000000D+00 E= 4.435512D-01 MO Center= -7.1D-02, 5.2D-14, 8.2D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.764953 1 Cl dyy 37 -0.764953 1 Cl dzz 29 0.185941 1 Cl dyy 31 -0.185941 1 Cl dzz Vector 23 Occ=0.000000D+00 E= 4.437920D-01 MO Center= -7.1D-02, 9.6D-14, 6.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.529805 1 Cl dyz 30 0.372041 1 Cl dyz Vector 24 Occ=0.000000D+00 E= 5.301517D-01 MO Center= 8.9D-01, -2.2D-14, 2.1D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.167045 1 Cl s 5 -4.184439 1 Cl s 22 -3.778070 1 Cl s 41 2.705037 2 H s 32 -2.467603 1 Cl dxx 35 -2.322557 1 Cl dyy 37 -2.322557 1 Cl dzz 40 -1.759260 2 H s 19 1.568521 1 Cl px 23 -1.421947 1 Cl px Vector 25 Occ=0.000000D+00 E= 7.436295D-01 MO Center= 4.8D-01, -4.7D-16, 3.1D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.791375 1 Cl s 5 -1.562992 1 Cl s 22 -1.544937 1 Cl s 39 -1.527410 2 H s 35 -1.287099 1 Cl dyy 37 -1.287099 1 Cl dzz 19 1.168992 1 Cl px 40 1.109088 2 H s 23 -1.017206 1 Cl px 41 0.688490 2 H s Vector 26 Occ=0.000000D+00 E= 8.584572D-01 MO Center= 8.6D-01, 9.4D-16, 6.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.381822 1 Cl dxy 46 -1.253700 2 H py 20 0.527946 1 Cl py 27 0.277501 1 Cl dxy 24 -0.145719 1 Cl py 17 0.118361 1 Cl py 34 0.073929 1 Cl dxz 47 -0.067074 2 H pz 43 0.061296 2 H py 21 0.028246 1 Cl pz Vector 27 Occ=0.000000D+00 E= 8.584572D-01 MO Center= 8.6D-01, -4.3D-17, -6.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.381822 1 Cl dxz 47 -1.253700 2 H pz 21 0.527946 1 Cl pz 28 0.277501 1 Cl dxz 25 -0.145719 1 Cl pz 18 0.118361 1 Cl pz 33 -0.073929 1 Cl dxy 46 0.067074 2 H py 44 0.061296 2 H pz 20 -0.028246 1 Cl py Vector 28 Occ=0.000000D+00 E= 1.319757D+00 MO Center= 9.6D-01, -2.9D-16, 2.9D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.861604 1 Cl s 45 2.879060 2 H px 39 -2.753048 2 H s 16 2.090336 1 Cl px 40 -1.944755 2 H s 19 1.597773 1 Cl px 32 1.588188 1 Cl dxx 41 0.705481 2 H s 35 -0.689273 1 Cl dyy 37 -0.689273 1 Cl dzz Vector 29 Occ=0.000000D+00 E= 1.665944D+00 MO Center= -6.7D-02, 9.9D-15, -1.4D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.596905 1 Cl s 32 -4.643909 1 Cl dxx 35 -4.322914 1 Cl dyy 37 -4.322914 1 Cl dzz 22 -2.151672 1 Cl s 4 -1.527628 1 Cl s 41 1.194247 2 H s 5 -0.841540 1 Cl s 29 -0.791720 1 Cl dyy 31 -0.791720 1 Cl dzz Vector 30 Occ=0.000000D+00 E= 2.223230D+00 MO Center= -8.6D-02, -5.7D-15, -7.6D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -2.094342 1 Cl py 14 1.962502 1 Cl py 20 1.174942 1 Cl py 8 -0.774584 1 Cl py 24 -0.525538 1 Cl py 11 -0.255075 1 Cl py 27 -0.125955 1 Cl dxy 18 0.086296 1 Cl pz 15 -0.080864 1 Cl pz 46 0.080912 2 H py Vector 31 Occ=0.000000D+00 E= 2.223230D+00 MO Center= -8.6D-02, -3.0D-15, 5.