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=38105 datafilename=mo_orbital_nwchemarrows.out-497354-2018-7-29-18:37:2 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 88395 ######################## # # NWChemJobId: 5b5e60d049db984d38d98890 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Jul 29 17:50:12 2018 # - adding tag homolumoresubmitjob:38105:homolumoresubmitjob osmiles:OCC(CO)O:osmiles to input deck. # # - pubchem_synonyms = ['glycerol', 'glycerin', 'Glycerine', '1,2,3-Propanetriol', '56-81-5', 'PROPANE-1,2,3-TRIOL', 'Glycyl alcohol', 'Trihydroxypropane', 'Glyceritol', 'Propanetriol', '1,2,3-trihydroxypropane', 'Osmoglyn', 'Grocolene', 'Glysanin', 'Gly # # - queue_number = 88395 # - mformula = C3H8O3 # - name = /srv/arrows/Projects/Work/homolumo-38105.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = OCC(CO)O # - csmiles = OCC(CO)O # - InChI = InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 # - InChIKey = PEDCQBHIVMGVHV-UHFFFAOYSA-N # - pubchem_cid = 753 # - pubchem_smiles = C(C(CO)O)O # - pubchem_iupac = propane-1,2,3-triol # - pubchem_synonym0 = glycerol # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # H # # # \ # \ O # \ # \ __ _ # | __/ \_ # \ _/ \__ # \ __/ # H _____________/ H H # | # | # | # | # | | # | | H # | | # | | __ # | | _/ # | | _/ # | | _/ # | | _/ # O ________________________________/ # | \ # | \ # | \ # / | | # / | \ # / | \ # / | \ # / | # # H O ________ H # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C3H8O3 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:38105:homolumoresubmitjob osmiles:OCC(CO)O:osmiles echo start dft-b3lyp-C3H8O3-88395 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O 0.590662 1.811198 1.212263 C -0.425748 0.978364 0.637510 C 0.194264 -0.396240 0.443236 C -0.727447 -1.363191 -0.286696 O -1.036870 -0.928311 -1.603338 O 1.386536 -0.299649 -0.336357 H 0.329568 2.731621 1.134440 H -0.754245 1.374523 -0.324561 H -1.286930 0.902709 1.307896 H 0.430467 -0.816576 1.428691 H -1.674222 -1.453939 0.245523 H -0.253085 -2.349108 -0.305739 H -0.197152 -0.755704 -2.043564 H 1.863373 0.479299 -0.026985 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.096000 2.096000 2.096000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-C3H8O3-88395.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 25 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C3H8O3-88395.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 26 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 88395 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 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 = arrow4 program = /home/bylaska/bin/nwchem date = Sun Jul 29 18:06:03 2018 compiled = Sun_Jan_21_00:27:31_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C3H8O3-88395. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H8O3-88395.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/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C3H8O3 charge=0 mult=1 machinejob:Shirky ----------------------------------------------------------------------------- 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 O 8.0000 0.58612576 1.80935146 1.20505210 2 C 6.0000 -0.43028424 0.97651746 0.63029910 3 C 6.0000 0.18972776 -0.39808654 0.43602510 4 C 6.0000 -0.73198324 -1.36503754 -0.29390690 5 O 8.0000 -1.04140624 -0.93015754 -1.61054890 6 O 8.0000 1.38199976 -0.30149554 -0.34356790 7 H 1.0000 0.32503176 2.72977446 1.12722910 8 H 1.0000 -0.75878124 1.37267646 -0.33177190 9 H 1.0000 -1.29146624 0.90086246 1.30068510 10 H 1.0000 0.42593076 -0.81842254 1.42148010 11 H 1.0000 -1.67875824 -1.45578554 0.23831210 12 H 1.0000 -0.25762124 -2.35095454 -0.31294990 13 H 1.0000 -0.20168824 -0.75755054 -2.05077490 14 H 1.0000 1.85883676 0.47745246 -0.03419590 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 264.5792940541 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 14 geometry O 0.58612576 1.80935146 1.20505210 C -0.43028424 0.97651746 0.63029910 C 0.18972776 -0.39808654 0.43602510 C -0.73198324 -1.36503754 -0.29390690 O -1.04140624 -0.93015754 -1.61054890 O 1.38199976 -0.30149554 -0.34356790 H 0.32503176 2.72977446 1.12722910 H -0.75878124 1.37267646 -0.33177190 H -1.29146624 0.90086246 1.30068510 H 0.42593076 -0.81842254 1.42148010 H -1.67875824 -1.45578554 0.23831210 H -0.25762124 -2.35095454 -0.31294990 H -0.20168824 -0.75755054 -2.05077490 H 1.85883676 0.47745246 -0.03419590 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.71032 | 1.43424 3 C | 2 C | 2.87319 | 1.52043 4 C | 3 C | 2.87670 | 1.52228 5 O | 4 C | 2.68475 | 1.42071 6 O | 3 C | 2.69815 | 1.42780 7 H | 1 O | 1.81395 | 0.95990 8 H | 2 C | 2.06182 | 1.09107 9 H | 2 C | 2.06731 | 1.09397 10 H | 3 C | 2.07319 | 1.09709 11 H | 4 C | 2.05961 | 1.08990 12 H | 4 C | 2.06786 | 1.09426 13 H | 5 O | 1.82113 | 0.96370 14 H | 6 O | 1.82223 | 0.96428 ------------------------------------------------------------------------------ number of included internuclear distances: 13 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 7 H | 109.36 1 O | 2 C | 3 C | 106.69 1 O | 2 C | 8 H | 110.85 1 O | 2 C | 9 H | 110.64 3 C | 2 C | 8 H | 109.78 3 C | 2 C | 9 H | 109.68 8 H | 2 C | 9 H | 109.17 2 C | 3 C | 4 C | 112.87 2 C | 3 C | 6 O | 110.43 2 C | 3 C | 10 H | 108.63 4 C | 3 C | 6 O | 106.66 4 C | 3 C | 10 H | 108.52 6 O | 3 C | 10 H | 109.67 3 C | 4 C | 5 O | 112.45 3 C | 4 C | 11 H | 110.16 3 C | 4 C | 12 H | 108.55 5 O | 4 C | 11 H | 106.79 5 O | 4 C | 12 H | 110.74 11 H | 4 C | 12 H | 108.06 4 C | 5 O | 13 H | 106.76 3 C | 6 O | 14 H | 107.00 ------------------------------------------------------------------------------ number of included internuclear angles: 21 ============================================================================== 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=C3H8O3 charge=0 mult=1 machinejob:Shirky 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 8.000 1.576 2 6.000 2.096 3 6.000 2.096 4 6.000 2.096 5 8.000 1.576 6 8.000 1.576 7 1.000 1.172 8 1.000 1.172 9 1.000 1.172 10 1.000 1.172 11 1.000 1.172 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 1.10761708 3.41917848 2.27721827 1.576 2 -0.81311931 1.84535042 1.19109259 2.096 3 0.35853348 -0.75227448 0.82396796 2.096 4 -1.38324775 -2.57954691 -0.55540351 2.096 5 -1.96797244 -1.75774288 -3.04349611 1.576 6 2.61160086 -0.56974396 -0.64924919 1.576 7 0.61422096 5.15852574 2.13015413 1.172 8 -1.43388863 2.59398238 -0.62695798 1.172 9 -2.44051732 1.70238320 2.45793844 1.172 10 0.80489243 -1.54659434 2.68620789 1.172 11 -3.17239307 -2.75103577 0.45034457 1.172 12 -0.48683355 -4.44265989 -0.59138956 1.172 13 -0.38113551 -1.43156294 -3.87540263 1.172 14 3.51269213 0.90225432 -0.06462088 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 54, 0 ) 0 2 ( 60, 0 ) 0 3 ( 32, 0 ) 0 4 ( 57, 0 ) 0 5 ( 59, 0 ) 0 6 ( 55, 0 ) 0 7 ( 58, 0 ) 0 8 ( 30, 0 ) 0 9 ( 31, 0 ) 0 10 ( 33, 0 ) 0 11 ( 30, 0 ) 0 12 ( 32, 0 ) 0 13 ( 56, 0 ) 0 14 ( 51, 0 ) 0 number of -cosmo- surface points = 638 molecular surface = 118.703 angstrom**2 molecular volume = 67.193 angstrom**3 G(cav/disp) = 1.454 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 254 number of shells: 114 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. --- ---------- --------- --------- --------- O 0.60 49 15.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 654 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: -341.33925609 Non-variational initial energy ------------------------------ Total energy = -344.477935 1-e energy = -990.000526 2-e energy = 380.943298 HOMO = -0.351477 LUMO = 0.016259 Time after variat. SCF: 6.5 Time prior to 1st pass: 6.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62084998 Stack Space remaining (MW): 62.26 62257492 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -344.7859411093 -6.09D+02 7.23D-03 1.85D+00 17.2 d= 0,ls=0.0,diis 2 -344.7592885356 2.67D-02 4.18D-03 1.81D+00 27.9 d= 0,ls=0.0,diis 3 -344.8980912981 -1.39D-01 9.37D-04 2.88D-01 39.9 d= 0,ls=0.0,diis 4 -344.9212335554 -2.31D-02 2.22D-04 2.38D-03 52.0 d= 0,ls=0.0,diis 5 -344.9214260585 -1.93D-04 6.84D-05 4.41D-04 63.7 Resetting Diis d= 0,ls=0.0,diis 6 -344.9214751225 -4.91D-05 1.83D-05 1.36D-05 75.4 d= 0,ls=0.0,diis 7 -344.9214762260 -1.10D-06 8.89D-06 2.50D-06 87.2 d= 0,ls=0.0,diis 8 -344.9214758643 3.62D-07 5.52D-06 6.81D-06 99.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62082414 Stack Space remaining (MW): 62.26 62257492 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -344.9410182788 -1.95D-02 2.39D-03 9.88D-03 113.0 d= 0,ls=0.0,diis 2 -344.9433891089 -2.37D-03 2.68D-04 4.36D-03 127.2 d= 0,ls=0.0,diis 3 -344.9436268233 -2.38D-04 1.45D-04 2.25D-03 141.2 d= 0,ls=0.0,diis 4 -344.9438068215 -1.80D-04 4.24D-05 3.65D-05 155.1 d= 0,ls=0.0,diis 5 -344.9438097229 -2.90D-06 1.03D-05 9.37D-06 169.2 d= 0,ls=0.0,diis 6 -344.9438107374 -1.01D-06 2.06D-06 4.10D-07 183.2 d= 0,ls=0.0,diis 7 -344.9438107838 -4.65D-08 3.65D-07 1.49D-08 197.2 Total DFT energy = -344.943810783834 One electron energy = -996.156543337737 Coulomb energy = 431.443982321434 Exchange-Corr. energy = -45.124023900493 Nuclear repulsion energy = 264.579294054085 COSMO energy = 0.313480078877 Numeric. integr. density = 49.999986409877 Total iterative time = 190.7s COSMO solvation results ----------------------- gas phase energy = -344.921475864311 sol phase energy = -344.943810783834 (electrostatic) solvation energy = 0.022334919524 ( 14.02 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.914527D+01 MO Center= 5.9D-01, 1.8D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552711 1 O s 2 0.463295 1 O s 72 -0.034862 3 C s 10 0.033398 1 O s 43 0.031798 2 C s Vector 2 Occ=2.000000D+00 E=-1.914258D+01 MO Center= 1.4D+00, -3.0D-01, -3.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.552723 6 O s 147 0.463207 6 O s 72 0.049215 3 C s 155 0.037526 6 O s Vector 3 Occ=2.000000D+00 E=-1.914202D+01 MO Center= -1.0D+00, -9.3D-01, -1.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.552701 5 O s 118 0.463337 5 O s 126 0.033555 5 O s Vector 4 Occ=2.000000D+00 E=-1.023315D+01 MO Center= 1.9D-01, -4.0D-01, 4.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565180 3 C s 60 0.452835 3 C s 68 0.092377 3 C s Vector 5 Occ=2.000000D+00 E=-1.022597D+01 MO Center= -7.3D-01, -1.4D+00, -2.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565177 4 C s 89 0.452940 4 C s 97 0.072070 4 C s 93 0.028614 4 C s Vector 6 Occ=2.000000D+00 E=-1.022542D+01 MO Center= -4.3D-01, 9.8D-01, 6.3D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565188 2 C s 31 0.452940 2 C s 39 0.071454 2 C s 35 0.028571 2 C s Vector 7 Occ=2.000000D+00 E=-1.056543D+00 MO Center= 5.0D-01, 7.0D-02, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.351202 6 O s 6 0.241454 1 O s 122 0.236832 5 O s 155 0.237007 6 O s 126 0.162627 5 O s 10 0.155812 1 O s 64 0.143274 3 C s 147 -0.119707 6 O s 93 0.102622 4 C s 35 0.096659 2 C s Vector 8 Occ=2.000000D+00 E=-1.036918D+00 MO Center= -3.0D-01, 2.6D-01, -3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.384699 5 O s 6 -0.345262 1 O s 126 0.250714 5 O s 10 -0.231168 1 O s 118 -0.129694 5 O s 2 0.116762 1 O s 93 0.104946 4 C s 35 -0.088100 2 C s 117 -0.084113 5 O s 1 0.075733 1 O s Vector 9 Occ=2.000000D+00 E=-1.022319D+00 MO Center= 5.7D-01, 3.0D-01, -4.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.368676 6 O s 6 -0.299965 1 O s 155 0.250999 6 O s 122 -0.244530 5 O s 10 -0.200493 1 O s 126 -0.157514 5 O s 147 -0.124544 6 O s 2 0.101103 1 O s 118 0.082010 5 O s 146 -0.080686 6 O s Vector 10 Occ=2.000000D+00 E=-7.750656D-01 MO Center= -1.1D-01, -2.1D-01, 2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.309385 3 C s 35 0.231581 2 C s 93 0.231146 4 C s 151 -0.153589 6 O s 72 -0.141991 3 C s 122 -0.120731 5 O s 155 -0.116660 6 O s 60 -0.110281 3 C s 68 0.101464 3 C s 6 -0.100323 1 O s Vector 11 Occ=2.000000D+00 E=-6.902965D-01 MO Center= -4.0D-01, -5.0D-02, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.311752 2 C s 93 -0.307083 4 C s 6 -0.114787 1 O s 8 -0.110102 1 O py 66 0.108367 3 C py 31 -0.107058 2 C s 89 0.105648 4 C s 122 0.104263 5 O s 43 -0.098498 2 C s 72 0.098019 3 C s Vector 12 Occ=2.000000D+00 E=-6.106757D-01 MO Center= -1.2D-02, -4.0D-01, -1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.267762 3 C s 72 -0.216590 3 C s 93 -0.178031 4 C s 35 -0.162727 2 C s 152 -0.142619 6 O px 125 -0.124830 5 O pz 43 0.105460 2 C s 156 -0.102420 6 O px 153 -0.099805 6 O py 94 0.097505 4 C px Vector 13 Occ=2.000000D+00 E=-5.449156D-01 MO Center= 1.1D-01, 7.3D-01, 5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.189804 1 O py 12 0.134839 1 O py 4 0.132124 1 O py 36 -0.130886 2 C px 67 -0.130303 3 C pz 10 -0.113555 1 O s 186 0.112102 8 H s 176 0.107207 7 H s 43 0.105008 2 C s 35 0.103089 2 C s Vector 14 Occ=2.000000D+00 E=-5.183138D-01 MO Center= 3.1D-01, 3.2D-01, 3.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.194225 1 O py 152 0.162749 6 O px 12 0.140132 1 O py 4 0.133707 1 O py 156 0.124795 6 O px 67 0.122184 3 C pz 148 0.111948 6 O px 36 -0.105574 2 C px 153 0.105477 6 O py 176 0.097934 7 H s Vector 15 Occ=2.000000D+00 E=-5.125045D-01 MO Center= -3.9D-01, -7.3D-01, -5.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.172670 5 O pz 123 -0.147716 5 O px 72 -0.135004 3 C s 95 0.131120 4 C py 129 0.127574 5 O pz 236 -0.127093 13 H s 226 -0.125079 12 H s 121 0.117786 5 O pz 119 -0.104015 5 O px 64 0.102721 3 C s Vector 16 Occ=2.000000D+00 E=-4.808753D-01 MO Center= -4.6D-02, 1.8D-01, 1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.148692 6 O py 38 0.136045 2 C pz 196 0.132345 9 H s 123 -0.123582 5 O px 157 -0.118781 6 O py 65 0.110393 3 C px 149 -0.103912 6 O py 7 -0.102618 1 O px 36 -0.102596 2 C px 34 0.096648 2 C pz Vector 17 Occ=2.000000D+00 E=-4.516484D-01 MO Center= -3.9D-02, 7.5D-02, 8.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.155280 4 C py 154 -0.142833 6 O pz 38 0.141767 2 C pz 9 0.127399 1 O pz 65 -0.126248 3 C px 158 -0.126205 6 O pz 13 0.111202 1 O pz 186 -0.111037 8 H s 91 0.106729 4 C py 34 0.100360 2 C pz Vector 18 Occ=2.000000D+00 E=-4.345710D-01 MO Center= -7.3D-01, -8.5D-01, -5.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.191993 4 C pz 216 0.159643 11 H s 125 -0.149622 5 O pz 124 0.136282 5 O py 123 -0.133812 5 O px 92 0.132698 4 C pz 94 -0.128489 4 C px 129 -0.122961 5 O pz 215 0.119462 11 H s 128 0.118616 5 O py Vector 19 Occ=2.000000D+00 E=-4.117504D-01 MO Center= -7.0D-03, -7.0D-02, 2.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.162899 3 C py 152 -0.158706 6 O px 37 -0.144419 2 C py 72 -0.144527 3 C s 101 0.144779 4 C s 95 -0.137946 4 C py 9 0.136293 1 O pz 156 -0.133974 6 O px 7 0.122723 1 O px 125 -0.122519 5 O pz Vector 20 Occ=2.000000D+00 E=-3.807435D-01 MO Center= 4.8D-01, 5.4D-01, 2.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.247915 1 O px 11 0.213622 1 O px 3 0.171692 1 O px 153 -0.165345 6 O py 10 0.162649 1 O s 157 -0.140505 6 O py 43 0.123242 2 C s 154 -0.121526 6 O pz 38 -0.117594 2 C pz 149 -0.115756 6 O py Vector 21 Occ=2.000000D+00 E=-3.646456D-01 MO Center= 3.5D-01, 3.4D-01, 1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.238033 6 O pz 158 0.210641 6 O pz 72 -0.207273 3 C s 150 0.164870 6 O pz 7 0.139646 1 O px 36 -0.136030 2 C px 10 0.128173 1 O s 11 0.124796 1 O px 155 -0.124044 6 O s 124 0.123027 5 O py Vector 22 Occ=2.000000D+00 E=-3.524893D-01 MO Center= -5.3D-01, -8.7D-01, -6.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.239417 5 O px 127 0.200545 5 O px 94 -0.198464 4 C px 126 -0.186236 5 O s 119 0.167849 5 O px 153 -0.144223 6 O py 216 0.140753 11 H s 90 -0.138865 4 C px 98 -0.136531 4 C px 157 -0.129285 6 O py Vector 23 Occ=2.000000D+00 E=-3.011930D-01 MO Center= 9.7D-02, 1.1D+00, 7.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.310675 1 O pz 13 0.305969 1 O pz 5 0.215221 1 O pz 7 -0.139729 1 O px 11 -0.135660 1 O px 196 -0.128920 9 H s 124 0.115512 5 O py 128 0.114789 5 O py 38 -0.106378 2 C pz 186 0.104458 8 H s Vector 24 Occ=2.000000D+00 E=-2.961895D-01 MO Center= 8.4D-01, -1.9D-01, 4.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.221179 6 O pz 158 0.213578 6 O pz 153 -0.201443 6 O py 157 -0.201582 6 O py 156 0.189786 6 O px 152 0.184671 6 O px 150 0.153086 6 O pz 149 -0.140090 6 O py 206 -0.131679 10 H s 148 0.128452 6 O px Vector 25 Occ=2.000000D+00 E=-2.929256D-01 MO Center= -5.9D-01, -5.4D-01, -7.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.320093 5 O py 128 0.316611 5 O py 120 0.221993 5 O py 9 -0.143396 1 O pz 13 -0.141229 1 O pz 226 0.121663 12 H s 95 -0.116163 4 C py 129 0.115133 5 O pz 99 -0.113011 4 C py 125 0.112442 5 O pz Vector 26 Occ=0.000000D+00 E=-1.166148D-02 MO Center= 4.2D-01, 8.8D-01, -4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.500667 4 C s 43 1.835299 2 C s 188 -0.837367 8 H s 228 -0.726254 12 H s 248 -0.722105 14 H s 178 -0.641672 7 H s 208 -0.516225 10 H s 238 -0.472600 13 H s 198 -0.451776 9 H s 39 0.404390 2 C s Vector 27 Occ=0.000000D+00 E= 3.818363D-03 MO Center= -2.6D-01, -3.2D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.010410 4 C s 228 -2.110227 12 H s 72 -1.891343 3 C s 178 0.986486 7 H s 218 -0.876761 11 H s 43 -0.821273 2 C s 102 0.721366 4 C px 188 0.668643 8 H s 74 0.593556 3 C py 238 -0.544229 13 H s Vector 28 Occ=0.000000D+00 E= 9.597171D-03 MO Center= -4.1D-01, -6.9D-01, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 208 2.872203 10 H s 43 -2.603567 2 C s 74 1.462742 3 C py 75 -1.315504 3 C pz 238 -1.185570 13 H s 198 1.004324 9 H s 101 0.959602 4 C s 72 -0.914930 3 C s 188 -0.762349 8 H s 102 0.630205 4 C px Vector 29 Occ=0.000000D+00 E= 1.616026D-02 MO Center= -4.0D-01, 3.9D-01, 4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.860560 2 C s 72 -5.619894 3 C s 208 1.870116 10 H s 198 -1.817529 9 H s 218 -1.440543 11 H s 188 -1.377112 8 H s 248 1.170138 14 H s 75 -1.019244 3 C pz 101 0.778486 4 C s 74 -0.727909 3 C py Vector 30 Occ=0.000000D+00 E= 3.764166D-02 MO Center= 2.0D-02, -8.1D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.045125 3 C s 101 -6.372351 4 C s 43 -4.156089 2 C s 228 3.857376 12 H s 102 -1.528984 4 C px 208 -1.503980 10 H s 178 1.267206 7 H s 198 -1.030318 9 H s 45 0.956315 2 C py 248 -0.916873 14 H s Vector 31 Occ=0.000000D+00 E= 4.341111D-02 MO Center= -6.0D-01, -7.3D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.735013 4 C s 218 -4.315036 11 H s 43 -3.928912 2 C s 208 2.605541 10 H s 248 -1.614791 14 H s 74 1.514953 3 C py 72 -1.502810 3 C s 228 1.493126 12 H s 104 1.405859 4 C pz 198 1.313447 9 H s Vector 32 Occ=0.000000D+00 E= 5.118732D-02 MO Center= -9.4D-01, 9.5D-01, -4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.413519 8 H s 198 -3.523208 9 H s 43 -2.275002 2 C s 208 2.185465 10 H s 46 2.113576 2 C pz 75 -1.575252 3 C pz 72 -1.416669 3 C s 101 -1.415842 4 C s 238 -1.018749 13 H s 159 0.767783 6 O s Vector 33 Occ=0.000000D+00 E= 5.568839D-02 MO Center= -5.7D-01, -2.1D-01, 5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.400106 2 C s 72 -5.461675 3 C s 228 -3.411948 12 H s 198 -3.084048 9 H s 218 2.479307 11 H s 208 2.437470 10 H s 101 -2.156300 4 C s 45 -2.133696 2 C py 103 -2.112115 4 C py 238 1.126986 13 H s Vector 34 Occ=0.000000D+00 E= 6.614378D-02 MO Center= -2.4D-01, -3.7D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.236140 4 C s 73 2.415793 3 C px 43 -2.273702 2 C s 103 2.272441 4 C py 72 -2.148585 3 C s 238 -2.053617 13 H s 130 -2.036967 5 O s 198 -1.942191 9 H s 74 1.535033 3 C py 44 -1.468660 2 C px Vector 35 Occ=0.000000D+00 E= 8.422296D-02 MO Center= -1.8D-01, 6.3D-01, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.648583 3 C s 43 -6.214939 2 C s 101 -5.447694 4 C s 45 3.654363 2 C py 178 -2.992275 7 H s 102 -2.724167 4 C px 73 -2.669335 3 C px 228 2.343298 12 H s 218 -2.089457 11 H s 14 -1.771974 1 O s Vector 36 Occ=0.000000D+00 E= 9.066536D-02 MO Center= 3.2D-01, 1.5D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.652424 3 C s 101 -5.420819 4 C s 75 -3.847850 3 C pz 218 3.051976 11 H s 45 2.963689 2 C py 43 -2.910525 2 C s 198 -2.909530 9 H s 159 -2.852442 6 O s 248 -2.403636 14 H s 208 2.033306 10 H s Vector 37 Occ=0.000000D+00 E= 9.801658D-02 MO Center= 2.6D-01, 5.5D-02, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.012828 3 C s 43 -13.699061 2 C s 101 -10.991024 4 C s 102 -3.467303 4 C px 44 -3.309564 2 C px 45 2.891195 2 C py 73 -2.775684 3 C px 14 2.438668 1 O s 103 -2.391474 4 C py 208 2.165752 10 H s Vector 38 Occ=0.000000D+00 E= 1.124116D-01 MO Center= -1.2D-01, 4.7D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.296081 3 C s 101 -12.064447 4 C s 75 -8.952003 3 C pz 43 -5.544035 2 C s 102 -4.750883 4 C px 208 4.510525 10 H s 188 3.847321 8 H s 218 -3.307751 11 H s 103 -2.703787 4 C py 46 2.616897 2 C pz Vector 39 Occ=0.000000D+00 E= 1.147740D-01 MO Center= -3.4D-01, -6.8D-01, -4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 17.820740 3 C s 43 -14.817490 2 C s 74 7.544390 3 C py 228 -5.589524 12 H s 208 5.109884 10 H s 73 -4.462990 3 C px 103 -4.340767 4 C py 44 -3.876431 2 C px 102 3.667490 4 C px 45 3.566229 2 C py Vector 40 Occ=0.000000D+00 E= 1.163579D-01 MO Center= -1.5D-01, -1.9D+00, 1.4D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.879072 3 C s 208 -6.132773 10 H s 43 4.903185 2 C s 74 -4.289706 3 C py 218 -3.610133 11 H s 103 -3.185086 4 C py 102 -3.028174 4 C px 228 -3.031466 12 H s 75 2.321889 3 C pz 46 -1.366908 2 C pz Vector 41 Occ=0.000000D+00 E= 1.231098D-01 MO Center= -1.9D-01, -4.3D-01, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.899606 4 C s 72 -11.800157 3 C s 43 -10.897621 2 C s 74 10.658646 3 C py 73 6.131596 3 C px 104 5.642549 4 C pz 188 4.716754 8 H s 102 3.644066 4 C px 46 3.323201 2 C pz 44 -3.159942 2 C px Vector 42 Occ=0.000000D+00 E= 1.282821D-01 MO Center= -1.2D+00, 5.0D-01, 1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -7.954890 9 H s 43 7.303386 2 C s 75 -6.014019 3 C pz 46 5.632720 2 C pz 208 5.008952 10 H s 72 -3.044446 3 C s 73 -2.673677 3 C px 218 -2.344790 11 H s 188 1.992119 8 H s 44 -1.895334 2 C px Vector 43 Occ=0.000000D+00 E= 1.343513D-01 MO Center= -5.9D-01, -3.1D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.197204 3 C s 101 -8.668077 4 C s 43 -8.566534 2 C s 188 7.349293 8 H s 218 6.987663 11 H s 46 5.110323 2 C pz 198 -4.805389 9 H s 104 -4.022171 4 C pz 228 -3.809143 12 H s 102 3.601114 4 C px Vector 44 Occ=0.000000D+00 E= 1.463485D-01 MO Center= -2.8D-01, -9.6D-01, 5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 33.630259 3 C s 101 -23.577514 4 C s 43 -13.820337 2 C s 228 5.001094 12 H s 74 4.519588 3 C py 44 -3.702450 2 C px 159 -3.147995 6 O s 130 2.884548 5 O s 102 -2.698653 4 C px 73 -2.634921 3 C px Vector 45 Occ=0.000000D+00 E= 1.534832D-01 MO Center= -5.7D-01, -3.0D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.416793 2 C s 72 -23.811210 3 C s 45 -9.161273 2 C py 101 -7.512511 4 C s 74 -7.068320 3 C py 228 -5.756338 12 H s 73 5.715983 3 C px 103 -5.482431 4 C py 218 3.384315 11 H s 188 -3.225158 8 H s Vector 46 Occ=0.000000D+00 E= 1.672028D-01 MO Center= -3.4D-01, 3.5D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 21.798823 3 C s 43 -19.100131 2 C s 45 6.986966 2 C py 228 4.374257 12 H s 74 4.272630 3 C py 103 4.087878 4 C py 46 2.774593 2 C pz 159 -2.708272 6 O s 102 -2.362295 4 C px 208 -1.768952 10 H s Vector 47 Occ=0.000000D+00 E= 1.732214D-01 MO Center= -4.0D-01, -9.3D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.202077 3 C s 43 -6.798207 2 C s 97 -3.112253 4 C s 218 -2.953457 11 H s 159 -2.924036 6 O s 74 2.691614 3 C py 68 2.505704 3 C s 248 -1.996319 14 H s 208 1.864884 10 H s 198 1.672582 9 H s Vector 48 Occ=0.000000D+00 E= 1.816570D-01 MO Center= -5.0D-01, 1.7D-01, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 23.890392 3 C s 43 -12.682912 2 C s 101 -5.119223 4 C s 44 -4.115012 2 C px 74 3.609468 3 C py 97 2.655468 4 C s 73 -2.418404 3 C px 130 -2.349286 5 O s 198 -2.222188 9 H s 103 -2.024608 4 C py Vector 49 Occ=0.000000D+00 E= 1.866671D-01 MO Center= -1.4D-01, 2.7D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.392593 2 C s 101 -9.761204 4 C s 198 -4.606698 9 H s 218 3.520569 11 H s 208 2.961912 10 H s 72 -2.876124 3 C s 75 -2.424453 3 C pz 187 -2.349750 8 H s 74 -2.321492 3 C py 247 1.986570 14 H s Vector 50 Occ=0.000000D+00 E= 1.908867D-01 MO Center= 2.4D-01, 1.9D-01, -6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.616636 3 C s 228 -3.230969 12 H s 101 -2.974883 4 C s 75 -2.894414 3 C pz 103 -2.563656 4 C py 218 2.248698 11 H s 237 -2.071165 13 H s 97 2.009567 4 C s 198 -1.896095 9 H s 39 -1.880550 2 C s Vector 51 Occ=0.000000D+00 E= 2.028042D-01 MO Center= 1.3D-02, 8.7D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.081026 4 C s 72 3.936452 3 C s 45 -2.667262 2 C py 177 2.437949 7 H s 103 -2.318788 4 C py 39 1.788730 2 C s 75 -1.430975 3 C pz 198 1.238133 9 H s 197 -1.154679 9 H s 160 1.142306 6 O px Vector 52 Occ=0.000000D+00 E= 2.121055D-01 MO Center= 7.1D-02, 6.1D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.323623 2 C s 72 -10.731855 3 C s 74 -5.498968 3 C py 188 -4.456204 8 H s 101 -2.840873 4 C s 208 -2.499236 10 H s 46 -2.347984 2 C pz 197 -2.272191 9 H s 177 -2.143572 7 H s 44 1.718784 2 C px Vector 53 Occ=0.000000D+00 E= 2.185540D-01 MO Center= -3.0D-02, 7.6D-02, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.344895 2 C s 101 -21.460178 4 C s 74 -10.690179 3 C py 45 -6.949057 2 C py 72 -6.251233 3 C s 103 -5.966745 4 C py 130 3.710154 5 O s 39 3.385185 2 C s 102 -3.317579 4 C px 188 3.097643 8 H s Vector 54 Occ=0.000000D+00 E= 2.249845D-01 MO Center= 5.4D-02, -1.6D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.501912 4 C s 72 -9.952952 3 C s 43 -8.004925 2 C s 102 5.698763 4 C px 74 4.197156 3 C py 45 3.897299 2 C py 75 3.626691 3 C pz 218 3.484434 11 H s 68 -3.428391 3 C s 103 3.009245 4 C py Vector 55 Occ=0.000000D+00 E= 2.326082D-01 MO Center= 5.4D-02, 6.2D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 48.311214 3 C s 101 -22.989303 4 C s 43 -21.601023 2 C s 75 -7.411314 3 C pz 73 -6.710823 3 C px 45 6.550704 2 C py 74 4.843600 3 C py 159 -4.363437 6 O s 102 -3.479648 4 C px 103 -3.431813 4 C py Vector 56 Occ=0.000000D+00 E= 2.350421D-01 MO Center= 5.0D-01, -3.2D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -23.425443 4 C s 72 22.792946 3 C s 43 -8.341465 2 C s 68 -5.492293 3 C s 73 -4.622272 3 C px 103 -4.565096 4 C py 75 -3.566934 3 C pz 102 -3.317686 4 C px 44 -2.967071 2 C px 227 2.490752 12 H s Vector 57 Occ=0.000000D+00 E= 2.482802D-01 MO Center= -2.7D-01, -5.4D-02, 7.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.558592 2 C s 101 -8.487976 4 C s 97 5.236579 4 C s 72 3.778148 3 C s 14 -3.739246 1 O s 74 -3.713929 3 C py 68 -3.461933 3 C s 39 3.375384 2 C s 103 -3.283348 4 C py 44 2.166486 2 C px Vector 58 Occ=0.000000D+00 E= 2.654801D-01 MO Center= 2.2D-01, -5.2D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.598436 4 C s 43 -8.125861 2 C s 74 7.803015 3 C py 72 -4.699463 3 C s 102 4.205968 4 C px 228 -4.055207 12 H s 208 4.007802 10 H s 97 2.989080 4 C s 44 -2.704883 2 C px 75 -2.679800 3 C pz Vector 59 Occ=0.000000D+00 E= 2.729838D-01 MO Center= -2.6D-01, 9.3D-02, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 34.321883 3 C s 43 -27.773510 2 C s 101 -11.443729 4 C s 45 10.383258 2 C py 73 -7.494046 3 C px 97 -3.716709 4 C s 228 3.254500 12 H s 74 3.029550 3 C py 68 2.974599 3 C s 197 2.927732 9 H s Vector 60 Occ=0.000000D+00 E= 2.774869D-01 MO Center= -2.8D-01, -5.7D-01, -9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.264519 2 C s 101 -8.809086 4 C s 75 3.970968 3 C pz 39 3.650475 2 C s 72 3.373685 3 C s 208 -3.027213 10 H s 104 -2.831086 4 C pz 198 -2.461091 9 H s 68 2.428725 3 C s 227 2.406057 12 H s Vector 61 Occ=0.000000D+00 E= 2.862435D-01 MO Center= -5.1D-01, -3.7D-01, -4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.213539 4 C s 43 -11.068995 2 C s 74 5.359974 3 C py 73 4.946752 3 C px 104 4.475274 4 C pz 75 3.227439 3 C pz 103 2.657808 4 C py 208 -2.459801 10 H s 44 -2.411234 2 C px 72 -2.323289 3 C s Vector 62 Occ=0.000000D+00 E= 2.981776D-01 MO Center= -3.3D-01, -7.5D-02, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.980849 4 C s 72 -9.189850 3 C s 43 -8.759618 2 C s 103 5.861490 4 C py 46 5.543221 2 C pz 102 -4.703939 4 C px 188 4.569961 8 H s 218 -4.327042 11 H s 228 4.256191 12 H s 131 3.447830 5 O px Vector 63 Occ=0.000000D+00 E= 3.060164D-01 MO Center= 5.0D-01, -2.3D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.272829 4 C s 74 8.522430 3 C py 68 -5.482636 3 C s 72 -4.789921 3 C s 177 -3.568935 7 H s 104 3.467001 4 C pz 208 3.418687 10 H s 198 -3.306396 9 H s 197 -3.102938 9 H s 39 3.083481 2 C s Vector 64 Occ=0.000000D+00 E= 3.222532D-01 MO Center= 3.5D-01, -3.5D-01, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.806598 4 C s 72 10.372064 3 C s 43 -6.239160 2 C s 208 -5.598479 10 H s 207 -4.607159 10 H s 75 4.343561 3 C pz 46 4.148447 2 C pz 188 3.716122 8 H s 198 -3.419662 9 H s 161 2.947999 6 O py Vector 65 Occ=0.000000D+00 E= 3.254480D-01 MO Center= -3.2D-01, -2.8D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.582871 4 C s 75 9.991337 3 C pz 72 -8.880446 3 C s 43 -8.232669 2 C s 198 8.045491 9 H s 46 -7.673124 2 C pz 188 -4.388498 8 H s 208 -4.002593 10 H s 14 3.974536 1 O s 197 3.718269 9 H s Vector 66 Occ=0.000000D+00 E= 3.323712D-01 MO Center= -2.6D-01, 4.4D-01, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.592144 2 C s 74 -7.009913 3 C py 14 -4.701633 1 O s 75 -4.682975 3 C pz 16 -4.343546 1 O py 177 4.119386 7 H s 72 3.611773 3 C s 73 -3.582888 3 C px 102 -3.462919 4 C px 187 -3.282744 8 H s Vector 67 Occ=0.000000D+00 E= 3.480062D-01 MO Center= 4.0D-01, -7.4D-02, -7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.979391 2 C s 72 -13.915639 3 C s 14 -9.163016 1 O s 102 5.414726 4 C px 218 5.230110 11 H s 228 -4.897065 12 H s 237 4.168817 13 H s 130 -4.091786 5 O s 75 -3.781372 3 C pz 159 -3.750353 6 O s Vector 68 Occ=0.000000D+00 E= 3.582305D-01 MO Center= -7.8D-01, -3.2D-02, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.310237 4 C s 43 -11.768171 2 C s 130 -11.115105 5 O s 74 5.801090 3 C py 103 5.552268 4 C py 14 -5.143492 1 O s 218 -4.894296 11 H s 97 4.753869 4 C s 46 3.950812 2 C pz 217 -3.839738 11 H s Vector 69 Occ=0.000000D+00 E= 3.696401D-01 MO Center= 6.1D-01, -2.4D-01, -8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.056390 5 O s 159 -9.971981 6 O s 72 7.974291 3 C s 247 7.078592 14 H s 14 -6.774142 1 O s 237 -5.258581 13 H s 73 5.123582 3 C px 102 -5.047023 4 C px 208 -4.636989 10 H s 228 4.376754 12 H s Vector 70 Occ=0.000000D+00 E= 3.838238D-01 MO Center= 6.5D-01, 3.9D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 59.427689 3 C s 43 -40.826064 2 C s 159 -16.679419 6 O s 101 -15.133570 4 C s 74 12.410853 3 C py 14 8.677834 1 O s 75 -6.888040 3 C pz 44 -5.906811 2 C px 39 -5.037750 2 C s 45 4.520519 2 C py Vector 71 Occ=0.000000D+00 E= 4.494053D-01 MO Center= -1.1D-01, -5.2D-02, 4.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.846336 2 C s 39 6.249152 2 C s 14 -4.333249 1 O s 159 -4.316601 6 O s 68 3.938043 3 C s 188 -3.297520 8 H s 101 -2.865473 4 C s 197 -2.680863 9 H s 207 -2.665974 10 H s 46 -2.567219 2 C pz Vector 72 Occ=0.000000D+00 E= 4.614353D-01 MO Center= -5.2D-01, -9.5D-02, 1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.248401 2 C s 72 -6.310515 3 C s 101 -4.885860 4 C s 45 -3.851185 2 C py 39 3.367181 2 C s 103 -3.236685 4 C py 217 3.139615 11 H s 74 -2.780259 3 C py 208 -2.529870 10 H s 102 2.479542 4 C px Vector 73 Occ=0.000000D+00 E= 4.812507D-01 MO Center= -4.4D-01, -4.6D-01, 3.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.448392 4 C s 101 9.958498 4 C s 72 -6.008347 3 C s 68 -3.731831 3 C s 43 -3.694273 2 C s 93 -3.441271 4 C s 39 -2.815730 2 C s 217 -2.828652 11 H s 188 2.614480 8 H s 130 -2.529189 5 O s Vector 74 Occ=0.000000D+00 E= 4.921515D-01 MO Center= -2.2D-01, 1.8D-03, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.614032 3 C s 101 -13.121619 4 C s 68 6.034368 3 C s 39 -4.951836 2 C s 43 -3.970426 2 C s 177 -3.045860 7 H s 102 -2.912601 4 C px 130 2.713254 5 O s 227 2.440659 12 H s 228 2.342209 12 H s Vector 75 Occ=0.000000D+00 E= 5.078572D-01 MO Center= -4.6D-01, -4.6D-01, 2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.405889 3 C s 43 -8.782854 2 C s 68 8.806046 3 C s 39 -8.459175 2 C s 101 -4.454510 4 C s 159 -3.192662 6 O s 100 3.068129 4 C pz 14 2.920671 1 O s 126 2.646756 5 O s 228 2.492933 12 H s Vector 76 Occ=0.000000D+00 E= 5.210896D-01 MO Center= 2.5D-01, 1.7D-01, 1.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.060388 4 C s 101 7.840387 4 C s 68 -7.589774 3 C s 247 -4.380992 14 H s 43 -4.281209 2 C s 39 -3.783793 2 C s 159 3.001299 6 O s 130 -2.545269 5 O s 71 2.526982 3 C pz 93 -2.424571 4 C s Vector 77 Occ=0.000000D+00 E= 5.291312D-01 MO Center= -1.9D-01, 1.3D+00, 4.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.471183 3 C s 39 -10.873111 2 C s 43 -10.706250 2 C s 101 -5.885866 4 C s 187 3.899937 8 H s 35 3.491335 2 C s 177 3.210111 7 H s 14 2.171228 1 O s 56 2.109965 2 C dyy 44 -1.991079 2 C px Vector 78 Occ=0.000000D+00 E= 5.371813D-01 MO Center= -6.2D-01, -3.8D-01, -2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.832923 2 C s 68 -11.311673 3 C s 72 -8.792584 3 C s 43 6.809255 2 C s 237 3.778182 13 H s 159 3.471111 6 O s 35 -3.002153 2 C s 64 2.918982 3 C s 101 -2.860042 4 C s 41 -2.653265 2 C py Vector 79 Occ=0.000000D+00 E= 5.607055D-01 MO Center= -3.3D-01, -5.5D-01, 3.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.393804 3 C s 39 4.117184 2 C s 177 -2.607170 7 H s 208 -2.573207 10 H s 69 2.273249 3 C px 99 2.274972 4 C py 247 -2.206442 14 H s 218 -2.181074 11 H s 70 2.042879 3 C py 68 -1.974044 3 C s Vector 80 Occ=0.000000D+00 E= 5.630151D-01 MO Center= 3.1D-01, -5.6D-02, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.409157 2 C s 72 -7.104832 3 C s 43 4.584800 2 C s 247 -4.265535 14 H s 130 4.040580 5 O s 68 -3.895308 3 C s 14 -3.545699 1 O s 40 2.860111 2 C px 101 2.643378 4 C s 187 -2.497589 8 H s Vector 81 Occ=0.000000D+00 E= 5.680194D-01 MO Center= -2.2D-01, -2.7D-01, -3.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 22.114432 3 C s 43 -13.454019 2 C s 101 -6.639624 4 C s 97 -4.307968 4 C s 159 -4.258847 6 O s 75 -3.642365 3 C pz 237 -3.632506 13 H s 73 -2.927135 3 C px 74 2.924267 3 C py 45 2.600542 2 C py Vector 82 Occ=0.000000D+00 E= 5.779554D-01 MO Center= -2.0D-01, -4.2D-01, 9.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.386027 3 C s 97 -11.775188 4 C s 43 -6.808378 2 C s 227 3.990455 12 H s 72 3.609161 3 C s 64 -3.334494 3 C s 75 3.257471 3 C pz 93 2.895457 4 C s 98 -2.245062 4 C px 207 -2.228115 10 H s Vector 83 Occ=0.000000D+00 E= 5.924086D-01 MO Center= -4.4D-01, -4.9D-01, -7.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.947095 4 C s 97 12.155741 4 C s 130 -6.476521 5 O s 39 6.196518 2 C s 227 -5.081167 12 H s 14 -4.188296 1 O s 217 -3.864131 11 H s 93 -3.541408 4 C s 72 -3.346145 3 C s 43 -2.980050 2 C s Vector 84 Occ=0.000000D+00 E= 5.978639D-01 MO Center= -3.8D-01, 8.9D-01, 8.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.024884 4 C s 72 -5.144924 3 C s 68 5.016966 3 C s 42 4.943675 2 C pz 187 3.125261 8 H s 197 -3.133348 9 H s 73 2.342424 3 C px 247 -2.284862 14 H s 39 2.181471 2 C s 103 1.896257 4 C py Vector 85 Occ=0.000000D+00 E= 6.139372D-01 MO Center= -5.9D-01, 2.9D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.285162 2 C s 101 -19.598026 4 C s 68 -9.956339 3 C s 72 -8.773287 3 C s 74 -7.144032 3 C py 39 7.080495 2 C s 45 -6.193190 2 C py 103 -5.349413 4 C py 130 4.750390 5 O s 14 -4.687443 1 O s Vector 86 Occ=0.000000D+00 E= 6.294055D-01 MO Center= -1.8D-01, -5.1D-01, 2.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.660890 3 C s 43 -4.982957 2 C s 207 -4.996696 10 H s 101 -4.920911 4 C s 75 3.859164 3 C pz 159 3.792505 6 O s 70 -3.377665 3 C py 97 -3.237266 4 C s 247 -3.188248 14 H s 217 2.792051 11 H s Vector 87 Occ=0.000000D+00 E= 6.366918D-01 MO Center= 9.8D-02, 2.9D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.926073 3 C s 101 -8.574987 4 C s 39 6.065483 2 C s 159 -5.459455 6 O s 68 3.085884 3 C s 177 -2.568026 7 H s 69 2.384202 3 C px 197 -2.201804 9 H s 43 -2.038539 2 C s 16 1.805876 1 O py Vector 88 Occ=0.000000D+00 E= 6.512867D-01 MO Center= 7.0D-02, 5.3D-02, 4.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.895066 2 C s 68 10.260929 3 C s 72 8.934952 3 C s 101 -6.667609 4 C s 207 -5.772206 10 H s 159 -5.188600 6 O s 97 4.469172 4 C s 187 -3.856246 8 H s 69 2.816924 3 C px 208 -2.806394 10 H s Vector 89 Occ=0.000000D+00 E= 6.617107D-01 MO Center= -2.8D-01, -4.7D-01, -7.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 21.564100 3 C s 68 -17.821900 3 C s 43 -15.151889 2 C s 101 -11.440620 4 C s 39 8.901895 2 C s 97 6.767979 4 C s 45 4.475000 2 C py 64 4.313937 3 C s 73 -3.758843 3 C px 14 -3.419894 1 O s Vector 90 Occ=0.000000D+00 E= 6.878425D-01 MO Center= 1.8D-01, -2.6D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.740443 3 C s 72 -7.249693 3 C s 43 5.268106 2 C s 39 -3.296616 2 C s 75 2.755804 3 C pz 45 -2.396510 2 C py 73 2.358881 3 C px 74 -2.246382 3 C py 64 -2.234016 3 C s 130 2.129624 5 O s Vector 91 Occ=0.000000D+00 E= 6.900094D-01 MO Center= -1.8D-01, -4.9D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.685977 4 C s 130 -10.244779 5 O s 39 4.212270 2 C s 68 4.200044 3 C s 237 4.143460 13 H s 159 -4.058351 6 O s 93 -3.971798 4 C s 14 -3.358301 1 O s 100 -3.358975 4 C pz 131 -2.969531 5 O px Vector 92 Occ=0.000000D+00 E= 7.104768D-01 MO Center= -3.5D-02, -1.5D-01, -2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.782427 3 C s 101 9.096528 4 C s 97 -8.775369 4 C s 39 6.956855 2 C s 43 -6.818567 2 C s 159 -6.457397 6 O s 64 -3.364362 3 C s 14 -2.700573 1 O s 93 2.616604 4 C s 74 2.544189 3 C py Vector 93 Occ=0.000000D+00 E= 7.608194D-01 MO Center= 7.3D-02, 5.4D-01, 2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.375929 3 C s 97 6.733059 4 C s 43 -6.195460 2 C s 39 3.126571 2 C s 247 2.976350 14 H s 68 -2.957334 3 C s 71 2.232865 3 C pz 101 -2.116625 4 C s 159 -1.775141 6 O s 207 -1.633359 10 H s Vector 94 Occ=0.000000D+00 E= 7.859467D-01 MO Center= 4.3D-02, 2.0D-01, 3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.619554 2 C s 68 -12.859916 3 C s 72 10.368463 3 C s 14 -6.445373 1 O s 35 -4.568128 2 C s 101 -4.179647 4 C s 159 -3.340237 6 O s 64 3.182657 3 C s 70 -2.869253 3 C py 97 -2.725221 4 C s Vector 95 Occ=0.000000D+00 E= 8.365666D-01 MO Center= -2.0D-01, -7.7D-02, 1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.730358 2 C s 97 8.568171 4 C s 101 -6.302814 4 C s 68 -5.619706 3 C s 74 -3.794382 3 C py 39 2.937469 2 C s 72 -2.274921 3 C s 93 -2.256113 4 C s 100 2.232092 4 C pz 69 2.061431 3 C px Vector 96 Occ=0.000000D+00 E= 8.544500D-01 MO Center= -6.2D-02, -2.4D-01, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.589167 3 C s 72 10.688582 3 C s 39 -8.145142 2 C s 97 -6.930940 4 C s 43 -6.122107 2 C s 159 -5.375735 6 O s 64 -3.785428 3 C s 101 -3.130921 4 C s 98 -2.671655 4 C px 102 -2.544617 4 C px Vector 97 Occ=0.000000D+00 E= 8.834033D-01 MO Center= 3.6D-01, 7.5D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.603838 4 C s 68 -6.582633 3 C s 72 -5.594197 3 C s 39 -5.025730 2 C s 130 -2.610932 5 O s 93 -2.444834 4 C s 43 2.172350 2 C s 237 2.046003 13 H s 99 1.927265 4 C py 159 1.857723 6 O s Vector 98 Occ=0.000000D+00 E= 9.238352D-01 MO Center= -1.4D-01, 9.9D-01, 4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.644877 2 C s 72 -4.998601 3 C s 41 3.582509 2 C py 14 -3.171906 1 O s 97 2.774688 4 C s 39 -2.430585 2 C s 68 2.349543 3 C s 74 -2.144197 3 C py 70 2.070387 3 C py 188 -1.993928 8 H s Vector 99 Occ=0.000000D+00 E= 9.389612D-01 MO Center= 2.7D-01, -9.3D-02, 7.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.260961 2 C s 97 -11.086621 4 C s 72 -10.734696 3 C s 68 4.233000 3 C s 74 -4.233055 3 C py 130 3.438489 5 O s 101 -3.334723 4 C s 39 3.119420 2 C s 14 -2.827457 1 O s 93 2.631670 4 C s Vector 100 Occ=0.000000D+00 E= 9.469539D-01 MO Center= -1.5D-01, 1.4D-01, 1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.548405 3 C s 68 7.550058 3 C s 101 -6.252891 4 C s 39 -5.365846 2 C s 159 -4.729186 6 O s 43 -4.660687 2 C s 70 3.659603 3 C py 10 2.934463 1 O s 130 2.831729 5 O s 102 -2.460850 4 C px Vector 101 Occ=0.000000D+00 E= 9.781506D-01 MO Center= -4.4D-01, -4.1D-01, -4.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.014988 2 C s 68 -6.151839 3 C s 43 3.643635 2 C s 70 -3.303552 3 C py 14 -3.067715 1 O s 71 2.639535 3 C pz 72 -2.425348 3 C s 102 -2.282143 4 C px 99 2.133667 4 C py 40 1.945285 2 C px Vector 102 Occ=0.000000D+00 E= 9.937918D-01 MO Center= -1.4D-01, -1.3D-01, -1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.223035 4 C s 10 2.964260 1 O s 68 -2.740901 3 C s 72 -2.548436 3 C s 101 2.533194 4 C s 130 -2.526223 5 O s 71 2.208276 3 C pz 99 2.034400 4 C py 39 -1.950181 2 C s 74 -1.942886 3 C py Vector 103 Occ=0.000000D+00 E= 1.016857D+00 MO Center= -3.3D-01, -7.1D-01, -3.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.650318 3 C s 97 -3.896609 4 C s 71 -3.615087 3 C pz 159 -3.384042 6 O s 72 3.243537 3 C s 98 -2.369212 4 C px 43 -2.354596 2 C s 42 2.075397 2 C pz 10 -1.871083 1 O s 130 1.863876 5 O s Vector 104 Occ=0.000000D+00 E= 1.031910D+00 MO Center= -4.1D-01, -4.1D-01, -2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.506819 4 C s 126 -4.080632 5 O s 39 3.322354 2 C s 43 -2.479123 2 C s 129 -2.247923 5 O pz 10 -1.915578 1 O s 155 -1.922659 6 O s 217 -1.893671 11 H s 97 1.758685 4 C s 104 1.616748 4 C pz Vector 105 Occ=0.000000D+00 E= 1.044271D+00 MO Center= 5.5D-02, 3.0D-01, -1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.704432 4 C s 130 -7.027756 5 O s 97 6.944678 4 C s 10 4.995204 1 O s 14 -3.483912 1 O s 126 2.877269 5 O s 93 -1.997289 4 C s 68 -1.740624 3 C s 75 1.537389 3 C pz 100 -1.453464 4 C pz Vector 106 Occ=0.000000D+00 E= 1.060680D+00 MO Center= 5.6D-01, 6.6D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.479719 6 O s 14 5.897683 1 O s 72 -4.543144 3 C s 97 -3.992900 4 C s 101 -3.519509 4 C s 74 -2.611021 3 C py 130 2.359046 5 O s 40 -2.330504 2 C px 39 -2.159881 2 C s 43 -2.142033 2 C s Vector 107 Occ=0.000000D+00 E= 1.071984D+00 MO Center= 2.8D-01, 2.8D-01, 4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.159084 3 C s 43 -10.402515 2 C s 155 -6.380721 6 O s 101 -4.604096 4 C s 39 -3.143418 2 C s 14 2.980388 1 O s 73 -2.983037 3 C px 40 -2.483244 2 C px 12 -1.827364 1 O py 75 -1.772463 3 C pz Vector 108 Occ=0.000000D+00 E= 1.080035D+00 MO Center= -2.4D-01, 4.7D-02, -4.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.132435 2 C s 72 -14.187433 3 C s 14 -5.392217 1 O s 130 5.359927 5 O s 10 4.613224 1 O s 45 -3.086114 2 C py 73 3.018105 3 C px 74 -2.274316 3 C py 100 2.246854 4 C pz 70 1.964388 3 C py Vector 109 Occ=0.000000D+00 E= 1.094899D+00 MO Center= -4.9D-01, 4.5D-03, -3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.093708 3 C s 101 -10.842242 4 C s 39 -7.077086 2 C s 43 -5.526775 2 C s 68 3.953417 3 C s 159 -3.825977 6 O s 10 3.356879 1 O s 130 3.339763 5 O s 103 -2.403916 4 C py 126 -2.398359 5 O s Vector 110 Occ=0.000000D+00 E= 1.105195D+00 MO Center= 3.0D-01, -2.6D-02, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 21.893848 3 C s 43 -12.602266 2 C s 101 -8.540920 4 C s 159 -7.554661 6 O s 14 5.268409 1 O s 126 -5.127437 5 O s 10 -4.244798 1 O s 130 2.605010 5 O s 69 2.469676 3 C px 155 2.388418 6 O s Vector 111 Occ=0.000000D+00 E= 1.114813D+00 MO Center= 6.8D-02, -6.6D-01, -1.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.780716 3 C s 126 5.696753 5 O s 101 -4.857906 4 C s 159 -3.966942 6 O s 43 -3.336578 2 C s 155 3.102332 6 O s 100 2.814862 4 C pz 98 2.089538 4 C px 70 1.978564 3 C py 75 -1.964327 3 C pz Vector 112 Occ=0.000000D+00 E= 1.124884D+00 MO Center= -2.3D-01, -3.4D-01, 1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.299986 3 C s 43 -7.991403 2 C s 97 -4.688336 4 C s 68 4.143161 3 C s 159 -4.137037 6 O s 74 3.451171 3 C py 69 2.614521 3 C px 228 2.425402 12 H s 39 -2.222097 2 C s 93 2.145038 4 C s Vector 113 Occ=0.000000D+00 E= 1.141005D+00 MO Center= -5.1D-01, -1.8D-01, 3.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.443698 1 O s 97 -3.198295 4 C s 98 2.976092 4 C px 40 -2.792957 2 C px 42 -2.669834 2 C pz 71 2.289085 3 C pz 155 2.178165 6 O s 99 -2.002876 4 C py 127 -1.866419 5 O px 70 1.831529 3 C py Vector 114 Occ=0.000000D+00 E= 1.145330D+00 MO Center= 3.6D-01, -3.2D-02, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.139751 3 C s 101 -6.895559 4 C s 159 -6.073593 6 O s 155 5.198416 6 O s 75 -4.072484 3 C pz 68 2.477151 3 C s 35 -1.806125 2 C s 10 1.753326 1 O s 39 1.716828 2 C s 14 -1.655004 1 O s Vector 115 Occ=0.000000D+00 E= 1.168340D+00 MO Center= -1.6D-01, -1.5D-01, -3.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.814782 3 C s 101 -8.284854 4 C s 68 4.571674 3 C s 159 -3.418315 6 O s 10 -3.366221 1 O s 97 -3.320117 4 C s 126 3.003861 5 O s 43 -2.724519 2 C s 100 2.432595 4 C pz 103 -2.413561 4 C py Vector 116 Occ=0.000000D+00 E= 1.187197D+00 MO Center= -1.4D-01, -6.2D-01, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.163939 3 C s 43 -8.001505 2 C s 126 4.416923 5 O s 159 -4.210558 6 O s 68 4.146525 3 C s 130 -4.138255 5 O s 69 3.948986 3 C px 39 -3.432363 2 C s 75 -2.408814 3 C pz 155 -2.118145 6 O s Vector 117 Occ=0.000000D+00 E= 1.198708D+00 MO Center= 1.6D-01, -4.9D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.302391 3 C s 43 -8.981462 2 C s 159 -4.285719 6 O s 101 -4.184745 4 C s 97 -4.111294 4 C s 75 -3.758845 3 C pz 74 3.690978 3 C py 46 2.780382 2 C pz 155 2.674617 6 O s 188 2.032917 8 H s Vector 118 Occ=0.000000D+00 E= 1.218043D+00 MO Center= -3.3D-01, -3.8D-01, 7.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -10.756293 4 C s 68 10.392719 3 C s 72 7.081721 3 C s 39 -6.248847 2 C s 101 -5.789500 4 C s 155 -3.185299 6 O s 99 -2.998058 4 C py 10 2.958987 1 O s 69 -2.879814 3 C px 98 -2.714466 4 C px Vector 119 Occ=0.000000D+00 E= 1.231651D+00 MO Center= -9.7D-02, -2.3D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.454012 3 C s 43 6.384939 2 C s 97 -5.765310 4 C s 155 4.670455 6 O s 130 3.409451 5 O s 39 2.733484 2 C s 42 -2.737586 2 C pz 74 -2.381428 3 C py 93 2.388600 4 C s 75 2.352635 3 C pz Vector 120 Occ=0.000000D+00 E= 1.260799D+00 MO Center= -1.1D-02, 1.1D-01, 3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.584608 4 C s 130 -5.041411 5 O s 68 -5.008206 3 C s 155 4.552158 6 O s 39 4.457946 2 C s 101 4.115940 4 C s 72 3.154144 3 C s 43 -2.588959 2 C s 159 -2.550587 6 O s 237 2.013327 13 H s Vector 121 Occ=0.000000D+00 E= 1.271141D+00 MO Center= -2.2D-01, 7.0D-01, 3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.224628 2 C s 43 3.096418 2 C s 97 -3.003929 4 C s 41 -2.562737 2 C py 155 -2.482823 6 O s 70 -2.438539 3 C py 40 2.179669 2 C px 69 2.099194 3 C px 71 -2.092997 3 C pz 72 2.056451 3 C s Vector 122 Occ=0.000000D+00 E= 1.287496D+00 MO Center= 3.9D-02, 1.1D-01, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.255647 3 C s 39 -7.142058 2 C s 72 6.725839 3 C s 101 -4.948513 4 C s 155 -3.988514 6 O s 71 -3.334105 3 C pz 40 -3.310518 2 C px 126 -3.267108 5 O s 10 2.832972 1 O s 74 -2.293221 3 C py Vector 123 Occ=0.000000D+00 E= 1.296743D+00 MO Center= -3.3D-01, -5.4D-01, -3.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.447602 2 C s 68 -6.101038 3 C s 97 3.556477 4 C s 71 2.939870 3 C pz 64 2.865117 3 C s 100 -2.860542 4 C pz 130 -2.154308 5 O s 35 -1.990441 2 C s 70 -1.818566 3 C py 85 1.820673 3 C dyy Vector 124 Occ=0.000000D+00 E= 1.319832D+00 MO Center= -4.7D-01, -5.9D-01, 3.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.189353 2 C s 68 -5.489802 3 C s 70 -3.504897 3 C py 97 2.978968 4 C s 126 2.517756 5 O s 93 -2.345255 4 C s 64 2.260473 3 C s 72 -2.219901 3 C s 98 -2.091200 4 C px 111 -1.818911 4 C dxx Vector 125 Occ=0.000000D+00 E= 1.345029D+00 MO Center= -2.9D-01, 7.3D-02, 4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.028315 2 C s 97 -5.978130 4 C s 101 -5.024415 4 C s 68 3.785047 3 C s 41 -3.255931 2 C py 98 2.953744 4 C px 130 2.933734 5 O s 64 -2.869017 3 C s 217 2.410914 11 H s 114 2.308915 4 C dyy Vector 126 Occ=0.000000D+00 E= 1.367183D+00 MO Center= -1.6D-01, 5.7D-02, 2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.038077 4 C s 39 -6.424424 2 C s 72 5.883509 3 C s 43 -5.646681 2 C s 126 -3.060426 5 O s 93 -2.715903 4 C s 99 2.715731 4 C py 130 -2.674484 5 O s 187 2.594664 8 H s 35 2.323668 2 C s Vector 127 Occ=0.000000D+00 E= 1.374967D+00 MO Center= -1.7D-01, 2.1D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.099771 4 C s 72 5.417100 3 C s 41 4.950270 2 C py 10 -4.462971 1 O s 99 3.041564 4 C py 101 -2.522349 4 C s 39 -2.260197 2 C s 40 2.258598 2 C px 237 -2.159821 13 H s 93 -2.047818 4 C s Vector 128 Occ=0.000000D+00 E= 1.383638D+00 MO Center= 8.8D-02, -3.5D-02, 1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.918904 3 C s 101 3.466471 4 C s 10 2.622984 1 O s 247 -2.476111 14 H s 97 2.418686 4 C s 98 2.277977 4 C px 75 2.212869 3 C pz 35 -2.069313 2 C s 207 -1.976263 10 H s 126 -1.935106 5 O s Vector 129 Occ=0.000000D+00 E= 1.406577D+00 MO Center= -3.4D-01, -4.4D-01, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.445240 2 C s 43 4.763932 2 C s 72 -4.702661 3 C s 68 -4.543935 3 C s 155 -4.229216 6 O s 35 -2.665483 2 C s 42 2.459130 2 C pz 126 2.327406 5 O s 58 -2.032962 2 C dzz 69 1.907322 3 C px Vector 130 Occ=0.000000D+00 E= 1.418689D+00 MO Center= 2.2D-01, 1.2D+00, 6.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.166744 2 C s 72 8.088693 3 C s 43 -4.046096 2 C s 177 -3.469781 7 H s 97 -2.685334 4 C s 70 -2.315459 3 C py 74 2.267046 3 C py 159 -2.271093 6 O s 53 -1.806497 2 C dxx 98 -1.785500 4 C px Vector 131 Occ=0.000000D+00 E= 1.425764D+00 MO Center= -4.4D-01, -9.8D-01, -6.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.182773 4 C s 39 -3.372350 2 C s 227 -3.123959 12 H s 130 -2.781326 5 O s 43 -2.651107 2 C s 69 -2.556896 3 C px 68 2.523477 3 C s 111 -2.445532 4 C dxx 100 -2.400996 4 C pz 10 2.341981 1 O s Vector 132 Occ=0.000000D+00 E= 1.455382D+00 MO Center= -1.5D-01, 8.1D-03, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.841815 3 C s 72 3.485914 3 C s 39 3.454222 2 C s 42 2.500069 2 C pz 97 2.393057 4 C s 197 -2.304472 9 H s 43 -2.124030 2 C s 155 2.074780 6 O s 186 1.954130 8 H s 247 -1.888135 14 H s Vector 133 Occ=0.000000D+00 E= 1.482122D+00 MO Center= -3.9D-02, 3.2D-02, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.545898 2 C s 70 5.418612 3 C py 97 -5.123409 4 C s 101 -4.730965 4 C s 10 4.640164 1 O s 130 3.152311 5 O s 39 2.928286 2 C s 93 2.791895 4 C s 68 2.637406 3 C s 116 2.557143 4 C dzz Vector 134 Occ=0.000000D+00 E= 1.488477D+00 MO Center= 8.5D-02, 4.6D-01, 3.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.707458 3 C s 97 4.421754 4 C s 39 -3.812082 2 C s 72 3.537162 3 C s 186 -3.170857 8 H s 64 -2.952475 3 C s 101 2.943391 4 C s 69 2.912049 3 C px 247 -2.879639 14 H s 87 -2.422458 3 C dzz Vector 135 Occ=0.000000D+00 E= 1.496337D+00 MO Center= -3.0D-01, 4.1D-01, 2.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.006547 4 C s 43 -4.084320 2 C s 68 -3.226116 3 C s 39 -2.998769 2 C s 187 2.345666 8 H s 74 2.268979 3 C py 186 2.193399 8 H s 53 2.080637 2 C dxx 97 2.085366 4 C s 69 2.074887 3 C px Vector 136 Occ=0.000000D+00 E= 1.528399D+00 MO Center= -2.2D-01, 1.2D-01, -8.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.261548 2 C s 35 -5.577848 2 C s 14 -5.062391 1 O s 101 4.323447 4 C s 58 -3.775928 2 C dzz 53 -3.715191 2 C dxx 40 3.369975 2 C px 56 -3.253966 2 C dyy 159 -3.140423 6 O s 196 3.032371 9 H s Vector 137 Occ=0.000000D+00 E= 1.538529D+00 MO Center= -3.6D-01, -2.1D-01, 1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.077608 3 C s 97 4.980269 4 C s 43 -4.228312 2 C s 159 -4.218230 6 O s 64 -4.122686 3 C s 93 -4.020604 4 C s 71 -3.865387 3 C pz 216 3.609397 11 H s 87 -3.277916 3 C dzz 130 -3.223205 5 O s Vector 138 Occ=0.000000D+00 E= 1.550348D+00 MO Center= -7.1D-01, -1.3D+00, -3.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.299513 4 C s 101 12.006284 4 C s 72 -9.956453 3 C s 68 8.813489 3 C s 217 -3.316006 11 H s 39 -2.896526 2 C s 227 -2.828030 12 H s 130 -2.799406 5 O s 64 -2.783057 3 C s 116 -2.765047 4 C dzz Vector 139 Occ=0.000000D+00 E= 1.560872D+00 MO Center= -2.0D-01, -8.7D-02, 5.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.815518 4 C s 43 10.220904 2 C s 72 -10.129179 3 C s 68 -9.111319 3 C s 93 -5.104068 4 C s 130 -3.823914 5 O s 111 -3.538850 4 C dxx 116 -3.554413 4 C dzz 207 3.512241 10 H s 45 -3.385199 2 C py Vector 140 Occ=0.000000D+00 E= 1.594298D+00 MO Center= 9.8D-02, -4.1D-01, 3.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.516054 3 C s 43 6.992617 2 C s 39 6.305432 2 C s 101 -5.627015 4 C s 72 4.312759 3 C s 159 -4.075560 6 O s 207 -3.454371 10 H s 85 -2.787488 3 C dyy 69 2.649938 3 C px 14 -2.587571 1 O s Vector 141 Occ=0.000000D+00 E= 1.625932D+00 MO Center= -4.3D-01, -4.3D-01, -8.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.110111 4 C s 68 -16.204691 3 C s 93 -7.572964 4 C s 114 -6.033259 4 C dyy 64 5.575649 3 C s 72 5.127569 3 C s 111 -4.771584 4 C dxx 87 4.711681 3 C dzz 116 -4.428990 4 C dzz 101 -4.331845 4 C s Vector 142 Occ=0.000000D+00 E= 1.669299D+00 MO Center= 2.5D-01, -1.9D-01, 1.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.658238 4 C s 86 -2.849487 3 C dyz 206 -2.819112 10 H s 70 -2.336936 3 C py 39 2.187542 2 C s 155 -1.794656 6 O s 214 1.611583 10 H pz 207 -1.542143 10 H s 247 1.514056 14 H s 14 -1.389529 1 O s Vector 143 Occ=0.000000D+00 E= 1.709159D+00 MO Center= -2.1D-01, 2.2D-01, 3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 20.562302 3 C s 39 -17.978221 2 C s 35 6.193388 2 C s 64 -5.992860 3 C s 97 -5.375594 4 C s 87 -4.935324 3 C dzz 53 4.876122 2 C dxx 85 -4.341088 3 C dyy 43 4.196711 2 C s 58 4.040889 2 C dzz Vector 144 Occ=0.000000D+00 E= 1.719063D+00 MO Center= -3.3D-02, 1.9D-01, 6.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 19.245981 3 C s 39 -9.181473 2 C s 64 -6.779497 3 C s 87 -4.923852 3 C dzz 71 -4.518328 3 C pz 85 -4.140637 3 C dyy 35 3.758125 2 C s 82 -3.638473 3 C dxx 206 3.318569 10 H s 58 2.970645 2 C dzz Vector 145 Occ=0.000000D+00 E= 1.868416D+00 MO Center= 1.4D-01, -2.1D-01, -5.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -3.499505 3 C s 39 3.344824 2 C s 87 1.507264 3 C dzz 101 -1.502476 4 C s 97 1.455214 4 C s 72 1.421432 3 C s 155 1.405240 6 O s 64 1.379666 3 C s 112 -1.354151 4 C dxy 141 1.269587 5 O dxy Vector 146 Occ=0.000000D+00 E= 1.882542D+00 MO Center= 1.2D-01, 7.3D-01, 2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.063124 3 C s 101 -3.995453 4 C s 43 -3.054304 2 C s 97 -2.685892 4 C s 68 -2.382478 3 C s 71 1.716168 3 C pz 86 -1.648085 3 C dyz 186 -1.573420 8 H s 64 1.514500 3 C s 70 -1.384811 3 C py Vector 147 Occ=0.000000D+00 E= 1.923276D+00 MO Center= 4.0D-01, -2.3D-01, -4.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.164411 3 C s 68 5.063511 3 C s 43 -2.893230 2 C s 39 -1.882562 2 C s 97 -1.833734 4 C s 70 1.594490 3 C py 101 -1.334116 4 C s 86 1.185342 3 C dyz 84 -1.137756 3 C dxz 236 1.128841 13 H s Vector 148 Occ=0.000000D+00 E= 1.997844D+00 MO Center= 2.4D-01, 1.6D-01, 3.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.933421 4 C s 43 -2.582220 2 C s 70 -2.135977 3 C py 39 2.022240 2 C s 97 -1.912206 4 C s 72 -1.615828 3 C s 68 -1.526532 3 C s 115 -1.485644 4 C dyz 26 -1.114038 1 O dxz 159 1.108550 6 O s Vector 149 Occ=0.000000D+00 E= 2.021882D+00 MO Center= 1.2D-01, 8.5D-01, 4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.734454 4 C s 39 3.658852 2 C s 43 -3.256547 2 C s 41 -2.024849 2 C py 53 -1.952183 2 C dxx 83 1.954441 3 C dxy 70 -1.924417 3 C py 101 1.889239 4 C s 93 1.381629 4 C s 99 -1.214845 4 C py Vector 150 Occ=0.000000D+00 E= 2.072663D+00 MO Center= 6.5D-02, 3.5D-02, -1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.257108 3 C s 39 -5.677200 2 C s 10 2.137012 1 O s 97 -1.848529 4 C s 87 -1.779013 3 C dzz 40 -1.707716 2 C px 126 -1.584416 5 O s 113 -1.467155 4 C dxz 127 -1.409980 5 O px 64 -1.377814 3 C s Vector 151 Occ=0.000000D+00 E= 2.107219D+00 MO Center= 1.1D-02, 3.3D-01, 2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.145001 3 C s 97 -2.213518 4 C s 10 -2.146326 1 O s 84 -1.831969 3 C dxz 64 -1.691440 3 C s 130 1.658117 5 O s 41 1.599581 2 C py 55 1.606625 2 C dxz 71 -1.408961 3 C pz 43 1.396367 2 C s Vector 152 Occ=0.000000D+00 E= 2.191338D+00 MO Center= -9.5D-02, 2.2D-01, -1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.513226 1 O s 72 -3.796503 3 C s 97 -2.995251 4 C s 68 -2.791689 3 C s 126 2.182042 5 O s 11 -1.760065 1 O px 159 1.766689 6 O s 176 -1.606585 7 H s 129 1.584892 5 O pz 41 -1.512392 2 C py Vector 153 Occ=0.000000D+00 E= 2.211529D+00 MO Center= 1.1D-03, -1.1D-01, -3.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.994055 3 C s 101 3.128004 4 C s 64 -2.162062 3 C s 130 -2.128450 5 O s 72 -2.010958 3 C s 83 1.889361 3 C dxy 246 -1.833471 14 H s 57 -1.802541 2 C dyz 71 -1.683282 3 C pz 87 -1.633761 3 C dzz Vector 154 Occ=0.000000D+00 E= 2.237037D+00 MO Center= -4.1D-01, -6.9D-01, -8.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.146820 4 C s 126 -4.951536 5 O s 155 -2.912681 6 O s 68 -2.504079 3 C s 101 2.288238 4 C s 130 -2.136283 5 O s 113 2.067315 4 C dxz 69 1.992009 3 C px 129 -1.988998 5 O pz 99 1.786181 4 C py Vector 155 Occ=0.000000D+00 E= 2.273188D+00 MO Center= 2.6D-01, 1.2D-01, 5.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.847065 3 C s 10 5.995932 1 O s 39 -5.338711 2 C s 126 -3.177336 5 O s 43 -2.603266 2 C s 129 -2.092562 5 O pz 155 -1.950958 6 O s 101 1.830209 4 C s 176 -1.805813 7 H s 11 -1.793068 1 O px Vector 156 Occ=0.000000D+00 E= 2.279288D+00 MO Center= 6.0D-01, -3.2D-01, -2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.795244 6 O s 72 -7.179739 3 C s 68 -6.851690 3 C s 159 3.532159 6 O s 71 2.754613 3 C pz 156 -2.667107 6 O px 69 -2.542686 3 C px 158 2.503751 6 O pz 101 2.209638 4 C s 176 1.995161 7 H s Vector 157 Occ=0.000000D+00 E= 2.325801D+00 MO Center= 3.5D-01, 1.0D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 6.337766 7 H s 43 -4.739838 2 C s 97 -4.417399 4 C s 12 -4.130505 1 O py 10 -3.633388 1 O s 236 3.531896 13 H s 126 -3.418074 5 O s 155 -3.103207 6 O s 246 2.998337 14 H s 72 2.761949 3 C s Vector 158 Occ=0.000000D+00 E= 2.358830D+00 MO Center= 3.2D-01, 2.2D-01, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.430448 3 C s 43 -4.895173 2 C s 126 4.818876 5 O s 236 -4.705361 13 H s 176 4.558087 7 H s 246 -4.079707 14 H s 97 3.758114 4 C s 10 -3.066495 1 O s 127 2.931243 5 O px 12 -2.774971 1 O py Vector 159 Occ=0.000000D+00 E= 2.382340D+00 MO Center= 3.9D-01, -3.6D-01, -6.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.992935 3 C s 246 -5.983055 14 H s 155 5.578491 6 O s 126 -5.246607 5 O s 236 5.006583 13 H s 68 -4.642086 3 C s 43 -4.106521 2 C s 157 3.321693 6 O py 127 -2.932908 5 O px 39 2.813102 2 C s Vector 160 Occ=0.000000D+00 E= 2.643036D+00 MO Center= 1.9D-01, 1.2D+00, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.024302 3 C s 43 7.891914 2 C s 39 2.909700 2 C s 14 -2.159957 1 O s 97 -2.156507 4 C s 74 -1.861064 3 C py 159 1.509594 6 O s 130 1.414606 5 O s 226 1.375005 12 H s 176 1.275038 7 H s Vector 161 Occ=0.000000D+00 E= 2.653176D+00 MO Center= 7.6D-01, 2.9D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.762306 3 C s 159 -3.402349 6 O s 68 2.632125 3 C s 39 2.125286 2 C s 43 -2.111605 2 C s 155 1.945136 6 O s 206 -1.812080 10 H s 196 1.424548 9 H s 74 1.387456 3 C py 69 1.220832 3 C px Vector 162 Occ=0.000000D+00 E= 2.691356D+00 MO Center= -3.3D-01, -4.2D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.644403 4 C s 43 -3.366229 2 C s 68 -3.053084 3 C s 39 2.581961 2 C s 130 -2.044771 5 O s 126 1.989482 5 O s 74 1.696584 3 C py 236 1.522124 13 H s 155 1.317444 6 O s 237 -1.230248 13 H s Vector 163 Occ=0.000000D+00 E= 2.800728D+00 MO Center= -1.9D-01, 3.6D-01, 3.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -4.555146 3 C s 43 4.410149 2 C s 196 3.296836 9 H s 42 -2.327584 2 C pz 186 -2.206435 8 H s 10 -2.126761 1 O s 39 1.985222 2 C s 226 1.863197 12 H s 206 -1.750889 10 H s 40 1.721277 2 C px Vector 164 Occ=0.000000D+00 E= 2.818297D+00 MO Center= -9.4D-01, -6.7D-01, 1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.935823 3 C s 101 -5.052541 4 C s 216 -4.294467 11 H s 97 3.691079 4 C s 43 -2.348598 2 C s 186 -2.282543 8 H s 206 2.241689 10 H s 98 -1.679864 4 C px 68 -1.627860 3 C s 215 1.315509 11 H s Vector 165 Occ=0.000000D+00 E= 2.884604D+00 MO Center= -3.2D-01, -8.2D-03, 4.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.011665 3 C s 43 1.836874 2 C s 196 1.738023 9 H s 186 1.645523 8 H s 126 1.368129 5 O s 97 1.338366 4 C s 72 1.235674 3 C s 71 1.166954 3 C pz 70 1.112886 3 C py 101 -1.116372 4 C s Vector 166 Occ=0.000000D+00 E= 2.968879D+00 MO Center= -1.7D-01, -1.2D+00, -3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.371651 4 C s 226 4.214409 12 H s 98 -2.739456 4 C px 126 2.583215 5 O s 97 -2.134200 4 C s 72 -1.691386 3 C s 130 -1.638190 5 O s 216 -1.513575 11 H s 186 1.476227 8 H s 246 1.355178 14 H s Vector 167 Occ=0.000000D+00 E= 3.006152D+00 MO Center= -1.5D-01, -3.8D-01, 6.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.600754 2 C s 206 3.575531 10 H s 71 -2.680313 3 C pz 155 -2.205299 6 O s 97 1.980856 4 C s 196 1.723347 9 H s 39 -1.711174 2 C s 10 1.328745 1 O s 72 -1.266481 3 C s 216 1.253007 11 H s Vector 168 Occ=0.000000D+00 E= 3.027701D+00 MO Center= -4.0D-01, -8.9D-03, 3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.052436 3 C s 43 -5.954021 2 C s 97 -3.830381 4 C s 186 -3.161358 8 H s 196 -2.685116 9 H s 10 -2.565775 1 O s 14 2.241275 1 O s 216 2.219335 11 H s 101 -1.864383 4 C s 206 1.711766 10 H s Vector 169 Occ=0.000000D+00 E= 3.169434D+00 MO Center= -7.9D-01, -7.7D-01, -5.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.560844 5 O s 130 -4.269142 5 O s 43 -4.072699 2 C s 101 2.979036 4 C s 10 -2.297810 1 O s 39 2.051674 2 C s 216 2.021042 11 H s 140 -1.899793 5 O dxx 14 1.778233 1 O s 143 -1.728458 5 O dyy Vector 170 Occ=0.000000D+00 E= 3.195650D+00 MO Center= 6.4D-02, -3.1D-01, 6.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.005622 6 O s 39 -3.494856 2 C s 126 3.424337 5 O s 72 3.153039 3 C s 206 2.790819 10 H s 159 -2.610404 6 O s 97 -2.439845 4 C s 216 2.130382 11 H s 226 2.075405 12 H s 130 -1.952450 5 O s Vector 171 Occ=0.000000D+00 E= 3.215128D+00 MO Center= -2.2D-01, 8.7D-01, 5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.499774 3 C s 155 -2.471008 6 O s 72 2.454438 3 C s 101 -2.311504 4 C s 14 2.287789 1 O s 43 -2.251420 2 C s 10 -2.233573 1 O s 39 -2.102475 2 C s 196 1.752969 9 H s 186 -1.238501 8 H s Vector 172 Occ=0.000000D+00 E= 3.250200D+00 MO Center= 1.3D-01, 6.2D-01, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.707066 3 C s 10 -5.476963 1 O s 43 -5.175028 2 C s 68 -4.523646 3 C s 101 -3.060116 4 C s 14 2.945276 1 O s 155 2.677309 6 O s 97 2.153886 4 C s 39 1.928947 2 C s 27 1.764889 1 O dyy Vector 173 Occ=0.000000D+00 E= 3.302344D+00 MO Center= 4.0D-01, -1.7D-01, 2.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.127623 3 C s 155 6.425678 6 O s 101 -5.647921 4 C s 159 -5.668989 6 O s 43 -3.605834 2 C s 39 2.812477 2 C s 206 -2.337154 10 H s 68 -2.180527 3 C s 75 -2.045236 3 C pz 97 1.951336 4 C s Vector 174 Occ=0.000000D+00 E= 3.319765D+00 MO Center= -6.8D-01, -7.3D-01, -2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.835513 5 O s 72 -3.625155 3 C s 101 3.478817 4 C s 10 -2.611039 1 O s 155 -2.597678 6 O s 130 -2.576964 5 O s 39 2.238704 2 C s 196 -1.759686 9 H s 186 -1.603585 8 H s 68 1.436199 3 C s Vector 175 Occ=0.000000D+00 E= 3.387724D+00 MO Center= -5.1D-01, -5.8D-01, -2.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.823601 1 O s 97 -3.339138 4 C s 226 -1.766124 12 H s 70 -1.655768 3 C py 99 -1.647598 4 C py 216 -1.651634 11 H s 93 1.615859 4 C s 112 -1.460089 4 C dxy 14 -1.433308 1 O s 113 -1.395472 4 C dxz Vector 176 Occ=0.000000D+00 E= 3.427392D+00 MO Center= -1.8D-01, 1.1D-01, 4.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.543611 5 O s 39 3.426040 2 C s 10 3.279736 1 O s 72 -2.940918 3 C s 43 1.958763 2 C s 101 1.920325 4 C s 70 -1.878051 3 C py 41 -1.823818 2 C py 155 -1.763512 6 O s 54 -1.350267 2 C dxy Vector 177 Occ=0.000000D+00 E= 3.469846D+00 MO Center= -3.2D-01, -1.1D-01, 2.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.337475 1 O s 43 3.805275 2 C s 155 3.330916 6 O s 72 -2.523451 3 C s 126 2.436036 5 O s 71 2.116236 3 C pz 226 -1.850477 12 H s 68 -1.704912 3 C s 14 -1.565221 1 O s 36 -1.528512 2 C px Vector 178 Occ=0.000000D+00 E= 3.472869D+00 MO Center= -4.6D-01, -7.0D-01, 9.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.229722 5 O s 68 -3.415483 3 C s 155 -2.073790 6 O s 96 1.827801 4 C pz 100 1.836274 4 C pz 39 1.713748 2 C s 69 1.609237 3 C px 114 1.507120 4 C dyy 101 -1.427715 4 C s 129 1.411567 5 O pz Vector 179 Occ=0.000000D+00 E= 3.517821D+00 MO Center= -1.4D-01, -2.0D-01, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.385211 6 O s 68 -3.429131 3 C s 39 2.331080 2 C s 43 2.055816 2 C s 84 1.956857 3 C dxz 156 -1.777175 6 O px 70 -1.723686 3 C py 126 1.694589 5 O s 226 1.689247 12 H s 97 -1.643298 4 C s Vector 180 Occ=0.000000D+00 E= 3.542962D+00 MO Center= -3.1D-01, -2.7D-01, 9.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 2.080543 11 H s 226 -1.424446 12 H s 94 1.393643 4 C px 43 1.168359 2 C s 98 1.170056 4 C px 67 1.149610 3 C pz 96 -1.082958 4 C pz 206 -1.079428 10 H s 40 -1.028568 2 C px 55 -1.011382 2 C dxz Vector 181 Occ=0.000000D+00 E= 3.550054D+00 MO Center= -3.6D-01, 1.4D-01, 3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.337004 3 C s 186 -2.762725 8 H s 97 -2.552563 4 C s 39 -2.539409 2 C s 71 -2.169443 3 C pz 38 -2.136022 2 C pz 10 2.042719 1 O s 57 -1.946035 2 C dyz 99 -1.786782 4 C py 126 1.607315 5 O s Vector 182 Occ=0.000000D+00 E= 3.584720D+00 MO Center= -4.4D-01, -4.0D-01, 6.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.308654 6 O s 72 3.022745 3 C s 71 -2.170449 3 C pz 43 -2.025951 2 C s 97 -1.986759 4 C s 68 1.797331 3 C s 42 1.739922 2 C pz 186 1.713469 8 H s 69 1.519975 3 C px 115 1.455697 4 C dyz Vector 183 Occ=0.000000D+00 E= 3.590655D+00 MO Center= -4.5D-01, -5.7D-02, 1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.480016 4 C s 72 -2.224934 3 C s 64 -1.983297 3 C s 126 1.932089 5 O s 186 1.933538 8 H s 206 1.940828 10 H s 101 1.855860 4 C s 10 1.658733 1 O s 68 -1.496273 3 C s 113 1.360408 4 C dxz Vector 184 Occ=0.000000D+00 E= 3.623298D+00 MO Center= -1.2D-01, -4.0D-01, 2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.943914 4 C s 43 2.702726 2 C s 70 2.250964 3 C py 35 -2.047730 2 C s 98 1.870942 4 C px 206 1.677151 10 H s 75 -1.578822 3 C pz 155 1.459088 6 O s 39 1.416016 2 C s 66 1.399653 3 C py Vector 185 Occ=0.000000D+00 E= 3.637676D+00 MO Center= -1.5D-01, 2.7D-01, 4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 3.394977 9 H s 97 3.057594 4 C s 14 -2.373883 1 O s 35 -2.345012 2 C s 39 2.290269 2 C s 83 -2.228595 3 C dxy 155 -2.204903 6 O s 40 2.193553 2 C px 72 -2.049843 3 C s 36 1.880811 2 C px Vector 186 Occ=0.000000D+00 E= 3.651241D+00 MO Center= -3.1D-01, -1.2D-01, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.318842 4 C s 72 -2.903433 3 C s 70 -2.481695 3 C py 39 2.186647 2 C s 226 -2.138364 12 H s 10 -2.093904 1 O s 99 -1.868972 4 C py 95 -1.828430 4 C py 83 1.765537 3 C dxy 126 1.619272 5 O s Vector 187 Occ=0.000000D+00 E= 3.680577D+00 MO Center= -6.2D-02, 2.0D-01, 3.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -3.431847 3 C s 39 3.385862 2 C s 155 2.709656 6 O s 97 -2.628434 4 C s 206 -2.274831 10 H s 71 2.211184 3 C pz 196 1.946717 9 H s 72 -1.854560 3 C s 35 -1.787563 2 C s 87 1.715748 3 C dzz Vector 188 Occ=0.000000D+00 E= 3.700269D+00 MO Center= -4.5D-01, -5.8D-01, -7.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.891336 3 C s 43 -1.745000 2 C s 186 -1.713350 8 H s 216 1.526193 11 H s 83 1.429391 3 C dxy 97 1.400314 4 C s 95 1.263141 4 C py 93 -1.251413 4 C s 130 -1.204351 5 O s 96 -1.167627 4 C pz Vector 189 Occ=0.000000D+00 E= 3.726073D+00 MO Center= -2.9D-01, -2.3D-03, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.197642 2 C s 226 1.650253 12 H s 68 -1.634133 3 C s 86 1.621233 3 C dyz 216 1.585185 11 H s 186 -1.557564 8 H s 126 -1.389664 5 O s 42 -1.365134 2 C pz 58 1.293315 2 C dzz 114 -1.282108 4 C dyy Vector 190 Occ=0.000000D+00 E= 3.737294D+00 MO Center= -8.4D-02, -4.2D-01, 1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.478114 3 C s 68 4.117742 3 C s 43 -3.695502 2 C s 86 2.992486 3 C dyz 206 2.947181 10 H s 39 -2.776492 2 C s 159 -2.612976 6 O s 216 2.617302 11 H s 64 -2.229705 3 C s 84 -1.965578 3 C dxz Vector 191 Occ=0.000000D+00 E= 3.773162D+00 MO Center= 4.1D-02, -5.6D-02, 2.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.273355 3 C s 39 -3.779026 2 C s 43 -3.394410 2 C s 87 -2.734941 3 C dzz 72 2.648405 3 C s 101 2.585135 4 C s 130 -2.198661 5 O s 206 2.106040 10 H s 64 -2.038847 3 C s 97 1.849175 4 C s Vector 192 Occ=0.000000D+00 E= 3.827554D+00 MO Center= -3.1D-01, -1.0D-01, 2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.904294 2 C s 101 -3.090751 4 C s 39 2.316116 2 C s 55 2.241892 2 C dxz 97 -2.179838 4 C s 84 -2.093535 3 C dxz 68 1.688769 3 C s 113 1.627959 4 C dxz 226 -1.541372 12 H s 98 1.462093 4 C px Vector 193 Occ=0.000000D+00 E= 3.873711D+00 MO Center= 6.0D-01, 1.0D+00, 2.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.419216 3 C s 39 2.338146 2 C s 71 1.678316 3 C pz 57 1.403366 2 C dyz 43 1.252889 2 C s 72 -1.238789 3 C s 97 -0.897587 4 C s 247 0.876935 14 H s 64 0.774686 3 C s 35 -0.758053 2 C s Vector 194 Occ=0.000000D+00 E= 3.889250D+00 MO Center= 4.7D-01, 7.2D-01, 1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.159335 3 C s 39 -1.904784 2 C s 43 -1.725782 2 C s 155 -1.571987 6 O s 68 1.521929 3 C s 101 -1.390335 4 C s 196 -1.246266 9 H s 186 1.063239 8 H s 97 -1.039318 4 C s 55 -1.019117 2 C dxz Vector 195 Occ=0.000000D+00 E= 3.906765D+00 MO Center= -9.5D-03, -4.4D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.942966 3 C s 97 -2.108180 4 C s 71 -1.903234 3 C pz 72 1.820037 3 C s 64 -1.614953 3 C s 98 -1.567464 4 C px 206 1.402457 10 H s 155 -1.349699 6 O s 87 -1.327559 3 C dzz 226 1.257704 12 H s Vector 196 Occ=0.000000D+00 E= 3.941715D+00 MO Center= -5.1D-01, 1.6D-01, 3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.250425 3 C s 43 -4.143418 2 C s 101 -1.703349 4 C s 159 -1.464034 6 O s 126 -1.298751 5 O s 74 1.122005 3 C py 99 1.019234 4 C py 45 0.976156 2 C py 206 -0.944658 10 H s 227 0.899235 12 H s Vector 197 Occ=0.000000D+00 E= 3.981880D+00 MO Center= -7.2D-01, -1.3D+00, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.455450 3 C s 39 -1.817796 2 C s 98 1.180058 4 C px 72 0.849965 3 C s 10 0.845055 1 O s 130 0.754591 5 O s 216 0.746435 11 H s 55 0.710503 2 C dxz 224 -0.681678 11 H pz 99 -0.658232 4 C py Vector 198 Occ=0.000000D+00 E= 3.986851D+00 MO Center= -3.2D-01, 2.7D-01, 5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.705020 3 C s 43 -2.990993 2 C s 101 -2.908992 4 C s 206 -2.104142 10 H s 155 -1.595799 6 O s 69 1.433336 3 C px 97 -1.339244 4 C s 207 -1.283293 10 H s 86 -1.158332 3 C dyz 214 1.014885 10 H pz Vector 199 Occ=0.000000D+00 E= 4.043231D+00 MO Center= -2.8D-01, -1.2D-01, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.969330 3 C s 101 -2.947754 4 C s 68 1.196851 3 C s 40 -1.046671 2 C px 186 -1.032334 8 H s 14 0.961961 1 O s 159 -0.886491 6 O s 71 0.881879 3 C pz 103 -0.880795 4 C py 226 0.861336 12 H s Vector 200 Occ=0.000000D+00 E= 4.058970D+00 MO Center= -1.6D-01, 4.8D-01, 5.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.445822 2 C s 101 -1.187725 4 C s 130 1.020699 5 O s 100 0.947983 4 C pz 41 0.927898 2 C py 10 -0.918731 1 O s 70 0.834984 3 C py 42 0.776689 2 C pz 126 0.774903 5 O s 155 0.660752 6 O s Vector 201 Occ=0.000000D+00 E= 4.069100D+00 MO Center= -1.4D-01, 3.1D-01, 2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.011234 3 C s 72 2.900703 3 C s 101 -2.725353 4 C s 155 -2.551379 6 O s 126 1.451755 5 O s 69 1.266578 3 C px 159 -1.263216 6 O s 64 -1.199725 3 C s 87 -1.126012 3 C dzz 70 0.980274 3 C py Vector 202 Occ=0.000000D+00 E= 4.123659D+00 MO Center= -1.8D-01, -8.0D-01, -1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.562551 2 C s 39 2.485006 2 C s 72 -2.342495 3 C s 98 1.303209 4 C px 216 1.273228 11 H s 41 -1.079678 2 C py 69 1.031857 3 C px 68 -0.888044 3 C s 130 0.889175 5 O s 75 0.828277 3 C pz Vector 203 Occ=0.000000D+00 E= 4.158595D+00 MO Center= -3.8D-02, 3.8D-01, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.958022 4 C s 68 -2.489583 3 C s 155 2.347190 6 O s 43 2.267200 2 C s 126 -1.306962 5 O s 71 1.284274 3 C pz 72 -1.276881 3 C s 14 -1.061306 1 O s 100 -0.977569 4 C pz 93 -0.890231 4 C s Vector 204 Occ=0.000000D+00 E= 4.169875D+00 MO Center= -2.4D-01, 1.8D-02, 3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.571895 3 C s 68 3.344408 3 C s 97 -2.650087 4 C s 43 -1.749531 2 C s 101 -1.239808 4 C s 40 1.180200 2 C px 155 -1.133837 6 O s 159 -1.034807 6 O s 98 -0.966801 4 C px 64 -0.937344 3 C s Vector 205 Occ=0.000000D+00 E= 4.190681D+00 MO Center= 4.0D-02, -6.5D-01, 2.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.920121 4 C s 72 -1.761501 3 C s 39 1.681077 2 C s 69 1.590302 3 C px 155 -1.409568 6 O s 206 1.376957 10 H s 71 -1.294769 3 C pz 212 -0.973015 10 H px 207 0.793599 10 H s 209 0.787615 10 H px Vector 206 Occ=0.000000D+00 E= 4.199410D+00 MO Center= -1.2D-01, 6.1D-01, 6.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.260998 3 C s 39 2.238154 2 C s 40 1.437198 2 C px 177 -1.402807 7 H s 43 -1.315427 2 C s 70 -1.103086 3 C py 41 0.954302 2 C py 196 0.809721 9 H s 16 0.803132 1 O py 226 -0.747001 12 H s Vector 207 Occ=0.000000D+00 E= 4.219809D+00 MO Center= -3.8D-01, -3.0D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.198103 4 C s 43 -1.822711 2 C s 155 -1.778012 6 O s 237 -1.516024 13 H s 101 1.455073 4 C s 93 -1.373388 4 C s 99 1.356586 4 C py 42 1.160902 2 C pz 40 1.088768 2 C px 10 -1.047666 1 O s Vector 208 Occ=0.000000D+00 E= 4.226725D+00 MO Center= -3.0D-02, -8.4D-02, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.639760 3 C s 39 -2.943041 2 C s 97 -2.246506 4 C s 40 -1.641092 2 C px 10 1.498713 1 O s 247 -1.258937 14 H s 237 -1.211302 13 H s 14 1.142612 1 O s 64 -1.138847 3 C s 126 1.114039 5 O s Vector 209 Occ=0.000000D+00 E= 4.256457D+00 MO Center= -1.0D-01, 1.4D-01, -9.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.749887 1 O s 39 -1.685742 2 C s 68 1.501726 3 C s 126 -1.387364 5 O s 247 1.287285 14 H s 177 -1.104425 7 H s 72 1.024217 3 C s 159 -1.015368 6 O s 14 0.966903 1 O s 12 -0.951629 1 O py Vector 210 Occ=0.000000D+00 E= 4.288441D+00 MO Center= -4.2D-01, -5.9D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.558317 4 C s 43 1.540952 2 C s 101 -1.505040 4 C s 70 1.445686 3 C py 126 -1.403746 5 O s 41 1.177059 2 C py 99 1.093737 4 C py 247 -0.990533 14 H s 69 0.979757 3 C px 216 0.941190 11 H s Vector 211 Occ=0.000000D+00 E= 4.325609D+00 MO Center= 1.0D-01, -1.4D-01, 3.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.273266 4 C s 101 3.021028 4 C s 70 1.884308 3 C py 93 -1.453852 4 C s 247 -1.363633 14 H s 43 -1.330381 2 C s 68 1.253909 3 C s 130 -1.259462 5 O s 64 -1.213206 3 C s 87 -1.139134 3 C dzz Vector 212 Occ=0.000000D+00 E= 4.347970D+00 MO Center= 3.8D-01, 1.6D-01, 1.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.179550 4 C s 68 -3.076943 3 C s 155 2.248448 6 O s 72 -2.072010 3 C s 126 -1.810296 5 O s 70 -1.689439 3 C py 101 1.583994 4 C s 130 -1.411848 5 O s 86 1.372687 3 C dyz 177 1.223857 7 H s Vector 213 Occ=0.000000D+00 E= 4.392172D+00 MO Center= -2.9D-01, 5.1D-01, 5.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.224037 2 C s 196 -1.714133 9 H s 101 -1.445160 4 C s 10 -1.332029 1 O s 69 -1.333030 3 C px 58 1.072412 2 C dzz 37 1.055314 2 C py 55 -1.043427 2 C dxz 186 -1.006559 8 H s 66 1.000761 3 C py Vector 214 Occ=0.000000D+00 E= 4.607850D+00 MO Center= -5.0D-01, -6.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.084211 4 C s 207 -1.367546 10 H s 68 1.340858 3 C s 126 -1.343364 5 O s 217 -1.293920 11 H s 43 1.201654 2 C s 72 1.206572 3 C s 159 -1.164077 6 O s 155 -1.132268 6 O s 69 0.940299 3 C px Vector 215 Occ=0.000000D+00 E= 4.848493D+00 MO Center= -4.8D-01, 9.8D-02, 3.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.117449 2 C s 101 -2.322460 4 C s 66 -1.439475 3 C py 97 1.395469 4 C s 53 1.086216 2 C dxx 35 1.053147 2 C s 37 -0.952110 2 C py 70 -0.916603 3 C py 95 -0.888031 4 C py 93 -0.842081 4 C s Vector 216 Occ=0.000000D+00 E= 4.964094D+00 MO Center= 6.2D-02, -6.1D-01, 6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.547501 3 C s 43 -3.081305 2 C s 101 -2.023185 4 C s 97 1.357412 4 C s 68 -1.342593 3 C s 207 -1.116894 10 H s 67 -0.993319 3 C pz 211 -0.960251 10 H pz 64 0.894800 3 C s 114 -0.878992 4 C dyy Vector 217 Occ=0.000000D+00 E= 5.055241D+00 MO Center= -5.4D-01, 3.7D-01, 2.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.288030 4 C s 38 -1.096714 2 C pz 72 1.066685 3 C s 196 0.937149 9 H s 49 0.912782 2 C dxz 101 -0.730657 4 C s 68 -0.681238 3 C s 86 0.649497 3 C dyz 191 -0.621169 8 H pz 124 0.611038 5 O py Vector 218 Occ=0.000000D+00 E= 5.088230D+00 MO Center= -8.3D-01, -1.4D+00, -3.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.386688 3 C s 43 -1.170221 2 C s 94 1.174980 4 C px 39 1.003914 2 C s 226 -0.906678 12 H s 216 0.857385 11 H s 219 0.741567 11 H px 230 -0.731538 12 H py 227 0.676582 12 H s 95 -0.672930 4 C py Vector 219 Occ=0.000000D+00 E= 5.109316D+00 MO Center= 5.9D-01, 1.5D+00, 9.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.380743 3 C s 9 1.334384 1 O pz 46 -1.251376 2 C pz 72 -1.248076 3 C s 39 -1.128060 2 C s 5 -1.042866 1 O pz 13 -1.032423 1 O pz 75 1.012129 3 C pz 198 0.987403 9 H s 188 -0.747402 8 H s Vector 220 Occ=0.000000D+00 E= 5.145096D+00 MO Center= -5.4D-01, -6.1D-01, -9.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.690973 2 C s 97 1.613826 4 C s 126 -1.446090 5 O s 75 1.428711 3 C pz 72 -1.212529 3 C s 124 1.218321 5 O py 74 -1.121778 3 C py 120 -0.944801 5 O py 208 -0.917323 10 H s 128 -0.864056 5 O py Vector 221 Occ=0.000000D+00 E= 5.164708D+00 MO Center= 6.0D-01, 1.8D-01, 3.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.361969 3 C s 155 -1.403405 6 O s 39 -1.098282 2 C s 156 0.917745 6 O px 154 -0.911147 6 O pz 64 -0.905025 3 C s 186 -0.903297 8 H s 43 0.892319 2 C s 46 0.881374 2 C pz 97 0.833285 4 C s Vector 222 Occ=0.000000D+00 E= 5.507304D+00 MO Center= 3.7D-01, 1.4D+00, 8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.615033 4 C s 39 1.812293 2 C s 97 1.657643 4 C s 72 -1.590245 3 C s 7 -1.430777 1 O px 3 1.000302 1 O px 36 -0.875677 2 C px 55 -0.862989 2 C dxz 74 0.797068 3 C py 27 0.756736 1 O dyy Vector 223 Occ=0.000000D+00 E= 5.601669D+00 MO Center= 3.1D-01, -2.8D-01, -4.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.295448 3 C s 39 -1.809511 2 C s 97 1.530574 4 C s 43 1.075173 2 C s 155 -1.039849 6 O s 206 -1.016705 10 H s 154 0.920102 6 O pz 84 0.865703 3 C dxz 123 0.843615 5 O px 152 -0.801494 6 O px Vector 224 Occ=0.000000D+00 E= 5.611787D+00 MO Center= -6.8D-02, -7.0D-01, -8.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.194036 3 C s 97 -3.685821 4 C s 155 -1.066414 6 O s 64 -1.012488 3 C s 87 -0.994152 3 C dzz 123 -0.977564 5 O px 125 -0.915059 5 O pz 93 0.810339 4 C s 116 0.797836 4 C dzz 126 0.798379 5 O s Vector 225 Occ=0.000000D+00 E= 5.992542D+00 MO Center= -7.0D-01, -6.4D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.360499 3 C s 236 -1.636118 13 H s 39 -1.486085 2 C s 123 1.396428 5 O px 125 -1.207776 5 O pz 142 -1.149171 5 O dxz 140 0.943118 5 O dxx 64 -0.907852 3 C s 206 0.844712 10 H s 119 -0.806862 5 O px Vector 226 Occ=0.000000D+00 E= 6.018890D+00 MO Center= 9.9D-01, 5.6D-01, 2.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.669275 2 C s 39 1.331780 2 C s 246 -1.203299 14 H s 8 -1.191002 1 O py 153 1.164751 6 O py 152 1.092301 6 O px 35 -0.856482 2 C s 170 0.758151 6 O dxy 14 -0.730431 1 O s 176 0.728800 7 H s Vector 227 Occ=0.000000D+00 E= 6.039432D+00 MO Center= 7.1D-01, 8.7D-01, 4.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.516255 1 O py 176 -1.032934 7 H s 153 0.943771 6 O py 4 -0.897538 1 O py 246 -0.847112 14 H s 68 -0.804207 3 C s 152 0.751840 6 O px 86 -0.711983 3 C dyz 170 0.663678 6 O dxy 43 0.659048 2 C s Vector 228 Occ=0.000000D+00 E= 6.917007D+00 MO Center= -1.1D-01, -5.5D-01, -1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 1.377257 5 O dxy 68 1.368506 3 C s 97 -0.880547 4 C s 141 -0.828889 5 O dxy 43 -0.718025 2 C s 101 0.595629 4 C s 166 0.532128 6 O dyy 155 -0.506772 6 O s 165 -0.507640 6 O dxz 87 -0.490472 3 C dzz Vector 229 Occ=0.000000D+00 E= 6.942250D+00 MO Center= 4.7D-01, 1.4D+00, 8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.659309 3 C s 22 -1.327745 1 O dyz 101 -1.089872 4 C s 68 -1.067356 3 C s 39 0.872248 2 C s 28 0.848695 1 O dyz 19 0.818197 1 O dxy 186 -0.565894 8 H s 135 -0.555451 5 O dxy 43 -0.515900 2 C s Vector 230 Occ=0.000000D+00 E= 6.953690D+00 MO Center= 5.1D-01, -3.9D-01, -6.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.672139 3 C s 43 -1.004715 2 C s 97 -0.932233 4 C s 135 -0.878761 5 O dxy 68 0.840066 3 C s 167 -0.698204 6 O dyz 166 0.685469 6 O dyy 165 -0.599732 6 O dxz 141 0.582003 5 O dxy 168 -0.513063 6 O dzz Vector 231 Occ=0.000000D+00 E= 7.011506D+00 MO Center= 6.3D-01, 8.6D-01, 4.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -0.887312 3 C s 20 0.881919 1 O dxz 97 0.853647 4 C s 164 0.624657 6 O dxy 26 -0.591840 1 O dxz 57 -0.584580 2 C dyz 138 0.584003 5 O dyz 23 0.565600 1 O dzz 42 -0.565394 2 C pz 167 -0.565626 6 O dyz Vector 232 Occ=0.000000D+00 E= 7.031051D+00 MO Center= 8.0D-02, 3.0D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -0.941018 5 O dyz 43 0.900627 2 C s 101 -0.795637 4 C s 10 0.733212 1 O s 22 0.664162 1 O dyz 144 0.654278 5 O dyz 18 -0.562898 1 O dxx 115 0.549579 4 C dyz 23 0.515318 1 O dzz 39 0.482968 2 C s Vector 233 Occ=0.000000D+00 E= 7.082452D+00 MO Center= 5.1D-01, 7.3D-01, 2.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.493752 1 O s 20 -1.247769 1 O dxz 68 0.966621 3 C s 26 0.917929 1 O dxz 39 -0.889867 2 C s 176 -0.803356 7 H s 43 0.645583 2 C s 19 0.636081 1 O dxy 11 -0.603151 1 O px 54 -0.505107 2 C dxy Vector 234 Occ=0.000000D+00 E= 7.089961D+00 MO Center= -9.7D-02, -9.3D-02, -6.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.792589 3 C s 39 -1.997786 2 C s 72 -1.397723 3 C s 97 1.252068 4 C s 64 -1.125939 3 C s 138 1.070193 5 O dyz 43 0.914383 2 C s 71 -0.825351 3 C pz 144 -0.776770 5 O dyz 87 -0.716664 3 C dzz Vector 235 Occ=0.000000D+00 E= 7.157178D+00 MO Center= -4.6D-02, -4.5D-01, -9.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.819048 3 C s 126 -1.999175 5 O s 64 -1.179064 3 C s 127 -1.062353 5 O px 236 0.963776 13 H s 97 -0.943434 4 C s 136 0.939689 5 O dxz 82 -0.879973 3 C dxx 101 0.861769 4 C s 164 -0.816454 6 O dxy Vector 236 Occ=0.000000D+00 E= 7.188776D+00 MO Center= 7.5D-01, 3.0D-01, -2.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.453184 6 O s 10 -1.786424 1 O s 246 -1.104675 14 H s 167 -1.082740 6 O dyz 158 0.903843 6 O pz 157 0.858464 6 O py 165 0.854561 6 O dxz 173 0.852128 6 O dyz 72 -0.831048 3 C s 176 0.778557 7 H s Vector 237 Occ=0.000000D+00 E= 7.256220D+00 MO Center= -6.2D-01, -6.1D-01, -1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.954695 5 O s 155 -1.469588 6 O s 97 -1.226722 4 C s 68 1.135050 3 C s 10 1.064139 1 O s 138 1.048831 5 O dyz 101 -1.019794 4 C s 144 -0.929260 5 O dyz 129 0.891548 5 O pz 93 -0.857633 4 C s Vector 238 Occ=0.000000D+00 E= 7.304921D+00 MO Center= 1.1D+00, 6.5D-03, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.552878 6 O s 72 -2.637465 3 C s 97 -2.085661 4 C s 68 -1.977766 3 C s 126 1.522339 5 O s 10 1.445654 1 O s 69 -1.136934 3 C px 156 -1.135409 6 O px 159 1.118221 6 O s 164 -1.105358 6 O dxy Vector 239 Occ=0.000000D+00 E= 7.313248D+00 MO Center= 5.2D-01, 7.7D-01, 3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.251246 1 O s 126 -2.541749 5 O s 39 -1.270605 2 C s 236 0.913761 13 H s 43 -0.878636 2 C s 35 -0.837189 2 C s 93 0.820495 4 C s 127 -0.819267 5 O px 11 -0.778836 1 O px 176 -0.780765 7 H s Vector 240 Occ=0.000000D+00 E= 7.485923D+00 MO Center= -9.9D-01, -8.8D-01, -1.6D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.108544 4 C s 236 -1.949717 13 H s 129 -1.574697 5 O pz 101 1.488642 4 C s 43 -1.448173 2 C s 136 1.413673 5 O dxz 142 -1.412689 5 O dxz 72 1.311975 3 C s 130 -1.152565 5 O s 127 0.998231 5 O px Vector 241 Occ=0.000000D+00 E= 7.501780D+00 MO Center= 6.3D-01, 1.6D+00, 1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.057470 1 O py 176 -1.978446 7 H s 25 -1.412048 1 O dxy 43 1.399634 2 C s 19 1.344937 1 O dxy 39 1.198630 2 C s 14 -1.081091 1 O s 35 0.995801 2 C s 183 0.918093 7 H py 27 0.820306 1 O dyy Vector 242 Occ=0.000000D+00 E= 7.519464D+00 MO Center= 1.3D+00, -1.3D-01, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.094006 3 C s 43 -2.972159 2 C s 246 -2.006857 14 H s 159 -1.853638 6 O s 156 1.658750 6 O px 157 1.253836 6 O py 171 1.232558 6 O dxz 165 -1.118701 6 O dxz 64 1.018043 3 C s 39 1.000232 2 C s Vector 243 Occ=0.000000D+00 E= 8.834746D+00 MO Center= -5.9D-01, -2.7D-01, 1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.879620 4 C s 39 -6.091261 2 C s 93 4.022377 4 C s 35 -3.918801 2 C s 114 -2.388095 4 C dyy 105 -2.337730 4 C dxx 110 -2.341772 4 C dzz 108 -2.323812 4 C dyy 111 -2.286111 4 C dxx 116 -2.241133 4 C dzz Vector 244 Occ=0.000000D+00 E= 8.844311D+00 MO Center= -4.6D-01, -2.4D-01, 2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.052815 4 C s 39 4.625310 2 C s 68 4.148450 3 C s 35 4.073294 2 C s 93 4.039771 4 C s 72 -2.450968 3 C s 64 2.400291 3 C s 43 2.291981 2 C s 108 -2.106191 4 C dyy 50 -2.093852 2 C dyy Vector 245 Occ=0.000000D+00 E= 8.876534D+00 MO Center= 7.5D-02, -2.8D-01, 4.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.671845 3 C s 39 -5.277014 2 C s 64 4.598625 3 C s 97 -3.615570 4 C s 87 -3.186937 3 C dzz 82 -3.044305 3 C dxx 85 -2.970740 3 C dyy 76 -2.906163 3 C dxx 81 -2.914647 3 C dzz 79 -2.868700 3 C dyy Vector 246 Occ=0.000000D+00 E= 1.773527D+01 MO Center= -9.6D-01, -8.7D-01, -1.5D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 7.599571 5 O s 126 5.865602 5 O s 137 -3.248246 5 O dyy 101 3.231454 4 C s 134 -3.233059 5 O dxx 139 -3.239310 5 O dzz 130 -2.969004 5 O s 145 -2.648467 5 O dzz 140 -2.626280 5 O dxx 143 -2.633356 5 O dyy Vector 247 Occ=0.000000D+00 E= 1.777367D+01 MO Center= 6.0D-01, 1.7D+00, 1.1D+00, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.567134 1 O s 72 -6.593922 3 C s 10 5.967297 1 O s 43 5.113726 2 C s 18 -3.253193 1 O dxx 23 -3.254232 1 O dzz 21 -3.224758 1 O dyy 14 -3.039205 1 O s 101 3.010898 4 C s 27 -2.691862 1 O dyy Vector 248 Occ=0.000000D+00 E= 1.784757D+01 MO Center= 1.3D+00, -2.7D-01, -3.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 7.406040 6 O s 155 6.384983 6 O s 72 6.067110 3 C s 159 -3.458652 6 O s 163 -3.219252 6 O dxx 166 -3.213783 6 O dyy 168 -3.225860 6 O dzz 169 -2.728681 6 O dxx 172 -2.709346 6 O dyy 174 -2.709940 6 O dzz Vector 249 Occ=0.000000D+00 E= 3.533820D+01 MO Center= -3.6D-01, -3.1D-01, 2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.469641 3 C s 97 5.340818 4 C s 39 4.739272 2 C s 93 3.598098 4 C s 35 3.432721 2 C s 89 -2.782343 4 C s 64 2.731299 3 C s 31 -2.613013 2 C s 60 -2.507019 3 C s 43 2.283709 2 C s Vector 250 Occ=0.000000D+00 E= 3.563203D+01 MO Center= -5.8D-01, -1.2D-01, 2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.918909 2 C s 97 -7.605003 4 C s 35 3.814933 2 C s 93 -3.494833 4 C s 31 -3.337006 2 C s 89 3.143240 4 C s 56 -2.412776 2 C dyy 114 2.408129 4 C dyy 53 -2.347354 2 C dxx 58 -2.324859 2 C dzz Vector 251 Occ=0.000000D+00 E= 3.597146D+01 MO Center= -4.4D-02, -3.6D-01, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.784635 3 C s 39 -6.112149 2 C s 97 -6.078522 4 C s 60 -3.872564 3 C s 64 3.656377 3 C s 87 -3.198044 3 C dzz 82 -3.128272 3 C dxx 85 -3.131236 3 C dyy 81 -2.407885 3 C dzz 76 -2.393658 3 C dxx Vector 252 Occ=0.000000D+00 E= 6.725257D+01 MO Center= -1.0D+00, -8.9D-01, -1.6D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.962521 5 O s 122 5.324346 5 O s 118 -4.312447 5 O s 130 -3.336730 5 O s 101 3.262166 4 C s 117 2.691884 5 O s 145 -2.457911 5 O dzz 140 -2.423621 5 O dxx 143 -2.421559 5 O dyy 134 -2.333815 5 O dxx Vector 253 Occ=0.000000D+00 E= 6.744662D+01 MO Center= 5.8D-01, 1.7D+00, 1.2D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.959915 1 O s 6 5.309784 1 O s 72 -5.136392 3 C s 43 4.695332 2 C s 2 -4.306979 1 O s 14 -3.240699 1 O s 1 2.682094 1 O s 101 2.653027 4 C s 27 -2.496278 1 O dyy 24 -2.446702 1 O dxx Vector 254 Occ=0.000000D+00 E= 6.779414D+01 MO Center= 1.4D+00, -2.9D-01, -3.4D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.860059 3 C s 155 6.745534 6 O s 151 5.267705 6 O s 147 -4.369027 6 O s 43 -4.233109 2 C s 159 -4.060238 6 O s 101 -3.085158 4 C s 146 2.709810 6 O s 169 -2.611976 6 O dxx 172 -2.594095 6 O dyy Final MO vectors ---------------- global array: alpha evecs[1:254,1:254], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.55271 0.00040 -0.00003 -0.00000 0.00000 -0.00001 2 0.46329 0.00036 -0.00003 0.00003 -0.00003 -0.00011 3 -0.00116 -0.00001 -0.00000 -0.00001 -0.00004 -0.00009 4 0.00035 0.00000 0.00001 -0.00006 -0.00003 -0.00009 5 -0.00061 0.00002 -0.00000 -0.00002 -0.00002 -0.00005 6 0.02216 0.00021 0.00002 -0.00011 -0.00023 0.00081 7 0.00073 0.00002 0.00000 0.00003 0.00017 0.00003 8 0.00008 0.00000 -0.00005 0.00030 0.00014 0.00005 9 0.00047 -0.00006 0.00000 0.00009 0.00008 0.00001 10 0.03340 -0.00131 -0.00001 -0.00199 0.00009 -0.00035 11 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-0.03810 244 -0.00383 -0.01115 0.01024 -0.01868 -0.02974 0.09072 245 0.00692 0.03197 -0.04771 0.00619 -0.01317 -0.00124 246 -0.07884 -0.02027 0.09921 0.03239 0.02897 0.09369 247 0.11544 0.51129 0.19413 0.36052 0.38280 -0.20752 248 0.00825 -0.26011 -0.27280 -0.04531 -0.17457 0.12032 249 0.00056 0.05224 0.01003 0.01627 -0.01875 -0.00672 250 -0.00856 0.07286 0.00980 -0.02022 0.00327 0.00171 251 -0.00635 0.02420 0.00846 -0.01289 0.01455 0.00111 252 0.05140 -0.07812 -0.07895 -0.00959 -0.02384 -0.00357 253 0.01723 -0.14778 -0.04032 -0.02999 -0.03020 -0.03329 254 -0.01122 -0.05717 0.00297 0.00274 -0.02318 -0.00459 253 254 ----------- ----------- 1 2.68209 -0.28035 2 -4.30698 0.45155 3 -0.01747 0.00072 4 -0.02193 0.00334 5 -0.01521 0.00526 6 5.30978 -0.51714 7 0.05228 -0.00240 8 0.06440 -0.00811 9 0.04626 -0.01594 10 5.95992 -0.84121 11 -0.09134 0.05820 12 -0.30182 -0.05893 13 -0.09301 -0.00063 14 -3.24070 0.67078 15 0.27883 -0.09186 16 0.14391 -0.02900 17 0.19851 -0.08482 18 -2.34798 0.24788 19 -0.00461 -0.00123 20 0.00412 0.00265 21 -2.32685 0.24570 22 -0.00105 0.00091 23 -2.35087 0.24282 24 -2.44670 0.27002 25 -0.01195 0.00239 26 -0.01382 -0.01011 27 -2.49628 0.28683 28 -0.01232 0.01526 29 -2.44012 0.29778 30 0.02425 -0.01483 31 -0.05302 0.03446 32 0.01662 0.00384 33 0.02038 -0.00304 34 0.01069 -0.00060 35 -0.03460 -0.06971 36 0.03205 0.02092 37 0.01278 -0.01793 38 0.00954 -0.01227 39 0.00852 0.10655 40 -0.25177 0.07328 41 0.03271 -0.04460 42 -0.06464 -0.13633 43 4.69533 -4.23311 44 0.83238 -0.72786 45 -0.28424 0.49924 46 0.10989 0.51730 47 -0.01754 0.03560 48 0.05816 -0.00493 49 0.03008 -0.01744 50 -0.01306 0.02261 51 0.03411 -0.00760 52 -0.02768 0.02290 53 0.01224 -0.08623 54 -0.01372 0.04706 55 0.12327 0.14643 56 -0.12087 0.07770 57 -0.00211 0.03387 58 -0.12288 0.02103 59 -0.01301 0.00798 60 0.03041 -0.01579 61 0.01018 0.02903 62 0.01202 0.00171 63 0.00268 -0.00966 64 -0.15626 0.47884 65 -0.02648 -0.00004 66 -0.01979 -0.00223 67 -0.01853 -0.02969 68 0.47071 -1.70926 69 -0.25689 -0.01160 70 0.21362 -0.16345 71 -0.05042 0.28487 72 -5.13639 8.86006 73 0.92236 -0.46644 74 -0.38765 1.05689 75 0.43657 -1.82546 76 0.03033 0.04217 77 0.01530 0.00336 78 0.00042 -0.04821 79 0.02301 -0.00936 80 0.00829 -0.00325 81 0.02929 0.00069 82 -0.01690 0.23183 83 -0.16211 0.06380 84 -0.06327 -0.10795 85 -0.10072 0.29268 86 -0.11463 0.00717 87 -0.05377 0.36307 88 0.00732 -0.01533 89 -0.01512 0.03541 90 -0.00314 0.00826 91 0.00373 0.00532 92 -0.00653 -0.00303 93 0.21915 -0.05108 94 0.02368 0.01577 95 0.00887 -0.01211 96 0.02737 0.00112 97 -0.39466 0.10552 98 0.03168 0.15993 99 -0.30222 -0.02341 100 0.03353 -0.05260 101 2.65303 -3.08516 102 0.29574 -0.25510 103 0.58073 -0.71716 104 0.27922 -0.17496 105 -0.01042 0.03362 106 0.00797 0.00053 107 0.00133 -0.00379 108 -0.00120 0.02129 109 0.00469 -0.00519 110 0.00110 0.03278 111 0.11851 -0.11010 112 -0.04486 -0.12002 113 0.03891 0.06074 114 0.06487 0.12915 115 -0.04534 0.06797 116 0.08274 0.01981 117 0.35361 0.05229 118 -0.56789 -0.08476 119 -0.00033 -0.00407 120 0.00017 0.00191 121 0.00489 0.00310 122 0.68653 0.06581 123 0.00087 0.00965 124 -0.00094 -0.00921 125 -0.01675 -0.01306 126 0.87244 0.35386 127 -0.00497 0.11149 128 0.01823 0.06537 129 0.06611 0.05349 130 -0.39773 -0.50209 131 -0.05635 -0.24261 132 -0.01554 -0.11675 133 -0.03612 -0.06615 134 -0.30860 -0.05241 135 0.00246 -0.00757 136 -0.00355 -0.00277 137 -0.31017 -0.04521 138 -0.00278 -0.00375 139 -0.30824 -0.04559 140 -0.32778 -0.03327 141 -0.00491 0.03353 142 0.01271 0.00989 143 -0.32720 -0.07972 144 0.00893 0.00991 145 -0.33493 -0.06936 146 0.27069 2.70981 147 -0.43534 -4.36903 148 -0.00459 -0.03564 149 -0.00612 0.00313 150 -0.00004 0.01173 151 0.55558 5.26770 152 0.01650 0.11185 153 0.01934 -0.01143 154 -0.00215 -0.03506 155 0.56120 6.74553 156 -0.04793 -0.30863 157 0.03962 -0.06130 158 0.08137 0.04473 159 -0.02566 -4.06024 160 -0.16441 0.38646 161 -0.08652 -0.16351 162 -0.04040 -0.13518 163 -0.23500 -2.38742 164 0.00387 0.01517 165 -0.00011 -0.00215 166 -0.23931 -2.38505 167 -0.00593 0.00577 168 -0.24185 -2.39254 169 -0.25147 -2.61198 170 -0.00896 -0.01847 171 -0.00060 0.02227 172 -0.21954 -2.59410 173 0.04763 -0.00382 174 -0.22429 -2.58645 175 0.05574 -0.00091 176 0.08436 0.04810 177 0.54432 -0.08144 178 -0.20733 0.12754 179 -0.01341 -0.00149 180 0.07689 -0.00906 181 -0.00215 -0.00647 182 0.06211 0.00578 183 -0.22720 0.01061 184 0.01757 0.02719 185 0.00504 -0.01433 186 0.04933 0.00109 187 -0.14594 -0.00495 188 -0.27401 0.24010 189 -0.01288 -0.00226 190 -0.01070 0.01095 191 -0.00085 0.00167 192 0.06045 0.04596 193 0.02089 -0.06512 194 -0.03560 -0.00345 195 0.00477 0.00288 196 0.05891 0.13864 197 -0.14568 -0.09341 198 -0.18678 -0.18492 199 -0.01224 0.00353 200 -0.00954 -0.00215 201 -0.01216 -0.00104 202 0.03861 0.01940 203 0.00883 0.02244 204 0.05944 -0.03162 205 -0.00608 0.00584 206 0.05356 -0.03809 207 0.12576 -0.06939 208 -0.33319 0.42779 209 -0.00262 -0.02062 210 0.00446 0.00186 211 0.00249 0.00425 212 0.01794 0.07404 213 0.04120 -0.02899 214 -0.00902 0.02870 215 -0.00238 -0.00205 216 0.01093 0.16830 217 -0.10205 0.00739 218 0.10040 0.24166 219 0.00849 0.00206 220 -0.00445 -0.00017 221 0.00287 0.00337 222 -0.04105 0.02622 223 0.02078 -0.01248 224 0.01170 -0.05175 225 0.00355 -0.00184 226 -0.08539 -0.09584 227 -0.12385 -0.07168 228 0.02650 -0.23619 229 -0.00306 0.00325 230 -0.00269 0.00288 231 -0.00010 -0.00118 232 0.01533 0.05951 233 -0.02420 -0.00487 234 -0.01322 0.01537 235 0.01037 -0.00059 236 0.01174 -0.06296 237 0.06286 0.22851 238 0.04274 -0.18939 239 0.01011 0.00981 240 0.00554 -0.00231 241 -0.00098 -0.00483 242 -0.03234 0.02647 243 -0.01653 0.01275 244 -0.00594 -0.02033 245 0.01994 0.05773 246 -0.09864 -0.01792 247 0.29584 0.55886 248 -0.07211 -0.30373 249 0.01224 0.04184 250 0.01534 0.05665 251 0.00334 0.01867 252 0.03571 -0.09605 253 -0.02774 -0.15542 254 -0.03041 -0.05660 center of mass -------------- x = 0.03205641 y = -0.00205763 z = -0.02758350 moments of inertia (a.u.) ------------------ 739.120275266493 -122.408643710729 -108.716667770995 -122.408643710729 555.753218114880 -268.546119522256 -108.716667770995 -268.546119522256 693.519919233297 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -25.000000 -25.000000 50.000000 1 1 0 0 -0.207423 -0.103712 -0.103712 -0.000000 1 0 1 0 0.819278 0.409639 0.409639 -0.000000 1 0 0 1 0.653550 0.326775 0.326775 -0.000000 2 2 0 0 -30.237098 -86.819878 -86.819878 143.402659 2 1 1 0 -0.509755 -33.009572 -33.009572 65.509389 2 1 0 1 -3.989023 -28.785012 -28.785012 53.581002 2 0 2 0 -22.471065 -137.930651 -137.930651 253.390236 2 0 1 1 -1.650428 -72.015914 -72.015914 142.381399 2 0 0 2 -29.996859 -98.578828 -98.578828 167.160796 Task times cpu: 200.2s wall: 200.9s 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-C3H8O3-88395.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 25 is plotted max element 0.43675389837476458 Task times cpu: 2.2s wall: 2.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C3H8O3-88395.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 26 is plotted max element 9.40510828015530265E-002 Task times cpu: 2.1s wall: 2.2s 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: 321 321 1.97e+04 1851 1.16e+04 0 0 4321 number of processes/call 1.59e+00 3.00e+00 1.34e+00 0.00e+00 0.00e+00 bytes total: 2.19e+08 3.15e+07 1.08e+08 0.00e+00 0.00e+00 3.46e+04 bytes remote: 1.69e+08 2.57e+07 7.48e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1920360 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 51 current total bytes 0 0 maximum total bytes 1417472 37130680 maximum total K-bytes 1418 37131 maximum total M-bytes 2 38 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 204.6s wall: 205.4s # MYMACHINENAME: Eric Bylaska - arrow4.emsl.pnl.gov :MYMACHINENAME