argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189498/nwchemarrows-2025-4-25-20-47-189498.nw NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189498 scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189498 ######################### START NWCHEM INPUT DECK - NWJOB 189498 ######################## # # NWChemJobId: 680b2cc781b5a2eea067ba6e # # NWChem Input Generation (tnt_submit5) - The current time is Thu Apr 24 23:33:35 2025 # - adding tag homolumoresubmitjob:80646:homolumoresubmitjob osmiles:CO:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 189498 # - mformula = C1H4O1 # - name = /srv/arrows/Projects/Work/homolumo-80646.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = CO # - csmiles = CO # - InChI = InChI=1S/CH4O/c1-2/h2H,1H3 # - InChIKey = OKKJLVBELUTLKV-UHFFFAOYSA-N # - pubchem_cid = 887 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - 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 # # # # # O ___________ H # # # # # # / # / # / # / # / # / # | # / # / # / # / # H ____________________ # |\__ # | \__ # | \_ # | \__ # | \__ # | \__ # | # | # | # | H # | # | # | # # # # # # H # # # # # title "swnc: cb theory=dft xc=m06-2x formula=C1H4O1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:80646:homolumoresubmitjob osmiles:CO:osmiles echo start dft-m06-2x-189498 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -0.664164 0.026226 -0.020000 O 0.750532 0.048472 -0.036983 H -1.062596 0.174298 0.985732 H -1.062610 -0.904580 -0.428669 H -1.000157 0.847748 -0.646637 H 1.079208 -0.666722 0.508590 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc m06-2x iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.576000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-m06-2x-189498.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-m06-2x-189498.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 189498 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- 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 = bsc120c-pg0-8 program = /opt/nwchem/bin/nwchem date = Tue May 6 22:03:19 2025 compiled = Sun_Oct_20_01:57:29_2024 source = /nwchem nwchem branch = 7.2.3 nwchem revision = v7.2.0-beta1-1251-g8b10b93970 ga revision = v5.8.2-185-g339b4f1e use scalapack = T input = /anfhome/eric.bylaska/Work/SNWC/arrows-189498/nwchemarrows-2025-4-25-20-47-189498.nw prefix = dft-m06-2x-189498. data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189498/dft-m06-2x-189498.db status = startup nproc = 119 time left = -1s Memory information ------------------ heap = 96847642 doubles = 738.9 Mbytes stack = 96847643 doubles = 738.9 Mbytes global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) total = 249036796 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189498 0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189498 NWChem Input Module ------------------- swnc: cb theory=dft xc=m06-2x formula=C1H4O1 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 C 6.0000 -0.66267050 0.02645511 -0.02017511 2 O 8.0000 0.75202550 0.04870111 -0.03715811 3 H 1.0000 -1.06110250 0.17452711 0.98555689 4 H 1.0000 -1.06111650 -0.90435089 -0.42884411 5 H 1.0000 -0.99866350 0.84797711 -0.64681211 6 H 1.0000 1.08070150 -0.66649289 0.50841489 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.4302309438 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 6 geometry C -0.66267050 0.02645511 -0.02017511 O 0.75202550 0.04870111 -0.03715811 H -1.06110250 0.17452711 0.98555689 H -1.06111650 -0.90435089 -0.42884411 H -0.99866350 0.84797711 -0.64681211 H 1.08070150 -0.66649289 0.50841489 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.67391 | 1.41497 3 H | 1 C | 2.06333 | 1.09187 4 H | 1 C | 2.06333 | 1.09187 5 H | 1 C | 2.05317 | 1.08649 6 H | 2 O | 1.80978 | 0.95770 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 H | 111.95 2 O | 1 C | 4 H | 111.95 2 O | 1 C | 5 H | 106.88 3 H | 1 C | 4 H | 109.10 3 H | 1 C | 5 H | 108.41 4 H | 1 C | 5 H | 108.41 1 C | 2 O | 6 H | 108.94 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== library name resolved from: environment library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-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 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=m06-2x formula=C1H4O1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d in cosmo_initialize ... solvent parameters solvname_short: unkn solvname_long: unknown dielec: 78.4000 --------------- -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 -1.25226567 0.04999291 -0.03812543 2.096 2 1.42112213 0.09203176 -0.07021865 1.576 3 -2.00519297 0.32980842 1.86243247 1.172 4 -2.00521943 -1.70897538 -0.81039786 1.172 5 -1.88720037 1.60244438 -1.22229766 1.172 6 2.04222971 -1.25948893 0.96076483 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 101, 0 ) 0 2 ( 58, 0 ) 0 3 ( 30, 0 ) 0 4 ( 30, 0 ) 0 5 ( 31, 0 ) 0 6 ( 58, 0 ) 0 number of -cosmo- surface points = 308 molecular surface = 63.838 angstrom**2 