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -2.094342 1 Cl pz 15 1.962502 1 Cl pz 21 1.174942 1 Cl pz 9 -0.774584 1 Cl pz 25 -0.525538 1 Cl pz 12 -0.255075 1 Cl pz 28 -0.125955 1 Cl dxz 17 -0.086296 1 Cl py 14 0.080864 1 Cl py 47 0.080912 2 H pz Vector 32 Occ=0.000000D+00 E= 2.324788D+00 MO Center= -7.1D-02, -6.5D-15, 1.6D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.956269 1 Cl dyy 31 -0.956269 1 Cl dzz 35 -0.603218 1 Cl dyy 37 0.603218 1 Cl dzz Vector 33 Occ=0.000000D+00 E= 2.324919D+00 MO Center= -7.1D-02, -1.5D-15, 8.2D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.912508 1 Cl dyz 36 -1.206564 1 Cl dyz Vector 34 Occ=0.000000D+00 E= 2.379660D+00 MO Center= -2.0D-01, -3.1D-16, 2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.666172 1 Cl s 16 -1.662226 1 Cl px 13 1.144156 1 Cl px 26 -0.920931 1 Cl dxx 19 0.887223 1 Cl px 35 -0.854140 1 Cl dyy 37 -0.854140 1 Cl dzz 45 -0.646996 2 H px 5 -0.639130 1 Cl s 39 0.593466 2 H s Vector 35 Occ=0.000000D+00 E= 2.396325D+00 MO Center= -6.6D-02, 8.6D-16, -1.4D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.860034 1 Cl dxy 33 -1.452487 1 Cl dxy 28 -0.478248 1 Cl dxz 34 0.373460 1 Cl dxz 46 0.295867 2 H py 17 -0.186607 1 Cl py 14 0.145292 1 Cl py 47 -0.076073 2 H pz 8 -0.052368 1 Cl py 18 0.047980 1 Cl pz Vector 36 Occ=0.000000D+00 E= 2.396325D+00 MO Center= -6.6D-02, 5.7D-15, 4.7D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.860034 1 Cl dxz 34 -1.452487 1 Cl dxz 27 0.478248 1 Cl dxy 33 -0.373460 1 Cl dxy 47 0.295867 2 H pz 18 -0.186607 1 Cl pz 15 0.145292 1 Cl pz 46 0.076073 2 H py 9 -0.052368 1 Cl pz 17 -0.047980 1 Cl py Vector 37 Occ=0.000000D+00 E= 2.472334D+00 MO Center= 1.1D+00, -2.1D-15, 5.8D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.625636 2 H s 6 -3.141206 1 Cl s 38 -1.670019 2 H s 40 -1.227449 2 H s 22 1.188909 1 Cl s 45 -0.991560 2 H px 19 -0.963211 1 Cl px 23 0.866771 1 Cl px 35 0.869940 1 Cl dyy 37 0.869940 1 Cl dzz Vector 38 Occ=0.000000D+00 E= 2.570323D+00 MO Center= 1.7D-01, -3.2D-15, 3.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.555987 1 Cl px 39 -2.864475 2 H s 32 2.215573 1 Cl dxx 13 -1.931527 1 Cl px 45 1.534081 2 H px 7 0.632255 1 Cl px 6 0.607659 1 Cl s 26 -0.610105 1 Cl dxx 29 0.352723 1 Cl dyy 31 0.352723 1 Cl dzz Vector 39 Occ=0.000000D+00 E= 3.684347D+00 MO Center= 1.2D+00, -7.5D-17, 4.2D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.223310 2 H pz 47 -0.800268 2 H pz 21 0.264847 1 Cl pz 34 0.234703 1 Cl dxz 43 -0.222540 2 H py 46 0.145582 2 H py 15 0.101067 1 Cl pz 28 -0.081587 1 Cl dxz 18 -0.080108 1 Cl pz 25 -0.070131 1 Cl pz Vector 40 Occ=0.000000D+00 E= 3.684347D+00 MO Center= 1.2D+00, -3.9D-17, -1.3D-17, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.223310 2 H py 46 -0.800268 2 H py 20 0.264847 1 Cl py 33 0.234703 1 Cl dxy 44 0.222540 2 H pz 47 -0.145582 2 H pz 14 0.101067 1 Cl py 27 -0.081587 1 Cl dxy 17 -0.080108 1 Cl py 24 -0.070131 1 Cl py Vector 41 Occ=0.000000D+00 E= 3.848892D+00 MO Center= 1.1D+00, -1.2D-16, 2.4D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.143671 1 Cl s 5 1.379095 1 Cl s 35 -1.317285 1 Cl dyy 37 -1.317285 1 Cl dzz 42 -1.203882 2 H px 32 -1.090736 1 Cl dxx 45 1.058077 2 H px 26 -1.044797 1 Cl dxx 40 -1.023484 2 H s 4 -0.907966 1 Cl s Vector 42 Occ=0.000000D+00 E= 4.494107D+00 MO Center= -9.3D-03, -1.1D-16, -1.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.068603 1 Cl s 5 7.286721 1 Cl s 32 -3.663745 1 Cl dxx 35 -3.591677 1 Cl dyy 37 -3.591677 1 Cl dzz 4 -3.553589 1 Cl s 29 -3.118819 1 Cl dyy 31 -3.118819 1 Cl dzz 26 -3.026712 1 Cl dxx 22 -1.189365 1 Cl s Vector 43 Occ=0.000000D+00 E= 1.427103D+01 MO Center= -7.0D-02, 3.4D-17, 4.2D-16, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.077738 1 Cl s 6 3.839973 1 Cl s 3 -3.141510 1 Cl s 26 -2.555395 1 Cl dxx 29 -2.555494 1 Cl dyy 31 -2.555494 1 Cl dzz 32 -1.731584 1 Cl dxx 35 -1.736678 1 Cl dyy 37 -1.736678 1 Cl dzz 4 1.410888 1 Cl s Vector 44 Occ=0.000000D+00 E= 2.574993D+01 MO Center= -7.0D-02, -1.2D-15, 6.6D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.323373 1 Cl py 8 3.289520 1 Cl py 14 -2.328761 1 Cl py 17 1.199870 1 Cl py 12 -0.875407 1 Cl pz 9 -0.866490 1 Cl pz 15 0.613417 1 Cl pz 20 -0.544578 1 Cl py 18 -0.316057 1 Cl pz 24 0.242248 1 Cl py Vector 45 Occ=0.000000D+00 E= 2.574993D+01 MO Center= -7.0D-02, 9.5D-16, 4.0D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.323373 1 Cl pz 9 3.289520 1 Cl pz 15 -2.328761 1 Cl pz 18 1.199870 1 Cl pz 11 0.875407 1 Cl py 8 0.866490 1 Cl py 14 -0.613417 1 Cl py 21 -0.544578 1 Cl pz 17 0.316057 1 Cl py 25 0.242248 1 Cl pz Vector 46 Occ=0.000000D+00 E= 2.663170D+01 MO Center= -6.1D-02, -6.3D-17, -7.2D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 3.512939 1 Cl px 10 3.519679 1 Cl px 13 -2.661743 1 Cl px 16 1.972143 1 Cl px 39 -0.848142 2 H s 32 0.752389 1 Cl dxx 45 0.611985 2 H px 19 -0.429324 1 Cl px 6 -0.352802 1 Cl s 23 0.261566 1 Cl px Vector 47 Occ=0.000000D+00 E= 2.210559D+02 MO Center= -7.1D-02, -6.4D-17, -4.2D-17, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978533 1 Cl s 3 -1.763821 1 Cl s 1 -1.555178 1 Cl s 5 1.139405 1 Cl s 6 0.864091 1 Cl s 4 0.794708 1 Cl s 26 -0.606541 1 Cl dxx 29 -0.606265 1 Cl dyy 31 -0.606265 1 Cl dzz 32 -0.386794 1 Cl dxx Final MO vectors ---------------- global array: alpha evecs[1:47,1:47], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.41163 -0.12177 0.00063 0.00000 -0.00000 0.03669 2 0.65393 -0.32727 0.00173 -0.00000 -0.00000 0.10519 3 0.01582 0.50069 -0.00274 0.00000 0.00000 -0.21463 4 -0.00328 0.61259 -0.00331 0.00000 -0.00000 -0.39044 5 -0.00329 0.02221 0.00048 -0.00000 0.00000 0.68690 6 -0.00250 0.01644 -0.00019 0.00000 -0.00000 0.30055 7 0.00014 0.00600 1.23337 0.00000 -0.00000 -0.04973 8 -0.00000 -0.00000 0.00000 -0.61057 1.07225 -0.00000 9 0.00000 -0.00000 0.00000 1.07225 0.61057 0.00000 10 0.00009 0.00149 0.33349 0.00000 -0.00000 -0.01281 11 -0.00000 -0.00000 0.00000 -0.16505 0.28985 -0.00000 12 0.00000 -0.00000 0.00000 0.28985 0.16505 0.00000 13 -0.00010 0.00091 0.05314 -0.00000 -0.00000 0.03588 14 0.00000 -0.00000 0.00000 -0.02585 0.04540 0.00000 15 -0.00000 0.00000 0.00000 0.04540 0.02585 -0.00000 16 0.00011 -0.00073 -0.00048 0.00000 -0.00000 0.06158 17 -0.00000 0.00000 0.00000 0.00038 -0.00067 0.00000 18 0.00000 -0.00000 -0.00000 -0.00067 -0.00038 -0.00000 19 -0.00008 0.00042 0.00011 0.00000 -0.00000 0.00653 20 0.00000 -0.00000 -0.00000 0.00005 -0.00008 0.00000 21 -0.00000 0.00000 -0.00000 -0.00008 -0.00005 -0.00000 22 0.00038 -0.00259 0.00013 -0.00000 0.00000 0.04060 23 0.00010 -0.00064 0.00006 -0.00000 0.00000 0.00793 24 -0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00000 25 0.00000 -0.00000 -0.00000 0.00008 0.00005 -0.00000 26 0.00179 0.00840 0.00061 0.00000 -0.00000 0.01380 27 0.00000 0.00000 0.00000 -0.00049 0.00087 0.00000 28 -0.00000 0.00000 0.00000 0.00087 0.00049 0.00000 29 0.00179 0.00741 -0.00041 0.00000 -0.00000 -0.00803 30 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 31 0.00179 0.00741 -0.00041 0.00000 -0.00000 -0.00803 32 0.00114 -0.00753 0.00045 0.00000 -0.00000 0.07268 33 0.00000 -0.00000 0.00000 0.00011 -0.00020 0.00000 34 0.00000 -0.00000 0.00000 -0.00020 -0.00011 0.00000 35 0.00112 -0.00706 0.00006 0.00000 0.00000 0.04532 36 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 37 0.00112 -0.00706 0.00006 0.00000 0.00000 0.04532 38 0.00000 0.00010 0.00018 0.00000 -0.00000 0.09101 39 -0.00006 0.00061 -0.00050 -0.00000 0.00000 0.09055 40 0.00008 -0.00048 -0.00006 -0.00000 0.00000 0.00569 41 -0.00021 0.00142 -0.00008 0.00000 -0.00000 -0.01516 42 -0.00003 0.00014 0.00011 -0.00000 0.00000 -0.01386 43 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 44 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 45 0.00006 -0.00045 0.00033 0.00000 -0.00000 -0.01074 46 0.00000 0.00000 -0.00000 -0.00003 0.00005 -0.00000 47 -0.00000 0.00000 0.00000 0.00005 0.00003 0.00000 7 8 9 10 11 12 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.01087 0.00000 -0.00000 -0.01086 -0.00013 0.00560 2 -0.03129 -0.00000 -0.00000 -0.03137 -0.00039 0.01633 3 0.06511 -0.00000 0.00000 0.06596 0.00062 -0.03511 4 0.11306 -0.00000 0.00000 0.12754 0.01344 -0.08988 5 -0.19837 0.00000 0.00000 -0.21343 -0.05059 -0.19958 6 -0.19174 0.00000 -0.00000 -0.44799 0.10994 1.41516 7 -0.29678 0.00000 0.00000 0.10617 -0.15565 0.02917 8 -0.00000 -0.20177 -0.28454 0.00000 0.00000 0.00000 9 -0.00000 -0.28454 0.20177 -0.00000 0.00000 -0.00000 10 -0.07429 -0.00000 0.00000 0.02548 -0.03847 0.00833 11 -0.00000 -0.04950 -0.06980 0.00000 0.00000 0.00000 12 -0.00000 -0.06980 0.04950 -0.00000 0.00000 -0.00000 13 0.22445 -0.00000 -0.00000 -0.08167 0.12967 -0.03433 14 0.00000 0.15152 0.21368 -0.00000 -0.00000 -0.00000 15 0.00000 0.21368 -0.15152 -0.00000 -0.00000 0.00000 16 0.41913 -0.00000 0.00000 -0.20469 0.28063 -0.00825 17 -0.00000 0.32689 0.46099 -0.00000 -0.00000 -0.00000 18 0.00000 0.46099 -0.32689 -0.00000 -0.00000 -0.00000 19 0.19586 -0.00000 0.00000 -0.16076 0.99466 -0.04239 20 -0.00000 0.21187 0.29878 -0.00000 -0.00000 -0.00000 21 0.00000 0.29878 -0.21187 -0.00000 -0.00000 0.00000 22 -0.07195 -0.00000 0.00000 -0.69275 1.75551 -0.84324 23 -0.03823 -0.00000 -0.00000 -0.55228 0.02046 0.97372 24 0.00000 -0.01281 -0.01806 0.00000 0.00000 0.00000 25 -0.00000 -0.01806 0.01281 0.00000 0.00000 -0.00000 26 0.02647 -0.00000 -0.00000 0.02725 -0.06139 -0.05930 27 0.00000 0.00544 0.00767 0.00000 -0.00000 -0.00000 28 0.00000 0.00767 -0.00544 -0.00000 0.00000 -0.00000 29 -0.01846 -0.00000 -0.00000 -0.00909 0.04285 -0.00302 30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 31 -0.01846 -0.00000 -0.00000 -0.00909 0.04285 -0.00302 32 0.01000 -0.00000 0.00000 0.08035 -0.11256 -0.31850 33 0.00000 0.01324 0.01868 0.00000 -0.00000 -0.00000 34 -0.00000 0.01868 -0.01324 -0.00000 0.00000 0.00000 35 -0.03710 -0.00000 0.00000 -0.01986 0.07880 -0.18662 36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 37 -0.03710 -0.00000 0.00000 -0.01986 0.07880 -0.18662 38 0.16189 0.00000 0.00000 0.07517 -0.13044 -0.07923 39 0.26367 -0.00000 -0.00000 0.15915 -0.29249 -0.10576 40 0.06397 0.00000 0.00000 0.41923 -1.82358 -0.87339 41 0.04032 0.00000 -0.00000 1.49856 0.02253 0.98729 42 -0.01505 0.00000 -0.00000 0.00583 -0.00654 0.00316 43 0.00000 0.00395 0.00558 -0.00000 -0.00000 0.00000 44 -0.00000 0.00558 -0.00395 -0.00000 0.00000 0.00000 45 -0.02987 0.00000 0.00000 0.04506 0.03778 0.02058 46 0.00000 0.01406 0.01983 0.00000 0.00000 -0.00000 47 0.00000 0.01983 -0.01406 0.00000 0.00000 -0.00000 13 14 15 16 17 18 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 -0.00000 -0.00894 0.00114 -0.00000 0.00000 2 0.00000 -0.00000 -0.02605 0.00334 -0.00000 0.00000 3 -0.00000 0.00000 0.05601 -0.00757 0.00000 -0.00000 4 -0.00000 0.00000 0.14286 -0.00463 0.00000 -0.00000 5 -0.00000 0.00000 0.39427 0.04879 -0.00000 -0.00000 6 0.00000 -0.00000 -2.58807 -0.42255 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= -0.06667342 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 5.740524254588 0.000000000000 0.000000000000 0.000000000000 5.740524254588 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 1 1 0 0 0.641677 0.320839 0.320839 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -7.562085 -6.548319 -6.548319 5.534553 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -10.602178 -5.301089 -5.301089 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -10.602178 -5.301089 -5.301089 0.000000 Task times cpu: 4.1s wall: 4.2s 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-b3lyp-136119.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 9 is plotted max element 0.27574768910335118 Task times cpu: 1.8s wall: 1.9s 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-b3lyp-136119.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 10 is plotted max element 0.31554361829971339 Task times cpu: 1.8s wall: 1.9s 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: 238 238 1052 745 196 0 0 763 number of processes/call 6.03e+15 1.21e+16 5.24e+13 0.00e+00 0.00e+00 bytes total: 6.73e+06 2.14e+06 2.54e+06 0.00e+00 0.00e+00 6.10e+03 bytes remote: 2.33e+06 4.32e+05 1.20e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 394272 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 24 53 current total bytes 0 0 maximum total bytes 80120 29287672 maximum total K-bytes 81 29288 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, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 7.8s wall: 8.1s # MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME