Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=60702 datafilename=mo_orbital_nwchemarrows-2021-9-3-14-50-127834.out-418616-2021-9-3-15:37:1 argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-9-3-14-50-127834.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 127834 ######################## # # NWChemJobId: 61329801114eed3ecbd427c7 # # NWChem Input Generation (tnt_submit5) - The current time is Fri Sep 3 14:47:40 2021 # - adding tag homolumoresubmitjob:60702:homolumoresubmitjob osmiles:CO:osmiles to input deck. # # - pubchem_synonyms = ['methanol', 'methyl alcohol', 'wood alcohol', 'carbinol', '67-56-1', 'Wood spirit', 'Wood naphtha', 'Methylol', 'Methyl hydroxide', 'Pyroxylic spirit', 'Colonial Spirit', 'Columbian Spirit', 'Columbian spirits', 'Monohydroxymethan # # - queue_number = 127834 # - mformula = C1H4O1 # - name = /srv/arrows/Projects/Work/homolumo-60702.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-3} basisHZ{default} mult{2} property{mo_coefficients} # - smiles = CO # - csmiles = CO # - InChI = InChI=1S/CH4O/c1-2/h2H,1H3 # - InChIKey = OKKJLVBELUTLKV-UHFFFAOYSA-N # - pubchem_cid = 887 # - pubchem_smiles = CO # - pubchem_iupac = methanol # - pubchem_synonym0 = methanol # - 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 = -3 # - mult = 2 # - 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=b3lyp formula=C1H4O1 charge=-3 mult=2" #machinejob:Shirky #vtag= homolumoresubmitjob:60702:homolumoresubmitjob osmiles:CO:osmiles echo start dft-b3lyp-127834 memory 1900 mb charge -3 geometry units angstroms print xyz noautosym noautoz C -0.654386 0.039544 -0.030158 O 0.769553 0.044251 -0.033762 H -1.081254 0.161928 0.970699 H -1.081265 -0.893352 -0.412765 H -1.024679 0.851855 -0.649770 H 1.112243 -0.678784 0.517789 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 2 xc b3lyp 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_Alpha_Orbital vectors dft-b3lyp-127834.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 11 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-b3lyp-127834.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 12 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-b3lyp-127834.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 10 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-b3lyp-127834.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 11 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 127834 ######################## ================================================================================ 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 = arrow15 program = /home/bylaska/bin/nwchem date = Fri Sep 3 14:50:06 2021 compiled = Wed_Jun_02_15:47:21_2021 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-2641-g873c3f2 ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-9-3-14-50-127834.nw prefix = dft-b3lyp-127834. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-127834.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=C1H4O1 charge=-3 mult=2 ------------------------------------------------------------ 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 -0.66300561 0.03771517 -0.02876406 2 O 8.0000 0.76093339 0.04242217 -0.03236806 3 H 1.0000 -1.08987361 0.16009917 0.97209294 4 H 1.0000 -1.08988461 -0.89518083 -0.41137106 5 H 1.0000 -1.03329861 0.85002617 -0.64837606 6 H 1.0000 1.10362339 -0.68061283 0.51918294 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.1144823372 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 6 geometry C -0.66300561 0.03771517 -0.02876406 O 0.76093339 0.04242217 -0.03236806 H -1.08987361 0.16009917 0.97209294 H -1.08988461 -0.89518083 -0.41137106 H -1.03329861 0.85002617 -0.64837606 H 1.10362339 -0.68061283 0.51918294 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.69088 | 1.42395 3 H | 1 C | 2.06915 | 1.09495 4 H | 1 C | 2.06915 | 1.09495 5 H | 1 C | 2.05354 | 1.08669 6 H | 2 O | 1.83646 | 0.97182 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 H | 113.07 2 O | 1 C | 4 H | 113.07 2 O | 1 C | 5 H | 109.68 3 H | 1 C | 4 H | 105.23 3 H | 1 C | 5 H | 107.75 4 H | 1 C | 5 H | 107.75 1 C | 2 O | 6 H | 110.41 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== library name resolved from: .nwchemrc 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=b3lyp formula=C1H4O1 charge=-3 mult=2 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 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 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 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.25289893 0.07127133 -0.05435618 2.096 2 1.43795560 0.08016627 -0.06116676 1.576 3 -2.05956249 0.30254356 1.83698930 1.172 4 -2.05958327 -1.69164649 -0.77737857 1.172 5 -1.95265124 1.60631654 -1.22525308 1.172 6 2.08554580 -1.28617176 0.98111350 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 99, 0 ) 0 2 ( 61, 0 ) 0 3 ( 32, 0 ) 0 4 ( 30, 0 ) 0 5 ( 31, 0 ) 0 6 ( 62, 0 ) 0 number of -cosmo- surface points = 315 molecular surface = 64.059 angstrom**2 molecular volume = 38.293 angstrom**3 G(cav/disp) = 1.180 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 6 No. of electrons : 21 Alpha electrons : 11 Beta electrons : 10 Charge : -3 Spin multiplicity: 2 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 -------------- 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. --- ---------- --------- --------- --------- C 0.70 49 11.0 434 O 0.60 49 10.0 434 H 0.35 45 13.0 434 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 Renormalizing density from 18.00 to 21 Non-variational initial energy ------------------------------ Total energy = -125.854373 1-e energy = -273.404205 2-e energy = 107.435350 HOMO = 0.590664 LUMO = 0.617814 Time after variat. SCF: 0.8 Time prior to 1st pass: 0.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62254790 Stack Space remaining (MW): 62.26 62258180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -103.9094724958 -1.44D+02 2.40D+00 9.91D+00 6.1 2.24D+00 8.32D+00 d= 0,ls=0.0,diis 2 -101.8779366850 2.03D+00 1.57D-02 3.40D+01 7.3 1.26D-02 3.15D+01 d= 0,ls=0.0,diis 3 -109.1372351952 -7.26D+00 4.31D-02 1.17D+01 8.4 1.85D-02 1.09D+01 d= 0,ls=0.0,diis 4 -113.3899741470 -4.25D+00 8.18D-01 3.04D+00 9.7 7.58D-01 2.81D+00 d= 0,ls=0.0,diis 5 -115.2988761789 -1.91D+00 4.31D-01 9.15D-02 10.8 3.58D-01 7.93D-02 Resetting Diis d= 0,ls=0.0,diis 6 -115.3032679558 -4.39D-03 2.72D-01 9.73D-02 12.1 2.56D-01 9.61D-02 d= 0,ls=0.0,diis 7 -115.3633588138 -6.01D-02 8.19D-02 2.37D-03 13.3 1.11D-01 2.10D-03 d= 0,ls=0.0,diis 8 -115.3637752956 -4.16D-04 2.64D-02 6.38D-03 14.6 2.04D-02 6.38D-03 d= 0,ls=0.0,diis 9 -115.3665702611 -2.79D-03 3.19D-02 8.39D-05 15.8 3.51D-02 9.08D-05 d= 0,ls=0.0,diis 10 -115.3669473008 -3.77D-04 3.56D-02 3.43D-05 17.1 3.74D-02 3.14D-05 d= 0,ls=0.0,diis 11 -115.3672582362 -3.11D-04 4.90D-02 7.13D-06 18.3 5.59D-02 1.18D-05 d= 0,ls=0.0,diis 12 -115.3675718696 -3.14D-04 5.29D-02 2.80D-06 19.6 5.88D-02 4.92D-06 d= 0,ls=0.0,diis 13 -115.3677457974 -1.74D-04 2.05D-02 6.31D-07 20.9 2.61D-02 1.10D-06 d= 0,ls=0.0,diis 14 -115.3677681671 -2.24D-05 1.31D-03 2.64D-08 22.1 2.61D-03 5.64D-08 d= 0,ls=0.0,diis 15 -115.3677687160 -5.49D-07 7.87D-04 5.49D-09 23.4 1.07D-03 5.62D-09 d= 0,ls=0.0,diis 16 -115.3677688211 -1.05D-07 1.60D-04 8.34D-10 24.6 3.77D-04 1.20D-09 d= 0,ls=0.0,diis 17 -115.3677688325 -1.14D-08 9.72D-05 1.92D-10 25.9 8.92D-05 2.00D-10 d= 0,ls=0.0,diis 18 -115.3677688349 -2.36D-09 4.17D-05 2.20D-11 27.2 3.81D-05 2.13D-11 d= 0,ls=0.0,diis 19 -115.3677688352 -2.77D-10 8.80D-06 4.52D-12 28.4 1.28D-05 4.55D-12 d= 0,ls=0.0,diis 20 -115.3677688352 -1.84D-11 2.66D-06 1.21D-12 29.7 4.87D-06 1.30D-12 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253502 Stack Space remaining (MW): 62.26 62258180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -115.9596535523 -5.92D-01 1.06D+00 4.13D-02 33.0 1.09D+00 2.13D-02 d= 0,ls=0.0,diis 2 -115.8188841107 1.41D-01 1.08D-02 1.04D-01 34.6 7.26D-03 9.34D-02 d= 0,ls=0.0,diis 3 -115.9221629081 -1.03D-01 1.42D-02 1.04D-02 36.2 8.80D-03 7.88D-03 d= 0,ls=0.0,diis 4 -115.9603175152 -3.82D-02 1.45D-02 1.44D-03 37.8 5.63D-03 1.31D-03 d= 0,ls=0.0,diis 5 -115.9637333354 -3.42D-03 5.26D-03 7.38D-04 39.5 2.07D-03 7.14D-04 d= 0,ls=0.0,diis 6 -115.9644970701 -7.64D-04 4.65D-03 5.64D-05 41.1 1.55D-03 4.05D-05 d= 0,ls=0.0,diis 7 -115.9641099328 3.87D-04 3.91D-03 1.55D-05 42.8 1.38D-03 8.81D-06 d= 0,ls=0.0,diis 8 -115.9637448036 3.65D-04 3.24D-03 5.83D-06 44.5 1.25D-03 3.01D-06 d= 0,ls=0.0,diis 9 -115.9635434791 2.01D-04 8.05D-04 8.90D-07 46.1 3.42D-04 2.98D-07 d= 0,ls=0.0,diis 10 -115.9635652725 -2.18D-05 3.99D-04 1.52D-07 47.7 1.38D-04 6.90D-08 d= 0,ls=0.0,diis 11 -115.9635308315 3.44D-05 1.33D-04 2.02D-08 49.4 1.94D-05 8.37D-09 d= 0,ls=0.0,diis 12 -115.9635103534 2.05D-05 4.47D-05 2.49D-09 51.0 9.49D-06 1.47D-09 d= 0,ls=0.0,diis 13 -115.9635089832 1.37D-06 1.73D-05 4.49D-10 52.6 1.17D-05 3.58D-10 d= 0,ls=0.0,diis 14 -115.9635092624 -2.79D-07 9.22D-06 7.18D-11 54.2 5.02D-06 4.69D-11 Total DFT energy = -115.963509262448 One electron energy = -262.285548958582 Coulomb energy = 108.651396924542 Exchange-Corr. energy = -16.024627625379 Nuclear repulsion energy = 40.114482337231 COSMO energy = 13.580788059739 Numeric. integr. density = 21.000004699518 Total iterative time = 53.4s COSMO solvation results ----------------------- gas phase energy = -115.367768835204 sol phase energy = -115.963509262448 (electrostatic) solvation energy = 0.595740427243 ( 373.83 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.918387D+01 MO Center= 7.6D-01, 4.2D-02, -3.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.552589 2 O s 31 0.463529 2 O s 39 0.027650 2 O s Vector 2 Occ=1.000000D+00 E=-1.026868D+01 MO Center= -6.6D-01, 3.8D-02, -2.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565230 1 C s 2 0.453241 1 C s 10 0.068031 1 C s 6 0.029908 1 C s Vector 3 Occ=1.000000D+00 E=-1.086108D+00 MO Center= 5.8D-01, -5.1D-02, 3.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.521458 2 O s 39 0.333648 2 O s 31 -0.175299 2 O s 6 0.125617 1 C s 30 -0.113686 2 O s 89 0.084496 6 H s 10 0.070554 1 C s 7 0.067163 1 C px 2 -0.059067 1 C s 90 0.050834 6 H s Vector 4 Occ=1.000000D+00 E=-7.561015D-01 MO Center= -4.8D-01, 2.2D-02, -1.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405366 1 C s 10 0.228545 1 C s 35 -0.158849 2 O s 2 -0.150173 1 C s 39 -0.139300 2 O s 36 -0.121287 2 O px 1 -0.099696 1 C s 80 0.097437 5 H s 60 0.091410 3 H s 70 0.091353 4 H s Vector 5 Occ=1.000000D+00 E=-5.835002D-01 MO Center= 1.5D-01, -1.2D-01, 9.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.187069 2 O py 36 0.173468 2 O px 7 -0.154868 1 C px 90 0.150970 6 H s 38 0.142565 2 O pz 41 -0.135733 2 O py 33 -0.130123 2 O py 89 0.128181 6 H s 40 0.119981 2 O px 32 0.116903 2 O px Vector 6 Occ=1.000000D+00 E=-5.116645D-01 MO Center= -4.5D-01, -9.4D-02, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.209362 1 C pz 8 0.162212 1 C py 60 0.153609 3 H s 70 -0.153692 4 H s 38 0.150755 2 O pz 5 0.146877 1 C pz 13 0.132514 1 C pz 42 0.131180 2 O pz 59 0.120127 3 H s 69 -0.120480 4 H s Vector 7 Occ=1.000000D+00 E=-5.077751D-01 MO Center= -1.3D-01, 2.4D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.245784 2 O px 40 0.199165 2 O px 32 0.167268 2 O px 80 0.167231 5 H s 7 -0.163776 1 C px 8 0.154699 1 C py 79 0.141366 5 H s 39 0.138117 2 O s 9 -0.121771 1 C pz 3 -0.112986 1 C px Vector 8 Occ=1.000000D+00 E=-4.218058D-01 MO Center= 5.9D-02, 1.2D-01, -9.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.216927 2 O s 37 0.206416 2 O py 41 0.180239 2 O py 80 -0.160399 5 H s 38 -0.157336 2 O pz 33 0.144633 2 O py 8 -0.143459 1 C py 36 0.137402 2 O px 42 -0.137700 2 O pz 81 -0.135871 5 H s Vector 9 Occ=1.000000D+00 E=-3.587043D-01 MO Center= 3.0D-01, -3.9D-02, 3.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.298263 2 O pz 42 0.299017 2 O pz 37 0.227438 2 O py 41 0.227816 2 O py 34 0.207619 2 O pz 33 0.158314 2 O py 61 -0.130924 3 H s 71 0.129435 4 H s 60 -0.127945 3 H s 70 0.127926 4 H s Vector 10 Occ=1.000000D+00 E=-1.331957D-01 MO Center= 6.8D-01, -6.9D-01, 5.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.735992 6 H s 43 -0.529761 2 O s 39 -0.475751 2 O s 10 -0.455535 1 C s 82 0.442294 5 H s 92 0.427615 6 H s 14 -0.369366 1 C s 15 0.302159 1 C px 11 0.215431 1 C px 72 0.192945 4 H s Vector 11 Occ=1.000000D+00 E=-1.156835D-01 MO Center= -1.9D+00, 2.5D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.718569 1 C px 43 -0.718462 2 O s 10 0.696988 1 C s 82 -0.408050 5 H s 91 0.349851 6 H s 39 -0.341338 2 O s 14 0.266690 1 C s 11 0.263570 1 C px 62 -0.228895 3 H s 72 -0.228777 4 H s Vector 12 Occ=0.000000D+00 E=-4.327239D-02 MO Center= -6.9D-01, 7.2D-01, -5.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.783461 5 H s 15 0.884772 1 C px 91 -0.495435 6 H s 92 -0.468683 6 H s 72 -0.388639 4 H s 14 -0.367419 1 C s 62 -0.351547 3 H s 44 0.236055 2 O px 11 0.218387 1 C px 81 0.206507 5 H s Vector 13 Occ=0.000000D+00 E=-3.472463D-02 MO Center= -9.7D-01, -3.1D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.528267 3 H s 72 -1.458621 4 H s 13 -0.174665 1 C pz 12 -0.119920 1 C py 16 0.119236 1 C py 9 -0.111917 1 C pz 17 0.092866 1 C pz 5 -0.084601 1 C pz 8 -0.082292 1 C py 46 0.069881 2 O pz Vector 14 Occ=0.000000D+00 E=-8.866947D-03 MO Center= -2.2D-01, -3.0D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.067049 4 H s 62 2.054999 3 H s 15 1.891899 1 C px 92 -1.844905 6 H s 82 -1.700321 5 H s 16 0.673781 1 C py 91 -0.649554 6 H s 61 0.578427 3 H s 10 -0.570864 1 C s 71 0.570635 4 H s Vector 15 Occ=0.000000D+00 E= 5.916612D-03 MO Center= 1.2D-01, -3.2D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 4.558365 5 H s 16 -2.696225 1 C py 17 2.330878 1 C pz 62 -1.953382 3 H s 81 1.675383 5 H s 72 -1.503564 4 H s 92 -1.446402 6 H s 43 -1.249186 2 O s 91 1.171645 6 H s 15 0.820406 1 C px Vector 16 Occ=0.000000D+00 E= 1.500763D-02 MO Center= -9.1D-01, 2.5D-01, -1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -4.548576 4 H s 62 4.337806 3 H s 17 -2.951500 1 C pz 16 -2.505449 1 C py 71 -1.506411 4 H s 61 1.451167 3 H s 13 -0.472010 1 C pz 12 -0.395977 1 C py 46 0.364156 2 O pz 45 0.342806 2 O py Vector 17 Occ=0.000000D+00 E= 5.508404D-02 MO Center= -1.5D+00, -4.9D-02, 4.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.270506 1 C s 82 -4.157116 5 H s 62 -2.957444 3 H s 72 -2.935063 4 H s 43 -1.871138 2 O s 81 -1.173264 5 H s 15 -0.980162 1 C px 61 -0.859636 3 H s 71 -0.857134 4 H s 16 0.506448 1 C py Vector 18 Occ=0.000000D+00 E= 7.894436D-02 MO Center= 6.2D-01, 2.1D-01, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.554770 1 C s 10 3.893699 1 C s 43 -2.736150 2 O s 44 1.621639 2 O px 45 1.536252 2 O py 16 -1.374474 1 C py 46 -1.184526 2 O pz 72 -1.161573 4 H s 61 -1.119689 3 H s 71 -1.088778 4 H s Vector 19 Occ=0.000000D+00 E= 8.619337D-02 MO Center= 5.3D-01, -4.7D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.835438 1 C s 91 2.606712 6 H s 92 -2.085330 6 H s 81 -1.689246 5 H s 82 1.222939 5 H s 39 -1.176066 2 O s 43 -1.102492 2 O s 45 0.600253 2 O py 44 0.542909 2 O px 14 -0.529839 1 C s Vector 20 Occ=0.000000D+00 E= 9.725594D-02 MO Center= 2.1D-01, -3.6D-02, 4.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.328401 2 O pz 71 -1.271144 4 H s 61 1.247304 3 H s 13 -1.104285 1 C pz 62 -1.107365 3 H s 45 1.040283 2 O py 72 1.034240 4 H s 12 -0.842079 1 C py 17 -0.476253 1 C pz 60 0.453770 3 H s Vector 21 Occ=0.000000D+00 E= 1.101067D-01 MO Center= -1.1D+00, 5.3D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 4.618897 5 H s 62 -2.837988 3 H s 72 -2.791502 4 H s 81 -2.346188 5 H s 14 2.218004 1 C s 16 -1.794689 1 C py 43 -1.545622 2 O s 17 1.394734 1 C pz 39 1.141792 2 O s 12 0.947906 1 C py Vector 22 Occ=0.000000D+00 E= 1.173212D-01 MO Center= 5.3D-02, -1.0D-01, -3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.008801 6 H s 72 3.484423 4 H s 43 -3.302763 2 O s 82 -2.715346 5 H s 16 1.927652 1 C py 46 -1.634759 2 O pz 45 1.452816 2 O py 44 -1.333541 2 O px 71 -1.305374 4 H s 11 -1.062991 1 C px Vector 23 Occ=0.000000D+00 E= 1.174541D-01 MO Center= -8.3D-01, -2.6D-01, 5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 5.057296 3 H s 72 -3.731498 4 H s 17 -2.475465 1 C pz 61 -1.767630 3 H s 91 1.716823 6 H s 43 -1.414400 2 O s 45 1.313786 2 O py 82 -1.177963 5 H s 71 1.142147 4 H s 16 -1.030344 1 C py Vector 24 Occ=0.000000D+00 E= 1.492801D-01 MO Center= -5.4D-02, -3.5D-01, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.307408 1 C s 91 -3.638345 6 H s 10 3.610307 1 C s 61 -3.541987 3 H s 71 -3.558555 4 H s 43 2.919049 2 O s 81 -2.023787 5 H s 11 -1.740195 1 C px 45 -1.740161 2 O py 92 -1.515418 6 H s Vector 25 Occ=0.000000D+00 E= 1.708571D-01 MO Center= 1.4D-01, -9.2D-02, 6.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.106100 2 O s 15 -2.750821 1 C px 14 2.715733 1 C s 92 2.666379 6 H s 44 -2.339342 2 O px 81 -2.052410 5 H s 62 -1.984856 3 H s 72 -1.969800 4 H s 61 -1.250629 3 H s 71 -1.248188 4 H s Vector 26 Occ=0.000000D+00 E= 2.351512D-01 MO Center= -5.2D-02, 2.6D-01, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.495081 1 C s 43 -11.911096 2 O s 10 9.480980 1 C s 82 -3.119320 5 H s 44 2.662486 2 O px 81 -2.568874 5 H s 61 -2.321277 3 H s 71 -2.319905 4 H s 62 -2.123485 3 H s 72 -2.112691 4 H s Vector 27 Occ=0.000000D+00 E= 3.355163D-01 MO Center= -7.4D-01, 2.2D-01, -1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.786565 1 C pz 61 -1.700934 3 H s 71 1.685869 4 H s 62 -1.375767 3 H s 72 1.367259 4 H s 16 1.323240 1 C py 60 1.190525 3 H s 70 -1.176545 4 H s 13 -0.833908 1 C pz 12 -0.621396 1 C py Vector 28 Occ=0.000000D+00 E= 3.422402D-01 MO Center= -6.6D-01, -3.2D-01, 2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.266495 1 C py 81 -2.120530 5 H s 82 -2.104554 5 H s 17 -1.692443 1 C pz 10 1.494523 1 C s 80 1.388514 5 H s 14 -1.225649 1 C s 72 1.070373 4 H s 62 1.025300 3 H s 71 0.987157 4 H s Vector 29 Occ=0.000000D+00 E= 4.347431D-01 MO Center= 1.3D-01, -9.2D-02, 6.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.562494 1 C s 10 5.150797 1 C s 91 -4.488720 6 H s 82 -2.318006 5 H s 11 2.258090 1 C px 61 -1.910285 3 H s 71 -1.914284 4 H s 44 1.894089 2 O px 39 -1.820114 2 O s 90 1.708189 6 H s Vector 30 Occ=0.000000D+00 E= 4.454148D-01 MO Center= -9.3D-01, -2.1D-01, 1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.298830 1 C s 43 -4.284603 2 O s 11 4.003544 1 C px 39 -3.025323 2 O s 91 2.296671 6 H s 62 -1.627926 3 H s 72 -1.627422 4 H s 44 1.250586 2 O px 15 -1.076493 1 C px 82 -1.045600 5 H s Vector 31 Occ=0.000000D+00 E= 4.584037D-01 MO Center= -5.6D-01, 1.0D-01, -7.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 23.111210 1 C s 43 -7.241049 2 O s 6 -7.072977 1 C s 14 5.220529 1 C s 29 -3.739606 1 C dzz 27 -3.711494 1 C dyy 24 -3.662323 1 C dxx 61 -3.333550 3 H s 71 -3.324373 4 H s 81 -3.219009 5 H s Vector 32 Occ=0.000000D+00 E= 4.725070D-01 MO Center= -1.1D+00, -1.4D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.886646 3 H s 72 -2.864676 4 H s 13 2.229332 1 C pz 71 2.085993 4 H s 61 -2.074836 3 H s 12 1.678338 1 C py 17 -1.467467 1 C pz 16 -1.098240 1 C py 26 -0.815172 1 C dxz 60 -0.716175 3 H s Vector 33 Occ=0.000000D+00 E= 4.972072D-01 MO Center= -3.2D-01, -1.2D-01, 8.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -3.134802 6 H s 82 3.068004 5 H s 12 2.626803 1 C py 81 -2.054560 5 H s 13 -1.976323 1 C pz 72 -1.899583 4 H s 62 -1.864426 3 H s 16 -1.405480 1 C py 71 1.390211 4 H s 61 1.356490 3 H s Vector 34 Occ=0.000000D+00 E= 5.120572D-01 MO Center= -3.8D-01, 2.6D-02, -1.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.064319 1 C s 10 3.984073 1 C s 81 -2.435867 5 H s 71 -1.967156 4 H s 61 -1.808915 3 H s 6 -1.266195 1 C s 62 -0.816692 3 H s 12 0.800178 1 C py 13 -0.781947 1 C pz 24 -0.717796 1 C dxx Vector 35 Occ=0.000000D+00 E= 5.127185D-01 MO Center= -6.0D-01, -2.4D-01, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.510177 1 C pz 12 1.957042 1 C py 61 -1.946704 3 H s 71 1.762348 4 H s 72 -1.337750 4 H s 62 1.277327 3 H s 70 1.037875 4 H s 60 -0.989963 3 H s 77 0.586689 4 H py 68 0.577858 3 H pz Vector 36 Occ=0.000000D+00 E= 5.630146D-01 MO Center= -5.2D-01, 1.1D-01, -8.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.057271 1 C s 14 -5.997966 1 C s 6 -3.034570 1 C s 43 -2.626967 2 O s 11 2.035686 1 C px 27 -1.794128 1 C dyy 29 -1.789257 1 C dzz 71 1.783070 4 H s 61 1.773089 3 H s 39 -1.640338 2 O s Vector 37 Occ=0.000000D+00 E= 6.009768D-01 MO Center= 7.9D-01, -4.5D-01, 3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.903770 6 H pz 97 0.686701 6 H py 72 0.444585 4 H s 60 -0.437086 3 H s 62 -0.435832 3 H s 70 0.431357 4 H s 27 -0.398079 1 C dyy 29 0.386303 1 C dzz 17 0.376978 1 C pz 46 -0.340628 2 O pz Vector 38 Occ=0.000000D+00 E= 7.150002D-01 MO Center= 3.8D-01, -1.9D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.585536 1 C s 43 -2.348985 2 O s 39 2.189569 2 O s 6 -1.779856 1 C s 90 -1.763933 6 H s 41 -1.583513 2 O py 91 1.547718 6 H s 80 1.473196 5 H s 45 1.459818 2 O py 42 1.210633 2 O pz Vector 39 Occ=0.000000D+00 E= 7.728977D-01 MO Center= -1.1D+00, 2.5D-02, -1.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.762728 3 H py 78 0.706331 4 H pz 88 -0.593397 5 H pz 87 -0.452082 5 H py 77 -0.308344 4 H py 70 0.177010 4 H s 60 -0.169934 3 H s 13 0.132286 1 C pz 12 0.112711 1 C py 68 -0.108254 3 H pz Vector 40 Occ=0.000000D+00 E= 8.525767D-01 MO Center= 1.9D-03, 5.4D-02, -3.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.378928 2 O s 90 -2.917330 6 H s 41 -2.109216 2 O py 43 -1.736791 2 O s 42 1.610665 2 O pz 97 -1.179193 6 H py 80 1.046493 5 H s 28 1.027226 1 C dyz 98 0.899837 6 H pz 45 0.772331 2 O py Vector 41 Occ=0.000000D+00 E= 8.941341D-01 MO Center= 9.7D-01, 7.6D-02, -5.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.305458 1 C s 10 5.135591 1 C s 43 -4.825563 2 O s 40 3.071969 2 O px 11 2.370556 1 C px 61 -1.164659 3 H s 71 -1.160924 4 H s 81 -1.154385 5 H s 82 -1.069180 5 H s 24 0.972350 1 C dxx Vector 42 Occ=0.000000D+00 E= 9.227508D-01 MO Center= -6.3D-01, -1.7D-02, 1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.505035 1 C pz 12 1.149861 1 C py 66 -0.676420 3 H px 76 0.676141 4 H px 70 0.616175 4 H s 60 -0.608532 3 H s 88 -0.585927 5 H pz 61 -0.498433 3 H s 71 0.498749 4 H s 78 -0.479640 4 H pz Vector 43 Occ=0.000000D+00 E= 9.597693D-01 MO Center= 1.3D-01, 2.0D-01, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.036867 2 O s 43 -5.938793 2 O s 14 4.106255 1 C s 35 -2.538086 2 O s 40 -1.876768 2 O px 91 1.519340 6 H s 24 -1.377814 1 C dxx 44 1.224444 2 O px 53 -1.223279 2 O dxx 56 -1.222335 2 O dyy Vector 44 Occ=0.000000D+00 E= 9.798096D-01 MO Center= 3.9D-02, 6.3D-03, -7.8D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.790884 1 C dxz 25 1.363952 1 C dxy 60 1.320654 3 H s 70 -1.315911 4 H s 42 -1.304846 2 O pz 41 -0.999337 2 O py 27 0.712416 1 C dyy 29 -0.715054 1 C dzz 61 -0.694851 3 H s 71 0.691730 4 H s Vector 45 Occ=0.000000D+00 E= 1.020527D+00 MO Center= 9.7D-02, -1.4D-03, 1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.374791 3 H s 70 1.365376 4 H s 13 1.289514 1 C pz 72 -1.152184 4 H s 17 -1.139686 1 C pz 62 1.134910 3 H s 42 -1.118690 2 O pz 12 1.024519 1 C py 29 0.998816 1 C dzz 27 -0.963343 1 C dyy Vector 46 Occ=0.000000D+00 E= 1.025875D+00 MO Center= -7.2D-01, 1.2D-01, -1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.801913 2 O s 11 -3.362169 1 C px 40 -2.021576 2 O px 35 -1.321877 2 O s 86 1.324093 5 H px 10 -1.026925 1 C s 12 -0.943749 1 C py 6 -0.886324 1 C s 76 0.821687 4 H px 66 0.810338 3 H px Vector 47 Occ=0.000000D+00 E= 1.059173D+00 MO Center= -4.3D-01, 1.1D-01, -8.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.719086 2 O s 80 -2.397957 5 H s 90 -2.348959 6 H s 12 2.246259 1 C py 41 -2.158986 2 O py 28 -1.840234 1 C dyz 13 -1.710894 1 C pz 42 1.647539 2 O pz 82 1.650168 5 H s 16 -1.227152 1 C py Vector 48 Occ=0.000000D+00 E= 1.120462D+00 MO Center= -6.2D-01, -2.8D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.167213 1 C s 43 -2.211559 2 O s 14 1.698287 1 C s 12 1.688517 1 C py 81 -1.401079 5 H s 40 1.376759 2 O px 24 1.358552 1 C dxx 13 -1.290256 1 C pz 27 -1.100041 1 C dyy 90 -1.027516 6 H s Vector 49 Occ=0.000000D+00 E= 1.152455D+00 MO Center= -2.3D-01, -7.5D-02, 5.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.210479 1 C s 14 4.882820 1 C s 43 -4.434379 2 O s 11 3.653783 1 C px 6 -2.279110 1 C s 29 -2.034521 1 C dzz 27 -1.969618 1 C dyy 39 -1.804895 2 O s 44 1.508716 2 O px 60 1.247369 3 H s Vector 50 Occ=0.000000D+00 E= 1.197138D+00 MO Center= -6.0D-01, 1.3D-01, -9.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.544788 1 C dxz 13 -1.290417 1 C pz 88 1.217132 5 H pz 27 -1.177278 1 C dyy 25 1.169469 1 C dxy 29 1.167618 1 C dzz 12 -0.982964 1 C py 87 0.932861 5 H py 67 0.767703 3 H py 78 0.740099 4 H pz Vector 51 Occ=0.000000D+00 E= 1.244375D+00 MO Center= -1.9D-01, -5.6D-02, 4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.263410 1 C s 91 -2.656974 6 H s 28 2.174128 1 C dyz 25 -2.097436 1 C dxy 14 1.882049 1 C s 26 1.602796 1 C dxz 90 1.434710 6 H s 39 -1.336330 2 O s 41 1.328697 2 O py 6 -1.303012 1 C s Vector 52 Occ=0.000000D+00 E= 1.313461D+00 MO Center= -1.5D-01, -2.0D-01, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.722939 1 C s 39 2.744500 2 O s 80 2.511609 5 H s 6 -2.454118 1 C s 12 -2.263391 1 C py 29 -1.913478 1 C dzz 27 -1.853264 1 C dyy 13 1.778346 1 C pz 25 1.732891 1 C dxy 90 -1.677656 6 H s Vector 53 Occ=0.000000D+00 E= 1.343440D+00 MO Center= -8.9D-01, -2.1D-01, 1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.559343 3 H s 70 -3.558667 4 H s 13 -3.171729 1 C pz 12 -2.460497 1 C py 71 -2.203329 4 H s 61 2.178845 3 H s 26 2.051552 1 C dxz 68 -2.043850 3 H pz 77 -1.948126 4 H py 9 -1.703202 1 C pz Vector 54 Occ=0.000000D+00 E= 1.359799D+00 MO Center= -3.5D-01, 1.7D-01, -1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.975945 1 C s 80 -3.110313 5 H s 28 -3.086708 1 C dyz 6 -2.538420 1 C s 39 2.368119 2 O s 29 -2.322587 1 C dzz 60 2.267787 3 H s 70 2.259902 4 H s 81 -2.143330 5 H s 12 2.109363 1 C py Vector 55 Occ=0.000000D+00 E= 1.412796D+00 MO Center= -3.4D-01, -1.5D-02, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.313012 1 C s 6 -9.597836 1 C s 27 -6.852172 1 C dyy 29 -6.710238 1 C dzz 24 -5.936535 1 C dxx 43 -4.409044 2 O s 80 3.576887 5 H s 60 3.216525 3 H s 70 3.230192 4 H s 11 2.126627 1 C px Vector 56 Occ=0.000000D+00 E= 1.436691D+00 MO Center= -1.0D+00, -4.7D-02, 3.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.854492 1 C s 14 2.416360 1 C s 61 -2.398733 3 H s 71 -2.401508 4 H s 81 -2.317343 5 H s 24 -1.793059 1 C dxx 11 -1.782062 1 C px 60 -1.723206 3 H s 70 -1.727345 4 H s 80 -1.363206 5 H s Vector 57 Occ=0.000000D+00 E= 1.749964D+00 MO Center= 6.5D-01, -4.1D-02, 3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.012721 3 H s 70 1.015396 4 H s 56 0.973102 2 O dyy 58 -0.972274 2 O dzz 27 -0.758511 1 C dyy 29 0.752740 1 C dzz 13 0.692773 1 C pz 98 0.607934 6 H pz 57 0.530632 2 O dyz 12 0.526114 1 C py Vector 58 Occ=0.000000D+00 E= 1.910395D+00 MO Center= 4.3D-01, -2.2D-02, 1.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.590879 2 O s 25 2.305871 1 C dxy 26 -1.791422 1 C dxz 90 -1.634163 6 H s 41 -1.599329 2 O py 54 1.347495 2 O dxy 57 -1.348689 2 O dyz 42 1.232669 2 O pz 80 1.189174 5 H s 10 1.132909 1 C s Vector 59 Occ=0.000000D+00 E= 1.917578D+00 MO Center= 2.7D-01, 5.5D-02, -4.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.445701 1 C dxz 25 1.898017 1 C dxy 55 1.706898 2 O dxz 54 1.320262 2 O dxy 42 -0.847040 2 O pz 70 -0.695908 4 H s 60 0.692250 3 H s 41 -0.669303 2 O py 77 -0.555715 4 H py 68 -0.532966 3 H pz Vector 60 Occ=0.000000D+00 E= 2.097220D+00 MO Center= 3.9D-01, -7.4D-02, 5.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.121218 2 O s 40 -2.733516 2 O px 6 -1.764504 1 C s 90 1.756226 6 H s 11 -1.731211 1 C px 24 -1.689137 1 C dxx 14 -1.479468 1 C s 56 -1.225969 2 O dyy 58 -1.220650 2 O dzz 35 -1.090812 2 O s Vector 61 Occ=0.000000D+00 E= 2.174618D+00 MO Center= 6.2D-01, -4.7D-02, 3.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.302254 2 O s 90 -6.881836 6 H s 41 -2.881205 2 O py 42 2.198629 2 O pz 97 -2.130120 6 H py 57 -2.075049 2 O dyz 6 -1.681493 1 C s 98 1.624117 6 H pz 10 1.487036 1 C s 43 -1.472235 2 O s Vector 62 Occ=0.000000D+00 E= 2.472153D+00 MO Center= -9.4D-01, -2.4D-01, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.634270 3 H s 70 -2.628389 4 H s 13 -1.145202 1 C pz 59 -1.116720 3 H s 69 1.113297 4 H s 68 -0.878205 3 H pz 12 -0.865601 1 C py 77 -0.828659 4 H py 9 -0.691626 1 C pz 17 0.626262 1 C pz Vector 63 Occ=0.000000D+00 E= 2.481943D+00 MO Center= 9.1D-02, 3.7D-03, -5.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.377676 5 H s 39 2.104152 2 O s 10 1.586076 1 C s 14 1.308465 1 C s 40 1.215885 2 O px 53 -1.110992 2 O dxx 90 -1.101111 6 H s 57 -1.064809 2 O dyz 41 -0.990753 2 O py 12 -0.917078 1 C py Vector 64 Occ=0.000000D+00 E= 2.651945D+00 MO Center= -1.7D-01, 1.7D-01, -1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.619316 5 H s 90 -2.410992 6 H s 10 -1.486475 1 C s 14 -1.455740 1 C s 43 1.312337 2 O s 6 -1.267966 1 C s 12 -1.261588 1 C py 79 -1.197094 5 H s 87 -1.021492 5 H py 24 -1.002412 1 C dxx Vector 65 Occ=0.000000D+00 E= 2.852179D+00 MO Center= -8.4D-01, -1.8D-01, 1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -4.674350 3 H s 70 -4.672035 4 H s 6 4.598577 1 C s 14 -4.059015 1 C s 39 -3.427341 2 O s 80 -3.161810 5 H s 24 2.630874 1 C dxx 29 2.368753 1 C dzz 27 2.341109 1 C dyy 43 1.640953 2 O s Vector 66 Occ=0.000000D+00 E= 3.006995D+00 MO Center= 2.0D-01, 1.1D-01, -8.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.212532 2 O s 43 -4.108395 2 O s 80 2.864489 5 H s 14 2.769895 1 C s 10 2.073094 1 C s 56 -1.969632 2 O dyy 6 -1.919249 1 C s 58 -1.877030 2 O dzz 53 -1.539582 2 O dxx 91 1.402757 6 H s Vector 67 Occ=0.000000D+00 E= 3.063360D+00 MO Center= -7.9D-01, -1.1D-01, 8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.900612 3 H s 70 -1.900930 4 H s 13 -1.042514 1 C pz 26 0.855739 1 C dxz 12 -0.795451 1 C py 27 0.742399 1 C dyy 29 -0.741856 1 C dzz 25 0.652359 1 C dxy 20 -0.643910 1 C dxz 9 -0.628237 1 C pz Vector 68 Occ=0.000000D+00 E= 3.133601D+00 MO Center= -4.8D-01, 1.1D-01, -8.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.290411 2 O s 10 1.590628 1 C s 43 -1.454441 2 O s 28 -1.269923 1 C dyz 90 -1.185782 6 H s 14 0.971970 1 C s 60 0.958247 3 H s 70 0.959793 4 H s 80 -0.932596 5 H s 6 -0.910881 1 C s Vector 69 Occ=0.000000D+00 E= 3.212746D+00 MO Center= -7.0D-01, 1.5D-02, -1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.311387 1 C dxz 20 -1.118745 1 C dxz 25 0.999381 1 C dxy 19 -0.852641 1 C dxy 27 -0.662580 1 C dyy 29 0.663438 1 C dzz 21 0.478160 1 C dyy 23 -0.478149 1 C dzz 28 -0.362595 1 C dyz 42 -0.355575 2 O pz Vector 70 Occ=0.000000D+00 E= 3.290885D+00 MO Center= -6.4D-01, 2.6D-02, -2.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.748700 1 C dyz 25 -1.256036 1 C dxy 90 1.216739 6 H s 19 1.047687 1 C dxy 22 -1.047006 1 C dyz 26 0.956950 1 C dxz 39 -0.904842 2 O s 41 0.862013 2 O py 20 -0.798327 1 C dxz 80 0.749082 5 H s Vector 71 Occ=0.000000D+00 E= 3.357697D+00 MO Center= -5.2D-01, 1.6D-02, -1.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.743983 2 O s 10 -2.967927 1 C s 11 -2.653292 1 C px 7 -2.352290 1 C px 6 2.339461 1 C s 80 -2.032825 5 H s 27 1.941889 1 C dyy 60 -1.893496 3 H s 70 -1.892426 4 H s 29 1.861347 1 C dzz Vector 72 Occ=0.000000D+00 E= 3.464998D+00 MO Center= -7.2D-01, -1.8D-02, 1.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.352721 3 H s 70 -3.350491 4 H s 9 -2.833396 1 C pz 8 -2.157071 1 C py 13 -1.988043 1 C pz 12 -1.513184 1 C py 26 1.497132 1 C dxz 68 -1.470746 3 H pz 77 -1.434017 4 H py 25 1.139392 1 C dxy Vector 73 Occ=0.000000D+00 E= 3.482834D+00 MO Center= -5.9D-01, 2.2D-02, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.043957 5 H s 8 -2.619105 1 C py 60 -2.059884 3 H s 70 -2.064869 4 H s 9 1.993629 1 C pz 28 1.760004 1 C dyz 12 -1.667094 1 C py 25 1.593393 1 C dxy 13 1.269179 1 C pz 26 -1.213256 1 C dxz Vector 74 Occ=0.000000D+00 E= 3.571189D+00 MO Center= -2.9D-01, 4.8D-02, -3.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.304290 1 C px 80 2.044417 5 H s 39 -1.681039 2 O s 40 1.542357 2 O px 53 -1.022077 2 O dxx 90 0.925903 6 H s 11 0.918462 1 C px 87 -0.877271 5 H py 14 -0.864493 1 C s 28 0.862539 1 C dyz Vector 75 Occ=0.000000D+00 E= 3.710467D+00 MO Center= -8.9D-01, 4.2D-02, -3.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.667403 3 H py 75 0.622740 4 H pz 85 -0.600358 5 H pz 67 -0.510226 3 H py 78 -0.490362 4 H pz 84 -0.457851 5 H py 88 0.413180 5 H pz 87 0.314863 5 H py 95 -0.280372 6 H pz 74 -0.254433 4 H py Vector 76 Occ=0.000000D+00 E= 3.755819D+00 MO Center= 7.1D-01, -5.7D-01, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.903600 6 H pz 94 0.690384 6 H py 98 -0.515332 6 H pz 70 0.455996 4 H s 60 -0.453274 3 H s 27 -0.392511 1 C dyy 97 -0.394392 6 H py 29 0.391972 1 C dzz 13 0.370297 1 C pz 62 0.352603 3 H s Vector 77 Occ=0.000000D+00 E= 3.854853D+00 MO Center= -9.2D-01, -2.9D-01, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.752227 1 C dxz 63 0.740045 3 H px 73 -0.723033 4 H px 9 -0.631768 1 C pz 70 -0.611760 4 H s 60 0.595075 3 H s 25 0.540518 1 C dxy 68 -0.538066 3 H pz 20 -0.486436 1 C dxz 77 -0.483658 4 H py Vector 78 Occ=0.000000D+00 E= 3.860012D+00 MO Center= -5.3D-01, 1.9D-01, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.878241 1 C dxy 83 0.807899 5 H px 12 0.801736 1 C py 86 -0.793199 5 H px 43 -0.715035 2 O s 26 -0.641426 1 C dxz 13 -0.608106 1 C pz 19 -0.569422 1 C dxy 61 0.478507 3 H s 71 0.480844 4 H s Vector 79 Occ=0.000000D+00 E= 3.983418D+00 MO Center= 2.6D-01, -3.2D-01, 2.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.270984 5 H s 39 -1.098431 2 O s 28 1.025590 1 C dyz 93 -0.974789 6 H px 8 -0.935030 1 C py 9 0.715447 1 C pz 90 0.711862 6 H s 10 0.616798 1 C s 12 -0.579308 1 C py 41 0.580120 2 O py Vector 80 Occ=0.000000D+00 E= 4.018432D+00 MO Center= -9.5D-01, 3.4D-01, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.742976 5 H pz 88 -0.709573 5 H pz 84 0.567561 5 H py 29 -0.542859 1 C dzz 87 -0.543113 5 H py 27 0.539830 1 C dyy 13 0.511963 1 C pz 20 0.478190 1 C dxz 78 -0.470414 4 H pz 9 -0.461899 1 C pz Vector 81 Occ=0.000000D+00 E= 4.031242D+00 MO Center= -7.4D-01, -3.3D-01, 2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.876234 1 C py 64 0.694300 3 H py 75 -0.694891 4 H pz 11 0.685307 1 C px 13 -0.663986 1 C pz 67 -0.646468 3 H py 78 0.623575 4 H pz 22 -0.484444 1 C dyz 19 0.464133 1 C dxy 28 0.425844 1 C dyz Vector 82 Occ=0.000000D+00 E= 4.068570D+00 MO Center= -7.2D-01, -2.1D-01, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.419709 1 C px 10 1.392560 1 C s 14 0.849572 1 C s 28 -0.810327 1 C dyz 63 0.639781 3 H px 73 0.640445 4 H px 66 -0.611867 3 H px 76 -0.612662 4 H px 7 -0.594877 1 C px 86 -0.594198 5 H px Vector 83 Occ=0.000000D+00 E= 4.148803D+00 MO Center= 5.2D-01, -2.2D-01, 1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -1.508705 6 H s 39 1.379926 2 O s 57 0.814947 2 O dyz 94 0.806758 6 H py 90 0.771354 6 H s 6 -0.752678 1 C s 60 0.671585 3 H s 70 0.671432 4 H s 95 -0.616009 6 H pz 56 -0.564543 2 O dyy Vector 84 Occ=0.000000D+00 E= 4.311492D+00 MO Center= -6.8D-01, 3.6D-02, -2.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.822981 1 C s 40 1.082196 2 O px 81 -1.022202 5 H s 39 -1.006117 2 O s 6 0.954487 1 C s 27 0.865941 1 C dyy 29 0.849036 1 C dzz 61 -0.825521 3 H s 71 -0.824994 4 H s 24 0.740674 1 C dxx Vector 85 Occ=0.000000D+00 E= 4.935255D+00 MO Center= -8.7D-01, -2.1D-01, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.042287 1 C pz 65 0.811022 3 H pz 8 0.794102 1 C py 20 -0.778116 1 C dxz 74 0.763297 4 H py 60 -0.684947 3 H s 70 0.684168 4 H s 19 -0.593096 1 C dxy 21 -0.570847 1 C dyy 23 0.570895 1 C dzz Vector 86 Occ=0.000000D+00 E= 4.959156D+00 MO Center= 7.2D-01, 3.4D-02, -2.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.223157 2 O pz 34 -0.993883 2 O pz 37 0.933100 2 O py 42 -0.843490 2 O pz 33 -0.758203 2 O py 41 -0.643383 2 O py 62 0.352460 3 H s 72 -0.352521 4 H s 46 0.343141 2 O pz 17 -0.339957 1 C pz Vector 87 Occ=0.000000D+00 E= 4.984960D+00 MO Center= -8.7D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.228606 1 C py 22 -1.160380 1 C dyz 80 -1.072342 5 H s 9 -0.936391 1 C pz 84 0.786795 5 H py 19 -0.755265 1 C dxy 85 -0.600297 5 H pz 60 0.583971 3 H s 70 0.584636 4 H s 20 0.575461 1 C dxz Vector 88 Occ=0.000000D+00 E= 5.410463D+00 MO Center= 4.8D-01, -1.1D-02, 8.5D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.213976 1 C s 36 1.219305 2 O px 7 1.146889 1 C px 32 -0.916801 2 O px 37 0.871043 2 O py 90 0.680186 6 H s 38 -0.664449 2 O pz 53 -0.652600 2 O dxx 24 0.590282 1 C dxx 33 -0.591173 2 O py Vector 89 Occ=0.000000D+00 E= 5.907111D+00 MO Center= 7.1D-01, -9.9D-02, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 1.444145 6 H s 37 1.257851 2 O py 36 -1.121351 2 O px 57 1.062413 2 O dyz 38 -0.959512 2 O pz 33 -0.753116 2 O py 32 0.730390 2 O px 7 -0.705203 1 C px 54 0.692893 2 O dxy 94 0.674936 6 H py Vector 90 Occ=0.000000D+00 E= 6.849904D+00 MO Center= 7.6D-01, 4.2D-02, -3.2D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.950175 2 O dyy 52 -0.950225 2 O dzz 56 -0.573599 2 O dyy 58 0.573780 2 O dzz 51 0.520291 2 O dyz 60 0.317262 3 H s 70 -0.317248 4 H s 57 -0.314153 2 O dyz 27 0.261104 1 C dyy 29 -0.260829 1 C dzz Vector 91 Occ=0.000000D+00 E= 6.930848D+00 MO Center= 7.5D-01, 4.4D-02, -3.3D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.578181 2 O dxz 48 1.204192 2 O dxy 55 -1.044743 2 O dxz 54 -0.797194 2 O dxy 26 -0.505841 1 C dxz 25 -0.386084 1 C dxy 13 -0.346903 1 C pz 42 0.318602 2 O pz 12 -0.264619 1 C py 41 0.243306 2 O py Vector 92 Occ=0.000000D+00 E= 6.984045D+00 MO Center= 7.5D-01, 3.5D-02, -2.7D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.727962 2 O s 51 1.332116 2 O dyz 48 -1.151532 2 O dxy 90 -1.006046 6 H s 57 -0.887033 2 O dyz 49 0.878759 2 O dxz 54 0.828199 2 O dxy 41 -0.769799 2 O py 55 -0.631997 2 O dxz 42 0.587408 2 O pz Vector 93 Occ=0.000000D+00 E= 7.187025D+00 MO Center= 7.6D-01, 3.1D-02, -2.4D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.194553 2 O s 6 -1.552901 1 C s 40 -0.985144 2 O px 24 -0.963264 1 C dxx 47 -0.896966 2 O dxx 90 -0.878225 6 H s 48 0.847656 2 O dxy 51 0.822617 2 O dyz 58 -0.746914 2 O dzz 7 -0.657120 1 C px Vector 94 Occ=0.000000D+00 E= 7.395747D+00 MO Center= 7.7D-01, 4.6D-02, -3.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 1.820625 6 H s 40 -1.343742 2 O px 51 -1.177619 2 O dyz 57 1.112008 2 O dyz 6 -0.964676 1 C s 41 0.953548 2 O py 53 0.799797 2 O dxx 47 -0.794397 2 O dxx 48 -0.760651 2 O dxy 42 -0.727398 2 O pz Vector 95 Occ=0.000000D+00 E= 8.733915D+00 MO Center= -6.7D-01, 3.9D-02, -3.0D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.330973 1 C s 6 6.015653 1 C s 18 -3.204921 1 C dxx 21 -3.208903 1 C dyy 23 -3.209215 1 C dzz 27 -2.874737 1 C dyy 29 -2.876164 1 C dzz 24 -2.824713 1 C dxx 2 -1.819783 1 C s 43 -1.200296 2 O s Vector 96 Occ=0.000000D+00 E= 1.754164D+01 MO Center= 7.6D-01, 5.1D-02, -3.9D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.957498 2 O s 39 5.123416 2 O s 47 -3.301515 2 O dxx 50 -3.305351 2 O dyy 52 -3.311278 2 O dzz 53 -2.580669 2 O dxx 56 -2.538251 2 O dyy 58 -2.539519 2 O dzz 43 -2.204289 2 O s 31 -1.990241 2 O s Vector 97 Occ=0.000000D+00 E= 3.504804D+01 MO Center= -6.7D-01, 3.9D-02, -3.0D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.817863 1 C s 6 5.315476 1 C s 2 -4.514974 1 C s 27 -3.023053 1 C dyy 29 -3.020758 1 C dzz 24 -2.952820 1 C dxx 21 -2.757553 1 C dyy 23 -2.759170 1 C dzz 18 -2.736363 1 C dxx 1 2.541300 1 C s Vector 98 Occ=0.000000D+00 E= 6.651370D+01 MO Center= 7.6D-01, 5.0D-02, -3.8D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.460164 2 O s 39 4.934084 2 O s 31 -4.294149 2 O s 30 2.703544 2 O s 43 -2.330422 2 O s 52 -2.304464 2 O dzz 47 -2.292515 2 O dxx 50 -2.300441 2 O dyy 53 -2.297162 2 O dxx 56 -2.241285 2 O dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.918241D+01 MO Center= 7.6D-01, 4.2D-02, -3.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.552583 2 O s 31 0.463556 2 O s 39 0.027589 2 O s Vector 2 Occ=1.000000D+00 E=-1.026546D+01 MO Center= -6.6D-01, 3.8D-02, -2.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565061 1 C s 2 0.453347 1 C s 10 0.068386 1 C s 6 0.030065 1 C s Vector 3 Occ=1.000000D+00 E=-1.082421D+00 MO Center= 5.8D-01, -5.1D-02, 3.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.520530 2 O s 39 0.334140 2 O s 31 -0.175217 2 O s 6 0.123157 1 C s 30 -0.113641 2 O s 89 0.084750 6 H s 10 0.070593 1 C s 7 0.067574 1 C px 2 -0.058688 1 C s 90 0.051465 6 H s Vector 4 Occ=1.000000D+00 E=-7.506844D-01 MO Center= -4.8D-01, 1.9D-02, -1.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.394981 1 C s 10 0.237922 1 C s 35 -0.155492 2 O s 2 -0.149034 1 C s 39 -0.149236 2 O s 36 -0.124446 2 O px 80 0.100682 5 H s 1 -0.098996 1 C s 60 0.095042 3 H s 70 0.094982 4 H s Vector 5 Occ=1.000000D+00 E=-5.809860D-01 MO Center= 1.5D-01, -1.2D-01, 9.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.188390 2 O py 36 0.171289 2 O px 7 -0.152300 1 C px 90 0.152674 6 H s 38 0.143555 2 O pz 41 -0.136359 2 O py 33 -0.131129 2 O py 89 0.128253 6 H s 40 0.122865 2 O px 32 0.115411 2 O px Vector 6 Occ=1.000000D+00 E=-5.088926D-01 MO Center= -4.5D-01, -9.4D-02, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.205999 1 C pz 8 0.158840 1 C py 60 0.156064 3 H s 70 -0.155812 4 H s 38 0.152279 2 O pz 5 0.146043 1 C pz 13 0.134477 1 C pz 42 0.132631 2 O pz 59 0.120468 3 H s 69 -0.120644 4 H s Vector 7 Occ=1.000000D+00 E=-5.040115D-01 MO Center= -1.3D-01, 2.5D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.246079 2 O px 40 0.204980 2 O px 80 0.173189 5 H s 32 0.167470 2 O px 7 -0.165641 1 C px 8 0.151518 1 C py 79 0.142416 5 H s 39 0.128305 2 O s 9 -0.118292 1 C pz 3 -0.114954 1 C px Vector 8 Occ=1.000000D+00 E=-4.186613D-01 MO Center= 4.9D-02, 1.2D-01, -9.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.212566 2 O s 37 0.204550 2 O py 41 0.180687 2 O py 80 -0.165281 5 H s 38 -0.155899 2 O pz 33 0.143604 2 O py 8 -0.142173 1 C py 42 -0.138024 2 O pz 36 0.136965 2 O px 43 0.136398 2 O s Vector 9 Occ=1.000000D+00 E=-3.566246D-01 MO Center= 2.9D-01, -4.0D-02, 3.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.299794 2 O pz 38 0.296766 2 O pz 41 0.228411 2 O py 37 0.226296 2 O py 34 0.206869 2 O pz 33 0.157740 2 O py 60 -0.132252 3 H s 70 0.132208 4 H s 61 -0.126193 3 H s 46 0.124442 2 O pz Vector 10 Occ=1.000000D+00 E=-1.294737D-01 MO Center= 7.2D-01, -6.9D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.677678 6 H s 43 -0.534488 2 O s 39 -0.482785 2 O s 82 0.428370 5 H s 15 0.404051 1 C px 10 -0.398001 1 C s 92 0.399186 6 H s 14 -0.312259 1 C s 11 0.210889 1 C px 72 0.192531 4 H s Vector 11 Occ=0.000000D+00 E=-5.837546D-02 MO Center= -1.4D+00, 2.7D-01, -1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.533394 1 C s 82 -0.919902 5 H s 10 0.829821 1 C s 62 -0.726783 3 H s 72 -0.729732 4 H s 92 0.521413 6 H s 43 -0.517753 2 O s 91 0.366084 6 H s 39 -0.319195 2 O s 71 -0.222987 4 H s Vector 12 Occ=0.000000D+00 E=-3.417602D-02 MO Center= -6.1D-01, 3.6D-01, -2.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.189420 5 H s 15 0.805967 1 C px 10 0.582171 1 C s 14 0.491824 1 C s 72 -0.488375 4 H s 43 -0.420434 2 O s 62 -0.417712 3 H s 92 -0.389797 6 H s 91 -0.364586 6 H s 44 0.311698 2 O px Vector 13 Occ=0.000000D+00 E=-2.716961D-02 MO Center= -8.8D-01, -3.0D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.564415 3 H s 72 -1.498248 4 H s 13 -0.160393 1 C pz 46 0.132437 2 O pz 12 -0.110930 1 C py 9 -0.106065 1 C pz 16 0.094324 1 C py 45 0.086912 2 O py 5 -0.081334 1 C pz 8 -0.077504 1 C py Vector 14 Occ=0.000000D+00 E= 3.479232D-03 MO Center= -7.6D-01, 2.2D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.528408 5 H s 62 -2.312234 3 H s 72 -2.232905 4 H s 16 -1.509758 1 C py 15 -1.459542 1 C px 92 1.326905 6 H s 17 1.210339 1 C pz 91 1.058033 6 H s 81 0.620046 5 H s 14 -0.601485 1 C s Vector 15 Occ=0.000000D+00 E= 1.171590D-02 MO Center= 4.0D-01, -5.4D-01, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.547926 5 H s 16 -2.333526 1 C py 17 2.077121 1 C pz 92 -2.057393 6 H s 62 -1.645431 3 H s 43 -1.615934 2 O s 15 1.325335 1 C px 81 1.327030 5 H s 14 1.168066 1 C s 72 -1.134464 4 H s Vector 16 Occ=0.000000D+00 E= 1.909262D-02 MO Center= -9.2D-01, 1.8D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -4.634983 4 H s 62 4.395486 3 H s 17 -2.923894 1 C pz 16 -2.500350 1 C py 71 -1.461533 4 H s 61 1.388836 3 H s 13 -0.439052 1 C pz 12 -0.371800 1 C py 46 0.324835 2 O pz 45 0.320151 2 O py Vector 17 Occ=0.000000D+00 E= 6.270959D-02 MO Center= -1.4D+00, -1.8D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.585913 1 C s 82 -4.065426 5 H s 62 -2.880796 3 H s 72 -2.846046 4 H s 43 -1.417272 2 O s 81 -1.331635 5 H s 15 -1.244649 1 C px 61 -0.707251 3 H s 71 -0.702709 4 H s 16 0.679934 1 C py Vector 18 Occ=0.000000D+00 E= 8.372428D-02 MO Center= 4.6D-01, 3.1D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.443009 1 C s 10 3.653366 1 C s 43 -2.863558 2 O s 44 1.604515 2 O px 45 1.527519 2 O py 72 -1.190385 4 H s 46 -1.180514 2 O pz 16 -1.166051 1 C py 61 -1.159757 3 H s 71 -1.124528 4 H s Vector 19 Occ=0.000000D+00 E= 9.440023D-02 MO Center= 5.0D-01, -4.9D-01, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.842809 6 H s 10 2.818425 1 C s 92 -2.088369 6 H s 14 -1.726672 1 C s 81 -1.416196 5 H s 43 -1.249419 2 O s 82 1.171375 5 H s 39 -1.095705 2 O s 72 0.861086 4 H s 62 0.830199 3 H s Vector 20 Occ=0.000000D+00 E= 1.010221D-01 MO Center= 2.6D-02, -7.2D-02, 6.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.429919 4 H s 61 1.401987 3 H s 62 -1.370499 3 H s 72 1.311983 4 H s 46 1.267034 2 O pz 13 -1.167515 1 C pz 45 1.001871 2 O py 12 -0.895412 1 C py 60 0.461083 3 H s 70 -0.462482 4 H s Vector 21 Occ=0.000000D+00 E= 1.168113D-01 MO Center= -1.2D+00, 5.0D-01, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 5.047425 5 H s 72 -3.158629 4 H s 62 -3.139716 3 H s 14 2.795776 1 C s 81 -2.224852 5 H s 16 -2.131565 1 C py 17 1.625227 1 C pz 10 1.161160 1 C s 12 1.021542 1 C py 91 -0.985224 6 H s Vector 22 Occ=0.000000D+00 E= 1.204323D-01 MO Center= 4.0D-01, 2.6D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.164326 6 H s 43 -3.784699 2 O s 82 -2.069484 5 H s 45 1.868670 2 O py 44 -1.476397 2 O px 46 -1.444961 2 O pz 39 1.309747 2 O s 81 -1.297637 5 H s 11 -1.250226 1 C px 72 1.064173 4 H s Vector 23 Occ=0.000000D+00 E= 1.243785D-01 MO Center= -9.3D-01, -4.8D-01, 3.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 4.679881 3 H s 72 -4.637960 4 H s 17 -2.314536 1 C pz 16 -1.723109 1 C py 61 -1.515816 3 H s 71 1.453328 4 H s 46 0.926735 2 O pz 45 0.721847 2 O py 13 0.672523 1 C pz 12 0.511027 1 C py Vector 24 Occ=0.000000D+00 E= 1.535621D-01 MO Center= 8.5D-02, -3.6D-01, 2.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.636902 1 C s 10 3.525716 1 C s 91 -3.430766 6 H s 61 -3.316759 3 H s 71 -3.332878 4 H s 43 2.518618 2 O s 92 -1.875302 6 H s 45 -1.802122 2 O py 11 -1.681206 1 C px 81 -1.597264 5 H s Vector 25 Occ=0.000000D+00 E= 1.819658D-01 MO Center= -2.2D-01, 1.1D-02, -9.1D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.216614 2 O s 14 2.904945 1 C s 15 -2.816323 1 C px 92 2.371986 6 H s 44 -2.328292 2 O px 81 -2.226676 5 H s 62 -1.996739 3 H s 72 -1.980704 4 H s 61 -1.632981 3 H s 71 -1.629842 4 H s Vector 26 Occ=0.000000D+00 E= 2.383787D-01 MO Center= -1.1D-01, 2.4D-01, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.845584 1 C s 43 -11.694243 2 O s 10 9.656681 1 C s 82 -3.189630 5 H s 81 -2.746138 5 H s 44 2.573479 2 O px 61 -2.470770 3 H s 71 -2.468461 4 H s 62 -2.237776 3 H s 72 -2.225751 4 H s Vector 27 Occ=0.000000D+00 E= 3.376711D-01 MO Center= -7.4D-01, 2.2D-01, -1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.793453 1 C pz 61 -1.683759 3 H s 71 1.673822 4 H s 62 -1.394909 3 H s 72 1.391061 4 H s 16 1.335861 1 C py 60 1.200366 3 H s 70 -1.188675 4 H s 13 -0.863593 1 C pz 12 -0.646099 1 C py Vector 28 Occ=0.000000D+00 E= 3.450611D-01 MO Center= -6.6D-01, -3.3D-01, 2.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.278849 1 C py 82 -2.147671 5 H s 81 -2.100661 5 H s 17 -1.707642 1 C pz 10 1.470340 1 C s 80 1.399439 5 H s 14 -1.234610 1 C s 72 1.081767 4 H s 62 1.042199 3 H s 12 -1.004659 1 C py Vector 29 Occ=0.000000D+00 E= 4.401306D-01 MO Center= 3.2D-01, -2.5D-01, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.417318 1 C s 14 5.183549 1 C s 91 -4.752245 6 H s 61 -2.259606 3 H s 71 -2.264295 4 H s 6 -2.187719 1 C s 44 1.974818 2 O px 82 -1.919647 5 H s 11 1.833816 1 C px 90 1.707752 6 H s Vector 30 Occ=0.000000D+00 E= 4.568750D-01 MO Center= -6.8D-01, -1.6D-01, 1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.765453 1 C s 10 7.537906 1 C s 43 -6.406270 2 O s 11 4.421749 1 C px 39 -3.228254 2 O s 6 -2.201283 1 C s 44 2.194536 2 O px 91 2.132552 6 H s 62 -1.589252 3 H s 72 -1.594071 4 H s Vector 31 Occ=0.000000D+00 E= 4.644276D-01 MO Center= -9.4D-01, 1.6D-01, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 21.104183 1 C s 6 -6.523336 1 C s 43 -5.416445 2 O s 24 -3.622758 1 C dxx 29 -3.374624 1 C dzz 27 -3.355656 1 C dyy 61 -3.020465 3 H s 71 -3.019504 4 H s 81 -2.867383 5 H s 14 2.063258 1 C s Vector 32 Occ=0.000000D+00 E= 4.766497D-01 MO Center= -1.1D+00, -1.4D-01, 1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.823857 3 H s 72 -2.805191 4 H s 13 2.152342 1 C pz 61 -2.027240 3 H s 71 2.029080 4 H s 12 1.621094 1 C py 17 -1.443722 1 C pz 16 -1.083095 1 C py 26 -0.811721 1 C dxz 60 -0.682604 3 H s Vector 33 Occ=0.000000D+00 E= 5.016267D-01 MO Center= -3.8D-01, -4.3D-02, 2.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.124580 5 H s 91 -2.916583 6 H s 12 2.707215 1 C py 81 -2.234501 5 H s 13 -2.040177 1 C pz 72 -1.864674 4 H s 62 -1.833115 3 H s 16 -1.401874 1 C py 71 1.379939 4 H s 61 1.348938 3 H s Vector 34 Occ=0.000000D+00 E= 5.150531D-01 MO Center= -5.5D-01, -1.6D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.742792 1 C s 71 -2.677229 4 H s 10 2.556021 1 C s 13 -2.551596 1 C pz 62 -1.548770 3 H s 81 -1.345651 5 H s 12 -1.197130 1 C py 60 1.186640 3 H s 6 -0.815114 1 C s 29 -0.813153 1 C dzz Vector 35 Occ=0.000000D+00 E= 5.151490D-01 MO Center= -4.5D-01, -5.6D-02, 3.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.383927 1 C s 10 4.088508 1 C s 61 -2.702295 3 H s 81 -2.144556 5 H s 12 1.785036 1 C py 72 -1.338168 4 H s 6 -1.305386 1 C s 70 1.054367 4 H s 27 -0.890737 1 C dyy 13 0.825345 1 C pz Vector 36 Occ=0.000000D+00 E= 5.657723D-01 MO Center= -5.5D-01, 9.5D-02, -7.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.692651 1 C s 14 -6.262519 1 C s 6 -2.906458 1 C s 43 -2.536372 2 O s 11 1.981233 1 C px 71 1.853712 4 H s 61 1.844476 3 H s 27 -1.727961 1 C dyy 29 -1.718606 1 C dzz 39 -1.604227 2 O s Vector 37 Occ=0.000000D+00 E= 6.034261D-01 MO Center= 7.9D-01, -4.5D-01, 3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.903538 6 H pz 97 0.686574 6 H py 72 0.451142 4 H s 62 -0.442504 3 H s 60 -0.436722 3 H s 70 0.430917 4 H s 27 -0.397238 1 C dyy 17 0.384452 1 C pz 29 0.385511 1 C dzz 46 -0.342122 2 O pz Vector 38 Occ=0.000000D+00 E= 7.178056D-01 MO Center= 3.9D-01, -1.9D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.560733 1 C s 43 -2.348163 2 O s 39 2.214808 2 O s 90 -1.778728 6 H s 6 -1.768882 1 C s 41 -1.599359 2 O py 91 1.528025 6 H s 80 1.471419 5 H s 45 1.459865 2 O py 42 1.222676 2 O pz Vector 39 Occ=0.000000D+00 E= 7.750157D-01 MO Center= -1.1D+00, 2.4D-02, -1.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.763714 3 H py 78 0.707575 4 H pz 88 -0.591447 5 H pz 87 -0.450443 5 H py 77 -0.307918 4 H py 70 0.177062 4 H s 60 -0.170001 3 H s 13 0.128498 1 C pz 12 0.109988 1 C py 68 -0.107558 3 H pz Vector 40 Occ=0.000000D+00 E= 8.550865D-01 MO Center= 6.0D-03, 5.0D-02, -3.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.446055 2 O s 90 -2.924969 6 H s 41 -2.115756 2 O py 43 -1.760561 2 O s 42 1.615717 2 O pz 97 -1.181435 6 H py 80 1.037460 5 H s 28 1.011476 1 C dyz 98 0.901534 6 H pz 45 0.776838 2 O py Vector 41 Occ=0.000000D+00 E= 8.976745D-01 MO Center= 9.8D-01, 8.2D-02, -6.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.392152 1 C s 10 5.146894 1 C s 43 -4.946940 2 O s 40 3.015589 2 O px 11 2.305232 1 C px 61 -1.174966 3 H s 81 -1.178479 5 H s 71 -1.171228 4 H s 82 -1.077586 5 H s 39 1.007043 2 O s Vector 42 Occ=0.000000D+00 E= 9.255519D-01 MO Center= -6.2D-01, -1.6D-02, 1.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.493635 1 C pz 12 1.141283 1 C py 66 -0.671875 3 H px 76 0.671592 4 H px 70 0.623348 4 H s 60 -0.615906 3 H s 88 -0.584681 5 H pz 61 -0.482509 3 H s 71 0.483228 4 H s 78 -0.477203 4 H pz Vector 43 Occ=0.000000D+00 E= 9.610164D-01 MO Center= 1.1D-01, 2.1D-01, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.975626 2 O s 43 -5.834938 2 O s 14 4.003611 1 C s 35 -2.518067 2 O s 40 -1.944250 2 O px 91 1.503404 6 H s 24 -1.383341 1 C dxx 44 1.226668 2 O px 53 -1.211467 2 O dxx 56 -1.214132 2 O dyy Vector 44 Occ=0.000000D+00 E= 9.831066D-01 MO Center= 6.3D-02, 1.0D-02, -1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.789161 1 C dxz 25 1.362662 1 C dxy 42 -1.333901 2 O pz 60 1.284279 3 H s 70 -1.280128 4 H s 41 -1.021222 2 O py 27 0.688912 1 C dyy 29 -0.690939 1 C dzz 61 -0.680491 3 H s 71 0.678188 4 H s Vector 45 Occ=0.000000D+00 E= 1.022876D+00 MO Center= 6.1D-02, -6.5D-03, 1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.424531 3 H s 70 1.418298 4 H s 13 1.321919 1 C pz 72 -1.145128 4 H s 17 -1.138083 1 C pz 62 1.135199 3 H s 42 -1.081223 2 O pz 12 1.033678 1 C py 29 1.011282 1 C dzz 27 -0.990065 1 C dyy Vector 46 Occ=0.000000D+00 E= 1.032566D+00 MO Center= -7.0D-01, 1.1D-01, -9.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.661565 2 O s 11 -3.286633 1 C px 40 -2.071147 2 O px 35 -1.329756 2 O s 86 1.312315 5 H px 12 -1.047806 1 C py 6 -0.939263 1 C s 10 -0.900567 1 C s 13 0.836644 1 C pz 76 0.808856 4 H px Vector 47 Occ=0.000000D+00 E= 1.062316D+00 MO Center= -4.2D-01, 1.1D-01, -8.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.882170 2 O s 80 -2.420074 5 H s 90 -2.314950 6 H s 12 2.237028 1 C py 41 -2.138470 2 O py 28 -1.877165 1 C dyz 13 -1.703335 1 C pz 82 1.647552 5 H s 42 1.631797 2 O pz 16 -1.230006 1 C py Vector 48 Occ=0.000000D+00 E= 1.123323D+00 MO Center= -6.3D-01, -2.7D-01, 2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.483752 1 C s 43 -2.411790 2 O s 14 1.960475 1 C s 12 1.652705 1 C py 81 -1.420811 5 H s 24 1.342737 1 C dxx 40 1.329530 2 O px 13 -1.263214 1 C pz 27 -1.207335 1 C dyy 29 -1.090559 1 C dzz Vector 49 Occ=0.000000D+00 E= 1.157929D+00 MO Center= -2.6D-01, -7.7D-02, 6.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.251394 1 C s 14 4.811575 1 C s 43 -4.360766 2 O s 11 3.771864 1 C px 6 -2.296405 1 C s 29 -2.015093 1 C dzz 39 -1.961916 2 O s 27 -1.949017 1 C dyy 44 1.497790 2 O px 80 1.263400 5 H s Vector 50 Occ=0.000000D+00 E= 1.200065D+00 MO Center= -6.0D-01, 1.3D-01, -9.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.552242 1 C dxz 13 -1.298708 1 C pz 88 1.218317 5 H pz 25 1.174832 1 C dxy 27 -1.172848 1 C dyy 29 1.164019 1 C dzz 12 -0.989259 1 C py 87 0.933649 5 H py 67 0.766193 3 H py 78 0.736143 4 H pz Vector 51 Occ=0.000000D+00 E= 1.248544D+00 MO Center= -1.9D-01, -5.4D-02, 4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.266261 1 C s 91 -2.651776 6 H s 28 2.149933 1 C dyz 25 -2.127222 1 C dxy 14 1.853443 1 C s 26 1.625622 1 C dxz 90 1.440826 6 H s 39 -1.346803 2 O s 41 1.327263 2 O py 6 -1.304313 1 C s Vector 52 Occ=0.000000D+00 E= 1.317340D+00 MO Center= -1.4D-01, -2.1D-01, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.872210 1 C s 39 2.768152 2 O s 6 -2.512260 1 C s 80 2.463025 5 H s 12 -2.229953 1 C py 29 -1.960001 1 C dzz 27 -1.891125 1 C dyy 13 1.749489 1 C pz 25 1.687912 1 C dxy 61 -1.677435 3 H s Vector 53 Occ=0.000000D+00 E= 1.347321D+00 MO Center= -8.9D-01, -2.1D-01, 1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.550301 3 H s 70 -3.548017 4 H s 13 -3.162253 1 C pz 12 -2.449566 1 C py 71 -2.205545 4 H s 61 2.181121 3 H s 26 2.040735 1 C dxz 68 -2.044732 3 H pz 77 -1.947505 4 H py 9 -1.704100 1 C pz Vector 54 Occ=0.000000D+00 E= 1.364747D+00 MO Center= -3.7D-01, 1.7D-01, -1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.797605 1 C s 28 -3.095123 1 C dyz 80 -3.092331 5 H s 6 -2.574987 1 C s 39 2.356524 2 O s 29 -2.327994 1 C dzz 60 2.317161 3 H s 70 2.311586 4 H s 12 2.139637 1 C py 81 -2.126537 5 H s Vector 55 Occ=0.000000D+00 E= 1.415281D+00 MO Center= -3.4D-01, -1.8D-02, 1.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.236905 1 C s 6 -9.561893 1 C s 27 -6.827983 1 C dyy 29 -6.681050 1 C dzz 24 -5.927835 1 C dxx 43 -4.393366 2 O s 80 3.574179 5 H s 60 3.190676 3 H s 70 3.204946 4 H s 11 2.077377 1 C px Vector 56 Occ=0.000000D+00 E= 1.443010D+00 MO Center= -1.0D+00, -2.7D-02, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.868329 1 C s 14 2.423783 1 C s 61 -2.391434 3 H s 71 -2.392638 4 H s 81 -2.358914 5 H s 11 -1.806497 1 C px 24 -1.804705 1 C dxx 60 -1.692288 3 H s 70 -1.693987 4 H s 80 -1.430463 5 H s Vector 57 Occ=0.000000D+00 E= 1.751630D+00 MO Center= 6.5D-01, -4.1D-02, 3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.018013 3 H s 70 1.020690 4 H s 56 0.973031 2 O dyy 58 -0.972230 2 O dzz 27 -0.761248 1 C dyy 29 0.755321 1 C dzz 13 0.694781 1 C pz 98 0.608729 6 H pz 57 0.530605 2 O dyz 12 0.527630 1 C py Vector 58 Occ=0.000000D+00 E= 1.912407D+00 MO Center= 4.3D-01, -2.2D-02, 1.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.607117 2 O s 25 2.306593 1 C dxy 26 -1.792693 1 C dxz 90 -1.649770 6 H s 41 -1.605314 2 O py 57 -1.352043 2 O dyz 54 1.345133 2 O dxy 42 1.237484 2 O pz 80 1.183051 5 H s 10 1.135643 1 C s Vector 59 Occ=0.000000D+00 E= 1.919144D+00 MO Center= 2.7D-01, 5.5D-02, -4.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.449532 1 C dxz 25 1.901586 1 C dxy 55 1.706404 2 O dxz 54 1.320221 2 O dxy 42 -0.847818 2 O pz 70 -0.692116 4 H s 60 0.688343 3 H s 41 -0.670416 2 O py 77 -0.555863 4 H py 68 -0.532641 3 H pz Vector 60 Occ=0.000000D+00 E= 2.099591D+00 MO Center= 3.9D-01, -7.4D-02, 5.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.143775 2 O s 40 -2.736327 2 O px 6 -1.778479 1 C s 90 1.752653 6 H s 11 -1.740794 1 C px 24 -1.696384 1 C dxx 14 -1.476523 1 C s 56 -1.228379 2 O dyy 58 -1.223919 2 O dzz 35 -1.093866 2 O s Vector 61 Occ=0.000000D+00 E= 2.176016D+00 MO Center= 6.2D-01, -4.7D-02, 3.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.302082 2 O s 90 -6.880662 6 H s 41 -2.879114 2 O py 42 2.197023 2 O pz 97 -2.131320 6 H py 57 -2.073483 2 O dyz 6 -1.681473 1 C s 98 1.625045 6 H pz 10 1.489137 1 C s 43 -1.477021 2 O s Vector 62 Occ=0.000000D+00 E= 2.472670D+00 MO Center= -9.4D-01, -2.4D-01, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.640075 3 H s 70 -2.635278 4 H s 13 -1.146461 1 C pz 59 -1.117699 3 H s 69 1.114806 4 H s 68 -0.878389 3 H pz 12 -0.867603 1 C py 77 -0.829289 4 H py 9 -0.693045 1 C pz 17 0.626056 1 C pz Vector 63 Occ=0.000000D+00 E= 2.483950D+00 MO Center= 8.4D-02, 7.9D-03, -8.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.398041 5 H s 39 2.085827 2 O s 10 1.576589 1 C s 14 1.299346 1 C s 40 1.218604 2 O px 53 -1.106555 2 O dxx 90 -1.111337 6 H s 57 -1.064349 2 O dyz 41 -0.993413 2 O py 12 -0.925950 1 C py Vector 64 Occ=0.000000D+00 E= 2.653029D+00 MO Center= -1.7D-01, 1.7D-01, -1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.609883 5 H s 90 -2.407120 6 H s 10 -1.489304 1 C s 14 -1.458566 1 C s 43 1.309291 2 O s 6 -1.268173 1 C s 12 -1.257494 1 C py 79 -1.192295 5 H s 87 -1.018186 5 H py 53 1.013042 2 O dxx Vector 65 Occ=0.000000D+00 E= 2.853107D+00 MO Center= -8.4D-01, -1.8D-01, 1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -4.672587 3 H s 70 -4.670251 4 H s 6 4.596924 1 C s 14 -4.069698 1 C s 39 -3.420275 2 O s 80 -3.171847 5 H s 24 2.629095 1 C dxx 29 2.366851 1 C dzz 27 2.340189 1 C dyy 43 1.646241 2 O s Vector 66 Occ=0.000000D+00 E= 3.009450D+00 MO Center= 2.1D-01, 1.1D-01, -8.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.240714 2 O s 43 -4.122449 2 O s 80 2.843307 5 H s 14 2.774185 1 C s 10 2.078032 1 C s 56 -1.979003 2 O dyy 6 -1.913316 1 C s 58 -1.885551 2 O dzz 53 -1.548788 2 O dxx 91 1.406352 6 H s Vector 67 Occ=0.000000D+00 E= 3.067757D+00 MO Center= -7.9D-01, -1.1D-01, 8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.894253 3 H s 70 -1.894672 4 H s 13 -1.039490 1 C pz 26 0.860161 1 C dxz 12 -0.793191 1 C py 27 0.739023 1 C dyy 29 -0.738459 1 C dzz 25 0.655785 1 C dxy 20 -0.647058 1 C dxz 9 -0.627920 1 C pz Vector 68 Occ=0.000000D+00 E= 3.137587D+00 MO Center= -4.8D-01, 1.1D-01, -8.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.259479 2 O s 10 1.574407 1 C s 43 -1.427834 2 O s 28 -1.270753 1 C dyz 90 -1.178570 6 H s 14 0.957223 1 C s 60 0.956960 3 H s 70 0.958452 4 H s 80 -0.944003 5 H s 6 -0.900965 1 C s Vector 69 Occ=0.000000D+00 E= 3.216496D+00 MO Center= -7.0D-01, 1.5D-02, -1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.301221 1 C dxz 20 -1.114228 1 C dxz 25 0.991540 1 C dxy 19 -0.849131 1 C dxy 27 -0.663290 1 C dyy 29 0.664144 1 C dzz 21 0.478304 1 C dyy 23 -0.478294 1 C dzz 28 -0.362967 1 C dyz 42 -0.354982 2 O pz Vector 70 Occ=0.000000D+00 E= 3.294773D+00 MO Center= -6.4D-01, 2.5D-02, -1.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.750416 1 C dyz 25 -1.242614 1 C dxy 90 1.216122 6 H s 19 1.042493 1 C dxy 22 -1.045474 1 C dyz 26 0.946697 1 C dxz 39 -0.900432 2 O s 41 0.860546 2 O py 20 -0.794332 1 C dxz 80 0.759565 5 H s Vector 71 Occ=0.000000D+00 E= 3.360871D+00 MO Center= -5.2D-01, 1.5D-02, -1.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.736322 2 O s 10 -2.980756 1 C s 11 -2.668281 1 C px 7 -2.363592 1 C px 6 2.349248 1 C s 80 -2.052443 5 H s 27 1.950347 1 C dyy 60 -1.901257 3 H s 70 -1.900219 4 H s 29 1.868581 1 C dzz Vector 72 Occ=0.000000D+00 E= 3.467266D+00 MO Center= -7.2D-01, -1.9D-02, 1.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.349953 3 H s 70 -3.348155 4 H s 9 -2.831984 1 C pz 8 -2.156343 1 C py 13 -1.987588 1 C pz 12 -1.513064 1 C py 26 1.497071 1 C dxz 68 -1.470112 3 H pz 77 -1.433791 4 H py 25 1.139576 1 C dxy Vector 73 Occ=0.000000D+00 E= 3.485398D+00 MO Center= -5.9D-01, 2.3D-02, -1.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.034257 5 H s 8 -2.616255 1 C py 60 -2.061092 3 H s 70 -2.065432 4 H s 9 1.991904 1 C pz 28 1.752098 1 C dyz 12 -1.664827 1 C py 25 1.594500 1 C dxy 13 1.267752 1 C pz 26 -1.214331 1 C dxz Vector 74 Occ=0.000000D+00 E= 3.574046D+00 MO Center= -2.9D-01, 4.8D-02, -3.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.295335 1 C px 80 2.042203 5 H s 39 -1.663623 2 O s 40 1.536946 2 O px 53 -1.022181 2 O dxx 90 0.921714 6 H s 11 0.912871 1 C px 87 -0.877173 5 H py 14 -0.868070 1 C s 28 0.861753 1 C dyz Vector 75 Occ=0.000000D+00 E= 3.710396D+00 MO Center= -9.0D-01, 4.3D-02, -3.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.669845 3 H py 75 0.625195 4 H pz 85 -0.600813 5 H pz 67 -0.511831 3 H py 78 -0.491951 4 H pz 84 -0.458205 5 H py 88 0.414760 5 H pz 87 0.316123 5 H py 95 -0.272910 6 H pz 74 -0.254719 4 H py Vector 76 Occ=0.000000D+00 E= 3.756936D+00 MO Center= 7.2D-01, -5.7D-01, 4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.905576 6 H pz 94 0.691876 6 H py 98 -0.516311 6 H pz 70 0.455904 4 H s 60 -0.453196 3 H s 97 -0.395128 6 H py 27 -0.392556 1 C dyy 29 0.392042 1 C dzz 13 0.372237 1 C pz 62 0.353046 3 H s Vector 77 Occ=0.000000D+00 E= 3.855970D+00 MO Center= -9.2D-01, -2.9D-01, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.753303 1 C dxz 63 0.737802 3 H px 73 -0.723310 4 H px 9 -0.635864 1 C pz 70 -0.615237 4 H s 60 0.601054 3 H s 25 0.546283 1 C dxy 68 -0.540270 3 H pz 20 -0.486448 1 C dxz 77 -0.485537 4 H py Vector 78 Occ=0.000000D+00 E= 3.861911D+00 MO Center= -5.4D-01, 1.9D-01, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.880300 1 C dxy 83 0.807888 5 H px 12 0.802643 1 C py 86 -0.793888 5 H px 43 -0.714223 2 O s 26 -0.647246 1 C dxz 13 -0.609306 1 C pz 19 -0.570779 1 C dxy 61 0.479091 3 H s 71 0.481092 4 H s Vector 79 Occ=0.000000D+00 E= 3.985377D+00 MO Center= 2.6D-01, -3.2D-01, 2.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.279796 5 H s 39 -1.111077 2 O s 28 1.038154 1 C dyz 93 -0.972659 6 H px 8 -0.941062 1 C py 9 0.720100 1 C pz 90 0.713586 6 H s 10 0.611997 1 C s 12 -0.581398 1 C py 41 0.580988 2 O py Vector 80 Occ=0.000000D+00 E= 4.019674D+00 MO Center= -9.4D-01, 3.4D-01, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.741086 5 H pz 88 -0.709424 5 H pz 84 0.566123 5 H py 29 -0.546845 1 C dzz 27 0.543841 1 C dyy 87 -0.543039 5 H py 13 0.507976 1 C pz 20 0.483232 1 C dxz 78 -0.470095 4 H pz 9 -0.463767 1 C pz Vector 81 Occ=0.000000D+00 E= 4.032205D+00 MO Center= -7.4D-01, -3.3D-01, 2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.870985 1 C py 11 0.693407 1 C px 64 0.690750 3 H py 75 -0.692142 4 H pz 13 -0.659924 1 C pz 67 -0.644430 3 H py 78 0.622422 4 H pz 22 -0.486471 1 C dyz 19 0.469764 1 C dxy 28 0.427202 1 C dyz Vector 82 Occ=0.000000D+00 E= 4.069791D+00 MO Center= -7.3D-01, -2.0D-01, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.431350 1 C px 10 1.390751 1 C s 14 0.837011 1 C s 28 -0.806954 1 C dyz 63 0.639171 3 H px 73 0.639812 4 H px 66 -0.613632 3 H px 76 -0.614376 4 H px 7 -0.599928 1 C px 86 -0.597876 5 H px Vector 83 Occ=0.000000D+00 E= 4.150876D+00 MO Center= 5.4D-01, -2.3D-01, 1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.515394 6 H s 39 -1.372174 2 O s 57 -0.817189 2 O dyz 94 -0.809430 6 H py 90 -0.772529 6 H s 6 0.750689 1 C s 60 -0.667690 3 H s 70 -0.667528 4 H s 95 0.618041 6 H pz 56 0.563954 2 O dyy Vector 84 Occ=0.000000D+00 E= 4.313906D+00 MO Center= -6.8D-01, 3.6D-02, -2.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.824898 1 C s 40 1.083631 2 O px 81 -1.022283 5 H s 39 -1.012887 2 O s 6 0.955971 1 C s 27 0.868213 1 C dyy 29 0.850938 1 C dzz 61 -0.825551 3 H s 71 -0.825011 4 H s 24 0.741265 1 C dxx Vector 85 Occ=0.000000D+00 E= 4.938191D+00 MO Center= -8.6D-01, -2.1D-01, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.038862 1 C pz 65 0.807741 3 H pz 8 0.791598 1 C py 20 -0.775825 1 C dxz 74 0.760261 4 H py 60 -0.679787 3 H s 70 0.679099 4 H s 19 -0.591422 1 C dxy 21 -0.569965 1 C dyy 23 0.570006 1 C dzz Vector 86 Occ=0.000000D+00 E= 4.960407D+00 MO Center= 7.1D-01, 3.3D-02, -2.5D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.219623 2 O pz 34 -0.990948 2 O pz 37 0.930394 2 O py 42 -0.842515 2 O pz 33 -0.755957 2 O py 41 -0.642648 2 O py 62 0.348283 3 H s 72 -0.348342 4 H s 46 0.342900 2 O pz 17 -0.339434 1 C pz Vector 87 Occ=0.000000D+00 E= 4.988117D+00 MO Center= -8.7D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.227454 1 C py 22 -1.162305 1 C dyz 80 -1.070026 5 H s 9 -0.935586 1 C pz 84 0.786471 5 H py 19 -0.755202 1 C dxy 85 -0.600043 5 H pz 60 0.583809 3 H s 70 0.584413 4 H s 20 0.575466 1 C dxz Vector 88 Occ=0.000000D+00 E= 5.413875D+00 MO Center= 4.8D-01, -1.1D-02, 8.6D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.214077 1 C s 36 1.218735 2 O px 7 1.146484 1 C px 32 -0.916543 2 O px 37 0.871347 2 O py 90 0.680665 6 H s 38 -0.664671 2 O pz 53 -0.653193 2 O dxx 24 0.589891 1 C dxx 33 -0.591545 2 O py Vector 89 Occ=0.000000D+00 E= 5.908841D+00 MO Center= 7.1D-01, -9.9D-02, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 1.444917 6 H s 37 1.257609 2 O py 36 -1.121504 2 O px 57 1.062525 2 O dyz 38 -0.959328 2 O pz 33 -0.752878 2 O py 32 0.730410 2 O px 7 -0.706025 1 C px 54 0.692934 2 O dxy 94 0.675077 6 H py Vector 90 Occ=0.000000D+00 E= 6.852313D+00 MO Center= 7.6D-01, 4.2D-02, -3.2D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.948773 2 O dyy 52 -0.948826 2 O dzz 56 -0.572576 2 O dyy 58 0.572759 2 O dzz 51 0.519543 2 O dyz 57 -0.313606 2 O dyz 60 0.314867 3 H s 70 -0.314861 4 H s 27 0.259099 1 C dyy 29 -0.258821 1 C dzz Vector 91 Occ=0.000000D+00 E= 6.933920D+00 MO Center= 7.5D-01, 4.4D-02, -3.3D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.575820 2 O dxz 48 1.202399 2 O dxy 55 -1.042889 2 O dxz 54 -0.795782 2 O dxy 26 -0.504735 1 C dxz 25 -0.385249 1 C dxy 13 -0.348510 1 C pz 42 0.319833 2 O pz 12 -0.265843 1 C py 41 0.244272 2 O py Vector 92 Occ=0.000000D+00 E= 6.988106D+00 MO Center= 7.5D-01, 3.5D-02, -2.7D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.732191 2 O s 51 1.334535 2 O dyz 48 -1.149482 2 O dxy 90 -1.008556 6 H s 57 -0.888446 2 O dyz 49 0.877223 2 O dxz 54 0.826217 2 O dxy 41 -0.770819 2 O py 55 -0.630502 2 O dxz 42 0.588187 2 O pz Vector 93 Occ=0.000000D+00 E= 7.189356D+00 MO Center= 7.6D-01, 3.1D-02, -2.4D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.194580 2 O s 6 -1.548888 1 C s 40 -0.980431 2 O px 24 -0.961147 1 C dxx 47 -0.894332 2 O dxx 90 -0.882593 6 H s 48 0.851901 2 O dxy 51 0.824204 2 O dyz 58 -0.745420 2 O dzz 7 -0.655490 1 C px Vector 94 Occ=0.000000D+00 E= 7.398968D+00 MO Center= 7.7D-01, 4.6D-02, -3.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 1.816245 6 H s 40 -1.346971 2 O px 51 -1.173735 2 O dyz 57 1.109094 2 O dyz 6 -0.969712 1 C s 41 0.951425 2 O py 53 0.801772 2 O dxx 47 -0.797316 2 O dxx 48 -0.759078 2 O dxy 42 -0.725782 2 O pz Vector 95 Occ=0.000000D+00 E= 8.737258D+00 MO Center= -6.7D-01, 3.9D-02, -3.0D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.332365 1 C s 6 6.015538 1 C s 18 -3.204681 1 C dxx 21 -3.209037 1 C dyy 23 -3.209344 1 C dzz 27 -2.874820 1 C dyy 29 -2.876193 1 C dzz 24 -2.825257 1 C dxx 2 -1.819835 1 C s 43 -1.200145 2 O s Vector 96 Occ=0.000000D+00 E= 1.754344D+01 MO Center= 7.6D-01, 5.1D-02, -3.9D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.957421 2 O s 39 5.123620 2 O s 47 -3.301513 2 O dxx 50 -3.305360 2 O dyy 52 -3.311286 2 O dzz 53 -2.580746 2 O dxx 56 -2.538302 2 O dyy 58 -2.539566 2 O dzz 43 -2.204312 2 O s 31 -1.990245 2 O s Vector 97 Occ=0.000000D+00 E= 3.505209D+01 MO Center= -6.7D-01, 3.9D-02, -3.0D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.818078 1 C s 6 5.315470 1 C s 2 -4.514943 1 C s 27 -3.023016 1 C dyy 29 -3.020727 1 C dzz 24 -2.952949 1 C dxx 21 -2.757540 1 C dyy 23 -2.759156 1 C dzz 18 -2.736336 1 C dxx 1 2.541332 1 C s Vector 98 Occ=0.000000D+00 E= 6.651509D+01 MO Center= 7.6D-01, 5.0D-02, -3.8D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.460142 2 O s 39 4.934110 2 O s 31 -4.294143 2 O s 30 2.703546 2 O s 43 -2.330422 2 O s 52 -2.304459 2 O dzz 47 -2.292507 2 O dxx 50 -2.300436 2 O dyy 53 -2.297167 2 O dxx 56 -2.241284 2 O dyy Final MO vectors ---------------- global array: alpha evecs[1:98,1:98], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 0.56523 -0.04064 -0.09970 -0.01375 0.00003 2 -0.00001 0.45324 -0.05907 -0.15017 -0.02135 0.00005 3 0.00011 0.00133 0.04666 -0.03054 -0.10958 -0.00129 4 -0.00001 -0.00005 -0.00133 0.00709 -0.06683 0.11396 5 0.00001 0.00004 0.00102 -0.00540 0.05088 0.14688 6 -0.00104 0.02991 0.12562 0.40537 0.07123 0.00117 7 0.00058 -0.00148 0.06716 -0.03512 -0.15487 -0.00194 8 0.00002 0.00013 -0.00152 0.01121 -0.09841 0.16221 9 -0.00001 -0.00010 0.00113 -0.00854 0.07501 0.20936 10 0.00216 0.06803 0.07055 0.22854 0.05665 -0.00547 11 0.00007 -0.00032 0.01416 -0.03155 -0.09071 -0.00182 12 -0.00005 0.00024 0.00081 0.00209 -0.05794 0.10335 13 0.00004 -0.00018 -0.00081 -0.00199 0.04386 0.13251 14 0.00972 0.00151 0.01166 0.01693 0.02053 -0.00381 15 0.00165 0.00115 0.00280 -0.00032 -0.01267 -0.00044 16 0.00032 -0.00030 -0.00242 -0.00136 -0.00305 0.00980 17 -0.00024 0.00023 0.00193 0.00126 0.00281 0.01036 18 0.00053 -0.01190 0.01459 0.00304 -0.01199 -0.00015 19 -0.00002 -0.00000 -0.00069 0.00201 -0.00405 -0.00201 20 0.00001 0.00000 0.00053 -0.00158 0.00308 -0.00251 21 -0.00004 -0.01199 -0.00189 0.00813 0.00582 -0.00768 22 -0.00002 -0.00008 -0.00020 -0.00099 0.00613 -0.00435 23 -0.00005 -0.01201 -0.00194 0.00784 0.00749 0.00784 24 0.00004 -0.01939 -0.00163 0.00049 -0.00724 0.00048 25 0.00017 0.00019 -0.00300 0.00396 -0.01084 0.00217 26 -0.00013 -0.00015 0.00231 -0.00256 0.00842 0.00195 27 -0.00057 -0.01883 -0.01774 0.00792 0.01483 -0.01028 28 0.00008 -0.00003 -0.00106 -0.00418 0.01291 -0.00687 29 -0.00055 -0.01884 -0.01805 0.00717 0.01853 0.01177 30 0.55259 -0.00001 -0.11369 0.03398 0.01836 -0.00016 31 0.46353 -0.00011 -0.17530 0.05273 0.02907 -0.00025 32 -0.00086 -0.00013 -0.02711 -0.08308 0.11690 0.00189 33 -0.00043 0.00001 -0.02481 0.03538 -0.13012 0.07984 34 0.00033 -0.00001 0.01892 -0.02698 0.09919 0.10371 35 0.02334 0.00103 0.52146 -0.15885 -0.09104 0.00036 36 0.00060 0.00007 -0.04905 -0.12129 0.17347 0.00286 37 0.00019 0.00001 -0.03983 0.05258 -0.18707 0.11604 38 -0.00015 -0.00001 0.03037 -0.04011 0.14257 0.15075 39 0.02765 -0.00143 0.33365 -0.13930 -0.10207 0.00295 40 -0.00059 0.00114 -0.02656 -0.08470 0.11998 0.00187 41 0.00043 -0.00009 -0.01650 0.03055 -0.13573 0.10008 42 -0.00033 0.00007 0.01272 -0.02339 0.10378 0.13118 43 -0.01381 -0.00910 0.00039 -0.00794 -0.03503 0.00332 44 0.00157 0.00284 0.00616 -0.00033 -0.00241 -0.00053 45 0.00051 0.00032 0.00268 -0.00321 -0.00831 0.01729 46 -0.00039 -0.00024 -0.00205 0.00250 0.00617 0.02295 47 -0.00670 0.00003 0.00890 0.00146 -0.00584 -0.00004 48 -0.00011 0.00001 -0.00196 0.00222 -0.00142 -0.00329 49 0.00008 -0.00001 0.00150 -0.00170 0.00108 -0.00418 50 -0.00683 -0.00014 0.00619 -0.00474 0.00284 -0.00099 51 -0.00020 0.00004 -0.00475 0.00373 -0.00668 -0.00056 52 -0.00688 -0.00013 0.00488 -0.00371 0.00099 0.00106 53 -0.01220 -0.00131 0.02827 0.00681 -0.01755 -0.00031 54 0.00019 -0.00009 -0.00138 0.00442 0.00653 -0.01521 55 -0.00015 0.00007 0.00105 -0.00332 -0.00490 -0.01946 56 -0.01182 0.00058 0.01439 -0.00765 0.00437 -0.00432 57 0.00025 -0.00024 -0.00890 0.00660 -0.01298 -0.00243 58 -0.01175 0.00052 0.01202 -0.00591 0.00095 0.00407 59 0.00000 -0.00003 0.01404 0.08397 0.07462 0.12013 60 0.00050 -0.00212 0.02739 0.09141 0.07441 0.15361 61 -0.00075 -0.00614 -0.00161 0.01489 0.02743 0.08709 62 -0.00095 0.00099 -0.00182 -0.00223 -0.00599 -0.00203 63 -0.00004 -0.00021 0.00127 0.00256 0.00089 0.00499 64 -0.00001 0.00007 -0.00020 -0.00087 -0.00233 0.00149 65 -0.00003 0.00052 -0.00143 -0.00774 -0.00543 -0.00702 66 0.00005 -0.00058 0.00311 0.00280 -0.00498 0.00243 67 0.00001 0.00016 -0.00097 0.00092 -0.00413 0.00595 68 -0.00001 0.00164 -0.00609 -0.00551 0.00400 0.00118 69 0.00000 -0.00003 0.01405 0.08395 0.07471 -0.12048 70 0.00050 -0.00212 0.02728 0.09135 0.07456 -0.15369 71 -0.00075 -0.00613 -0.00161 0.01491 0.02797 -0.08476 72 -0.00095 0.00099 -0.00168 -0.00188 -0.00534 0.00419 73 -0.00004 -0.00021 0.00126 0.00255 0.00087 -0.00507 74 0.00003 -0.00048 0.00132 0.00723 0.00464 -0.00715 75 0.00002 -0.00021 0.00056 0.00285 0.00361 -0.00044 76 0.00005 -0.00058 0.00311 0.00304 -0.00474 -0.00237 77 0.00001 -0.00154 0.00560 0.00547 -0.00500 -0.00019 78 -0.00001 -0.00059 0.00265 0.00119 0.00363 0.00492 79 -0.00001 0.00001 0.01427 0.09148 -0.01291 0.00153 80 0.00065 -0.00245 0.02472 0.09744 -0.02283 0.00196 81 -0.00106 -0.00609 -0.00115 0.02269 -0.01221 0.00122 82 -0.00180 0.00117 0.00150 0.00011 -0.00290 -0.00084 83 -0.00006 -0.00020 0.00119 0.00251 -0.00324 0.00003 84 -0.00001 0.00042 -0.00115 -0.00654 -0.00053 0.00256 85 0.00001 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0.01135 0.03190 0.05295 -0.71593 -0.16876 82 -0.00003 0.16793 0.08251 0.07937 0.07778 -0.27772 83 0.00001 -0.03778 0.04887 -0.03637 0.01910 -0.01917 84 -0.01070 0.04111 0.01009 0.04960 -0.03334 0.00324 85 -0.01400 -0.03136 -0.00770 -0.03783 0.02544 -0.00247 86 0.00004 -0.09478 0.15223 -0.02196 -0.02204 -0.00249 87 -0.01968 -0.12454 -0.14763 -0.00550 0.02766 0.00534 88 -0.02583 0.09496 0.11261 0.00420 -0.02112 -0.00407 89 -0.00002 0.09315 0.08071 0.15502 0.02084 0.02575 90 0.00025 -1.00856 -0.88259 1.81624 0.14582 0.02546 91 -0.00005 0.06930 -0.10234 -0.05974 0.05943 0.37851 92 -0.00001 -0.00912 -0.03235 -0.22932 -0.15505 -0.05129 93 -0.00001 0.03154 -0.13959 0.03812 -0.04674 0.04392 94 0.00633 0.07255 0.13553 -0.12084 0.02228 -0.07372 95 0.00835 -0.05534 -0.10341 0.09218 -0.01700 0.05623 96 -0.00007 0.34141 0.15249 -0.29200 -0.00737 -0.07281 97 -0.00787 -0.22101 -0.36960 0.69224 0.05692 0.13360 98 -0.01044 0.16847 0.28195 -0.52805 -0.04342 -0.10190 97 98 ----------- ----------- 1 2.54133 0.02522 2 -4.51494 -0.05555 3 -0.00048 0.03394 4 0.00021 -0.00081 5 -0.00016 0.00062 6 5.31547 -0.06546 7 0.01673 0.04911 8 0.00400 -0.00085 9 -0.00305 0.00065 10 9.81808 0.51542 11 0.15832 -0.01388 12 0.02476 -0.01641 13 -0.01888 0.01252 14 0.37439 1.59328 15 0.15947 0.27475 16 -0.04007 0.05727 17 0.03057 -0.04369 18 -2.73634 0.02549 19 -0.00086 -0.00362 20 0.00066 0.00276 21 -2.75754 -0.04515 22 -0.00590 -0.00527 23 -2.75916 -0.04659 24 -2.95295 -0.05261 25 0.00815 0.03338 26 -0.00622 -0.02546 27 -3.02302 -0.12798 28 0.00838 0.02489 29 -3.02073 -0.12115 30 -0.01500 2.70355 31 -0.00878 -4.29414 32 -0.01028 -0.02401 33 0.00007 -0.00087 34 -0.00005 0.00066 35 0.16519 5.46014 36 0.06709 0.06184 37 0.00509 0.00461 38 -0.00388 -0.00352 39 -0.16503 4.93411 40 0.13627 -0.09419 41 0.01722 0.06811 42 -0.01314 -0.05196 43 -1.44787 -2.33042 44 0.47477 0.25890 45 0.03609 0.08364 46 -0.02754 -0.06381 47 -0.04653 -2.29251 48 0.00287 -0.01107 49 -0.00219 0.00844 50 -0.04141 -2.30044 51 0.00427 -0.01468 52 -0.04024 -2.30446 53 -0.20252 -2.29717 54 -0.01051 0.01633 55 0.00802 -0.01245 56 0.03199 -2.24128 57 -0.01271 0.01330 58 0.02850 -2.23764 59 -0.05436 -0.00259 60 -0.00482 0.05164 61 -0.84524 -0.14008 62 0.10962 -0.14877 63 -0.02127 -0.01292 64 0.00738 -0.00108 65 0.05184 -0.00063 66 -0.04873 0.00790 67 0.00636 0.00344 68 0.10757 0.01104 69 -0.05436 -0.00259 70 -0.00482 0.05164 71 -0.84525 -0.14008 72 0.10962 -0.14877 73 -0.02127 -0.01292 74 -0.04805 0.00032 75 -0.02082 0.00120 76 -0.04874 0.00791 77 -0.10206 -0.00974 78 -0.03457 -0.00624 79 -0.04812 -0.00509 80 -0.03902 0.09574 81 -0.83034 -0.19034 82 0.12692 -0.29852 83 -0.01884 -0.01476 84 0.04021 0.00045 85 -0.03067 -0.00034 86 -0.04824 -0.00842 87 0.09529 0.00257 88 -0.07269 -0.00196 89 -0.03088 0.05183 90 0.03666 0.02055 91 0.16134 0.42190 92 -0.15839 -0.06170 93 -0.01013 0.03561 94 -0.00886 -0.05608 95 0.00676 0.04278 96 -0.01971 -0.07625 97 0.04483 0.13948 98 -0.03419 -0.10640 alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 20 overlap 0.963 0.983 0.999 0.932 0.943 0.999 0.988 0.994 0.994 0.997 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.973 0.899 0.920 0.986 0.983 0.998 1.000 1.000 0.986 0.942 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 35 34 36 37 38 39 40 overlap 0.942 1.000 0.999 0.821 0.822 0.999 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.998 1.000 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 54 55 56 57 58 59 60 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 89 90 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 beta 91 92 93 94 95 96 97 98 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: --------------------------= 0.7517 (Exact = 0.7500) center of mass -------------- x = 0.12326590 y = 0.03310368 z = -0.02525365 moments of inertia (a.u.) ------------------ 13.940550629336 2.339524882490 -1.784081456804 2.339524882490 74.767631012335 1.467987653745 -1.784081456804 1.467987653745 75.572254986477 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -3.000000 -11.000000 -10.000000 18.000000 1 1 0 0 0.523209 2.105300 -1.582091 0.000000 1 0 1 0 1.552027 0.546323 1.005704 -0.000000 1 0 0 1 -1.188358 -0.425729 -0.762629 0.000000 2 2 0 0 -48.892195 -57.145522 -34.352966 42.606294 2 1 1 0 5.267232 5.251018 2.587751 -2.571537 2 1 0 1 -3.964636 -3.953566 -1.972376 1.961307 2 0 2 0 -36.349554 -25.513696 -18.105440 7.269582 2 0 1 1 3.526278 2.790418 2.157538 -1.421678 2 0 0 2 -34.299909 -23.919655 -16.870588 6.490335 Task times cpu: 55.4s wall: 56.3s 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-127834.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 11 is plotted max element 0.27843617352459787 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-127834.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 12 is plotted max element 0.11669167427935040 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-127834.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 10 is plotted max element 0.16816832753444730 Task times cpu: 2.0s wall: 2.1s 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-127834.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 11 is plotted max element 0.28506617003574758 Task times cpu: 2.2s wall: 2.3s 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: 877 877 1.26e+04 2307 6789 0 0 3774 number of processes/call 6.66e+14 3.29e+15 8.48e+12 0.00e+00 0.00e+00 bytes total: 1.33e+08 2.19e+07 6.29e+07 0.00e+00 0.00e+00 3.02e+04 bytes remote: 1.16e+08 1.57e+07 5.70e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 424456 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 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. Aprà, 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. Cauët, 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. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, 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, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, 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: 63.5s wall: 64.6s # MYMACHINENAME: Eric Bylaska - arrow15.emsl.pnl.gov :MYMACHINENAME