molecular volume = 38.224 angstrom**3 G(cav/disp) = 1.179 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 6.000 2.096 2 8.000 1.576 3 1.000 1.172 4 1.000 1.172 5 1.000 1.172 6 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 : 6 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: 98 number of shells: 46 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 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. --- ---------- --------- --------- --------- C 0.70 49 11.0 434 O 0.60 49 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 278 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: -114.44617625 Non-variational initial energy ------------------------------ Total energy = -115.340467 1-e energy = -234.931803 2-e energy = 79.161105 HOMO = -0.382364 LUMO = 0.022567 Time after variat. SCF: 2.4 Time prior to 1st pass: 2.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96843290 Stack Space remaining (MW): 96.85 96846956 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -115.6713499081 -1.56D+02 5.42D-03 5.21D-01 2.7 d= 0,ls=0.0,diis 2 -115.6817067460 -1.04D-02 2.55D-03 3.44D-01 2.9 d= 0,ls=0.0,diis 3 -115.7083956154 -2.67D-02 5.85D-04 3.02D-02 3.0 d= 0,ls=0.0,diis 4 -115.7107054873 -2.31D-03 1.07D-04 2.08D-04 3.2 d= 0,ls=0.0,diis 5 -115.7107268795 -2.14D-05 3.22D-05 2.67D-05 3.3 Resetting Diis d= 0,ls=0.0,diis 6 -115.7107297254 -2.85D-06 7.66D-06 1.88D-06 3.4 d= 0,ls=0.0,diis 7 -115.7107299535 -2.28D-07 1.76D-06 3.33D-08 3.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96842034 Stack Space remaining (MW): 96.85 96846956 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -115.7200145307 -9.28D-03 1.18D-03 6.02D-03 3.9 d= 0,ls=0.0,diis 2 -115.7214496737 -1.44D-03 3.04D-04 1.72D-03 4.1 d= 0,ls=0.0,diis 3 -115.7215913507 -1.42D-04 1.30D-04 6.72D-04 4.3 d= 0,ls=0.0,diis 4 -115.7216536618 -6.23D-05 4.31D-05 1.91D-05 4.5 d= 0,ls=0.0,diis 5 -115.7216564442 -2.78D-06 8.93D-06 1.70D-06 4.7 d= 0,ls=0.0,diis 6 -115.7216566443 -2.00D-07 2.66D-06 2.49D-07 4.9 Total DFT energy = -115.721656644273 One electron energy = -237.373340503232 Coulomb energy = 96.545781147955 Exchange-Corr. energy = -15.464502600217 Nuclear repulsion energy = 40.430230943757 COSMO energy = 0.140174367464 Numeric. integr. density = 18.000002052388 Total iterative time = 2.5s COSMO solvation results ----------------------- gas phase energy = -115.710729953465 sol phase energy = -115.721656644273 (electrostatic) solvation energy = 0.010926690808 ( 6.86 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.963412D+01 MO Center= 7.5D-01, 4.9D-02, -3.7D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553963 2 O s 31 0.464617 2 O s Vector 2 Occ=2.000000D+00 E=-1.057792D+01 MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566458 1 C s 2 0.453531 1 C s 10 0.056538 1 C s 6 0.029306 1 C s Vector 3 Occ=2.000000D+00 E=-1.150951D+00 MO Center= 5.8D-01, -5.5D-02, 4.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.511540 2 O s 39 0.319441 2 O s 31 -0.173224 2 O s 6 0.135503 1 C s 30 -0.111805 2 O s 89 0.089171 6 H s 7 0.066235 1 C px 2 -0.057449 1 C s 90 0.055484 6 H s 3 0.045221 1 C px Vector 4 Occ=2.000000D+00 E=-7.779946D-01 MO Center= -4.2D-01, 1.5D-02, -1.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.435803 1 C s 2 -0.149559 1 C s 10 0.148852 1 C s 35 -0.148067 2 O s 39 -0.144371 2 O s 36 -0.135895 2 O px 1 -0.097402 1 C s 32 -0.092025 2 O px 79 0.089650 5 H s 60 0.086025 3 H s Vector 5 Occ=2.000000D+00 E=-5.906954D-01 MO Center= 1.5D-01, -9.8D-02, 7.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.202687 2 O py 90 -0.177402 6 H s 39 0.155949 2 O s 38 -0.154652 2 O pz 36 -0.151248 2 O px 7 0.145535 1 C px 33 0.139303 2 O py 41 0.138607 2 O py 89 -0.131191 6 H s 35 0.109686 2 O s Vector 6 Occ=2.000000D+00 E=-5.192254D-01 MO Center= -3.3D-01, -8.1D-02, 6.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.207521 1 C pz 38 0.179886 2 O pz 8 0.158094 1 C py 42 0.157016 2 O pz 60 0.157660 3 H s 70 -0.157702 4 H s 5 0.141098 1 C pz 37 0.137079 2 O py 34 0.121103 2 O pz 13 0.119251 1 C pz Vector 7 Occ=2.000000D+00 E=-5.061724D-01 MO Center= -9.3D-03, 2.1D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.272671 2 O px 40 0.228426 2 O px 7 -0.189569 1 C px 32 0.181564 2 O px 80 0.174466 5 H s 8 0.135419 1 C py 79 0.128450 5 H s 3 -0.124258 1 C px 9 -0.102955 1 C pz 39 0.103289 2 O s Vector 8 Occ=2.000000D+00 E=-4.156599D-01 MO Center= -1.1D-01, 1.3D-01, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.196924 2 O s 80 -0.195805 5 H s 37 0.194643 2 O py 8 -0.170429 1 C py 41 0.161579 2 O py 38 -0.148429 2 O pz 90 -0.140205 6 H s 33 0.134252 2 O py 9 0.130059 1 C pz 79 -0.129396 5 H s Vector 9 Occ=2.000000D+00 E=-3.616294D-01 MO Center= 1.9D-01, -4.8D-02, 3.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.295886 2 O pz 42 0.294968 2 O pz 37 0.225771 2 O py 41 0.225039 2 O py 34 0.200963 2 O pz 33 0.153328 2 O py 60 -0.148572 3 H s 70 0.148661 4 H s 9 -0.122606 1 C pz 13 -0.108518 1 C pz Vector 10 Occ=0.000000D+00 E= 1.848764D-03 MO Center= -2.6D-01, -4.1D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.811512 1 C s 62 -1.323035 3 H s 72 -1.323255 4 H s 82 -1.127312 5 H s 92 -0.835525 6 H s 15 -0.253367 1 C px 44 0.197776 2 O px 61 -0.151518 3 H s 71 -0.150254 4 H s 6 0.148654 1 C s Vector 11 Occ=0.000000D+00 E= 2.384346D-02 MO Center= -2.1D-01, -6.1D-02, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.402459 1 C s 82 -1.991955 5 H s 92 1.555401 6 H s 43 -0.922754 2 O s 72 -0.707625 4 H s 62 -0.686820 3 H s 16 0.320585 1 C py 17 -0.247644 1 C pz 11 0.141185 1 C px 35 -0.139209 2 O s Vector 12 Occ=0.000000D+00 E= 3.733092D-02 MO Center= -1.4D+00, -7.5D-01, 5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -3.413315 4 H s 62 3.282705 3 H s 17 -0.727532 1 C pz 16 -0.597295 1 C py 71 0.456201 4 H s 61 -0.446460 3 H s 82 0.125295 5 H s 13 0.097449 1 C pz 12 0.080098 1 C py 9 -0.053331 1 C pz Vector 13 Occ=0.000000D+00 E= 3.767848D-02 MO Center= -1.2D+00, 6.9D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.341505 5 H s 62 -2.075858 3 H s 72 -1.854847 4 H s 14 1.267812 1 C s 43 -0.864625 2 O s 16 -0.649208 1 C py 10 0.562932 1 C s 15 0.543619 1 C px 81 -0.542212 5 H s 17 0.532773 1 C pz Vector 14 Occ=0.000000D+00 E= 7.502257D-02 MO Center= -1.3D-01, -4.3D-02, 3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -2.886768 6 H s 14 2.743495 1 C s 15 2.601843 1 C px 43 -2.345790 2 O s 82 -2.322596 5 H s 62 1.822011 3 H s 72 1.812390 4 H s 10 1.048644 1 C s 16 0.735823 1 C py 44 0.665096 2 O px Vector 15 Occ=0.000000D+00 E= 9.954472D-02 MO Center= -3.7D-01, -6.9D-01, 5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 5.336975 5 H s 16 -3.419179 1 C py 17 2.637967 1 C pz 62 -2.418016 3 H s 72 -2.357794 4 H s 92 -1.402333 6 H s 81 1.140727 5 H s 43 -1.075767 2 O s 91 0.969044 6 H s 14 0.855242 1 C s Vector 16 Occ=0.000000D+00 E= 1.010116D-01 MO Center= -7.9D-01, 4.5D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.289332 4 H s 62 5.256453 3 H s 17 -3.661252 1 C pz 16 -2.819106 1 C py 71 -1.037923 4 H s 61 1.029879 3 H s 46 0.421341 2 O pz 45 0.326236 2 O py 70 0.148534 4 H s 60 -0.147639 3 H s Vector 17 Occ=0.000000D+00 E= 1.345282D-01 MO Center= -1.7D+00, 9.1D-02, -6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.326561 1 C s 82 -4.096533 5 H s 62 -3.360520 3 H s 72 -3.352334 4 H s 43 -2.424646 2 O s 81 -1.458510 5 H s 15 -1.259029 1 C px 61 -1.246311 3 H s 71 -1.242706 4 H s 44 0.616288 2 O px Vector 18 Occ=0.000000D+00 E= 1.866101D-01 MO Center= 9.6D-01, 9.9D-02, -7.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.307096 1 C s 14 3.731397 1 C s 43 -3.203137 2 O s 44 2.175563 2 O px 6 -1.430546 1 C s 45 1.368156 2 O py 92 -1.316152 6 H s 91 1.282983 6 H s 61 -1.276279 3 H s 71 -1.277629 4 H s Vector 19 Occ=0.000000D+00 E= 2.000732D-01 MO Center= 4.6D-01, -3.4D-01, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.907509 1 C s 39 2.025552 2 O s 43 -1.782879 2 O s 92 1.158509 6 H s 81 0.940190 5 H s 91 -0.879197 6 H s 82 -0.870393 5 H s 12 -0.697164 1 C py 61 -0.698806 3 H s 71 -0.684797 4 H s Vector 20 Occ=0.000000D+00 E= 2.119580D-01 MO Center= -1.4D-01, -2.1D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -2.082512 4 H s 61 2.057110 3 H s 13 -1.501505 1 C pz 12 -1.184346 1 C py 46 1.131595 2 O pz 72 1.099235 4 H s 62 -1.025039 3 H s 45 0.881603 2 O py 17 -0.520141 1 C pz 70 -0.519777 4 H s Vector 21 Occ=0.000000D+00 E= 2.150751D-01 MO Center= -6.9D-01, 4.3D-01, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.768034 5 H s 14 3.628913 1 C s 62 -2.495429 3 H s 72 -2.468692 4 H s 81 -2.446279 5 H s 91 -2.352829 6 H s 10 2.011065 1 C s 16 -1.692137 1 C py 12 1.334301 1 C py 17 1.275483 1 C pz Vector 22 Occ=0.000000D+00 E= 2.324977D-01 MO Center= -3.8D-01, -2.3D-01, 1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 3.246692 3 H s 72 -3.236153 4 H s 17 -1.843673 1 C pz 71 1.439987 4 H s 61 -1.428916 3 H s 16 -1.405295 1 C py 46 1.183588 2 O pz 45 0.915355 2 O py 13 0.609228 1 C pz 12 0.461625 1 C py Vector 23 Occ=0.000000D+00 E= 2.364088D-01 MO Center= 3.9D-01, 1.6D-01, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -5.421276 6 H s 43 5.020803 2 O s 81 2.689705 5 H s 14 -2.671017 1 C s 10 -2.310345 1 C s 45 -2.113037 2 O py 46 1.614407 2 O pz 82 1.226575 5 H s 44 1.202197 2 O px 39 -1.020680 2 O s Vector 24 Occ=0.000000D+00 E= 2.589491D-01 MO Center= -2.2D-01, -2.0D-01, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.803786 1 C s 10 4.274952 1 C s 61 -3.601115 3 H s 71 -3.591505 4 H s 91 -3.282483 6 H s 45 -2.014019 2 O py 92 -1.771538 6 H s 82 -1.691141 5 H s 46 1.536886 2 O pz 81 -1.368000 5 H s Vector 25 Occ=0.000000D+00 E= 2.876245D-01 MO Center= -1.9D-01, 3.4D-02, -2.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.644231 2 O s 14 4.004197 1 C s 81 -2.509598 5 H s 15 -2.255152 1 C px 44 -2.149914 2 O px 91 -1.980020 6 H s 61 -1.961741 3 H s 71 -1.959930 4 H s 62 -1.931701 3 H s 72 -1.937795 4 H s Vector 26 Occ=0.000000D+00 E= 3.465692D-01 MO Center= 1.0D-01, 2.3D-01, -1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.859502 1 C s 43 -11.693562 2 O s 10 8.517186 1 C s 82 -2.859139 5 H s 91 2.468330 6 H s 44 2.411290 2 O px 11 2.353749 1 C px 81 -2.291840 5 H s 62 -1.707534 3 H s 72 -1.707560 4 H s Vector 27 Occ=0.000000D+00 E= 4.527852D-01 MO Center= -6.5D-01, -3.2D-01, 2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.942766 1 C s 81 -1.880541 5 H s 16 1.817722 1 C py 82 -1.565600 5 H s 17 -1.399981 1 C pz 80 1.393402 5 H s 14 -1.283991 1 C s 12 -1.036705 1 C py 92 0.889320 6 H s 39 -0.877016 2 O s Vector 28 Occ=0.000000D+00 E= 4.591988D-01 MO Center= -7.5D-01, 2.3D-01, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.677997 1 C pz 71 1.466889 4 H s 61 -1.459007 3 H s 72 1.424216 4 H s 62 -1.416731 3 H s 16 1.292635 1 C py 70 -1.223526 4 H s 60 1.216931 3 H s 13 -0.974016 1 C pz 12 -0.748852 1 C py Vector 29 Occ=0.000000D+00 E= 5.517863D-01 MO Center= 2.6D-01, -3.2D-01, 2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.373207 1 C s 14 5.019485 1 C s 91 -4.575882 6 H s 6 -2.814927 1 C s 61 -2.596324 3 H s 71 -2.596057 4 H s 44 1.978592 2 O px 11 1.622024 1 C px 27 -1.624530 1 C dyy 82 -1.618647 5 H s Vector 30 Occ=0.000000D+00 E= 5.680793D-01 MO Center= -8.8D-01, 2.6D-01, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 21.021072 1 C s 6 -6.491962 1 C s 43 -5.913648 2 O s 24 -3.614647 1 C dxx 29 -3.418900 1 C dzz 27 -3.360972 1 C dyy 81 -3.374351 5 H s 14 2.916042 1 C s 61 -2.869860 3 H s 71 -2.879579 4 H s Vector 31 Occ=0.000000D+00 E= 5.836279D-01 MO Center= -7.7D-01, -1.4D-01, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.556151 1 C s 10 5.845980 1 C s 43 -5.728047 2 O s 11 4.398420 1 C px 39 -3.249707 2 O s 44 2.037833 2 O px 6 -1.690399 1 C s 91 1.584929 6 H s 62 -1.389986 3 H s 72 -1.393360 4 H s Vector 32 Occ=0.000000D+00 E= 5.935220D-01 MO Center= -1.1D+00, -1.8D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.507394 1 C pz 62 2.498728 3 H s 72 -2.497712 4 H s 61 -2.336109 3 H s 71 2.324234 4 H s 12 1.915772 1 C py 17 -1.180386 1 C pz 16 -0.903336 1 C py 26 -0.862280 1 C dxz 60 -0.828911 3 H s Vector 33 Occ=0.000000D+00 E= 6.210830D-01 MO Center= -2.8D-01, -1.8D-01, 1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -2.899544 6 H s 82 2.799949 5 H s 12 2.502951 1 C py 13 -1.912652 1 C pz 61 1.646110 3 H s 71 1.641328 4 H s 81 -1.639197 5 H s 62 -1.415772 3 H s 80 -1.420864 5 H s 72 -1.413793 4 H s Vector 34 Occ=0.000000D+00 E= 6.403461D-01 MO Center= -5.3D-01, -2.4D-01, 1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.357677 1 C pz 12 1.784467 1 C py 71 1.653243 4 H s 61 -1.624291 3 H s 60 -0.996870 3 H s 70 0.985361 4 H s 62 0.835889 3 H s 72 -0.820937 4 H s 77 0.551470 4 H py 68 0.533833 3 H pz Vector 35 Occ=0.000000D+00 E= 6.451775D-01 MO Center= -4.2D-01, 1.2D-01, -9.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.030696 1 C s 81 -2.673937 5 H s 10 2.592666 1 C s 61 -1.510479 3 H s 71 -1.482476 4 H s 12 1.208443 1 C py 72 -0.965822 4 H s 62 -0.951335 3 H s 13 -0.890224 1 C pz 6 -0.797230 1 C s Vector 36 Occ=0.000000D+00 E= 7.023695D-01 MO Center= -4.0D-01, 1.3D-01, -1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.649719 1 C s 14 -3.844166 1 C s 43 -3.133656 2 O s 6 -3.005715 1 C s 11 2.131748 1 C px 39 -1.918259 2 O s 27 -1.764022 1 C dyy 29 -1.754349 1 C dzz 91 1.416563 6 H s 24 -1.314086 1 C dxx Vector 37 Occ=0.000000D+00 E= 7.495912D-01 MO Center= 7.3D-01, -4.4D-01, 3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.880247 6 H pz 97 0.671355 6 H py 60 -0.448134 3 H s 70 0.449051 4 H s 62 -0.386292 3 H s 72 0.384411 4 H s 27 -0.381115 1 C dyy 29 0.381411 1 C dzz 26 -0.323964 1 C dxz 17 0.313052 1 C pz Vector 38 Occ=0.000000D+00 E= 8.476681D-01 MO Center= 4.2D-01, -1.4D-01, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.042332 1 C s 43 -2.802544 2 O s 39 2.619801 2 O s 90 -2.229695 6 H s 41 -1.890722 2 O py 6 -1.851906 1 C s 91 1.500974 6 H s 45 1.457561 2 O py 42 1.442313 2 O pz 80 1.395913 5 H s Vector 39 Occ=0.000000D+00 E= 9.110224D-01 MO Center= -1.0D+00, -3.6D-03, 2.6D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.779576 3 H py 78 0.726666 4 H pz 88 -0.557749 5 H pz 87 -0.425242 5 H py 77 -0.300310 4 H py 60 -0.114210 3 H s 70 0.114526 4 H s 26 -0.107808 1 C dxz 68 -0.097524 3 H pz 29 0.095970 1 C dzz Vector 40 Occ=0.000000D+00 E= 9.957662D-01 MO Center= -4.4D-02, 2.4D-02, -1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.673828 2 O s 90 -2.911672 6 H s 41 -2.003398 2 O py 43 -1.770996 2 O s 42 1.528240 2 O pz 97 -1.132199 6 H py 80 0.914658 5 H s 98 0.863384 6 H pz 28 0.820312 1 C dyz 14 0.785984 1 C s Vector 41 Occ=0.000000D+00 E= 1.033955D+00 MO Center= 8.5D-01, 6.9D-02, -5.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.445840 1 C s 14 5.347001 1 C s 43 -4.596029 2 O s 40 3.213968 2 O px 11 2.639839 1 C px 81 -1.207244 5 H s 61 -1.199140 3 H s 71 -1.199555 4 H s 24 1.096185 1 C dxx 82 -1.029408 5 H s Vector 42 Occ=0.000000D+00 E= 1.063841D+00 MO Center= -6.6D-01, 1.6D-02, -1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.687989 1 C pz 12 1.287348 1 C py 60 -0.856452 3 H s 70 0.855987 4 H s 66 -0.649696 3 H px 76 0.650205 4 H px 88 -0.627068 5 H pz 87 -0.478096 5 H py 78 -0.448318 4 H pz 61 -0.436754 3 H s Vector 43 Occ=0.000000D+00 E= 1.093693D+00 MO Center= 2.0D-01, 1.9D-01, -1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.490055 2 O s 43 -6.073423 2 O s 14 4.070093 1 C s 35 -2.760817 2 O s 40 -2.020711 2 O px 91 1.581678 6 H s 53 -1.353682 2 O dxx 56 -1.353848 2 O dyy 58 -1.319444 2 O dzz 6 -1.284541 1 C s Vector 44 Occ=0.000000D+00 E= 1.120712D+00 MO Center= 4.7D-02, 1.7D-03, -1.2D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.899876 1 C dxz 25 1.450177 1 C dxy 42 -1.365867 2 O pz 60 1.208338 3 H s 70 -1.208564 4 H s 41 -1.041755 2 O py 61 -0.657080 3 H s 71 0.657604 4 H s 27 0.611781 1 C dyy 29 -0.611944 1 C dzz Vector 45 Occ=0.000000D+00 E= 1.158753D+00 MO Center= -8.6D-01, 1.3D-01, -9.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.101313 1 C px 39 -2.070677 2 O s 86 -1.328595 5 H px 27 1.247635 1 C dyy 29 1.250803 1 C dzz 40 1.178028 2 O px 6 1.172023 1 C s 12 1.046474 1 C py 80 -0.929031 5 H s 66 -0.911811 3 H px Vector 46 Occ=0.000000D+00 E= 1.162209D+00 MO Center= 1.2D-01, 5.5D-03, -4.5D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.519753 3 H s 70 -1.516491 4 H s 13 -1.314892 1 C pz 17 1.135443 1 C pz 62 -1.131496 3 H s 72 1.133091 4 H s 42 1.056297 2 O pz 29 -1.043987 1 C dzz 27 1.035940 1 C dyy 12 -1.007018 1 C py Vector 47 Occ=0.000000D+00 E= 1.195574D+00 MO Center= -3.7D-01, 1.1D-01, -8.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.543587 2 O s 80 -2.355239 5 H s 90 -2.268973 6 H s 28 -2.160671 1 C dyz 41 -2.085022 2 O py 12 1.869417 1 C py 42 1.589312 2 O pz 82 1.457377 5 H s 13 -1.425790 1 C pz 60 1.152859 3 H s Vector 48 Occ=0.000000D+00 E= 1.242031D+00 MO Center= -5.2D-01, -2.7D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.074240 1 C s 43 -2.551523 2 O s 14 2.263286 1 C s 12 2.086326 1 C py 40 1.760591 2 O px 11 1.724558 1 C px 13 -1.592534 1 C pz 81 -1.435863 5 H s 39 -1.411541 2 O s 24 1.258233 1 C dxx Vector 49 Occ=0.000000D+00 E= 1.310367D+00 MO Center= -3.3D-01, -9.7D-02, 7.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.662155 1 C s 14 4.408541 1 C s 11 3.816624 1 C px 43 -3.637154 2 O s 6 -2.521226 1 C s 39 -2.437543 2 O s 27 -2.069219 1 C dyy 29 -2.076167 1 C dzz 44 1.437527 2 O px 80 1.442577 5 H s Vector 50 Occ=0.000000D+00 E= 1.348865D+00 MO Center= -5.9D-01, 1.3D-01, -9.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.407830 1 C dxz 27 -1.312951 1 C dyy 29 1.314061 1 C dzz 88 1.242863 5 H pz 13 -1.198251 1 C pz 25 1.069998 1 C dxy 87 0.947698 5 H py 12 -0.915853 1 C py 67 0.785188 3 H py 78 0.762941 4 H pz Vector 51 Occ=0.000000D+00 E= 1.386838D+00 MO Center= -3.0D-01, -7.4D-02, 5.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.580544 1 C dyz 91 -2.560543 6 H s 10 2.080234 1 C s 25 -2.020289 1 C dxy 26 1.538667 1 C dxz 43 1.471061 2 O s 39 -1.387282 2 O s 90 1.205165 6 H s 41 1.162738 2 O py 86 1.149088 5 H px Vector 52 Occ=0.000000D+00 E= 1.457527D+00 MO Center= -3.0D-01, -1.8D-01, 1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.349684 1 C s 80 2.880284 5 H s 6 -2.746668 1 C s 39 2.566856 2 O s 12 -2.241045 1 C py 27 -2.235385 1 C dyy 29 -2.197906 1 C dzz 24 -1.752029 1 C dxx 13 1.698028 1 C pz 71 -1.693650 4 H s Vector 53 Occ=0.000000D+00 E= 1.477739D+00 MO Center= -8.8D-01, -2.0D-01, 1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.568949 3 H s 70 -3.567897 4 H s 13 -3.196698 1 C pz 12 -2.430014 1 C py 61 2.121608 3 H s 71 -2.117289 4 H s 68 -2.063652 3 H pz 26 1.976182 1 C dxz 77 -1.953857 4 H py 9 -1.787927 1 C pz Vector 54 Occ=0.000000D+00 E= 1.502967D+00 MO Center= -3.0D-01, 2.8D-01, -2.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.557363 1 C s 6 -3.791858 1 C s 29 -3.339487 1 C dzz 28 -2.919690 1 C dyz 24 -2.905109 1 C dxx 39 2.642452 2 O s 80 -2.622093 5 H s 27 -2.541468 1 C dyy 60 2.388200 3 H s 70 2.392647 4 H s Vector 55 Occ=0.000000D+00 E= 1.542601D+00 MO Center= -2.3D-01, -1.4D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.986021 1 C s 6 -8.657475 1 C s 27 -6.390382 1 C dyy 29 -6.154761 1 C dzz 24 -5.557461 1 C dxx 43 -4.068893 2 O s 80 3.395433 5 H s 60 2.573302 3 H s 70 2.572730 4 H s 91 1.745317 6 H s Vector 56 Occ=0.000000D+00 E= 1.579228D+00 MO Center= -9.2D-01, -8.0D-02, 6.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.157511 1 C s 6 3.496136 1 C s 60 -2.708279 3 H s 70 -2.705372 4 H s 11 -2.292917 1 C px 61 -2.012881 3 H s 71 -2.010984 4 H s 14 1.944349 1 C s 80 -1.899990 5 H s 81 -1.898135 5 H s Vector 57 Occ=0.000000D+00 E= 1.883452D+00 MO Center= 6.5D-01, -4.8D-02, 3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.981084 2 O dyy 58 -0.981694 2 O dzz 60 -0.963995 3 H s 70 0.963892 4 H s 27 -0.729723 1 C dyy 29 0.730478 1 C dzz 98 0.633443 6 H pz 13 0.613398 1 C pz 57 0.538135 2 O dyz 42 -0.516646 2 O pz Vector 58 Occ=0.000000D+00 E= 2.006590D+00 MO Center= 3.9D-01, -3.2D-02, 2.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.099466 1 C dxy 39 1.852458 2 O s 26 -1.604129 1 C dxz 90 -1.460773 6 H s 41 -1.444978 2 O py 54 1.411534 2 O dxy 10 1.360620 1 C s 57 -1.245789 2 O dyz 42 1.102935 2 O pz 55 -1.078585 2 O dxz Vector 59 Occ=0.000000D+00 E= 2.038248D+00 MO Center= 2.6D-01, 6.2D-02, -4.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.455198 1 C dxz 25 1.874946 1 C dxy 55 1.728641 2 O dxz 54 1.320034 2 O dxy 42 -0.882239 2 O pz 41 -0.674615 2 O py 60 0.547153 3 H s 70 -0.547262 4 H s 66 -0.525126 3 H px 76 0.525245 4 H px Vector 60 Occ=0.000000D+00 E= 2.212236D+00 MO Center= 4.3D-01, -7.5D-02, 5.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.527759 2 O s 40 -2.718495 2 O px 11 -1.753066 1 C px 10 -1.617242 1 C s 6 -1.589532 1 C s 90 1.562445 6 H s 24 -1.550595 1 C dxx 14 -1.379940 1 C s 58 -1.294078 2 O dzz 56 -1.248539 2 O dyy Vector 61 Occ=0.000000D+00 E= 2.291224D+00 MO Center= 6.3D-01, -4.5D-02, 3.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.725041 2 O s 90 -7.302098 6 H s 41 -3.037647 2 O py 42 2.317254 2 O pz 97 -2.227816 6 H py 57 -2.160786 2 O dyz 6 -1.714205 1 C s 98 1.699524 6 H pz 43 -1.533418 2 O s 10 1.413770 1 C s Vector 62 Occ=0.000000D+00 E= 2.564742D+00 MO Center= -8.9D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.585548 3 H s 70 -2.587830 4 H s 13 -1.206369 1 C pz 59 -1.100225 3 H s 69 1.100910 4 H s 12 -0.921341 1 C py 68 -0.875231 3 H pz 77 -0.836677 4 H py 9 -0.705081 1 C pz 17 0.617070 1 C pz Vector 63 Occ=0.000000D+00 E= 2.592545D+00 MO Center= 1.0D-01, 4.3D-02, -3.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.418346 5 H s 39 1.592524 2 O s 40 1.366252 2 O px 14 1.280949 1 C s 10 1.235498 1 C s 90 -1.150334 6 H s 53 -1.144592 2 O dxx 41 -1.048336 2 O py 57 -1.039125 2 O dyz 12 -0.945397 1 C py Vector 64 Occ=0.000000D+00 E= 2.762132D+00 MO Center= -1.6D-01, 2.1D-01, -1.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.582284 5 H s 90 -2.329757 6 H s 10 -1.765010 1 C s 43 1.538368 2 O s 6 -1.513663 1 C s 14 -1.481964 1 C s 79 -1.195601 5 H s 12 -1.154333 1 C py 24 -1.130962 1 C dxx 53 1.091044 2 O dxx Vector 65 Occ=0.000000D+00 E= 2.973133D+00 MO Center= -8.0D-01, -2.2D-01, 1.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -4.736058 3 H s 70 -4.735871 4 H s 6 4.516966 1 C s 14 -3.861668 1 C s 39 -3.273274 2 O s 80 -2.955996 5 H s 24 2.485207 1 C dxx 29 2.418235 1 C dzz 27 2.392837 1 C dyy 43 1.703444 2 O s Vector 66 Occ=0.000000D+00 E= 3.121863D+00 MO Center= 1.9D-01, 1.3D-01, -9.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.009133 2 O s 43 -3.780462 2 O s 80 2.858685 5 H s 14 2.430311 1 C s 56 -1.912878 2 O dyy 58 -1.802576 2 O dzz 6 -1.616816 1 C s 10 1.596858 1 C s 53 -1.472481 2 O dxx 91 1.401695 6 H s Vector 67 Occ=0.000000D+00 E= 3.186793D+00 MO Center= -7.8D-01, -1.1D-01, 8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.050560 3 H s 70 -2.050024 4 H s 13 -1.153705 1 C pz 26 0.922498 1 C dxz 12 -0.880004 1 C py 9 -0.723164 1 C pz 27 0.724702 1 C dyy 29 -0.724990 1 C dzz 20 -0.701872 1 C dxz 25 0.703724 1 C dxy Vector 68 Occ=0.000000D+00 E= 3.236659D+00 MO Center= -4.6D-01, 8.8D-02, -6.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.399649 2 O s 10 1.593626 1 C s 43 -1.527443 2 O s 28 -1.345869 1 C dyz 14 1.113916 1 C s 90 -1.111198 6 H s 60 1.045549 3 H s 70 1.045326 4 H s 80 -0.988907 5 H s 6 -0.970616 1 C s Vector 69 Occ=0.000000D+00 E= 3.309695D+00 MO Center= -6.9D-01, -2.7D-03, 2.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.317025 1 C dxz 20 -1.078497 1 C dxz 25 1.004180 1 C dxy 19 -0.822185 1 C dxy 27 -0.667680 1 C dyy 29 0.667655 1 C dzz 21 0.512547 1 C dyy 23 -0.512502 1 C dzz 28 -0.365677 1 C dyz 42 -0.346063 2 O pz Vector 70 Occ=0.000000D+00 E= 3.387966D+00 MO Center= -6.0D-01, 4.0D-02, -3.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.757749 2 O s 28 -1.646630 1 C dyz 90 -1.301408 6 H s 25 1.225709 1 C dxy 22 1.081815 1 C dyz 19 -0.990541 1 C dxy 80 -0.956448 5 H s 26 -0.934379 1 C dxz 41 -0.860145 2 O py 20 0.755175 1 C dxz Vector 71 Occ=0.000000D+00 E= 3.450032D+00 MO Center= -5.6D-01, 7.3D-03, -5.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.959387 2 O s 10 -3.188702 1 C s 11 -2.439374 1 C px 6 2.305809 1 C s 7 -2.081445 1 C px 29 1.914156 1 C dzz 60 -1.897277 3 H s 70 -1.897316 4 H s 27 1.840096 1 C dyy 80 -1.740732 5 H s Vector 72 Occ=0.000000D+00 E= 3.611266D+00 MO Center= -5.3D-01, -2.0D-02, 1.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.940327 5 H s 8 -2.533862 1 C py 28 2.038354 1 C dyz 60 -1.944320 3 H s 9 1.934247 1 C pz 70 -1.942451 4 H s 12 -1.570171 1 C py 13 1.198599 1 C pz 25 1.150832 1 C dxy 87 -1.070848 5 H py Vector 73 Occ=0.000000D+00 E= 3.617328D+00 MO Center= -7.0D-01, -3.4D-02, 2.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.189028 3 H s 70 -3.190493 4 H s 9 -2.782118 1 C pz 8 -2.123312 1 C py 13 -1.976779 1 C pz 12 -1.508698 1 C py 68 -1.454388 3 H pz 77 -1.399753 4 H py 26 1.262091 1 C dxz 5 1.107694 1 C pz Vector 74 Occ=0.000000D+00 E= 3.671172D+00 MO Center= -3.6D-01, 4.6D-02, -3.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.483318 1 C px 39 -2.353450 2 O s 80 1.913684 5 H s 40 1.735734 2 O px 11 1.183954 1 C px 53 -0.950967 2 O dxx 3 -0.940724 1 C px 14 -0.917780 1 C s 90 0.903491 6 H s 87 -0.892736 5 H py Vector 75 Occ=0.000000D+00 E= 3.806609D+00 MO Center= -1.8D-01, -1.1D-01, 8.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.634085 6 H pz 85 0.541004 5 H pz 94 0.483629 6 H py 64 -0.469806 3 H py 60 -0.444439 3 H s 70 0.444017 4 H s 75 -0.427368 4 H pz 84 0.412718 5 H py 67 0.396228 3 H py 78 0.380695 4 H pz Vector 76 Occ=0.000000D+00 E= 3.828257D+00 MO Center= 9.3D-03, -3.9D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.707815 6 H pz 64 0.569457 3 H py 75 0.540121 4 H pz 94 0.539714 6 H py 60 -0.485269 3 H s 70 0.484831 4 H s 98 -0.419914 6 H pz 27 -0.374581 1 C dyy 29 0.374580 1 C dzz 67 -0.356843 3 H py Vector 77 Occ=0.000000D+00 E= 3.929374D+00 MO Center= -3.5D-01, 7.7D-02, -5.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.045877 1 C py 86 -0.829320 5 H px 13 -0.797547 1 C pz 25 0.800672 1 C dxy 83 0.753352 5 H px 43 -0.742276 2 O s 28 -0.729837 1 C dyz 80 -0.673421 5 H s 26 -0.609497 1 C dxz 93 0.595951 6 H px Vector 78 Occ=0.000000D+00 E= 3.951999D+00 MO Center= -9.2D-01, -3.0D-01, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.748483 3 H px 73 -0.748063 4 H px 26 0.697982 1 C dxz 9 -0.619759 1 C pz 60 0.541635 3 H s 70 -0.542525 4 H s 25 0.530942 1 C dxy 68 -0.490819 3 H pz 20 -0.479523 1 C dxz 66 -0.477683 3 H px Vector 79 Occ=0.000000D+00 E= 4.085506D+00 MO Center= 9.0D-02, -1.8D-01, 1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.491881 5 H s 28 1.183411 1 C dyz 39 -1.140731 2 O s 8 -1.044665 1 C py 93 -0.913107 6 H px 9 0.797169 1 C pz 10 0.800277 1 C s 90 0.714896 6 H s 83 0.582731 5 H px 12 -0.566072 1 C py Vector 80 Occ=0.000000D+00 E= 4.106538D+00 MO Center= -9.3D-01, 3.4D-01, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.746809 5 H pz 88 -0.722168 5 H pz 13 0.589173 1 C pz 84 0.569942 5 H py 87 -0.551057 5 H py 27 0.540813 1 C dyy 29 -0.540372 1 C dzz 20 0.480587 1 C dxz 78 -0.474016 4 H pz 9 -0.468639 1 C pz Vector 81 Occ=0.000000D+00 E= 4.109295D+00 MO Center= -7.8D-01, -3.0D-01, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.925098 1 C py 64 0.718881 3 H py 75 -0.716430 4 H pz 13 -0.699133 1 C pz 67 -0.692673 3 H py 78 0.669385 4 H pz 11 0.623205 1 C px 19 0.538280 1 C dxy 10 0.467215 1 C s 25 -0.453164 1 C dxy Vector 82 Occ=0.000000D+00 E= 4.142511D+00 MO Center= -8.1D-01, -1.8D-01, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.407088 1 C px 10 1.396721 1 C s 14 0.858102 1 C s 28 -0.803972 1 C dyz 63 0.685262 3 H px 73 0.684863 4 H px 7 -0.646372 1 C px 66 -0.639879 3 H px 76 -0.639371 4 H px 86 -0.628652 5 H px Vector 83 Occ=0.000000D+00 E= 4.261747D+00 MO Center= 6.4D-01, -2.8D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.556094 6 H s 39 -1.264820 2 O s 57 -0.893054 2 O dyz 94 -0.881650 6 H py 6 0.805678 1 C s 90 -0.782664 6 H s 60 -0.768219 3 H s 70 -0.768230 4 H s 95 0.672443 6 H pz 28 0.645914 1 C dyz Vector 84 Occ=0.000000D+00 E= 4.375929D+00 MO Center= -6.8D-01, 4.2D-02, -3.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.757815 1 C s 6 1.116849 1 C s 39 -1.096998 2 O s 40 1.075217 2 O px 81 -0.994814 5 H s 29 0.976751 1 C dzz 27 0.942602 1 C dyy 61 -0.789055 3 H s 71 -0.789104 4 H s 24 0.757478 1 C dxx Vector 85 Occ=0.000000D+00 E= 4.988264D+00 MO Center= -8.9D-01, -2.1D-01, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.195013 1 C pz 8 0.912604 1 C py 60 -0.897788 3 H s 70 0.898470 4 H s 65 0.834975 3 H pz 20 -0.786072 1 C dxz 74 0.772856 4 H py 19 -0.600176 1 C dxy 21 -0.590188 1 C dyy 23 0.590203 1 C dzz Vector 86 Occ=0.000000D+00 E= 5.027474D+00 MO Center= -8.3D-01, 2.7D-01, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.292647 1 C py 80 -1.244633 5 H s 22 -1.217119 1 C dyz 9 -0.986942 1 C pz 84 0.785499 5 H py 19 -0.709740 1 C dxy 60 0.604076 3 H s 70 0.603191 4 H s 85 -0.599147 5 H pz 20 0.541990 1 C dxz Vector 87 Occ=0.000000D+00 E= 5.151766D+00 MO Center= 7.6D-01, 4.5D-02, -3.4D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.236707 2 O pz 34 -1.011911 2 O pz 37 0.943370 2 O py 42 -0.830066 2 O pz 33 -0.771901 2 O py 41 -0.633187 2 O py 62 0.388434 3 H s 72 -0.388449 4 H s 17 -0.341050 1 C pz 46 0.337929 2 O pz Vector 88 Occ=0.000000D+00 E= 5.598449D+00 MO Center= 5.0D-01, 3.5D-03, -2.7D-03, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.352208 1 C s 36 -1.247887 2 O px 7 -1.130944 1 C px 32 0.940260 2 O px 37 -0.878862 2 O py 90 -0.733728 6 H s 38 0.670410 2 O pz 24 -0.641795 1 C dxx 53 0.632725 2 O dxx 33 0.595818 2 O py Vector 89 Occ=0.000000D+00 E= 6.063977D+00 MO Center= 7.1D-01, -7.8D-02, 6.0D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 1.668863 6 H s 37 1.312737 2 O py 36 -1.134381 2 O px 57 1.096293 2 O dyz 38 -1.001365 2 O pz 33 -0.779969 2 O py 32 0.734752 2 O px 54 0.698866 2 O dxy 56 -0.665787 2 O dyy 94 0.654232 6 H py Vector 90 Occ=0.000000D+00 E= 6.918882D+00 MO Center= 7.5D-01, 4.8D-02, -3.7D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.944017 2 O dyy 52 -0.944052 2 O dzz 56 -0.567957 2 O dyy 58 0.568005 2 O dzz 51 0.517319 2 O dyz 57 -0.311247 2 O dyz 49 -0.294463 2 O dxz 60 0.268406 3 H s 70 -0.268382 4 H s 27 0.244870 1 C dyy Vector 91 Occ=0.000000D+00 E= 7.001968D+00 MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.568460 2 O dxz 48 1.196040 2 O dxy 55 -1.038542 2 O dxz 54 -0.791929 2 O dxy 26 -0.502049 1 C dxz 13 -0.383295 1 C pz 25 -0.382809 1 C dxy 42 0.332857 2 O pz 12 -0.292376 1 C py 60 0.272665 3 H s Vector 92 Occ=0.000000D+00 E= 7.051224D+00 MO Center= 7.4D-01, 4.2D-02, -3.2D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.663972 2 O s 51 1.303740 2 O dyz 48 -1.182122 2 O dxy 90 -1.012944 6 H s 49 0.901254 2 O dxz 57 -0.865259 2 O dyz 54 0.856056 2 O dxy 41 -0.768954 2 O py 55 -0.652690 2 O dxz 42 0.586486 2 O pz Vector 93 Occ=0.000000D+00 E= 7.228660D+00 MO Center= 7.5D-01, 3.7D-02, -2.8D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.122157 2 O s 6 -1.418834 1 C s 40 -1.018437 2 O px 24 -0.955704 1 C dxx 47 -0.932690 2 O dxx 51 0.825138 2 O dyz 90 -0.827097 6 H s 48 0.773760 2 O dxy 58 -0.745600 2 O dzz 7 -0.708895 1 C px Vector 94 Occ=0.000000D+00 E= 7.454941D+00 MO Center= 7.7D-01, 4.9D-02, -3.8D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 1.891314 6 H s 40 -1.275828 2 O px 51 -1.209547 2 O dyz 57 1.113639 2 O dyz 41 0.959452 2 O py 6 -0.874491 1 C s 48 -0.793184 2 O dxy 39 -0.768643 2 O s 53 0.769801 2 O dxx 47 -0.757986 2 O dxx Vector 95 Occ=0.000000D+00 E= 8.801324D+00 MO Center= -6.7D-01, 2.8D-02, -2.1D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.354932 1 C s 6 6.124006 1 C s 18 -3.219422 1 C dxx 21 -3.228067 1 C dyy 23 -3.228695 1 C dzz 27 -2.864808 1 C dyy 29 -2.869473 1 C dzz 24 -2.804548 1 C dxx 2 -1.850925 1 C s 43 -1.180981 2 O s Vector 96 Occ=0.000000D+00 E= 1.754881D+01 MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.996371 2 O s 39 5.145497 2 O s 47 -3.315785 2 O dxx 50 -3.319242 2 O dyy 52 -3.326259 2 O dzz 53 -2.610031 2 O dxx 56 -2.558885 2 O dyy 58 -2.560681 2 O dzz 43 -2.241076 2 O s 31 -2.017915 2 O s Vector 97 Occ=0.000000D+00 E= 3.497295D+01 MO Center= -6.7D-01, 2.8D-02, -2.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.674774 1 C s 6 5.330403 1 C s 2 -4.503346 1 C s 27 -2.974569 1 C dyy 29 -2.971898 1 C dzz 24 -2.900308 1 C dxx 21 -2.736865 1 C dyy 23 -2.738083 1 C dzz 18 -2.715294 1 C dxx 1 2.542662 1 C s Vector 98 Occ=0.000000D+00 E= 6.639376D+01 MO Center= 7.6D-01, 5.7D-02, -4.3D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.429149 2 O s 39 4.868088 2 O s 31 -4.286395 2 O s 30 2.704841 2 O s 43 -2.326965 2 O s 52 -2.289963 2 O dzz 47 -2.277549 2 O dxx 50 -2.285389 2 O dyy 53 -2.286397 2 O dxx 56 -2.222404 2 O dyy center of mass -------------- x = 0.11921427 y = 0.03208730 z = -0.02447866 moments of inertia (a.u.) ------------------ 14.043006315894 1.634722406724 -1.246465347523 1.634722406724 73.234158746257 1.279773974314 -1.246465347523 1.279773974314 73.935579718014 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 -0.491728 -0.245864 -0.245864 -0.000000 1 0 1 0 -0.591710 -0.295855 -0.295855 0.000000 1 0 0 1 0.452193 0.226097 0.226097 0.000000 2 2 0 0 -9.858119 -25.598886 -25.598886 41.339652 2 1 1 0 -1.464572 0.347753 0.347753 -2.160078 2 1 0 1 1.113420 -0.267018 -0.267018 1.647457 2 0 2 0 -9.293278 -8.279772 -8.279772 7.266265 2 0 1 1 -0.768981 0.231847 0.231847 -1.232676 2 0 0 2 -9.715916 -8.153281 -8.153281 6.590647 Task times cpu: 4.9s wall: 4.9s 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-m06-2x-189498.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 9 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.42283038766444120 Task times cpu: 1.2s wall: 1.2s 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-m06-2x-189498.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 10 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.14489771113280631 Task times cpu: 0.9s wall: 0.9s 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 62 current total bytes 0 0 maximum total bytes 80120 29327416 maximum total K-bytes 81 29328 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: 7.5s wall: 7.5s SLURM_JOB_ID: 254279 ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs] ------ ------------ --------- ------- -------- ------------------------------ 254279 eric.bylaska bsc120c 1 602 20.067 # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME