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=6754 datafilename=mo_orbital_nwchemarrows.out-273002-2017-12-5-10:37:4 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 79732 ######################## # # NWChemJobId: 5a26cbcf49db9860faf5af47 # # NWChem Input Generation (tnt_submit5) - The current time is Tue Dec 5 08:39:35 2017 # - adding tag homolumoresubmitjob:6754:homolumoresubmitjob osmiles:c1ccc2c(c1)cccc2:osmiles to input deck. # # - pubchem_synonyms = ['naphthalene', '91-20-3', 'Naphthalin', 'Naphthene', 'Camphor tar', 'White tar', 'Albocarbon', 'Naphthaline', 'Moth flakes', 'Tar camphor', 'Moth balls', 'naphtalene', 'Dezodorator', 'Naftalen', 'Mighty 150', 'RCRA waste number U1 # # - queue_number = 79732 # - mformula = C10H8 # - name = /srv/arrows/Projects/Work/homolumo-6754.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = c1ccc2c(c1)cccc2 # - csmiles = c1ccc2c(c1)cccc2 # - InChI = InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H # - InChIKey = UFWIBTONFRDIAS-UHFFFAOYSA-N # - pubchem_cid = 931 # - pubchem_smiles = C1=CC=C2C=CC=CC2=C1 # - pubchem_iupac = naphthalene # - pubchem_synonym0 = naphthalene # - 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 H # # # # | | # | | # | | # | | # | | # | | # H __ __ H # \_ _/ \_ _/ \_ _/ # \_ __/ __ \_ __/ __ \__ _/ # \_ __/ __/ \__ __/ __/ \__ _/ # \_ _/ _/ \_ _/ _/ \_ _/ # _/ _/ \__/ _/ \__ # | | | # | | | | # | | | | # | | | | # | | | | # | | | | # | | | | # | | | | # __ __ __ __ _ # _/ \_ \__ _/ \_ \__ _/\_ # _/ \__ \_ _/ \__ \_ __/ \_ # _/ \__ \_ __/ \__ \_ __/ \_ # _/ \_ _/ \_ _/ \_ # H / \__/ \__/ \ H # | | # | | # | | # | | # | | # | | # | | # # # H H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C10H8 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:6754:homolumoresubmitjob osmiles:c1ccc2c(c1)cccc2:osmiles echo start dft-b3lyp-C10H8-79732 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C 2.435844 -0.668441 0.019784 C 1.262733 -1.378282 0.015581 C 0.011098 -0.714140 0.003745 C -1.219294 -1.416959 -0.000912 C -2.413942 -0.743993 -0.012364 C -2.435946 0.668422 -0.019778 C -1.262786 1.378349 -0.015581 C -0.011094 0.714168 -0.003772 C 1.219355 1.416979 0.000844 C 2.413956 0.743923 0.012329 H 3.384131 -1.188328 0.028843 H 1.278561 -2.460524 0.021296 H -1.201487 -2.499181 0.004719 H -3.345651 -1.293178 -0.015778 H -3.384304 1.188290 -0.028810 H -1.278645 2.460657 -0.021298 H 1.201588 2.499250 -0.004883 H 3.345672 1.293048 0.015713 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 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-C10H8-79732.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 34 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C10H8-79732.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 35 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 79732 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ 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 = arrow1 program = /home/bylaska/bin/nwchem date = Tue Dec 5 09:28:08 2017 compiled = Fri_Sep_29_22:28:13_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29379 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C10H8-79732. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C10H8-79732.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=C10H8 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 C 6.0000 2.43585269 -0.66844379 0.01979785 2 C 6.0000 1.26274169 -1.37828479 0.01559485 3 C 6.0000 0.01110669 -0.71414279 0.00375885 4 C 6.0000 -1.21928531 -1.41696179 -0.00089815 5 C 6.0000 -2.41393331 -0.74399579 -0.01235015 6 C 6.0000 -2.43593731 0.66841921 -0.01976415 7 C 6.0000 -1.26277731 1.37834621 -0.01556715 8 C 6.0000 -0.01108531 0.71416521 -0.00375815 9 C 6.0000 1.21936369 1.41697621 0.00085785 10 C 6.0000 2.41396469 0.74392021 0.01234285 11 H 1.0000 3.38413969 -1.18833079 0.02885685 12 H 1.0000 1.27856969 -2.46052679 0.02130985 13 H 1.0000 -1.20147831 -2.49918379 0.00473285 14 H 1.0000 -3.34564231 -1.29318079 -0.01576415 15 H 1.0000 -3.38429531 1.18828721 -0.02879615 16 H 1.0000 -1.27863631 2.46065421 -0.02128415 17 H 1.0000 1.20159669 2.49924721 -0.00486915 18 H 1.0000 3.34568069 1.29304521 0.01572685 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 458.7880656879 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 18 geometry C 2.43585269 -0.66844379 0.01979785 C 1.26274169 -1.37828479 0.01559485 C 0.01110669 -0.71414279 0.00375885 C -1.21928531 -1.41696179 -0.00089815 C -2.41393331 -0.74399579 -0.01235015 C -2.43593731 0.66841921 -0.01976415 C -1.26277731 1.37834621 -0.01556715 C -0.01108531 0.71416521 -0.00375815 C 1.21936369 1.41697621 0.00085785 C 2.41396469 0.74392021 0.01234285 H 3.38413969 -1.18833079 0.02885685 H 1.27856969 -2.46052679 0.02130985 H -1.20147831 -2.49918379 0.00473285 H -3.34564231 -1.29318079 -0.01576415 H -3.38429531 1.18828721 -0.02879615 H -1.27863631 2.46065421 -0.02128415 H 1.20159669 2.49924721 -0.00486915 H 3.34568069 1.29304521 0.01572685 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.59112 | 1.37116 3 C | 2 C | 2.67769 | 1.41697 4 C | 3 C | 2.67771 | 1.41698 5 C | 4 C | 2.59120 | 1.37120 6 C | 5 C | 2.66944 | 1.41261 7 C | 6 C | 2.59128 | 1.37125 8 C | 3 C | 2.69947 | 1.42850 8 C | 7 C | 2.67782 | 1.41704 9 C | 8 C | 2.67780 | 1.41703 10 C | 1 C | 2.66934 | 1.41255 10 C | 9 C | 2.59120 | 1.37121 11 H | 1 C | 2.04371 | 1.08149 12 H | 2 C | 2.04539 | 1.08237 13 H | 4 C | 2.04541 | 1.08238 14 H | 5 C | 2.04379 | 1.08153 15 H | 6 C | 2.04381 | 1.08154 16 H | 7 C | 2.04551 | 1.08244 17 H | 9 C | 2.04550 | 1.08243 18 H | 10 C | 2.04374 | 1.08150 ------------------------------------------------------------------------------ number of included internuclear distances: 19 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 10 C | 120.29 2 C | 1 C | 11 H | 120.09 10 C | 1 C | 11 H | 119.62 1 C | 2 C | 3 C | 120.87 1 C | 2 C | 12 H | 120.34 3 C | 2 C | 12 H | 118.79 2 C | 3 C | 4 C | 122.31 2 C | 3 C | 8 C | 118.84 4 C | 3 C | 8 C | 118.84 3 C | 4 C | 5 C | 120.87 3 C | 4 C | 13 H | 118.79 5 C | 4 C | 13 H | 120.34 4 C | 5 C | 6 C | 120.29 4 C | 5 C | 14 H | 120.09 6 C | 5 C | 14 H | 119.62 5 C | 6 C | 7 C | 120.29 5 C | 6 C | 15 H | 119.62 7 C | 6 C | 15 H | 120.09 6 C | 7 C | 8 C | 120.87 6 C | 7 C | 16 H | 120.34 8 C | 7 C | 16 H | 118.79 3 C | 8 C | 7 C | 118.84 3 C | 8 C | 9 C | 118.84 7 C | 8 C | 9 C | 122.31 8 C | 9 C | 10 C | 120.87 8 C | 9 C | 17 H | 118.79 10 C | 9 C | 17 H | 120.34 1 C | 10 C | 9 C | 120.29 1 C | 10 C | 18 H | 119.62 9 C | 10 C | 18 H | 120.09 ------------------------------------------------------------------------------ number of included internuclear angles: 30 ============================================================================== 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 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 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C10H8 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 solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 1.635 2 6.000 1.635 3 6.000 1.635 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 6.000 1.635 9 6.000 1.635 10 6.000 1.635 11 1.000 1.172 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 4.60309413 -1.26317561 0.03741252 1.635 2 2.38623579 -2.60458060 0.02947000 1.635 3 0.02098860 -1.34953420 0.00710320 1.635 4 -2.30411514 -2.67766953 -0.00169725 1.635 5 -4.56167251 -1.40594819 -0.02333839 1.635 6 -4.60325404 1.26312914 -0.03734882 1.635 7 -2.38630310 2.60469665 -0.02941764 1.635 8 -0.02094820 1.34957655 -0.00710187 1.635 9 2.30426326 2.67769676 0.00162111 1.635 10 4.56173181 1.40580535 0.02332461 1.635 11 6.39509672 -2.24561958 0.05453154 1.172 12 2.41614637 -4.64972143 0.04026978 1.172 13 -2.27046478 -4.72277257 0.00894380 1.172 14 -6.32234722 -2.44375735 -0.02978992 1.172 15 -6.39539080 2.24553721 -0.05441683 1.172 16 -2.41627226 4.64996220 -0.04022121 1.172 17 2.27068850 4.72289240 -0.00920135 1.172 18 6.32241975 2.44350113 0.02971944 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 44, 0 ) 0 2 ( 46, 0 ) 0 3 ( 28, 0 ) 0 4 ( 46, 0 ) 0 5 ( 44, 0 ) 0 6 ( 44, 0 ) 0 7 ( 46, 0 ) 0 8 ( 28, 0 ) 0 9 ( 46, 0 ) 0 10 ( 44, 0 ) 0 11 ( 69, 0 ) 0 12 ( 64, 0 ) 0 13 ( 64, 0 ) 0 14 ( 68, 0 ) 0 15 ( 69, 0 ) 0 16 ( 64, 0 ) 0 17 ( 64, 0 ) 0 18 ( 68, 0 ) 0 number of -cosmo- surface points = 946 molecular surface = 161.604 angstrom**2 molecular volume = 77.748 angstrom**3 G(cav/disp) = 1.668 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 68 Alpha electrons : 34 Beta electrons : 34 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: 370 number of shells: 158 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 17.0 434 H 0.35 45 19.0 434 Grid pruning is: on Number of quadrature shells: 850 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 WARNING : Found 7 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.61599E-07 Largest S eigenvalue : 7.86698E-06 !! The overlap matrix has 7 vectors deemed linearly dependent with eigenvalues: 1.62D-07 5.36D-07 1.16D-06 1.95D-06 2.74D-06 2.95D-06 7.87D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -380.68972406 Non-variational initial energy ------------------------------ Total energy = -388.242469 1-e energy = -1419.163865 2-e energy = 572.133331 HOMO = -0.262000 LUMO = -0.064983 Time after variat. SCF: 29.9 Time prior to 1st pass: 29.9 Grid integrated density: 68.004636791135 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.22 62223342 Stack Space remaining (MW): 62.26 62256772 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -385.7396786911 -8.45D+02 1.71D+02 1.89D+00 61.1 Grid integrated density: 68.000316517453 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -380.9636046573 4.78D+00 1.21D+02 1.51D+01 95.5 d= 0,ls=0.0,diis 3 -383.4645183533 -2.50D+00 8.91D-01 1.20D+01 130.6 d= 0,ls=0.0,diis 4 -383.4875072874 -2.30D-02 5.23D-03 1.18D+01 165.8 d= 0,ls=0.0,diis 5 -383.4866053108 9.02D-04 2.81D+00 1.19D+01 202.1 Resetting Diis d= 0,ls=0.0,diis 6 -383.4908249779 -4.22D-03 3.52D-02 1.19D+01 238.5 d= 0,ls=0.0,diis 7 -383.4946835546 -3.86D-03 1.16D+02 1.18D+01 274.8 d= 0,ls=0.0,diis 8 -385.7677184436 -2.27D+00 4.91D-03 1.49D+00 306.5 d= 0,ls=0.0,diis 9 -385.6925202854 7.52D-02 2.83D-03 2.16D+00 337.7 d= 0,ls=0.0,diis 10 -385.9902037974 -2.98D-01 6.13D-04 1.44D-01 369.0 d= 0,ls=0.0,diis 11 -386.0088668310 -1.87D-02 1.83D-04 5.15D-03 400.1 d= 0,ls=0.0,diis 12 -386.0096286877 -7.62D-04 4.03D-05 3.05D-04 431.9 d= 0,ls=0.0,diis 13 -386.0096604828 -3.18D-05 1.58D-05 1.20D-04 463.3 d= 0,ls=0.0,diis 14 -386.0096766321 -1.61D-05 3.57D-06 2.99D-06 494.4 d= 0,ls=0.0,diis 15 -386.0096769532 -3.21D-07 1.51D-06 7.20D-07 525.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.22 62219526 Stack Space remaining (MW): 62.26 62256772 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -386.0157955661 -6.12D-03 8.23D-04 4.69D-03 564.1 d= 0,ls=0.0,diis 2 -386.0169012880 -1.11D-03 1.37D-04 1.91D-03 602.8 d= 0,ls=0.0,diis 3 -386.0171406645 -2.39D-04 6.27D-05 2.52D-04 641.7 d= 0,ls=0.0,diis 4 -386.0171719936 -3.13D-05 1.02D-05 3.54D-05 680.3 d= 0,ls=0.0,diis 5 -386.0171759636 -3.97D-06 3.17D-06 2.13D-06 718.7 d= 0,ls=0.0,diis 6 -386.0171762071 -2.44D-07 8.00D-07 2.93D-07 757.7 Total DFT energy = -386.017176207148 One electron energy = -1429.738366137306 Coulomb energy = 641.437155637146 Exchange-Corr. energy = -57.344253481364 Nuclear repulsion energy = 458.788065687911 COSMO energy = 0.840222086464 Numeric. integr. density = 67.999978729437 Total iterative time = 727.9s COSMO solvation results ----------------------- gas phase energy = -386.009676953163 sol phase energy = -386.017176207148 (electrostatic) solvation energy = 0.007499253985 ( 4.71 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.019755D+01 MO Center= -2.6D-04, 1.8D-02, -9.2D-05, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.404348 8 C s 59 0.394565 3 C s 205 0.323677 8 C s 60 0.315845 3 C s 213 0.029807 8 C s 68 0.029216 3 C s 209 0.028551 8 C s 64 0.027813 3 C s Vector 2 Occ=2.000000D+00 E=-1.019709D+01 MO Center= 2.8D-04, -1.7D-02, 9.2D-05, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.404363 3 C s 204 -0.394580 8 C s 60 0.323741 3 C s 205 -0.315910 8 C s 64 0.030530 3 C s 209 -0.029837 8 C s 159 -0.025720 6 C s 275 -0.025720 10 C s 14 0.025547 1 C s 130 0.025547 5 C s Vector 3 Occ=2.000000D+00 E=-1.018622D+01 MO Center= -4.6D-01, 1.8D-01, -4.0D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.270629 7 C s 88 0.247631 4 C s 233 -0.228940 9 C s 176 0.216829 7 C s 89 0.198430 4 C s 146 0.189229 6 C s 234 -0.183339 9 C s 117 0.181204 5 C s 30 -0.161948 2 C s 147 0.151684 6 C s Vector 4 Occ=2.000000D+00 E=-1.018619D+01 MO Center= 4.3D-01, 3.0D-01, 1.4D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.316654 9 C s 234 0.253886 9 C s 262 0.209159 10 C s 88 0.202737 4 C s 30 0.184707 2 C s 175 0.182139 7 C s 263 0.167704 10 C s 89 0.162666 4 C s 1 0.157561 1 C s 117 0.149178 5 C s Vector 5 Occ=2.000000D+00 E=-1.018615D+01 MO Center= -5.8D-01, -1.5D-01, -3.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 -0.317859 7 C s 88 0.309032 4 C s 176 -0.254404 7 C s 89 0.247274 4 C s 30 -0.238113 2 C s 31 -0.190603 2 C s 233 0.149883 9 C s 146 -0.125155 6 C s 117 0.119640 5 C s 234 0.119862 9 C s Vector 6 Occ=2.000000D+00 E=-1.018612D+01 MO Center= 5.9D-01, -3.1D-01, 5.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.354316 2 C s 31 0.283652 2 C s 233 -0.264766 9 C s 234 -0.211844 9 C s 88 0.210603 4 C s 175 -0.190360 7 C s 89 0.168617 4 C s 1 0.154756 1 C s 176 -0.152333 7 C s 2 0.124063 1 C s Vector 7 Occ=2.000000D+00 E=-1.018551D+01 MO Center= -1.7D+00, -3.0D-02, -1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.310730 5 C s 146 0.310216 6 C s 118 0.248919 5 C s 147 0.248508 6 C s 88 -0.225867 4 C s 175 -0.223136 7 C s 89 -0.180897 4 C s 176 -0.178714 7 C s 262 -0.097572 10 C s 1 -0.091659 1 C s Vector 8 Occ=2.000000D+00 E=-1.018550D+01 MO Center= 1.7D+00, 5.7D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.320230 10 C s 1 0.299545 1 C s 263 0.256516 10 C s 2 0.239945 1 C s 233 -0.225690 9 C s 30 -0.224401 2 C s 234 -0.180789 9 C s 31 -0.179758 2 C s 117 0.089174 5 C s 146 0.089472 6 C s Vector 9 Occ=2.000000D+00 E=-1.018512D+01 MO Center= -1.6D+00, -2.9D-02, -1.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 -0.346006 6 C s 117 0.344261 5 C s 147 -0.277142 6 C s 118 0.275743 5 C s 1 0.144281 1 C s 262 -0.137549 10 C s 88 -0.133942 4 C s 175 0.133673 7 C s 2 0.115491 1 C s 263 -0.110098 10 C s Vector 10 Occ=2.000000D+00 E=-1.018510D+01 MO Center= 1.6D+00, -1.0D-02, 1.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.352874 1 C s 262 -0.337198 10 C s 2 0.282716 1 C s 263 -0.270158 10 C s 146 0.140560 6 C s 117 -0.139796 5 C s 30 -0.138991 2 C s 233 0.128418 9 C s 147 0.112689 6 C s 118 -0.112077 5 C s Vector 11 Occ=2.000000D+00 E=-8.891135D-01 MO Center= 3.6D-04, -1.7D-04, 3.3D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.232200 3 C s 209 0.232168 8 C s 35 0.149163 2 C s 93 0.149130 4 C s 180 0.149080 7 C s 238 0.149122 9 C s 6 0.126309 1 C s 122 0.126271 5 C s 151 0.126246 6 C s 267 0.126313 10 C s Vector 12 Occ=2.000000D+00 E=-8.354041D-01 MO Center= -1.6D-04, -1.3D-04, 1.8D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.202637 1 C s 122 -0.202675 5 C s 151 -0.202626 6 C s 267 0.202650 10 C s 35 0.148666 2 C s 93 -0.148745 4 C s 180 -0.148679 7 C s 238 0.148676 9 C s 2 -0.076121 1 C s 118 0.076131 5 C s Vector 13 Occ=2.000000D+00 E=-7.861431D-01 MO Center= 1.8D-04, 1.2D-04, -2.1D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.211114 2 C s 93 0.211072 4 C s 180 -0.211099 7 C s 238 -0.211115 9 C s 64 0.173543 3 C s 209 -0.173563 8 C s 39 0.079047 2 C s 97 0.079053 4 C s 184 -0.079050 7 C s 242 -0.079071 9 C s Vector 14 Occ=2.000000D+00 E=-7.538203D-01 MO Center= -1.2D-04, -7.2D-05, 2.5D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.212431 3 C s 209 -0.212451 8 C s 6 0.204407 1 C s 122 0.204488 5 C s 151 0.204401 6 C s 267 0.204443 10 C s 10 0.086452 1 C s 126 0.086533 5 C s 155 0.086455 6 C s 271 0.086516 10 C s Vector 15 Occ=2.000000D+00 E=-7.315488D-01 MO Center= -9.5D-05, 5.8D-05, -2.3D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.204948 2 C s 93 -0.204988 4 C s 180 0.204985 7 C s 238 -0.204967 9 C s 6 0.143261 1 C s 122 -0.143172 5 C s 151 0.143294 6 C s 267 -0.143206 10 C s 39 0.077760 2 C s 97 -0.077779 4 C s Vector 16 Occ=2.000000D+00 E=-6.369395D-01 MO Center= 6.2D-05, 5.6D-06, 1.4D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.170219 2 C s 93 -0.170211 4 C s 180 -0.170221 7 C s 238 0.170231 9 C s 6 -0.136199 1 C s 122 0.136366 5 C s 151 0.136196 6 C s 267 -0.136347 10 C s 65 0.108257 3 C px 210 0.108254 8 C px Vector 17 Occ=2.000000D+00 E=-6.233072D-01 MO Center= -1.5D-05, -1.2D-05, 1.3D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.178639 1 C s 122 0.178521 5 C s 151 -0.178651 6 C s 267 -0.178525 10 C s 64 -0.166289 3 C s 209 0.166321 8 C s 36 0.111797 2 C px 94 -0.111873 4 C px 181 0.111785 7 C px 239 -0.111867 9 C px Vector 18 Occ=2.000000D+00 E=-6.065144D-01 MO Center= 9.9D-06, -1.3D-05, -6.3D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.153377 2 C s 93 0.153400 4 C s 180 0.153396 7 C s 238 0.153403 9 C s 66 -0.133277 3 C py 211 0.133289 8 C py 64 -0.129552 3 C s 209 -0.129510 8 C s 62 -0.093240 3 C py 207 0.093247 8 C py Vector 19 Occ=2.000000D+00 E=-5.253660D-01 MO Center= 3.0D-04, -2.0D-04, -1.5D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.100596 4 C py 240 -0.100589 9 C py 37 0.099083 2 C py 124 -0.099319 5 C py 182 0.099059 7 C py 269 -0.099290 10 C py 8 0.097967 1 C py 153 0.097924 6 C py 302 -0.092593 12 H s 312 0.092618 13 H s Vector 20 Occ=2.000000D+00 E=-5.191971D-01 MO Center= -1.0D-04, 8.8D-05, -9.0D-07, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.142635 1 C s 122 -0.142611 5 C s 151 0.142644 6 C s 267 -0.142600 10 C s 35 -0.120169 2 C s 93 0.120146 4 C s 180 -0.120146 7 C s 238 0.120126 9 C s 65 -0.106121 3 C px 210 0.106171 8 C px Vector 21 Occ=2.000000D+00 E=-5.054846D-01 MO Center= -5.7D-05, -1.0D-04, 3.2D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.140351 5 C px 268 0.140333 10 C px 7 0.139226 1 C px 152 -0.139208 6 C px 119 -0.101148 5 C px 264 0.101136 10 C px 3 0.100389 1 C px 148 -0.100375 6 C px 94 0.099398 4 C px 239 -0.099426 9 C px Vector 22 Occ=2.000000D+00 E=-4.551227D-01 MO Center= 6.6D-05, -1.4D-04, -1.1D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.154949 3 C s 209 -0.155020 8 C s 37 0.138560 2 C py 95 0.139136 4 C py 182 0.138527 7 C py 240 0.139114 9 C py 302 -0.105121 12 H s 312 -0.105158 13 H s 342 0.105111 16 H s 352 0.105153 17 H s Vector 23 Occ=2.000000D+00 E=-4.531972D-01 MO Center= -6.5D-05, 3.2D-04, 1.2D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.165265 3 C py 211 -0.165301 8 C py 124 -0.149453 5 C py 269 0.149443 10 C py 8 -0.148168 1 C py 153 0.148147 6 C py 62 0.112531 3 C py 207 -0.112556 8 C py 120 -0.104565 5 C py 265 0.104560 10 C py Vector 24 Occ=2.000000D+00 E=-4.294261D-01 MO Center= -2.0D-04, 4.5D-05, -6.8D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.150455 3 C px 210 0.150397 8 C px 94 -0.139138 4 C px 239 -0.139103 9 C px 36 -0.138320 2 C px 181 -0.138314 7 C px 123 0.128538 5 C px 268 0.128530 10 C px 7 0.127197 1 C px 152 0.127216 6 C px Vector 25 Occ=2.000000D+00 E=-4.267874D-01 MO Center= 1.7D-04, -3.4D-05, -8.7D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.160318 2 C py 95 -0.160518 4 C py 182 -0.160298 7 C py 240 0.160520 9 C py 33 0.111578 2 C py 91 -0.111706 4 C py 178 -0.111564 7 C py 236 0.111706 9 C py 302 -0.110711 12 H s 312 0.110727 13 H s Vector 26 Occ=2.000000D+00 E=-4.096127D-01 MO Center= -2.1D-04, 4.5D-05, 2.9D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.146267 1 C px 123 -0.145758 5 C px 152 0.146287 6 C px 268 -0.145753 10 C px 3 0.102786 1 C px 119 -0.102448 5 C px 148 0.102799 6 C px 264 -0.102444 10 C px 11 0.100543 1 C px 127 -0.100062 5 C px Vector 27 Occ=2.000000D+00 E=-4.089917D-01 MO Center= 2.1D-04, -1.2D-04, 4.6D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.169170 3 C pz 212 0.169151 8 C pz 38 0.112852 2 C pz 96 0.112847 4 C pz 183 0.112817 7 C pz 241 0.112841 9 C pz 63 0.107872 3 C pz 208 0.107859 8 C pz 71 0.106562 3 C pz 216 0.106555 8 C pz Vector 28 Occ=2.000000D+00 E=-3.785498D-01 MO Center= -9.9D-05, 8.0D-05, -3.7D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.158875 1 C py 124 -0.159592 5 C py 153 0.158882 6 C py 269 -0.159580 10 C py 4 0.111806 1 C py 120 -0.112257 5 C py 149 0.111810 6 C py 265 -0.112250 10 C py 37 -0.098695 2 C py 182 -0.098700 7 C py Vector 29 Occ=2.000000D+00 E=-3.502431D-01 MO Center= -4.1D-07, 8.7D-05, 1.6D-06, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.147035 2 C px 181 -0.147053 7 C px 65 -0.146207 3 C px 94 0.146705 4 C px 210 0.146219 8 C px 239 -0.146726 9 C px 7 -0.123604 1 C px 123 -0.123861 5 C px 152 0.123613 6 C px 268 0.123872 10 C px Vector 30 Occ=2.000000D+00 E=-3.458753D-01 MO Center= -9.2D-05, -6.9D-05, 6.2D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.160254 1 C pz 125 -0.160274 5 C pz 154 -0.160248 6 C pz 270 0.160266 10 C pz 13 0.119189 1 C pz 129 -0.119213 5 C pz 158 -0.119189 6 C pz 274 0.119205 10 C pz 38 0.106129 2 C pz 96 -0.106166 4 C pz Vector 31 Occ=2.000000D+00 E=-3.404402D-01 MO Center= -4.7D-05, 4.0D-05, -6.2D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.180347 3 C py 211 -0.180348 8 C py 62 0.127265 3 C py 207 -0.127266 8 C py 95 -0.109803 4 C py 240 0.109803 9 C py 37 -0.109028 2 C py 182 0.109033 7 C py 8 0.107465 1 C py 124 0.107455 5 C py Vector 32 Occ=2.000000D+00 E=-3.031143D-01 MO Center= 6.6D-05, 1.4D-04, 1.0D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.157598 2 C pz 96 0.157581 4 C pz 183 -0.157603 7 C pz 241 -0.157602 9 C pz 67 0.136410 3 C pz 212 -0.136420 8 C pz 42 0.132794 2 C pz 100 0.132773 4 C pz 187 -0.132802 7 C pz 245 -0.132792 9 C pz Vector 33 Occ=2.000000D+00 E=-2.622889D-01 MO Center= -1.3D-04, -1.2D-05, 4.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.179772 3 C pz 212 0.179780 8 C pz 9 -0.159263 1 C pz 125 -0.159308 5 C pz 154 -0.159270 6 C pz 270 -0.159293 10 C pz 71 0.149536 3 C pz 216 0.149546 8 C pz 13 -0.139890 1 C pz 129 -0.139935 5 C pz Vector 34 Occ=2.000000D+00 E=-2.343749D-01 MO Center= -6.3D-05, 6.9D-05, 2.4D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.171174 2 C pz 96 -0.171182 4 C pz 183 0.171187 7 C pz 241 -0.171182 9 C pz 42 0.156024 2 C pz 100 -0.156033 4 C pz 187 0.156043 7 C pz 245 -0.156034 9 C pz 9 0.113366 1 C pz 34 0.113793 2 C pz Vector 35 Occ=0.000000D+00 E=-5.856297D-02 MO Center= -1.3D-04, 8.4D-05, 3.9D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.242868 2 C pz 100 -0.242901 4 C pz 187 -0.242905 7 C pz 245 0.242890 9 C pz 46 0.239730 2 C pz 104 -0.239777 4 C pz 191 -0.239762 7 C pz 249 0.239757 9 C pz 38 0.176739 2 C pz 96 -0.176761 4 C pz Vector 36 Occ=0.000000D+00 E=-3.170154D-02 MO Center= -1.7D-04, -1.2D-05, 5.7D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.456876 3 C pz 220 -0.456883 8 C pz 17 -0.313471 1 C pz 133 -0.313464 5 C pz 162 0.313497 6 C pz 278 0.313422 10 C pz 71 0.263387 3 C pz 216 -0.263398 8 C pz 13 -0.256581 1 C pz 129 -0.256572 5 C pz Vector 37 Occ=0.000000D+00 E=-7.104840D-03 MO Center= -7.3D-05, 8.7D-06, -6.9D-05, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.001521 1 C s 130 3.001448 5 C s 159 3.001485 6 C s 275 3.001608 10 C s 74 2.520404 3 C py 219 -2.520759 8 C py 45 -1.706058 2 C py 190 1.706162 7 C py 103 -1.677100 4 C py 248 1.677026 9 C py Vector 38 Occ=0.000000D+00 E=-1.406283D-03 MO Center= 1.3D-04, 1.4D-04, 6.0D-05, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.601169 2 C pz 104 0.601176 4 C pz 191 0.601174 7 C pz 249 0.601279 9 C pz 75 -0.555996 3 C pz 220 -0.556057 8 C pz 42 0.234255 2 C pz 71 -0.233907 3 C pz 100 0.234244 4 C pz 187 0.234242 7 C pz Vector 39 Occ=0.000000D+00 E= 4.540899D-03 MO Center= -1.6D-05, 6.8D-05, -8.3D-06, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.453781 3 C px 218 2.454218 8 C px 294 -2.133010 11 H s 324 2.133748 14 H s 334 2.132968 15 H s 364 -2.133869 18 H s 15 1.610335 1 C px 160 1.610584 6 C px 131 1.588508 5 C px 276 1.588932 10 C px Vector 40 Occ=0.000000D+00 E= 8.227826D-03 MO Center= -5.3D-05, 1.3D-04, -3.3D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -1.719318 12 H s 314 -1.719355 13 H s 344 1.719514 16 H s 354 1.719307 17 H s 131 -1.675701 5 C px 276 -1.675308 10 C px 15 1.662688 1 C px 160 1.662592 6 C px 74 -1.583710 3 C py 219 -1.583624 8 C py Vector 41 Occ=0.000000D+00 E= 2.624204D-02 MO Center= -6.4D-05, 9.4D-05, -3.5D-05, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -3.034003 3 C py 219 3.034437 8 C py 45 3.009473 2 C py 190 -3.009504 7 C py 103 2.981066 4 C py 248 -2.980811 9 C py 304 2.570440 12 H s 314 2.561288 13 H s 344 2.570434 16 H s 354 2.560934 17 H s Vector 42 Occ=0.000000D+00 E= 2.664152D-02 MO Center= -1.1D-04, 1.7D-05, -2.1D-05, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 294 2.810989 11 H s 324 -2.800797 14 H s 334 2.810645 15 H s 364 -2.800446 18 H s 15 -2.415114 1 C px 160 2.414524 6 C px 131 -2.388195 5 C px 276 2.388429 10 C px 314 -2.133515 13 H s 354 -2.133876 17 H s Vector 43 Occ=0.000000D+00 E= 4.188002D-02 MO Center= -3.6D-05, 1.3D-04, 1.0D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.430718 3 C py 219 -2.429986 8 C py 14 2.168599 1 C s 130 2.168557 5 C s 159 2.167455 6 C s 275 2.167529 10 C s 43 -1.907223 2 C s 101 -1.907526 4 C s 188 -1.907893 7 C s 246 -1.907474 9 C s Vector 44 Occ=0.000000D+00 E= 4.815894D-02 MO Center= 5.9D-05, -1.0D-04, -8.6D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.350168 2 C pz 104 0.350129 4 C pz 191 0.349965 7 C pz 249 0.349906 9 C pz 75 -0.341034 3 C pz 220 -0.340597 8 C pz 17 0.263379 1 C pz 133 0.263587 5 C pz 162 0.263465 6 C pz 278 0.263696 10 C pz Vector 45 Occ=0.000000D+00 E= 4.967641D-02 MO Center= 4.3D-05, -3.6D-04, -1.0D-05, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 294 -4.956611 11 H s 324 -4.956576 14 H s 334 4.955441 15 H s 364 4.956490 18 H s 72 4.818915 3 C s 217 -4.820068 8 C s 15 4.634706 1 C px 160 4.634184 6 C px 131 -4.608633 5 C px 276 -4.608150 10 C px Vector 46 Occ=0.000000D+00 E= 5.251978D-02 MO Center= 1.2D-04, 1.8D-04, -2.8D-05, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.112824 12 H s 314 -5.111821 13 H s 344 -5.112228 16 H s 354 5.111864 17 H s 14 3.856386 1 C s 130 -3.857544 5 C s 159 -3.855343 6 C s 275 3.857432 10 C s 103 -3.589372 4 C py 248 -3.589320 9 C py Vector 47 Occ=0.000000D+00 E= 6.536329D-02 MO Center= 9.3D-05, 6.9D-05, 3.5D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.135542 3 C pz 220 -4.135365 8 C pz 46 -2.235356 2 C pz 104 -2.235621 4 C pz 191 2.235544 7 C pz 249 2.235233 9 C pz 17 0.817803 1 C pz 133 0.818280 5 C pz 162 -0.818365 6 C pz 278 -0.817607 10 C pz Vector 48 Occ=0.000000D+00 E= 7.066005D-02 MO Center= -1.4D-04, -5.3D-04, 2.1D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.456739 1 C pz 133 -1.456095 5 C pz 162 1.455668 6 C pz 278 -1.456072 10 C pz 46 -0.717307 2 C pz 104 0.715979 4 C pz 191 -0.715845 7 C pz 249 0.716961 9 C pz 13 0.270726 1 C pz 129 -0.270649 5 C pz Vector 49 Occ=0.000000D+00 E= 7.176744D-02 MO Center= -7.6D-05, 4.6D-04, 3.4D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.583226 1 C pz 133 -0.583516 5 C pz 162 -0.584358 6 C pz 278 0.584636 10 C pz 13 -0.193978 1 C pz 129 0.193960 5 C pz 158 0.193783 6 C pz 274 -0.193745 10 C pz 249 -0.139698 9 C pz 46 -0.138591 2 C pz Vector 50 Occ=0.000000D+00 E= 8.216924D-02 MO Center= -4.1D-06, 3.1D-05, -2.7D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.849861 1 C s 130 -10.848412 5 C s 159 -10.846383 6 C s 275 10.848355 10 C s 73 -9.089329 3 C px 218 -9.093082 8 C px 44 -6.237575 2 C px 102 -6.225491 4 C px 189 -6.241895 7 C px 247 -6.230856 9 C px Vector 51 Occ=0.000000D+00 E= 8.546917D-02 MO Center= 6.8D-05, -2.5D-04, -4.0D-05, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.995141 12 H s 314 -5.994725 13 H s 344 5.993286 16 H s 354 -5.993200 17 H s 294 -4.771072 11 H s 324 4.769855 14 H s 334 -4.769429 15 H s 364 4.770030 18 H s 45 3.026631 2 C py 103 -3.015487 4 C py Vector 52 Occ=0.000000D+00 E= 1.027131D-01 MO Center= -2.9D-04, 1.8D-04, -4.0D-05, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.360165 1 C s 130 10.360998 5 C s 159 10.366039 6 C s 275 10.365609 10 C s 74 8.433439 3 C py 219 -8.437244 8 C py 45 -5.884588 2 C py 190 5.885245 7 C py 103 -5.773314 4 C py 248 5.773775 9 C py Vector 53 Occ=0.000000D+00 E= 1.117334D-01 MO Center= -2.7D-05, -1.3D-04, 1.6D-06, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.253815 1 C s 130 12.254127 5 C s 159 -12.248735 6 C s 275 -12.245657 10 C s 43 6.550359 2 C s 72 -6.581731 3 C s 101 6.550218 4 C s 188 -6.554963 7 C s 217 6.581201 8 C s 246 -6.553687 9 C s Vector 54 Occ=0.000000D+00 E= 1.133694D-01 MO Center= 7.7D-04, 1.4D-04, 9.2D-06, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 6.706105 3 C px 218 6.707784 8 C px 294 -5.113088 11 H s 324 5.107259 14 H s 334 5.104497 15 H s 364 -5.116332 18 H s 160 4.924327 6 C px 15 4.897020 1 C px 131 4.844557 5 C px 276 4.817251 10 C px Vector 55 Occ=0.000000D+00 E= 1.134064D-01 MO Center= -8.6D-04, 1.0D-03, -4.8D-05, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.107256 1 C s 130 9.098502 5 C s 159 9.094219 6 C s 275 9.103256 10 C s 72 -4.405657 3 C s 217 -4.397201 8 C s 43 -4.217428 2 C s 74 4.235449 3 C py 101 -4.212835 4 C s 188 -4.209357 7 C s Vector 56 Occ=0.000000D+00 E= 1.148250D-01 MO Center= 3.2D-05, 2.6D-06, 3.1D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.929159 1 C pz 133 -0.929868 5 C pz 162 0.929055 6 C pz 278 -0.929769 10 C pz 46 0.532049 2 C pz 104 -0.531477 4 C pz 191 0.532081 7 C pz 249 -0.531660 9 C pz 13 -0.348926 1 C pz 129 0.349107 5 C pz Vector 57 Occ=0.000000D+00 E= 1.168500D-01 MO Center= -4.7D-05, 2.9D-05, 2.5D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782443 1 C pz 133 0.781803 5 C pz 162 0.782514 6 C pz 278 0.781837 10 C pz 46 -0.525884 2 C pz 104 -0.526570 4 C pz 191 -0.526017 7 C pz 249 -0.526597 9 C pz 75 -0.452823 3 C pz 220 -0.452593 8 C pz Vector 58 Occ=0.000000D+00 E= 1.189541D-01 MO Center= -1.1D-04, -2.4D-04, -2.8D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.133019 3 C s 217 -7.134461 8 C s 15 6.541657 1 C px 131 -6.572650 5 C px 160 6.541893 6 C px 276 -6.571208 10 C px 74 -6.349793 3 C py 219 -6.350936 8 C py 14 -5.849414 1 C s 130 -5.846453 5 C s Vector 59 Occ=0.000000D+00 E= 1.270850D-01 MO Center= -1.4D-03, 3.9D-03, -4.0D-05, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.711275 1 C s 130 19.711232 5 C s 159 -19.722572 6 C s 275 -19.722698 10 C s 72 -16.290431 3 C s 217 16.304143 8 C s 74 10.894104 3 C py 219 10.912460 8 C py 15 -6.638109 1 C px 160 -6.655383 6 C px Vector 60 Occ=0.000000D+00 E= 1.284680D-01 MO Center= 4.0D-05, -4.6D-03, 7.5D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 6.873021 2 C py 190 -6.866388 7 C py 103 6.809747 4 C py 248 -6.802276 9 C py 74 -6.545510 3 C py 219 6.518318 8 C py 294 -4.882458 11 H s 324 -4.888015 14 H s 364 -4.871682 18 H s 304 4.845124 12 H s Vector 61 Occ=0.000000D+00 E= 1.306015D-01 MO Center= 1.4D-03, 2.2D-04, -2.7D-05, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.200668 1 C px 160 -6.192633 6 C px 131 6.137164 5 C px 276 -6.143256 10 C px 45 -5.700952 2 C py 190 5.703421 7 C py 103 5.642894 4 C py 248 -5.642582 9 C py 304 -5.546381 12 H s 314 5.551702 13 H s Vector 62 Occ=0.000000D+00 E= 1.378328D-01 MO Center= 3.6D-05, -6.0D-04, 1.6D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.265253 1 C pz 133 3.264953 5 C pz 162 -3.263430 6 C pz 278 -3.263664 10 C pz 75 2.613839 3 C pz 220 -2.606261 8 C pz 46 -2.084945 2 C pz 104 -2.084711 4 C pz 191 2.079322 7 C pz 249 2.079388 9 C pz Vector 63 Occ=0.000000D+00 E= 1.383028D-01 MO Center= -3.4D-05, 6.3D-04, 2.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.779143 3 C pz 220 2.786102 8 C pz 46 -1.977127 2 C pz 104 -1.977210 4 C pz 191 -1.982778 7 C pz 249 -1.982801 9 C pz 162 0.547319 6 C pz 278 0.547372 10 C pz 17 0.538399 1 C pz 133 0.538490 5 C pz Vector 64 Occ=0.000000D+00 E= 1.487575D-01 MO Center= 3.4D-04, -7.7D-05, -2.4D-05, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.034007 12 H s 314 -9.033636 13 H s 344 -9.032102 16 H s 354 9.033386 17 H s 44 -8.415217 2 C px 189 -8.418967 7 C px 102 -8.221395 4 C px 247 -8.227026 9 C px 14 8.029939 1 C s 130 -8.025227 5 C s Vector 65 Occ=0.000000D+00 E= 1.556781D-01 MO Center= -3.3D-04, 5.3D-05, 1.5D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.680934 1 C s 130 11.676685 5 C s 159 11.675374 6 C s 275 11.679898 10 C s 72 -7.422254 3 C s 217 -7.421413 8 C s 43 -6.136400 2 C s 101 -6.139319 4 C s 188 -6.140349 7 C s 246 -6.136535 9 C s Vector 66 Occ=0.000000D+00 E= 1.586007D-01 MO Center= 8.5D-05, 1.3D-04, -4.2D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 2.421026 2 C pz 104 -2.420961 4 C pz 191 -2.421122 7 C pz 249 2.421287 9 C pz 17 -1.333190 1 C pz 133 1.333194 5 C pz 162 1.333571 6 C pz 278 -1.333791 10 C pz 42 -0.308725 2 C pz 100 0.308715 4 C pz Vector 67 Occ=0.000000D+00 E= 1.600281D-01 MO Center= 1.6D-04, 8.0D-04, 4.6D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.996395 1 C s 130 -13.004341 5 C s 159 -12.999799 6 C s 275 12.998878 10 C s 44 -9.293788 2 C px 189 -9.301084 7 C px 102 -9.098592 4 C px 247 -9.102710 9 C px 73 -9.012841 3 C px 218 -9.016717 8 C px Vector 68 Occ=0.000000D+00 E= 1.680753D-01 MO Center= -8.9D-05, -5.6D-04, 1.4D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.694209 2 C py 103 -4.711936 4 C py 190 -4.689552 7 C py 248 4.704015 9 C py 73 3.842019 3 C px 218 -3.850996 8 C px 304 3.091867 12 H s 314 -3.093359 13 H s 344 3.088983 16 H s 354 -3.087325 17 H s Vector 69 Occ=0.000000D+00 E= 1.682998D-01 MO Center= -3.6D-04, -1.0D-04, -3.8D-07, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 -11.722527 5 C px 276 -11.717743 10 C px 15 11.556907 1 C px 160 11.556261 6 C px 43 6.357984 2 C s 101 6.358616 4 C s 188 -6.354050 7 C s 246 -6.351974 9 C s 294 -6.200646 11 H s 324 -6.198403 14 H s Vector 70 Occ=0.000000D+00 E= 1.926956D-01 MO Center= 3.9D-04, -3.6D-04, -2.3D-05, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.510211 12 H s 314 -9.508766 13 H s 344 9.506078 16 H s 354 -9.505798 17 H s 15 8.102531 1 C px 131 8.072340 5 C px 160 -8.093134 6 C px 276 -8.080362 10 C px 294 -7.612104 11 H s 324 7.609579 14 H s Vector 71 Occ=0.000000D+00 E= 2.007496D-01 MO Center= 1.0D-04, -1.5D-05, 5.5D-06, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.819770 1 C s 130 18.820477 5 C s 159 18.809142 6 C s 275 18.811944 10 C s 72 -16.908062 3 C s 217 -16.903944 8 C s 43 -14.199616 2 C s 101 -14.200632 4 C s 188 -14.208333 7 C s 246 -14.204228 9 C s Vector 72 Occ=0.000000D+00 E= 2.021400D-01 MO Center= -2.7D-02, -5.9D-04, -1.9D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -5.314893 5 C pz 162 5.314510 6 C pz 17 5.260894 1 C pz 278 -5.260423 10 C pz 104 4.668499 4 C pz 191 -4.667644 7 C pz 46 -4.601109 2 C pz 249 4.600268 9 C pz 100 -0.335375 4 C pz 187 0.335332 7 C pz Vector 73 Occ=0.000000D+00 E= 2.023618D-01 MO Center= 2.7D-02, 2.0D-04, 1.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 7.213501 3 C pz 220 -7.213014 8 C pz 46 -3.497561 2 C pz 249 3.497065 9 C pz 104 -3.405037 4 C pz 191 3.404678 7 C pz 17 2.810963 1 C pz 278 -2.810696 10 C pz 133 2.705295 5 C pz 162 -2.705180 6 C pz Vector 74 Occ=0.000000D+00 E= 2.078383D-01 MO Center= -1.5D-04, 5.5D-05, -1.7D-07, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.270842 1 C s 130 22.273494 5 C s 159 22.269489 6 C s 275 22.268333 10 C s 43 -15.475317 2 C s 72 -15.482208 3 C s 101 -15.476465 4 C s 188 -15.480001 7 C s 217 -15.480313 8 C s 246 -15.477145 9 C s Vector 75 Occ=0.000000D+00 E= 2.084694D-01 MO Center= 6.9D-05, 9.9D-05, 3.1D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 13.797474 3 C pz 220 -13.797111 8 C pz 46 -4.659755 2 C pz 104 -4.660729 4 C pz 191 4.660525 7 C pz 249 4.659631 9 C pz 17 1.744860 1 C pz 133 1.745994 5 C pz 162 -1.745958 6 C pz 278 -1.744883 10 C pz Vector 76 Occ=0.000000D+00 E= 2.172073D-01 MO Center= -8.6D-04, -9.2D-05, 2.2D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 12.298484 3 C px 218 -12.297375 8 C px 44 -8.572442 2 C px 102 -8.576627 4 C px 247 8.596923 9 C px 189 8.548591 7 C px 131 8.075296 5 C px 276 -8.061123 10 C px 15 8.015626 1 C px 160 -8.027687 6 C px Vector 77 Occ=0.000000D+00 E= 2.310260D-01 MO Center= 5.6D-05, 1.0D-04, 3.3D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 48.901712 1 C s 130 48.896882 5 C s 159 -48.909691 6 C s 275 -48.894175 10 C s 72 -27.532198 3 C s 217 27.544311 8 C s 43 22.936659 2 C s 101 22.930740 4 C s 188 -22.939042 7 C s 246 -22.933695 9 C s Vector 78 Occ=0.000000D+00 E= 2.319786D-01 MO Center= -9.0D-06, 2.5D-04, -2.4D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 15.117373 3 C px 218 15.119100 8 C px 14 -9.633873 1 C s 130 9.646013 5 C s 159 9.642891 6 C s 275 -9.636952 10 C s 15 3.739686 1 C px 131 3.746872 5 C px 160 3.740197 6 C px 276 3.747630 10 C px Vector 79 Occ=0.000000D+00 E= 2.386001D-01 MO Center= -8.5D-04, 2.1D-03, -3.2D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 30.078430 1 C s 130 30.066398 5 C s 159 30.071874 6 C s 275 30.085741 10 C s 72 -16.199487 3 C s 217 -16.227875 8 C s 43 -16.045862 2 C s 101 -16.053574 4 C s 188 -16.078735 7 C s 246 -16.069357 9 C s Vector 80 Occ=0.000000D+00 E= 2.431119D-01 MO Center= 9.5D-04, -1.8D-06, 3.1D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.619459 1 C s 130 -16.648602 5 C s 159 -16.628131 6 C s 275 16.631366 10 C s 73 -15.037465 3 C px 218 -15.048863 8 C px 44 -14.487281 2 C px 189 -14.497667 7 C px 102 -14.368160 4 C px 247 -14.367408 9 C px Vector 81 Occ=0.000000D+00 E= 2.461789D-01 MO Center= -1.8D-04, -1.9D-03, -1.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 22.232351 1 C py 161 22.232029 6 C py 132 21.953965 5 C py 277 21.927697 10 C py 72 20.669937 3 C s 217 -20.639274 8 C s 44 19.990569 2 C px 102 -20.067448 4 C px 189 19.983910 7 C px 247 -20.027869 9 C px Vector 82 Occ=0.000000D+00 E= 2.585926D-01 MO Center= -6.7D-04, -3.0D-04, 1.9D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 21.794916 1 C py 161 21.811031 6 C py 132 21.382214 5 C py 277 21.370883 10 C py 43 18.427265 2 C s 101 18.433694 4 C s 188 -18.432071 7 C s 246 -18.427156 9 C s 74 -17.482894 3 C py 219 -17.486353 8 C py Vector 83 Occ=0.000000D+00 E= 2.679213D-01 MO Center= -1.2D-05, 3.5D-04, 5.4D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 53.643882 1 C s 130 -53.641962 5 C s 159 -53.629012 6 C s 275 53.639050 10 C s 44 -39.386497 2 C px 102 -39.377759 4 C px 189 -39.408748 7 C px 247 -39.403611 9 C px 73 -39.081142 3 C px 218 -39.102939 8 C px Vector 84 Occ=0.000000D+00 E= 2.806670D-01 MO Center= -5.2D-04, -2.0D-04, -1.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.389257 1 C s 130 20.388286 5 C s 159 20.337152 6 C s 275 20.336677 10 C s 72 -13.268952 3 C s 217 -13.074137 8 C s 43 -11.869540 2 C s 101 -11.872382 4 C s 188 -11.727468 7 C s 246 -11.724483 9 C s Vector 85 Occ=0.000000D+00 E= 2.815061D-01 MO Center= -5.5D-04, 1.4D-03, -2.0D-05, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 53.979362 3 C s 217 -54.018921 8 C s 74 -50.573965 3 C py 219 -50.606698 8 C py 44 48.017202 2 C px 102 -48.047358 4 C px 189 48.073836 7 C px 247 -48.033323 9 C px 16 45.870919 1 C py 161 45.906539 6 C py Vector 86 Occ=0.000000D+00 E= 2.918494D-01 MO Center= -3.4D-04, 6.9D-04, 5.1D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 31.102648 1 C s 130 -31.088555 5 C s 159 -31.091591 6 C s 275 31.088728 10 C s 44 -28.749514 2 C px 189 -28.757526 7 C px 102 -28.459719 4 C px 247 -28.471224 9 C px 43 17.688197 2 C s 101 -17.687399 4 C s Vector 87 Occ=0.000000D+00 E= 2.973367D-01 MO Center= 2.2D-04, -2.9D-04, -9.5D-06, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 8.970474 2 C py 190 -8.963067 7 C py 103 -8.802971 4 C py 248 8.794533 9 C py 73 -7.011927 3 C px 218 6.998521 8 C px 304 6.106980 12 H s 314 -6.108195 13 H s 344 6.100911 16 H s 354 -6.101432 17 H s Vector 88 Occ=0.000000D+00 E= 3.120798D-01 MO Center= -1.7D-03, -2.3D-04, 1.5D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 12.086447 1 C px 131 12.062306 5 C px 160 -12.102508 6 C px 276 -12.045138 10 C px 45 -7.482577 2 C py 190 7.469606 7 C py 103 7.330329 4 C py 248 -7.337024 9 C py 294 -6.823729 11 H s 324 6.834822 14 H s Vector 89 Occ=0.000000D+00 E= 3.169547D-01 MO Center= 1.8D-03, 3.2D-03, -4.4D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 29.913206 3 C s 217 -29.910088 8 C s 14 -27.177113 1 C s 130 -27.182733 5 C s 159 27.161517 6 C s 275 27.163880 10 C s 74 -22.443327 3 C py 219 -22.460225 8 C py 15 17.222928 1 C px 131 -17.279872 5 C px Vector 90 Occ=0.000000D+00 E= 3.197920D-01 MO Center= 5.1D-04, -4.0D-03, 1.7D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 8.911620 2 C py 103 8.930711 4 C py 190 -8.891343 7 C py 248 -8.915249 9 C py 74 -7.700901 3 C py 219 7.636493 8 C py 132 -6.300011 5 C py 277 6.317944 10 C py 16 -6.152977 1 C py 161 6.166594 6 C py Vector 91 Occ=0.000000D+00 E= 3.426634D-01 MO Center= -1.3D-04, -2.5D-04, 1.4D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -10.216727 2 C px 189 -10.219542 7 C px 102 -10.032352 4 C px 247 -10.037678 9 C px 14 9.355123 1 C s 130 -9.386798 5 C s 159 -9.348345 6 C s 275 9.384788 10 C s 132 6.877106 5 C py 277 6.881716 10 C py Vector 92 Occ=0.000000D+00 E= 3.456931D-01 MO Center= -7.9D-04, 1.5D-04, -2.7D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -7.183298 12 H s 314 7.187582 13 H s 344 -7.187462 16 H s 354 7.182879 17 H s 103 6.889793 4 C py 248 -6.879799 9 C py 45 -6.751039 2 C py 73 -6.769742 3 C px 190 6.761539 7 C py 218 6.766326 8 C px Vector 93 Occ=0.000000D+00 E= 3.474972D-01 MO Center= 1.4D-03, -1.5D-04, 1.8D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 19.072077 1 C py 132 19.135913 5 C py 161 19.076740 6 C py 277 19.125952 10 C py 43 17.611870 2 C s 101 17.597930 4 C s 188 -17.599934 7 C s 246 -17.604268 9 C s 14 14.580717 1 C s 130 14.553954 5 C s Vector 94 Occ=0.000000D+00 E= 3.561114D-01 MO Center= 3.6D-04, -2.2D-04, -8.7D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.696422 1 C s 130 12.695812 5 C s 159 12.700189 6 C s 275 12.693717 10 C s 72 -11.260330 3 C s 217 -11.253362 8 C s 43 -9.294971 2 C s 101 -9.297952 4 C s 188 -9.286729 7 C s 246 -9.288860 9 C s Vector 95 Occ=0.000000D+00 E= 3.695105D-01 MO Center= 3.5D-04, -1.6D-04, -9.3D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 4.133505 2 C py 103 -4.139591 4 C py 190 4.135115 7 C py 248 -4.140816 9 C py 39 3.207313 2 C s 97 -3.206674 4 C s 184 -3.205959 7 C s 242 3.205282 9 C s 16 -3.089011 1 C py 132 3.080858 5 C py Vector 96 Occ=0.000000D+00 E= 4.047257D-01 MO Center= 5.2D-05, -2.6D-04, 6.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 11.423177 3 C py 219 -11.426376 8 C py 68 -8.277463 3 C s 213 -8.277665 8 C s 45 -6.998547 2 C py 103 -6.979769 4 C py 190 6.997384 7 C py 248 6.978652 9 C py 304 -3.735223 12 H s 314 -3.734981 13 H s Vector 97 Occ=0.000000D+00 E= 4.203952D-01 MO Center= 4.4D-05, 2.4D-04, -6.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -10.120827 3 C s 217 10.122559 8 C s 14 9.565423 1 C s 130 9.569958 5 C s 159 -9.562580 6 C s 275 -9.567492 10 C s 74 8.666803 3 C py 219 8.665071 8 C py 15 -5.360519 1 C px 131 5.351343 5 C px Vector 98 Occ=0.000000D+00 E= 4.356529D-01 MO Center= 1.4D-04, -6.8D-05, 5.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.602082 1 C s 130 -20.594854 5 C s 159 -20.595267 6 C s 275 20.595634 10 C s 73 -19.116730 3 C px 218 -19.124364 8 C px 44 -14.681560 2 C px 102 -14.714783 4 C px 189 -14.689506 7 C px 247 -14.726047 9 C px Vector 99 Occ=0.000000D+00 E= 4.407754D-01 MO Center= 7.7D-05, 2.6D-05, -7.1D-05, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.329889 3 C dxz 229 0.329907 8 C dxz 115 -0.320083 4 C dyz 260 -0.320100 9 C dyz 57 0.317689 2 C dyz 202 0.317677 7 C dyz 26 -0.256803 1 C dxz 171 -0.256790 6 C dxz 142 -0.250291 5 C dxz 287 -0.250325 10 C dxz Vector 100 Occ=0.000000D+00 E= 4.412413D-01 MO Center= -3.3D-04, 2.0D-05, -9.9D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.099494 3 C s 213 5.101173 8 C s 10 -4.496834 1 C s 126 -4.499169 5 C s 155 -4.496040 6 C s 271 -4.496568 10 C s 74 -3.048904 3 C py 219 3.040698 8 C py 64 -2.225191 3 C s 209 -2.225535 8 C s Vector 101 Occ=0.000000D+00 E= 4.450916D-01 MO Center= -1.1D-04, 1.4D-05, -1.9D-06, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.789344 1 C s 130 11.788982 5 C s 159 11.784550 6 C s 275 11.784313 10 C s 43 -5.032712 2 C s 101 -5.034071 4 C s 188 -5.029191 7 C s 246 -5.028582 9 C s 72 -4.857465 3 C s 217 -4.847102 8 C s Vector 102 Occ=0.000000D+00 E= 4.594960D-01 MO Center= -7.2D-05, 2.6D-04, -7.4D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.193560 2 C s 97 -6.194633 4 C s 184 6.193200 7 C s 242 -6.194536 9 C s 73 -4.079293 3 C px 218 4.085344 8 C px 69 -3.413453 3 C px 214 3.413012 8 C px 304 3.203031 12 H s 314 -3.203412 13 H s Vector 103 Occ=0.000000D+00 E= 4.746264D-01 MO Center= -4.7D-06, -1.5D-04, 3.5D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.782574 3 C pz 220 0.782556 8 C pz 46 -0.569801 2 C pz 104 -0.569775 4 C pz 191 -0.569712 7 C pz 249 -0.569809 9 C pz 42 0.403631 2 C pz 100 0.403617 4 C pz 187 0.403499 7 C pz 245 0.403552 9 C pz Vector 104 Occ=0.000000D+00 E= 4.806075D-01 MO Center= 5.5D-05, 2.1D-05, 4.6D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 8.378666 2 C px 189 8.382064 7 C px 102 8.266135 4 C px 247 8.270841 9 C px 14 -7.606377 1 C s 130 7.599229 5 C s 159 7.603514 6 C s 275 -7.598665 10 C s 73 7.117502 3 C px 218 7.120694 8 C px Vector 105 Occ=0.000000D+00 E= 4.852090D-01 MO Center= -1.0D-03, 5.1D-04, -1.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 -10.429876 5 C px 276 -10.425198 10 C px 15 10.261836 1 C px 160 10.263086 6 C px 72 9.431879 3 C s 217 -9.430813 8 C s 74 -8.688822 3 C py 219 -8.692910 8 C py 102 -7.016763 4 C px 247 -7.010964 9 C px Vector 106 Occ=0.000000D+00 E= 5.017853D-01 MO Center= -2.1D-04, 1.3D-03, -2.3D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.465175 1 C s 130 18.462781 5 C s 159 -18.473724 6 C s 275 -18.464654 10 C s 43 11.176974 2 C s 101 11.176812 4 C s 188 -11.184444 7 C s 246 -11.182946 9 C s 72 -9.102353 3 C s 217 9.100387 8 C s Vector 107 Occ=0.000000D+00 E= 5.036071D-01 MO Center= -5.8D-04, -1.9D-03, -9.7D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.987224 2 C s 97 3.978207 4 C s 184 3.986342 7 C s 242 3.971409 9 C s 68 -3.746112 3 C s 213 -3.716839 8 C s 10 -3.417664 1 C s 126 -3.412821 5 C s 155 -3.411092 6 C s 271 -3.404776 10 C s Vector 108 Occ=0.000000D+00 E= 5.085513D-01 MO Center= 3.9D-04, 2.4D-02, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 8.144410 8 C px 73 8.038994 3 C px 275 -6.181144 10 C s 14 -6.145278 1 C s 130 6.162776 5 C s 159 6.161617 6 C s 184 5.483132 7 C s 242 -5.486147 9 C s 39 -5.079618 2 C s 97 5.076226 4 C s Vector 109 Occ=0.000000D+00 E= 5.088233D-01 MO Center= 4.0D-04, -2.4D-02, 1.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.917168 2 C s 97 -7.921877 4 C s 184 7.635611 7 C s 242 -7.645578 9 C s 10 -4.289654 1 C s 126 4.291959 5 C s 155 -4.173609 6 C s 271 4.181683 10 C s 127 3.685687 5 C px 272 -3.674353 10 C px Vector 110 Occ=0.000000D+00 E= 5.219250D-01 MO Center= 8.3D-04, -6.4D-05, 1.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.648234 1 C pz 129 -0.648657 5 C pz 158 -0.647904 6 C pz 274 0.648892 10 C pz 9 -0.389467 1 C pz 125 0.389653 5 C pz 154 0.389273 6 C pz 270 -0.389824 10 C pz 133 0.294045 5 C pz 278 -0.294261 10 C pz Vector 111 Occ=0.000000D+00 E= 5.236664D-01 MO Center= 1.3D-04, 1.4D-04, 8.9D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.437093 3 C pz 220 -2.436891 8 C pz 42 -0.761506 2 C pz 100 -0.760977 4 C pz 187 0.761439 7 C pz 245 0.761015 9 C pz 17 0.681079 1 C pz 133 0.680243 5 C pz 162 -0.681045 6 C pz 278 -0.680233 10 C pz Vector 112 Occ=0.000000D+00 E= 5.248878D-01 MO Center= -8.3D-04, -3.1D-06, -2.0D-05, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.787657 3 C pz 220 0.787175 8 C pz 71 -0.444670 3 C pz 216 -0.444608 8 C pz 13 -0.394721 1 C pz 129 -0.395190 5 C pz 158 -0.395097 6 C pz 274 -0.394816 10 C pz 46 -0.371109 2 C pz 104 -0.370931 4 C pz Vector 113 Occ=0.000000D+00 E= 5.422724D-01 MO Center= 9.5D-04, -1.6D-04, -1.7D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 9.700135 3 C px 214 -9.699144 8 C px 39 -8.346683 2 C s 97 8.344613 4 C s 184 -8.343701 7 C s 242 8.343346 9 C s 10 6.869798 1 C s 126 -6.857376 5 C s 155 6.858072 6 C s 271 -6.868235 10 C s Vector 114 Occ=0.000000D+00 E= 5.456980D-01 MO Center= 1.7D-04, -2.6D-05, -8.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 17.368909 1 C py 161 17.381396 6 C py 132 17.064311 5 C py 277 17.051079 10 C py 44 16.167518 2 C px 72 16.176002 3 C s 74 -16.214273 3 C py 189 16.175888 7 C px 219 -16.214779 8 C py 102 -16.094151 4 C px Vector 115 Occ=0.000000D+00 E= 5.505272D-01 MO Center= -1.6D-04, 7.6D-05, -1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.751414 2 C pz 104 -0.751261 4 C pz 191 0.751347 7 C pz 249 -0.751245 9 C pz 13 -0.682179 1 C pz 129 0.682327 5 C pz 158 -0.682206 6 C pz 274 0.682338 10 C pz 42 -0.487383 2 C pz 100 0.487158 4 C pz Vector 116 Occ=0.000000D+00 E= 5.531919D-01 MO Center= -1.2D-04, 5.1D-05, 1.4D-05, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.678043 1 C pz 129 0.677992 5 C pz 158 0.678063 6 C pz 274 0.677977 10 C pz 42 -0.620771 2 C pz 100 -0.620926 4 C pz 187 -0.620715 7 C pz 245 -0.620968 9 C pz 17 -0.491195 1 C pz 133 -0.491487 5 C pz Vector 117 Occ=0.000000D+00 E= 5.873757D-01 MO Center= -4.8D-04, 3.1D-04, 4.8D-06, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.682884 1 C s 126 -8.684287 5 C s 155 8.684954 6 C s 271 -8.684237 10 C s 39 -4.533229 2 C s 97 4.535720 4 C s 184 -4.536878 7 C s 242 4.533926 9 C s 6 -2.862636 1 C s 122 2.863483 5 C s Vector 118 Occ=0.000000D+00 E= 6.066057D-01 MO Center= -2.0D-04, 2.6D-04, -1.6D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.302009 2 C pz 104 -1.302879 4 C pz 191 -1.302397 7 C pz 249 1.302985 9 C pz 42 -1.089062 2 C pz 100 1.089967 4 C pz 187 1.089282 7 C pz 245 -1.089942 9 C pz 17 -0.689590 1 C pz 133 0.691419 5 C pz Vector 119 Occ=0.000000D+00 E= 6.136399D-01 MO Center= -3.5D-04, -2.6D-05, 1.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.478431 1 C pz 133 -1.478050 5 C pz 162 1.478801 6 C pz 278 1.477550 10 C pz 13 1.442986 1 C pz 129 1.442469 5 C pz 158 -1.443009 6 C pz 274 -1.442295 10 C pz 75 0.827447 3 C pz 220 -0.827103 8 C pz Vector 120 Occ=0.000000D+00 E= 6.152961D-01 MO Center= 1.2D-04, 4.6D-04, -1.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 29.685752 1 C s 130 29.684988 5 C s 159 -29.687197 6 C s 275 -29.685070 10 C s 72 -26.566413 3 C s 217 26.574099 8 C s 74 19.400947 3 C py 219 19.407484 8 C py 10 -13.152004 1 C s 126 -13.151401 5 C s Vector 121 Occ=0.000000D+00 E= 6.227565D-01 MO Center= 5.4D-04, 9.0D-05, -1.9D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.251056 1 C s 130 -10.262816 5 C s 159 -10.255370 6 C s 275 10.254267 10 C s 73 -9.996195 3 C px 218 -10.000917 8 C px 44 -5.754674 2 C px 189 -5.761240 7 C px 102 -5.723271 4 C px 247 -5.723730 9 C px Vector 122 Occ=0.000000D+00 E= 6.246343D-01 MO Center= 1.1D-04, 1.7D-04, -9.4D-05, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.124597 3 C pz 216 1.124790 8 C pz 75 -1.045795 3 C pz 220 -1.046808 8 C pz 46 0.793042 2 C pz 104 0.793231 4 C pz 191 0.793099 7 C pz 249 0.793779 9 C pz 42 -0.787491 2 C pz 100 -0.787499 4 C pz Vector 123 Occ=0.000000D+00 E= 6.278888D-01 MO Center= -9.1D-04, 1.9D-04, 6.5D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.059006 1 C s 130 22.054664 5 C s 159 22.045711 6 C s 275 22.049892 10 C s 43 -12.487467 2 C s 101 -12.492428 4 C s 188 -12.492877 7 C s 246 -12.487799 9 C s 72 -11.925111 3 C s 74 11.925706 3 C py Vector 124 Occ=0.000000D+00 E= 6.422230D-01 MO Center= 2.9D-04, -2.0D-04, 2.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.406154 1 C pz 133 -2.403832 5 C pz 162 2.405534 6 C pz 278 -2.403914 10 C pz 46 -2.005449 2 C pz 104 2.013191 4 C pz 191 -2.004929 7 C pz 249 2.012724 9 C pz 13 -1.291064 1 C pz 158 -1.290581 6 C pz Vector 125 Occ=0.000000D+00 E= 6.423882D-01 MO Center= -2.6D-04, -3.0D-05, 1.7D-05, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.848612 3 C pz 216 0.848377 8 C pz 113 -0.541601 4 C dxz 258 0.541514 9 C dxz 55 0.536534 2 C dxz 200 -0.536494 7 C dxz 75 -0.436417 3 C pz 220 -0.435776 8 C pz 129 -0.345060 5 C pz 274 -0.345229 10 C pz Vector 126 Occ=0.000000D+00 E= 6.520437D-01 MO Center= -1.2D-03, 9.0D-04, -1.0D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.922852 2 C s 97 -11.961749 4 C s 184 -11.938617 7 C s 242 11.965773 9 C s 10 -8.647593 1 C s 126 8.645918 5 C s 155 8.649541 6 C s 271 -8.631180 10 C s 44 7.673491 2 C px 102 7.646591 4 C px Vector 127 Occ=0.000000D+00 E= 6.542934D-01 MO Center= -7.6D-04, 9.4D-04, -2.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.969778 3 C s 213 -11.979837 8 C s 39 -8.884480 2 C s 184 8.894936 7 C s 97 -8.842686 4 C s 242 8.846099 9 C s 43 7.800804 2 C s 188 -7.804729 7 C s 16 7.749072 1 C py 101 7.787569 4 C s Vector 128 Occ=0.000000D+00 E= 6.613276D-01 MO Center= 4.9D-04, -3.8D-04, 1.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.879859 1 C s 155 7.887790 6 C s 126 -7.839428 5 C s 271 -7.853656 10 C s 97 -5.974199 4 C s 242 -5.966664 9 C s 39 5.935131 2 C s 184 5.912268 7 C s 73 -5.800376 3 C px 218 5.793916 8 C px Vector 129 Occ=0.000000D+00 E= 6.635939D-01 MO Center= 5.1D-04, -5.0D-04, 2.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.065690 1 C s 130 11.010329 5 C s 159 11.060451 6 C s 275 11.000893 10 C s 39 10.374966 2 C s 184 10.356959 7 C s 97 10.300266 4 C s 242 10.300898 9 C s 126 -8.517643 5 C s 271 -8.521158 10 C s Vector 130 Occ=0.000000D+00 E= 6.638785D-01 MO Center= -2.0D-03, -4.6D-04, -7.7D-06, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 9.428339 1 C px 160 -9.435324 6 C px 131 9.289355 5 C px 276 -9.276116 10 C px 103 8.308296 4 C py 248 -8.309679 9 C py 45 -8.259207 2 C py 190 8.262103 7 C py 10 5.941012 1 C s 155 5.943032 6 C s Vector 131 Occ=0.000000D+00 E= 6.784760D-01 MO Center= 2.2D-03, 4.7D-04, 8.8D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.982155 1 C s 130 22.976876 5 C s 159 -22.980998 6 C s 275 -22.973265 10 C s 72 -21.297519 3 C s 217 21.304014 8 C s 74 16.075688 3 C py 219 16.066160 8 C py 15 -14.267866 1 C px 131 14.220513 5 C px Vector 132 Occ=0.000000D+00 E= 6.830647D-01 MO Center= -2.1D-03, -5.2D-04, -2.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 12.060380 3 C py 219 -12.076002 8 C py 45 -9.685242 2 C py 190 9.697569 7 C py 103 -9.635909 4 C py 248 9.620577 9 C py 14 5.698084 1 C s 275 5.721215 10 C s 130 5.683434 5 C s 159 5.707094 6 C s Vector 133 Occ=0.000000D+00 E= 6.866396D-01 MO Center= -3.5D-02, -2.6D-04, -2.1D-04, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.997302 2 C pz 249 -0.997943 9 C pz 104 -0.909868 4 C pz 191 0.909220 7 C pz 17 -0.885153 1 C pz 278 0.885426 10 C pz 42 -0.867632 2 C pz 100 0.865651 4 C pz 187 -0.865615 7 C pz 245 0.867697 9 C pz Vector 134 Occ=0.000000D+00 E= 6.867958D-01 MO Center= 3.5D-02, 6.7D-04, 1.8D-04, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.732965 3 C pz 220 -6.732722 8 C pz 104 -2.396725 4 C pz 191 2.396465 7 C pz 46 -2.361663 2 C pz 249 2.361284 9 C pz 71 -1.907167 3 C pz 216 1.907119 8 C pz 133 1.292962 5 C pz 162 -1.292872 6 C pz Vector 135 Occ=0.000000D+00 E= 6.869998D-01 MO Center= 2.6D-03, -7.9D-05, 1.6D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 11.509977 2 C px 189 11.518334 7 C px 102 11.264492 4 C px 247 11.269192 9 C px 132 -9.848415 5 C py 277 -9.861699 10 C py 16 9.708762 1 C py 161 9.706638 6 C py 14 -9.606852 1 C s 130 9.631826 5 C s Vector 136 Occ=0.000000D+00 E= 6.998947D-01 MO Center= 1.2D-05, -1.9D-04, 2.1D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.474950 1 C dyz 173 0.475184 6 C dyz 144 -0.463805 5 C dyz 289 -0.464031 10 C dyz 142 0.372845 5 C dxz 287 0.372797 10 C dxz 26 0.358436 1 C dxz 171 0.358447 6 C dxz 55 -0.300903 2 C dxz 200 -0.300987 7 C dxz Vector 137 Occ=0.000000D+00 E= 7.014651D-01 MO Center= 1.2D-04, 4.2D-05, 4.1D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.808974 3 C s 213 10.806511 8 C s 72 -6.465963 3 C s 217 -6.479827 8 C s 10 -5.740430 1 C s 126 -5.736567 5 C s 155 -5.733009 6 C s 271 -5.734158 10 C s 43 -4.642070 2 C s 101 -4.636764 4 C s Vector 138 Occ=0.000000D+00 E= 7.047170D-01 MO Center= 4.0D-04, -1.5D-04, 4.1D-05, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.991825 3 C pz 220 -1.991613 8 C pz 71 -1.707177 3 C pz 216 1.706859 8 C pz 42 0.878203 2 C pz 100 0.877466 4 C pz 187 -0.877455 7 C pz 245 -0.877768 9 C pz 46 -0.867289 2 C pz 104 -0.866625 4 C pz Vector 139 Occ=0.000000D+00 E= 7.248091D-01 MO Center= 3.3D-04, -6.3D-04, -4.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 18.359682 3 C s 217 -18.351916 8 C s 74 -15.563550 3 C py 219 -15.563578 8 C py 131 -12.247458 5 C px 276 -12.240850 10 C px 15 12.021141 1 C px 160 12.015264 6 C px 14 -11.653520 1 C s 130 -11.659037 5 C s Vector 140 Occ=0.000000D+00 E= 7.288896D-01 MO Center= 7.5D-05, 8.8D-05, 1.5D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.582212 1 C pz 129 -0.582302 5 C pz 158 -0.582312 6 C pz 274 0.582467 10 C pz 42 -0.466340 2 C pz 100 0.466967 4 C pz 187 0.466446 7 C pz 245 -0.466875 9 C pz 84 -0.451652 3 C dxz 229 -0.451662 8 C dxz Vector 141 Occ=0.000000D+00 E= 7.456638D-01 MO Center= 3.0D-04, 1.8D-04, 1.1D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.594844 1 C s 130 -19.585808 5 C s 159 -19.586745 6 C s 275 19.587066 10 C s 73 -16.285440 3 C px 218 -16.293630 8 C px 44 -14.161698 2 C px 102 -14.137515 4 C px 189 -14.168895 7 C px 247 -14.148025 9 C px Vector 142 Occ=0.000000D+00 E= 7.791867D-01 MO Center= -1.9D-03, -1.6D-04, -1.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.808806 2 C s 97 -7.818628 4 C s 184 7.816528 7 C s 242 -7.804800 9 C s 40 5.579898 2 C px 98 5.564141 4 C px 185 -5.582031 7 C px 243 -5.558836 9 C px 127 5.087886 5 C px 272 -5.082573 10 C px Vector 143 Occ=0.000000D+00 E= 7.842371D-01 MO Center= 2.2D-04, -1.8D-05, 5.2D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.491302 2 C pz 100 0.491277 4 C pz 187 0.491308 7 C pz 245 0.491455 9 C pz 310 -0.465420 12 H pz 320 -0.465345 13 H pz 350 -0.465342 16 H pz 360 -0.465354 17 H pz 86 -0.366221 3 C dyz 231 0.366399 8 C dyz Vector 144 Occ=0.000000D+00 E= 7.904629D-01 MO Center= -3.4D-03, -4.5D-04, -3.7D-05, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.887744 1 C s 126 -9.912885 5 C s 155 9.913641 6 C s 271 -9.889378 10 C s 69 9.269067 3 C px 214 -9.265289 8 C px 39 -8.598539 2 C s 97 8.635365 4 C s 184 -8.632415 7 C s 242 8.595478 9 C s Vector 145 Occ=0.000000D+00 E= 7.962339D-01 MO Center= 5.0D-03, -1.4D-04, 2.2D-05, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 17.068160 3 C s 213 -17.070615 8 C s 16 10.457813 1 C py 132 10.441398 5 C py 161 10.454890 6 C py 277 10.442071 10 C py 39 -9.417922 2 C s 97 -9.372390 4 C s 242 9.418147 9 C s 184 9.370609 7 C s Vector 146 Occ=0.000000D+00 E= 8.184244D-01 MO Center= 3.3D-04, -1.5D-04, -3.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 13.064625 1 C py 161 13.072692 6 C py 132 12.830319 5 C py 277 12.821147 10 C py 44 11.790215 2 C px 102 -11.800146 4 C px 189 11.798202 7 C px 247 -11.788517 9 C px 43 11.297901 2 C s 74 -11.315133 3 C py Vector 147 Occ=0.000000D+00 E= 8.191376D-01 MO Center= 1.2D-04, -2.2D-04, 1.0D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.648896 1 C pz 129 -0.648891 5 C pz 158 0.648715 6 C pz 274 -0.648720 10 C pz 42 -0.548003 2 C pz 100 0.548110 4 C pz 187 -0.547972 7 C pz 245 0.547782 9 C pz 55 0.512568 2 C dxz 200 -0.512544 7 C dxz Vector 148 Occ=0.000000D+00 E= 8.202974D-01 MO Center= -1.4D-04, -1.8D-04, -1.9D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.954259 3 C s 213 3.950476 8 C s 39 -2.832863 2 C s 97 -2.832865 4 C s 184 -2.830787 7 C s 242 -2.832753 9 C s 70 -1.835527 3 C py 215 1.832236 8 C py 40 0.838772 2 C px 98 -0.840597 4 C px Vector 149 Occ=0.000000D+00 E= 8.589704D-01 MO Center= 2.2D-05, 5.8D-04, 1.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 6.373351 3 C px 218 6.373556 8 C px 14 -5.253204 1 C s 130 5.253768 5 C s 159 5.253387 6 C s 275 -5.253943 10 C s 10 3.842264 1 C s 126 -3.840194 5 C s 155 -3.842466 6 C s 271 3.841499 10 C s Vector 150 Occ=0.000000D+00 E= 8.752126D-01 MO Center= 1.6D-04, -5.5D-04, -6.2D-06, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 6.444691 3 C px 214 -6.442963 8 C px 98 4.535376 4 C px 243 -4.532039 9 C px 40 4.484265 2 C px 185 -4.480133 7 C px 10 -2.692742 1 C s 126 2.691337 5 C s 155 -2.687316 6 C s 271 2.687120 10 C s Vector 151 Occ=0.000000D+00 E= 8.956689D-01 MO Center= -4.7D-06, 1.9D-05, -2.3D-05, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 17.137571 3 C s 213 17.134695 8 C s 39 -10.160529 2 C s 97 -10.162910 4 C s 184 -10.159215 7 C s 242 -10.160075 9 C s 70 -5.316504 3 C py 215 5.315420 8 C py 40 3.664067 2 C px 185 -3.663092 7 C px Vector 152 Occ=0.000000D+00 E= 9.193845D-01 MO Center= 2.2D-04, -2.3D-05, 1.8D-05, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.746717 1 C s 130 -9.747009 5 C s 159 -9.744130 6 C s 275 9.746590 10 C s 44 -6.641837 2 C px 102 -6.653163 4 C px 189 -6.646113 7 C px 247 -6.657951 9 C px 73 -6.551816 3 C px 218 -6.555239 8 C px Vector 153 Occ=0.000000D+00 E= 9.443277D-01 MO Center= -1.4D-04, 2.5D-04, -2.5D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.844692 2 C pz 100 -0.844827 4 C pz 187 -0.844846 7 C pz 245 0.844829 9 C pz 84 -0.680262 3 C dxz 229 -0.680295 8 C dxz 310 -0.617703 12 H pz 320 0.617773 13 H pz 350 0.617834 16 H pz 360 -0.617826 17 H pz Vector 154 Occ=0.000000D+00 E= 9.475783D-01 MO Center= -2.0D-04, 7.5D-05, 1.6D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.922094 3 C pz 216 0.922084 8 C pz 75 -0.669636 3 C pz 220 -0.669435 8 C pz 115 -0.622495 4 C dyz 260 0.622543 9 C dyz 300 -0.624850 11 H pz 330 -0.624948 14 H pz 340 -0.624923 15 H pz 370 -0.624943 18 H pz Vector 155 Occ=0.000000D+00 E= 9.756153D-01 MO Center= -3.5D-05, -4.1D-05, -7.8D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.345919 1 C s 130 5.346653 5 C s 159 5.343432 6 C s 275 5.343216 10 C s 68 3.226323 3 C s 213 3.227824 8 C s 72 -2.924997 3 C s 217 -2.919519 8 C s 99 -2.877266 4 C py 244 2.877130 9 C py Vector 156 Occ=0.000000D+00 E= 1.006944D+00 MO Center= -7.4D-04, -8.8D-05, 2.3D-05, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.176590 1 C pz 129 1.177298 5 C pz 158 -1.176908 6 C pz 274 -1.176394 10 C pz 71 -1.095285 3 C pz 216 1.095725 8 C pz 113 0.876344 4 C dxz 258 0.875922 9 C dxz 55 -0.866755 2 C dxz 200 -0.866852 7 C dxz Vector 157 Occ=0.000000D+00 E= 1.011224D+00 MO Center= -1.7D-04, 3.0D-05, -9.8D-06, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 -7.298021 3 C px 214 -7.298025 8 C px 39 6.759282 2 C s 97 -6.760027 4 C s 184 -6.754660 7 C s 242 6.758283 9 C s 41 4.913495 2 C py 99 -4.922729 4 C py 186 4.910979 7 C py 244 -4.920845 9 C py Vector 158 Occ=0.000000D+00 E= 1.023034D+00 MO Center= 4.9D-05, 3.6D-04, -3.1D-05, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.182207 2 C pz 100 1.182676 4 C pz 187 1.182617 7 C pz 245 1.183267 9 C pz 142 -0.942509 5 C dxz 287 0.942640 10 C dxz 26 0.926814 1 C dxz 171 -0.926893 6 C dxz 71 -0.746690 3 C pz 216 -0.746786 8 C pz Vector 159 Occ=0.000000D+00 E= 1.031057D+00 MO Center= -4.7D-04, 8.6D-06, 1.7D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.463496 1 C s 126 -19.463970 5 C s 155 19.466678 6 C s 271 -19.460498 10 C s 39 -15.637326 2 C s 97 15.637623 4 C s 184 -15.643058 7 C s 242 15.632216 9 C s 11 -9.983471 1 C px 156 9.985130 6 C px Vector 160 Occ=0.000000D+00 E= 1.033538D+00 MO Center= 1.8D-04, 3.7D-05, 3.2D-05, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.657863 3 C s 213 7.646697 8 C s 74 -5.206835 3 C py 219 5.210578 8 C py 70 -4.011523 3 C py 215 4.016112 8 C py 45 2.972062 2 C py 103 2.978741 4 C py 190 -2.971853 7 C py 248 -2.979366 9 C py Vector 161 Occ=0.000000D+00 E= 1.040180D+00 MO Center= 4.3D-05, -1.8D-05, -1.1D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.609502 1 C pz 129 -1.609054 5 C pz 158 1.609409 6 C pz 274 -1.609165 10 C pz 42 -0.916436 2 C pz 100 0.916236 4 C pz 187 -0.916803 7 C pz 245 0.915641 9 C pz 17 -0.593274 1 C pz 133 0.593087 5 C pz Vector 162 Occ=0.000000D+00 E= 1.056157D+00 MO Center= 3.5D-04, 1.8D-06, 1.1D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 16.492479 3 C py 215 16.489942 8 C py 39 11.679549 2 C s 97 11.672589 4 C s 184 -11.670157 7 C s 242 -11.677446 9 C s 10 -9.462752 1 C s 126 -9.453356 5 C s 155 9.452879 6 C s 271 9.462542 10 C s Vector 163 Occ=0.000000D+00 E= 1.071473D+00 MO Center= 3.2D-04, -1.4D-04, 7.4D-05, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.902467 1 C dyz 144 0.904766 5 C dyz 173 0.902387 6 C dyz 289 0.904951 10 C dyz 13 0.834003 1 C pz 129 0.833270 5 C pz 158 -0.833315 6 C pz 274 -0.833706 10 C pz 75 0.810251 3 C pz 220 -0.810214 8 C pz Vector 164 Occ=0.000000D+00 E= 1.082170D+00 MO Center= 1.8D-04, -1.8D-04, 1.9D-05, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 3.251370 3 C pz 216 -3.251026 8 C pz 42 -1.936463 2 C pz 100 -1.936755 4 C pz 187 1.935741 7 C pz 245 1.936628 9 C pz 13 1.162040 1 C pz 129 1.161976 5 C pz 158 -1.161361 6 C pz 274 -1.162242 10 C pz Vector 165 Occ=0.000000D+00 E= 1.089567D+00 MO Center= 8.5D-06, -1.2D-04, -9.5D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.743407 2 C s 97 5.746975 4 C s 184 5.742265 7 C s 242 5.744481 9 C s 68 -3.833093 3 C s 213 -3.834036 8 C s 14 -3.566628 1 C s 130 -3.566062 5 C s 159 -3.565275 6 C s 275 -3.566691 10 C s Vector 166 Occ=0.000000D+00 E= 1.090079D+00 MO Center= 1.0D-04, -6.0D-05, 6.7D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.059292 3 C dxz 229 1.059405 8 C dxz 300 -0.624340 11 H pz 330 0.623532 14 H pz 340 0.624181 15 H pz 370 -0.623503 18 H pz 26 0.598489 1 C dxz 171 0.598513 6 C dxz 142 0.583420 5 C dxz 287 0.583465 10 C dxz Vector 167 Occ=0.000000D+00 E= 1.119521D+00 MO Center= -4.6D-05, 5.1D-04, -4.9D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.279491 1 C s 130 -7.280018 5 C s 159 -7.277908 6 C s 275 7.279410 10 C s 73 -7.128340 3 C px 218 -7.129990 8 C px 44 -5.006076 2 C px 102 -4.987974 4 C px 189 -5.010182 7 C px 247 -4.992314 9 C px Vector 168 Occ=0.000000D+00 E= 1.138990D+00 MO Center= -1.9D-04, -2.1D-05, -3.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.673178 2 C s 97 -12.692583 4 C s 184 -12.674319 7 C s 242 12.694724 9 C s 69 -9.583861 3 C px 214 -9.584846 8 C px 99 -5.307267 4 C py 244 -5.308214 9 C py 41 5.251746 2 C py 186 5.251883 7 C py Vector 169 Occ=0.000000D+00 E= 1.142667D+00 MO Center= -3.2D-04, 1.7D-04, -1.2D-05, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.443903 2 C s 97 14.424264 4 C s 184 -14.441416 7 C s 242 -14.420798 9 C s 70 12.170000 3 C py 215 12.167977 8 C py 10 -7.704735 1 C s 126 -7.705265 5 C s 155 7.703738 6 C s 271 7.702311 10 C s Vector 170 Occ=0.000000D+00 E= 1.151133D+00 MO Center= 5.4D-05, -7.3D-06, 9.5D-08, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.829782 2 C dyz 202 -0.829764 7 C dyz 115 -0.812374 4 C dyz 260 0.812631 9 C dyz 113 0.565217 4 C dxz 258 -0.565428 9 C dxz 310 0.561895 12 H pz 320 -0.561834 13 H pz 350 0.561794 16 H pz 360 -0.561790 17 H pz Vector 171 Occ=0.000000D+00 E= 1.168935D+00 MO Center= -7.8D-04, -3.6D-04, -2.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -16.103474 2 C s 97 16.087128 4 C s 184 -16.083812 7 C s 242 16.098757 9 C s 10 15.941713 1 C s 126 -15.933559 5 C s 155 15.938030 6 C s 271 -15.946071 10 C s 69 11.954148 3 C px 214 -11.950710 8 C px Vector 172 Occ=0.000000D+00 E= 1.177834D+00 MO Center= 7.7D-04, -4.9D-04, -2.0D-05, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 35.236634 3 C s 213 -35.241915 8 C s 70 18.098246 3 C py 215 18.097719 8 C py 39 -12.189948 2 C s 97 -12.208680 4 C s 184 12.207051 7 C s 242 12.187914 9 C s 10 10.245224 1 C s 126 10.263984 5 C s Vector 173 Occ=0.000000D+00 E= 1.180133D+00 MO Center= 7.5D-05, 1.5D-03, -8.9D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.195288 8 C s 68 4.164413 3 C s 10 -3.306758 1 C s 126 -3.312984 5 C s 155 -3.281003 6 C s 271 -3.289730 10 C s 64 -2.762668 3 C s 209 -2.768832 8 C s 39 2.744048 2 C s 97 2.751399 4 C s Vector 174 Occ=0.000000D+00 E= 1.186819D+00 MO Center= 3.9D-04, -7.2D-04, -4.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 42.897058 3 C s 213 -42.887027 8 C s 10 24.651497 1 C s 126 24.642717 5 C s 155 -24.647686 6 C s 271 -24.657084 10 C s 39 -18.234994 2 C s 97 -18.226962 4 C s 184 18.227866 7 C s 242 18.238348 9 C s Vector 175 Occ=0.000000D+00 E= 1.213867D+00 MO Center= -7.1D-05, 4.8D-05, 8.0D-04, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 1.490213 4 C dxz 258 1.489996 9 C dxz 55 1.477862 2 C dxz 200 1.477949 7 C dxz 142 0.790435 5 C dxz 287 0.790641 10 C dxz 26 0.767644 1 C dxz 171 0.767743 6 C dxz 28 0.743944 1 C dyz 173 0.744470 6 C dyz Vector 176 Occ=0.000000D+00 E= 1.216533D+00 MO Center= -3.4D-04, 1.4D-03, -8.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.035275 1 C s 126 -8.037565 5 C s 155 -8.062623 6 C s 271 8.061385 10 C s 40 -6.489496 2 C px 98 -6.501046 4 C px 185 -6.491632 7 C px 243 -6.501571 9 C px 14 -3.702178 1 C s 130 3.703262 5 C s Vector 177 Occ=0.000000D+00 E= 1.222403D+00 MO Center= -3.4D-04, -1.4D-03, 3.7D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 20.329364 1 C s 126 -20.327700 5 C s 155 20.313654 6 C s 271 -20.313580 10 C s 69 11.110362 3 C px 214 -11.113826 8 C px 39 -10.910836 2 C s 97 10.907879 4 C s 184 -10.908722 7 C s 242 10.908738 9 C s Vector 178 Occ=0.000000D+00 E= 1.229603D+00 MO Center= 1.2D-04, -2.0D-04, -1.2D-06, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.351307 1 C s 126 4.340692 5 C s 155 4.339704 6 C s 271 4.329666 10 C s 14 -4.208930 1 C s 130 -4.210131 5 C s 159 -4.207542 6 C s 275 -4.208873 10 C s 72 2.586123 3 C s 213 -2.590897 8 C s Vector 179 Occ=0.000000D+00 E= 1.239150D+00 MO Center= -3.9D-05, 5.1D-05, -2.4D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 35.390992 2 C s 97 -35.392525 4 C s 184 35.389974 7 C s 242 -35.390513 9 C s 69 -33.709243 3 C px 214 33.707198 8 C px 10 -16.731622 1 C s 126 16.730385 5 C s 155 -16.729642 6 C s 271 16.732852 10 C s Vector 180 Occ=0.000000D+00 E= 1.274740D+00 MO Center= 1.3D-04, 1.7D-03, -7.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.221143 1 C s 126 10.206968 5 C s 155 -10.187564 6 C s 271 -10.197179 10 C s 43 -7.573458 2 C s 101 -7.573294 4 C s 188 7.585213 7 C s 246 7.582897 9 C s 14 -7.145845 1 C s 130 -7.145542 5 C s Vector 181 Occ=0.000000D+00 E= 1.276375D+00 MO Center= -4.0D-04, -1.5D-03, 4.3D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.818308 3 C s 213 -7.813185 8 C s 10 7.594102 1 C s 126 7.599931 5 C s 155 7.620850 6 C s 271 7.628104 10 C s 14 -6.194232 1 C s 130 -6.193300 5 C s 159 -6.214270 6 C s 275 -6.214597 10 C s Vector 182 Occ=0.000000D+00 E= 1.303793D+00 MO Center= -1.3D-04, -1.3D-04, -1.7D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 -1.703687 5 C dyz 289 1.703322 10 C dyz 28 1.694125 1 C dyz 173 -1.694042 6 C dyz 84 -1.449033 3 C dxz 229 1.448974 8 C dxz 300 0.403959 11 H pz 330 -0.403915 14 H pz 340 0.403856 15 H pz 370 -0.403914 18 H pz Vector 183 Occ=0.000000D+00 E= 1.306639D+00 MO Center= -3.7D-05, 2.0D-04, -7.4D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.436599 2 C dyz 115 1.434757 4 C dyz 202 -1.436864 7 C dyz 260 -1.434710 9 C dyz 26 0.895275 1 C dxz 171 -0.894788 6 C dxz 142 -0.883055 5 C dxz 287 0.882549 10 C dxz 310 0.597232 12 H pz 320 0.597300 13 H pz Vector 184 Occ=0.000000D+00 E= 1.314021D+00 MO Center= 2.1D-04, 9.3D-04, 1.3D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.382207 1 C s 126 -16.385655 5 C s 155 16.401555 6 C s 271 -16.395661 10 C s 39 -11.350645 2 C s 97 11.348094 4 C s 184 -11.377780 7 C s 242 11.380466 9 C s 127 -8.219739 5 C px 272 8.226822 10 C px Vector 185 Occ=0.000000D+00 E= 1.318720D+00 MO Center= -4.2D-05, -6.3D-04, 6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.570054 2 C s 97 -15.570138 4 C s 184 -15.540503 7 C s 242 15.542499 9 C s 10 -7.354292 1 C s 126 7.352347 5 C s 155 7.314823 6 C s 271 -7.321694 10 C s 69 -6.357712 3 C px 214 -6.337953 8 C px Vector 186 Occ=0.000000D+00 E= 1.323058D+00 MO Center= 1.9D-04, 1.6D-04, 6.0D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.602957 2 C dxz 113 -1.609740 4 C dxz 200 -1.601062 7 C dxz 258 1.608344 9 C dxz 86 -1.345328 3 C dyz 231 1.347925 8 C dyz 71 0.741202 3 C pz 216 0.739856 8 C pz 28 0.666084 1 C dyz 173 -0.663296 6 C dyz Vector 187 Occ=0.000000D+00 E= 1.327986D+00 MO Center= -6.7D-05, -2.9D-04, 1.5D-05, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.002100 3 C pz 220 -2.002712 8 C pz 142 1.490328 5 C dxz 287 1.491082 10 C dxz 26 -1.459854 1 C dxz 171 -1.460917 6 C dxz 28 -1.003403 1 C dyz 173 -1.004866 6 C dyz 144 -0.957103 5 C dyz 289 -0.958945 10 C dyz Vector 188 Occ=0.000000D+00 E= 1.345498D+00 MO Center= -9.8D-04, -1.7D-04, -7.1D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 17.004263 3 C s 213 -16.982071 8 C s 70 7.480074 3 C py 215 7.487841 8 C py 16 -7.393275 1 C py 161 -7.396096 6 C py 132 -7.307311 5 C py 277 -7.301954 10 C py 43 -6.667929 2 C s 101 -6.671515 4 C s Vector 189 Occ=0.000000D+00 E= 1.351105D+00 MO Center= -5.8D-03, -5.3D-04, -3.1D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.957485 3 C s 213 5.970027 8 C s 74 -3.855850 3 C py 219 3.852041 8 C py 14 -2.766000 1 C s 275 -2.763059 10 C s 126 -2.735961 5 C s 130 -2.737821 5 C s 155 -2.739107 6 C s 159 -2.735503 6 C s Vector 190 Occ=0.000000D+00 E= 1.356563D+00 MO Center= -1.0D-03, 7.6D-04, -7.9D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.103665 3 C s 213 15.104516 8 C s 70 -6.732679 3 C py 215 6.734749 8 C py 40 6.270229 2 C px 98 -6.280282 4 C px 185 -6.269718 7 C px 243 6.289565 9 C px 39 -4.810393 2 C s 97 -4.812861 4 C s Vector 191 Occ=0.000000D+00 E= 1.359041D+00 MO Center= 5.8D-03, 1.3D-04, 4.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.134309 1 C s 130 -9.149675 5 C s 159 -9.145696 6 C s 275 9.137816 10 C s 73 -8.778073 3 C px 218 -8.777985 8 C px 44 -6.988216 2 C px 189 -7.000847 7 C px 102 -6.920346 4 C px 247 -6.923733 9 C px Vector 192 Occ=0.000000D+00 E= 1.369414D+00 MO Center= -8.2D-04, 6.4D-04, -4.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 9.756054 3 C px 214 -9.758493 8 C px 12 8.638487 1 C py 157 -8.640179 6 C py 128 -8.592065 5 C py 273 8.591107 10 C py 40 5.760130 2 C px 185 -5.756893 7 C px 98 5.677726 4 C px 243 -5.685882 9 C px Vector 193 Occ=0.000000D+00 E= 1.371469D+00 MO Center= 1.3D-03, -5.3D-05, 2.6D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 19.109285 3 C s 213 -19.116682 8 C s 10 -8.492633 1 C s 126 -8.475556 5 C s 155 8.478934 6 C s 271 8.491290 10 C s 14 7.721220 1 C s 130 7.715742 5 C s 159 -7.719584 6 C s 275 -7.719277 10 C s Vector 194 Occ=0.000000D+00 E= 1.387735D+00 MO Center= 1.3D-03, -8.1D-04, 2.0D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.217258 1 C s 130 -2.217865 5 C s 159 -2.213823 6 C s 275 2.216784 10 C s 102 -1.976594 4 C px 247 -1.973276 9 C px 44 -1.951231 2 C px 189 -1.946854 7 C px 43 1.712598 2 C s 101 -1.714599 4 C s Vector 195 Occ=0.000000D+00 E= 1.402569D+00 MO Center= 2.8D-04, 1.9D-04, -2.1D-05, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 17.947448 3 C s 213 17.948033 8 C s 39 -13.447673 2 C s 97 -13.444930 4 C s 184 -13.446475 7 C s 242 -13.448335 9 C s 14 -6.248459 1 C s 130 -6.250100 5 C s 159 -6.247868 6 C s 275 -6.246685 10 C s Vector 196 Occ=0.000000D+00 E= 1.425969D+00 MO Center= -3.4D-03, -9.8D-05, -2.7D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.169215 1 C s 126 12.203376 5 C s 155 -12.201004 6 C s 271 -12.164857 10 C s 70 11.222544 3 C py 215 11.220554 8 C py 72 9.221345 3 C s 74 -9.199622 3 C py 217 -9.217699 8 C s 219 -9.198048 8 C py Vector 197 Occ=0.000000D+00 E= 1.430551D+00 MO Center= 3.5D-03, -1.0D-04, 2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.852299 1 C s 126 -9.807116 5 C s 155 9.808871 6 C s 271 -9.854886 10 C s 12 5.902092 1 C py 157 -5.911430 6 C py 128 -5.845311 5 C py 273 5.835630 10 C py 6 -3.905804 1 C s 122 3.895562 5 C s Vector 198 Occ=0.000000D+00 E= 1.444564D+00 MO Center= -1.6D-04, -1.6D-04, -4.8D-07, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.963338 1 C s 126 -5.964636 5 C s 155 -5.964206 6 C s 271 5.961489 10 C s 44 -5.343008 2 C px 189 -5.344428 7 C px 102 -5.271544 4 C px 247 -5.274258 9 C px 14 4.024853 1 C s 130 -4.019934 5 C s Vector 199 Occ=0.000000D+00 E= 1.453348D+00 MO Center= 2.6D-04, 1.1D-04, 2.3D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.408062 2 C s 97 -9.404325 4 C s 184 9.409696 7 C s 242 -9.403787 9 C s 10 -8.069337 1 C s 126 8.066812 5 C s 155 -8.068958 6 C s 271 8.065484 10 C s 69 7.615430 3 C px 214 -7.614881 8 C px Vector 200 Occ=0.000000D+00 E= 1.464170D+00 MO Center= 1.5D-04, 1.6D-04, -2.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -1.867234 4 C dyz 260 -1.867544 9 C dyz 57 1.851234 2 C dyz 202 1.851130 7 C dyz 84 -1.763231 3 C dxz 229 -1.763401 8 C dxz 26 0.737344 1 C dxz 171 0.737634 6 C dxz 142 0.726251 5 C dxz 287 0.726801 10 C dxz Vector 201 Occ=0.000000D+00 E= 1.471250D+00 MO Center= 3.8D-04, -3.9D-05, -9.1D-07, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.539681 3 C s 213 8.546468 8 C s 10 7.058555 1 C s 126 7.060225 5 C s 155 7.059479 6 C s 271 7.063969 10 C s 39 -5.361988 2 C s 97 -5.365467 4 C s 184 -5.365842 7 C s 242 -5.370177 9 C s Vector 202 Occ=0.000000D+00 E= 1.498619D+00 MO Center= -1.9D-04, -8.0D-05, -6.0D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 30.545795 3 C py 215 30.541857 8 C py 68 13.351641 3 C s 213 -13.362637 8 C s 40 -11.994973 2 C px 98 12.026531 4 C px 185 -11.993392 7 C px 243 12.021599 9 C px 74 -10.629422 3 C py 219 -10.631928 8 C py Vector 203 Occ=0.000000D+00 E= 1.500473D+00 MO Center= -1.4D-03, -1.7D-04, 1.7D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.946625 3 C pz 220 -1.946568 8 C pz 144 -1.668893 5 C dyz 289 -1.669976 10 C dyz 28 -1.626142 1 C dyz 173 -1.624529 6 C dyz 26 1.439433 1 C dxz 171 1.442515 6 C dxz 142 -1.391333 5 C dxz 287 -1.388187 10 C dxz Vector 204 Occ=0.000000D+00 E= 1.506418D+00 MO Center= 1.6D-03, -1.5D-04, 6.8D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 2.157853 5 C dxz 287 -2.159908 10 C dxz 26 2.137311 1 C dxz 171 -2.134438 6 C dxz 113 1.460678 4 C dxz 258 -1.459964 9 C dxz 55 1.436437 2 C dxz 200 -1.436711 7 C dxz 17 0.790803 1 C pz 57 0.793880 2 C dyz Vector 205 Occ=0.000000D+00 E= 1.512134D+00 MO Center= -2.6D-04, 2.4D-03, -2.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.173229 2 C s 97 -6.182308 4 C s 184 -6.192200 7 C s 242 6.197163 9 C s 14 -4.398239 1 C s 130 4.396222 5 C s 159 4.397110 6 C s 275 -4.402557 10 C s 44 3.884783 2 C px 189 3.886476 7 C px Vector 206 Occ=0.000000D+00 E= 1.524541D+00 MO Center= -7.3D-02, -3.7D-03, -4.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.398232 1 C s 271 -11.394936 10 C s 126 -10.678866 5 C s 155 10.671277 6 C s 39 -9.502458 2 C s 242 9.493376 9 C s 97 8.241519 4 C s 184 -8.222284 7 C s 98 -2.599287 4 C px 185 2.572766 7 C px Vector 207 Occ=0.000000D+00 E= 1.524860D+00 MO Center= 7.3D-02, 1.1D-03, 4.8D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 41.299189 3 C s 213 -41.292222 8 C s 97 -21.697409 4 C s 184 21.694171 7 C s 39 -21.176002 2 C s 242 21.169415 9 C s 130 13.218577 5 C s 159 -13.218814 6 C s 14 13.121662 1 C s 275 -13.120433 10 C s Vector 208 Occ=0.000000D+00 E= 1.553816D+00 MO Center= 2.1D-04, 1.9D-03, -2.5D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.092243 2 C s 97 10.086723 4 C s 184 10.122291 7 C s 242 10.119281 9 C s 74 8.757548 3 C py 219 -8.770153 8 C py 14 8.041102 1 C s 130 8.043207 5 C s 159 8.063034 6 C s 275 8.062745 10 C s Vector 209 Occ=0.000000D+00 E= 1.569441D+00 MO Center= 9.4D-04, -2.3D-03, 1.3D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.943991 1 C s 126 18.936855 5 C s 155 -18.927326 6 C s 271 -18.933770 10 C s 39 -18.251263 2 C s 97 -18.245921 4 C s 184 18.225954 7 C s 242 18.230496 9 C s 68 18.106089 3 C s 213 -18.089514 8 C s Vector 210 Occ=0.000000D+00 E= 1.680927D+00 MO Center= -4.4D-04, 6.8D-04, 6.1D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.877022 1 C s 126 -4.878723 5 C s 155 4.876765 6 C s 271 -4.875525 10 C s 69 4.051172 3 C px 214 -4.048526 8 C px 45 -3.607274 2 C py 190 3.611807 7 C py 103 3.568331 4 C py 248 -3.571984 9 C py Vector 211 Occ=0.000000D+00 E= 1.687743D+00 MO Center= -2.9D-03, -6.8D-05, -1.5D-05, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.704027 2 C s 97 -4.697114 4 C s 184 -4.697128 7 C s 242 4.703784 9 C s 132 -3.660713 5 C py 277 -3.660548 10 C py 16 3.572279 1 C py 161 3.574740 6 C py 44 3.547571 2 C px 189 3.551357 7 C px Vector 212 Occ=0.000000D+00 E= 1.701226D+00 MO Center= -1.5D-06, -1.5D-04, 1.5D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.262959 3 C dxz 229 -3.262446 8 C dxz 115 1.810437 4 C dyz 260 -1.810292 9 C dyz 57 -1.768485 2 C dyz 202 1.767702 7 C dyz 144 -1.679149 5 C dyz 289 1.678904 10 C dyz 28 1.658034 1 C dyz 173 -1.657955 6 C dyz Vector 213 Occ=0.000000D+00 E= 1.711637D+00 MO Center= 2.9D-03, 5.3D-05, 2.3D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.397358 2 C s 97 3.406080 4 C s 184 3.405023 7 C s 242 3.398487 9 C s 68 -3.135226 3 C s 213 -3.135395 8 C s 292 -2.187045 11 H s 322 -2.182622 14 H s 332 -2.182784 15 H s 362 -2.186332 18 H s Vector 214 Occ=0.000000D+00 E= 1.747009D+00 MO Center= 1.9D-04, -2.6D-05, 1.6D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.181222 3 C s 213 -9.178884 8 C s 10 4.251805 1 C s 126 4.247404 5 C s 155 -4.247665 6 C s 271 -4.250406 10 C s 39 -4.157721 2 C s 97 -4.152932 4 C s 184 4.153055 7 C s 242 4.154833 9 C s Vector 215 Occ=0.000000D+00 E= 1.752580D+00 MO Center= 1.5D-04, 2.4D-05, -1.3D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 3.849211 3 C dyz 231 3.848950 8 C dyz 113 2.169235 4 C dxz 258 2.169434 9 C dxz 55 -2.144926 2 C dxz 200 -2.144036 7 C dxz 28 -1.397073 1 C dyz 173 -1.396414 6 C dyz 144 -1.358564 5 C dyz 289 -1.359262 10 C dyz Vector 216 Occ=0.000000D+00 E= 1.762953D+00 MO Center= 4.4D-07, 5.9D-04, -8.2D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.470614 2 C s 97 -3.470411 4 C s 184 -3.476810 7 C s 242 3.478771 9 C s 14 3.140406 1 C s 130 -3.140794 5 C s 159 -3.139090 6 C s 275 3.140913 10 C s 69 -2.906550 3 C px 214 -2.915316 8 C px Vector 217 Occ=0.000000D+00 E= 1.829365D+00 MO Center= -4.9D-05, -1.1D-03, -1.5D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 6.846984 3 C px 214 -6.842415 8 C px 39 -4.165682 2 C s 97 4.166960 4 C s 184 -4.161165 7 C s 242 4.159928 9 C s 40 3.145815 2 C px 185 -3.145442 7 C px 98 3.106717 4 C px 243 -3.104473 9 C px Vector 218 Occ=0.000000D+00 E= 1.924206D+00 MO Center= -3.5D-03, 8.5D-04, -5.5D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 10.926386 3 C py 215 10.925573 8 C py 40 -4.983328 2 C px 98 4.989093 4 C px 185 -4.981029 7 C px 243 4.991467 9 C px 12 -3.876831 1 C py 157 -3.878135 6 C py 128 -3.817798 5 C py 273 -3.818182 10 C py Vector 219 Occ=0.000000D+00 E= 1.944014D+00 MO Center= 3.2D-03, 1.7D-04, 2.4D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 -5.919642 3 C px 214 5.920309 8 C px 39 5.684015 2 C s 97 -5.685697 4 C s 184 5.684980 7 C s 242 -5.686026 9 C s 83 4.281183 3 C dxy 228 4.281757 8 C dxy 127 2.225455 5 C px 272 -2.231224 10 C px Vector 220 Occ=0.000000D+00 E= 1.977238D+00 MO Center= -5.0D-03, -8.2D-04, -2.5D-05, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.067154 2 C s 97 3.080355 4 C s 184 3.078327 7 C s 242 3.071658 9 C s 53 2.277935 2 C dxx 198 2.282037 7 C dxx 10 -2.251133 1 C s 126 -2.261507 5 C s 111 2.248325 4 C dxx 155 -2.258986 6 C s Vector 221 Occ=0.000000D+00 E= 1.998720D+00 MO Center= 4.9D-03, 7.5D-04, 3.5D-05, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.308056 9 C s 39 4.285746 2 C s 97 -4.281365 4 C s 184 -4.295014 7 C s 214 -2.766060 8 C px 69 -2.748146 3 C px 271 -2.614479 10 C s 10 -2.589845 1 C s 126 2.589854 5 C s 155 2.602053 6 C s Vector 222 Occ=0.000000D+00 E= 2.022312D+00 MO Center= -4.4D-03, 3.6D-04, -1.7D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.055638 1 C s 126 8.087258 5 C s 155 -8.088408 6 C s 271 -8.053501 10 C s 141 -5.549357 5 C dxy 286 5.534743 10 C dxy 25 5.426448 1 C dxy 170 -5.438857 6 C dxy 97 -5.064896 4 C s 184 5.065149 7 C s Vector 223 Occ=0.000000D+00 E= 2.036881D+00 MO Center= 4.8D-03, -1.1D-03, 4.2D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -13.868867 2 C s 97 13.854733 4 C s 184 -13.848088 7 C s 242 13.861023 9 C s 69 13.342793 3 C px 214 -13.338270 8 C px 10 12.850316 1 C s 126 -12.826980 5 C s 155 12.823198 6 C s 271 -12.844988 10 C s Vector 224 Occ=0.000000D+00 E= 2.100379D+00 MO Center= 1.3D-04, -3.7D-04, 9.9D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.785792 3 C s 213 3.791863 8 C s 14 -3.346623 1 C s 130 -3.346161 5 C s 159 -3.343578 6 C s 275 -3.344221 10 C s 54 -2.820635 2 C dxy 199 -2.818201 7 C dxy 112 2.727506 4 C dxy 257 2.726280 9 C dxy Vector 225 Occ=0.000000D+00 E= 2.170507D+00 MO Center= -4.6D-04, -1.5D-04, -4.2D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.443044 1 C s 122 6.443643 5 C s 151 -6.442847 6 C s 267 -6.442267 10 C s 24 5.600605 1 C dxx 169 -5.602466 6 C dxx 292 -5.533201 11 H s 322 -5.535142 14 H s 332 5.535025 15 H s 362 5.533097 18 H s Vector 226 Occ=0.000000D+00 E= 2.201989D+00 MO Center= 1.6D-04, 2.4D-04, -5.6D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 6.782310 3 C dxx 227 -6.783935 8 C dxx 85 6.443153 3 C dyy 230 -6.442353 8 C dyy 64 6.284468 3 C s 209 -6.285118 8 C s 35 -5.402986 2 C s 93 -5.401995 4 C s 180 5.402494 7 C s 238 5.403672 9 C s Vector 227 Occ=0.000000D+00 E= 2.253195D+00 MO Center= -3.6D-04, 1.7D-04, 1.3D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 4.562911 2 C dyy 114 -4.550152 4 C dyy 201 -4.566132 7 C dyy 259 4.549054 9 C dyy 302 -4.534530 12 H s 312 4.536551 13 H s 342 4.537138 16 H s 352 -4.535319 17 H s 292 2.723642 11 H s 322 -2.724390 14 H s Vector 228 Occ=0.000000D+00 E= 2.340146D+00 MO Center= 4.9D-04, -5.0D-05, 5.4D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 8.694537 11 H s 322 -8.689283 14 H s 332 8.689673 15 H s 362 -8.691671 18 H s 24 -7.597335 1 C dxx 169 -7.593591 6 C dxx 140 7.368485 5 C dxx 285 7.370966 10 C dxx 141 7.325832 5 C dxy 286 7.326967 10 C dxy Vector 229 Occ=0.000000D+00 E= 2.350763D+00 MO Center= 3.8D-04, 1.1D-04, 5.4D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 7.475724 4 C dyy 259 7.477188 9 C dyy 56 7.432560 2 C dyy 201 7.429338 7 C dyy 302 -6.634519 12 H s 312 -6.634533 13 H s 342 -6.631348 16 H s 352 -6.636124 17 H s 39 -5.755840 2 C s 97 -5.754216 4 C s Vector 230 Occ=0.000000D+00 E= 2.437422D+00 MO Center= 8.8D-04, 1.2D-04, 1.4D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 13.196359 3 C dxy 228 13.194611 8 C dxy 141 -6.265429 5 C dxy 286 -6.278991 10 C dxy 302 6.175369 12 H s 312 -6.163817 13 H s 342 6.162426 16 H s 352 -6.173134 17 H s 25 -6.043341 1 C dxy 170 -6.028217 6 C dxy Vector 231 Occ=0.000000D+00 E= 2.449369D+00 MO Center= -7.9D-04, -2.0D-04, -1.5D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.466484 1 C s 126 12.468167 5 C s 155 -12.466149 6 C s 271 -12.464147 10 C s 68 11.645669 3 C s 213 -11.642598 8 C s 39 -11.555258 2 C s 97 -11.552886 4 C s 184 11.548369 7 C s 242 11.550551 9 C s Vector 232 Occ=0.000000D+00 E= 2.623471D+00 MO Center= -8.7D-04, 8.2D-05, -9.8D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.633522 3 C pz 212 0.633586 8 C pz 63 -0.569302 3 C pz 208 -0.569344 8 C pz 38 0.393861 2 C pz 96 0.394176 4 C pz 183 0.394240 7 C pz 241 0.393970 9 C pz 9 0.385287 1 C pz 125 0.385658 5 C pz Vector 233 Occ=0.000000D+00 E= 2.650233D+00 MO Center= 7.7D-04, 1.1D-04, 4.1D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.548492 1 C pz 125 -0.548356 5 C pz 154 -0.548395 6 C pz 270 0.548606 10 C pz 38 0.488813 2 C pz 96 -0.488593 4 C pz 183 -0.488627 7 C pz 241 0.488931 9 C pz 5 -0.480537 1 C pz 121 0.480390 5 C pz Vector 234 Occ=0.000000D+00 E= 2.765701D+00 MO Center= -1.4D-04, 3.1D-03, -8.8D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.038508 3 C pz 220 -1.038276 8 C pz 38 0.699757 2 C pz 96 0.699928 4 C pz 183 -0.701683 7 C pz 241 -0.701579 9 C pz 67 0.620958 3 C pz 212 -0.621519 8 C pz 34 -0.540472 2 C pz 92 -0.540601 4 C pz Vector 235 Occ=0.000000D+00 E= 2.770343D+00 MO Center= -3.7D-04, -3.2D-03, 1.4D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.685731 1 C pz 125 0.685925 5 C pz 154 0.685441 6 C pz 270 0.685425 10 C pz 38 -0.514983 2 C pz 96 -0.515142 4 C pz 183 -0.512738 7 C pz 5 -0.510162 1 C pz 121 -0.510305 5 C pz 150 -0.509971 6 C pz Vector 236 Occ=0.000000D+00 E= 2.796518D+00 MO Center= -4.0D-03, -1.7D-04, -2.6D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.683864 1 C pz 125 -0.685380 5 C pz 154 0.685281 6 C pz 270 -0.683636 10 C pz 38 0.537823 2 C pz 96 -0.538422 4 C pz 183 0.538348 7 C pz 241 -0.537922 9 C pz 5 -0.513443 1 C pz 121 0.514560 5 C pz Vector 237 Occ=0.000000D+00 E= 2.805184D+00 MO Center= 4.0D-03, 2.4D-04, 2.9D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.731679 1 C pz 125 0.730252 5 C pz 154 -0.730257 6 C pz 270 -0.731760 10 C pz 5 -0.536630 1 C pz 121 -0.535567 5 C pz 150 0.535578 6 C pz 266 0.536686 10 C pz 67 -0.521164 3 C pz 212 0.521418 8 C pz Vector 238 Occ=0.000000D+00 E= 2.806408D+00 MO Center= -3.0D-04, 7.2D-05, -6.0D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.443171 1 C s 130 -3.443431 5 C s 159 -3.443252 6 C s 275 3.442953 10 C s 73 -2.453823 3 C px 218 -2.454685 8 C px 39 2.312907 2 C s 43 2.311047 2 C s 97 -2.312427 4 C s 101 -2.310856 4 C s Vector 239 Occ=0.000000D+00 E= 2.833232D+00 MO Center= 3.5D-05, -5.1D-06, 4.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.453306 3 C s 213 3.450718 8 C s 14 2.844516 1 C s 130 2.844491 5 C s 159 2.842935 6 C s 275 2.842999 10 C s 292 2.501039 11 H s 322 2.501337 14 H s 332 2.499939 15 H s 362 2.500738 18 H s Vector 240 Occ=0.000000D+00 E= 2.844704D+00 MO Center= 5.9D-04, 3.0D-05, 3.9D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.639733 2 C pz 96 0.639522 4 C pz 183 0.639490 7 C pz 241 -0.639691 9 C pz 9 0.607849 1 C pz 125 -0.607587 5 C pz 154 -0.607801 6 C pz 270 0.607912 10 C pz 34 0.448311 2 C pz 92 -0.448164 4 C pz Vector 241 Occ=0.000000D+00 E= 2.879065D+00 MO Center= 1.5D-04, -2.8D-04, -1.2D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.941181 3 C pz 212 0.941097 8 C pz 63 -0.646199 3 C pz 208 -0.646158 8 C pz 38 -0.495356 2 C pz 96 -0.495336 4 C pz 183 -0.495225 7 C pz 241 -0.495148 9 C pz 55 0.469573 2 C dxz 200 -0.469270 7 C dxz Vector 242 Occ=0.000000D+00 E= 2.977776D+00 MO Center= -2.9D-03, 1.0D-04, -1.7D-05, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.382417 3 C s 213 -7.383170 8 C s 70 7.277541 3 C py 215 7.276663 8 C py 302 -2.838040 12 H s 312 -2.839714 13 H s 342 2.838882 16 H s 352 2.837241 17 H s 98 2.223982 4 C px 243 2.224416 9 C px Vector 243 Occ=0.000000D+00 E= 2.992046D+00 MO Center= 2.5D-04, -1.5D-04, 3.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 -0.556498 5 C dxz 281 0.556503 10 C dxz 20 0.548156 1 C dxz 165 -0.547949 6 C dxz 107 0.519091 4 C dxz 252 -0.519075 9 C dxz 49 -0.508848 2 C dxz 80 -0.508653 3 C dyz 194 0.508651 7 C dxz 225 0.508619 8 C dyz Vector 244 Occ=0.000000D+00 E= 2.997610D+00 MO Center= -5.5D-04, -1.6D-04, -8.6D-07, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.103462 2 C s 97 -3.104569 4 C s 184 -3.102089 7 C s 242 3.101851 9 C s 99 -2.647827 4 C py 244 -2.645510 9 C py 41 2.624448 2 C py 186 2.623415 7 C py 292 -2.288489 11 H s 322 2.288180 14 H s Vector 245 Occ=0.000000D+00 E= 3.002147D+00 MO Center= 2.9D-03, 1.1D-03, 1.6D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 -3.595040 11 H s 322 3.591459 14 H s 332 -3.590640 15 H s 362 3.593069 18 H s 69 3.383288 3 C px 214 -3.385566 8 C px 10 -2.427624 1 C s 126 2.425588 5 C s 155 -2.423715 6 C s 271 2.424997 10 C s Vector 246 Occ=0.000000D+00 E= 3.008723D+00 MO Center= 1.5D-04, -1.9D-04, 7.5D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.564776 3 C dxz 223 0.564664 8 C dxz 109 -0.511980 4 C dyz 254 -0.511839 9 C dyz 51 0.504806 2 C dyz 196 0.504679 7 C dyz 138 -0.461683 5 C dyz 283 -0.461752 10 C dyz 22 0.451825 1 C dyz 167 0.451685 6 C dyz Vector 247 Occ=0.000000D+00 E= 3.019091D+00 MO Center= -9.2D-04, -3.3D-04, -1.6D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.134972 3 C dxx 227 1.134720 8 C dxx 56 -0.954270 2 C dyy 201 -0.953771 7 C dyy 114 -0.946447 4 C dyy 259 -0.946530 9 C dyy 302 0.794531 12 H s 312 0.794613 13 H s 342 0.794484 16 H s 352 0.795294 17 H s Vector 248 Occ=0.000000D+00 E= 3.057364D+00 MO Center= 7.8D-04, -1.0D-03, 1.1D-05, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.682914 2 C s 97 -2.686414 4 C s 184 -2.684731 7 C s 242 2.681023 9 C s 41 2.034623 2 C py 99 -2.026355 4 C py 186 2.034992 7 C py 69 -2.012160 3 C px 244 -2.021139 9 C py 214 -2.007832 8 C px Vector 249 Occ=0.000000D+00 E= 3.086620D+00 MO Center= 8.6D-04, 5.4D-05, 1.1D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.360491 2 C s 97 4.357122 4 C s 184 4.356957 7 C s 242 4.360478 9 C s 302 3.374776 12 H s 312 3.372471 13 H s 342 3.372831 16 H s 352 3.374819 17 H s 41 3.282088 2 C py 186 -3.278985 7 C py Vector 250 Occ=0.000000D+00 E= 3.127084D+00 MO Center= -2.0D-03, -1.3D-06, -1.1D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.138444 3 C pz 212 -1.138470 8 C pz 75 0.931342 3 C pz 220 -0.931338 8 C pz 71 -0.793558 3 C pz 216 0.793613 8 C pz 63 -0.722527 3 C pz 208 0.722554 8 C pz 9 0.580404 1 C pz 125 0.581459 5 C pz Vector 251 Occ=0.000000D+00 E= 3.151235D+00 MO Center= 2.0D-03, 2.6D-04, 1.6D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.787062 2 C pz 96 -0.786407 4 C pz 183 0.786543 7 C pz 241 -0.787167 9 C pz 84 -0.767610 3 C dxz 229 0.767682 8 C dxz 57 0.662844 2 C dyz 115 -0.664169 4 C dyz 202 -0.662042 7 C dyz 260 0.665218 9 C dyz Vector 252 Occ=0.000000D+00 E= 3.156329D+00 MO Center= 2.4D-04, 2.1D-05, 1.0D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.588276 1 C s 126 1.588013 5 C s 155 1.584908 6 C s 271 1.585347 10 C s 74 1.494442 3 C py 219 -1.495208 8 C py 14 1.226336 1 C s 130 1.226335 5 C s 159 1.226860 6 C s 275 1.226777 10 C s Vector 253 Occ=0.000000D+00 E= 3.199932D+00 MO Center= -3.0D-04, 7.6D-05, -5.6D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.302424 1 C s 130 -1.302910 5 C s 159 -1.302918 6 C s 275 1.302360 10 C s 39 0.929975 2 C s 97 -0.930559 4 C s 184 -0.929314 7 C s 242 0.929553 9 C s 43 0.851139 2 C s 101 -0.851020 4 C s Vector 254 Occ=0.000000D+00 E= 3.202979D+00 MO Center= 1.2D-04, -5.4D-04, 1.0D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.592473 5 C dxz 281 0.591581 10 C dxz 20 0.578266 1 C dxz 165 0.578626 6 C dxz 107 -0.544534 4 C dxz 252 -0.544769 9 C dxz 49 -0.540313 2 C dxz 194 -0.539895 7 C dxz 22 0.445290 1 C dyz 167 0.444352 6 C dyz Vector 255 Occ=0.000000D+00 E= 3.214682D+00 MO Center= -4.5D-04, -4.8D-05, 2.7D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 0.683459 5 C dyz 283 -0.682836 10 C dyz 22 0.672671 1 C dyz 167 -0.673307 6 C dyz 67 -0.562429 3 C pz 212 -0.562197 8 C pz 144 -0.533176 5 C dyz 289 0.532906 10 C dyz 28 -0.527998 1 C dyz 173 0.528036 6 C dyz Vector 256 Occ=0.000000D+00 E= 3.226639D+00 MO Center= -3.7D-04, 4.4D-04, -5.9D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.397190 3 C s 213 3.398055 8 C s 302 -1.479540 12 H s 312 -1.479870 13 H s 342 -1.479922 16 H s 352 -1.479595 17 H s 99 -1.175915 4 C py 244 1.175708 9 C py 41 -1.163159 2 C py 186 1.162564 7 C py Vector 257 Occ=0.000000D+00 E= 3.271857D+00 MO Center= 5.0D-03, 2.5D-04, 2.4D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.747887 2 C dyz 109 -0.742556 4 C dyz 196 -0.746053 7 C dyz 254 0.744431 9 C dyz 142 0.552082 5 C dxz 287 -0.554657 10 C dxz 26 0.548471 1 C dxz 171 -0.546192 6 C dxz 20 -0.458358 1 C dxz 136 -0.456581 5 C dxz Vector 258 Occ=0.000000D+00 E= 3.276545D+00 MO Center= -4.7D-03, 9.0D-05, -3.0D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 -0.647308 5 C dxz 287 -0.645610 10 C dxz 26 0.641290 1 C dxz 171 0.643003 6 C dxz 196 0.529949 7 C dyz 51 0.527117 2 C dyz 109 0.514503 4 C dyz 254 0.511826 9 C dyz 107 -0.499300 4 C dxz 136 0.499275 5 C dxz Vector 259 Occ=0.000000D+00 E= 3.311870D+00 MO Center= 4.3D-04, -3.6D-04, -2.2D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.187962 2 C s 97 6.188195 4 C s 184 -6.186691 7 C s 242 -6.191285 9 C s 70 5.590896 3 C py 215 5.590292 8 C py 68 4.613193 3 C s 213 -4.611932 8 C s 11 2.432294 1 C px 127 -2.425937 5 C px Vector 260 Occ=0.000000D+00 E= 3.319017D+00 MO Center= -9.3D-06, 3.2D-04, 2.0D-06, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.225603 1 C s 126 -3.227663 5 C s 155 -3.228634 6 C s 271 3.229366 10 C s 40 -1.703095 2 C px 185 -1.703990 7 C px 98 -1.683219 4 C px 243 -1.682194 9 C px 39 1.599256 2 C s 184 -1.600419 7 C s Vector 261 Occ=0.000000D+00 E= 3.334855D+00 MO Center= -7.4D-04, 8.1D-04, -1.1D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.227800 1 C s 126 -4.226402 5 C s 155 4.227606 6 C s 271 -4.228938 10 C s 83 -3.767434 3 C dxy 228 -3.767434 8 C dxy 128 -2.374255 5 C py 273 2.374620 10 C py 12 2.318234 1 C py 157 -2.318175 6 C py Vector 262 Occ=0.000000D+00 E= 3.339342D+00 MO Center= -6.1D-05, -4.9D-04, 7.4D-08, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.726635 3 C dxz 223 0.726327 8 C dxz 138 0.664846 5 C dyz 283 0.665326 10 C dyz 22 -0.656043 1 C dyz 167 -0.656614 6 C dyz 144 -0.585243 5 C dyz 289 -0.585359 10 C dyz 28 0.577166 1 C dyz 173 0.577244 6 C dyz Vector 263 Occ=0.000000D+00 E= 3.354657D+00 MO Center= -2.7D-04, 8.0D-04, -6.6D-06, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.772620 2 C dxz 194 -0.773221 7 C dxz 107 0.765170 4 C dxz 252 -0.765508 9 C dxz 84 0.464232 3 C dxz 229 -0.464470 8 C dxz 55 -0.436041 2 C dxz 200 0.436711 7 C dxz 113 -0.433384 4 C dxz 258 0.433933 9 C dxz Vector 264 Occ=0.000000D+00 E= 3.367788D+00 MO Center= -8.0D-04, 5.0D-05, -2.4D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.831782 3 C s 213 3.819686 8 C s 14 2.560248 1 C s 130 2.561333 5 C s 159 2.564568 6 C s 275 2.563359 10 C s 39 -2.419491 2 C s 97 -2.419788 4 C s 184 -2.409311 7 C s 242 -2.410233 9 C s Vector 265 Occ=0.000000D+00 E= 3.389810D+00 MO Center= -2.9D-03, 1.5D-03, -2.3D-05, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.651558 8 C s 68 6.599068 3 C s 70 4.804772 3 C py 215 4.795856 8 C py 72 3.988980 3 C s 217 -3.979539 8 C s 14 -3.832026 1 C s 130 -3.831635 5 C s 159 3.819020 6 C s 275 3.820029 10 C s Vector 266 Occ=0.000000D+00 E= 3.394940D+00 MO Center= -8.9D-05, -1.4D-03, 1.1D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.093698 3 C s 213 7.044451 8 C s 155 -2.963149 6 C s 271 -2.961997 10 C s 10 -2.936977 1 C s 126 -2.933833 5 C s 40 1.794623 2 C px 185 -1.798788 7 C px 98 -1.771536 4 C px 243 1.778019 9 C px Vector 267 Occ=0.000000D+00 E= 3.412502D+00 MO Center= -3.6D-05, 2.4D-04, -4.5D-06, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.507277 1 C s 271 -4.504700 10 C s 126 -4.476923 5 C s 155 4.471514 6 C s 302 -2.262662 12 H s 352 2.266304 17 H s 312 2.251989 13 H s 342 -2.256157 16 H s 273 1.966654 10 C py 128 -1.955731 5 C py Vector 268 Occ=0.000000D+00 E= 3.413794D+00 MO Center= 8.0D-04, -7.3D-04, 1.1D-05, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 1.541214 11 H s 322 -1.541730 14 H s 332 -1.538497 15 H s 362 1.538495 18 H s 302 -1.132593 12 H s 312 1.134161 13 H s 342 1.125048 16 H s 352 -1.125073 17 H s 124 -0.940762 5 C py 269 -0.940011 10 C py Vector 269 Occ=0.000000D+00 E= 3.419236D+00 MO Center= 2.4D-04, 2.8D-04, -4.5D-06, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.541894 1 C s 126 5.566856 5 C s 155 -5.564585 6 C s 271 -5.539296 10 C s 39 -5.465914 2 C s 97 -5.458134 4 C s 184 5.457241 7 C s 242 5.464010 9 C s 70 -3.663990 3 C py 215 -3.664163 8 C py Vector 270 Occ=0.000000D+00 E= 3.423883D+00 MO Center= -2.4D-04, -8.4D-05, -1.1D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.910244 3 C dyz 225 -0.910230 8 C dyz 86 -0.769655 3 C dyz 231 0.769358 8 C dyz 57 0.603546 2 C dyz 115 0.605532 4 C dyz 202 -0.603353 7 C dyz 260 -0.605293 9 C dyz 22 0.513748 1 C dyz 167 -0.514054 6 C dyz Vector 271 Occ=0.000000D+00 E= 3.438138D+00 MO Center= 2.7D-03, 2.2D-04, 1.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 3.523276 3 C px 214 -3.526003 8 C px 39 -3.263206 2 C s 97 3.272539 4 C s 184 -3.276296 7 C s 242 3.267300 9 C s 10 -2.980519 1 C s 126 2.971356 5 C s 155 -2.968741 6 C s 271 2.976779 10 C s Vector 272 Occ=0.000000D+00 E= 3.474459D+00 MO Center= -1.9D-04, 1.3D-04, -2.2D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.011312 3 C pz 216 -1.011279 8 C pz 49 -0.621351 2 C dxz 194 -0.621516 7 C dxz 107 0.611019 4 C dxz 252 0.611236 9 C dxz 138 0.553644 5 C dyz 283 0.553357 10 C dyz 22 0.544578 1 C dyz 167 0.544567 6 C dyz Vector 273 Occ=0.000000D+00 E= 3.480542D+00 MO Center= -6.4D-04, -2.2D-04, 2.2D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.578327 2 C s 97 -6.580780 4 C s 184 -6.572298 7 C s 242 6.571220 9 C s 69 -4.613067 3 C px 214 -4.609519 8 C px 41 3.954485 2 C py 99 -3.943653 4 C py 186 3.953144 7 C py 244 -3.940692 9 C py Vector 274 Occ=0.000000D+00 E= 3.500312D+00 MO Center= 7.7D-04, -6.5D-05, 2.7D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.714248 3 C s 213 2.721996 8 C s 39 -2.208080 2 C s 242 -2.213150 9 C s 97 -2.202132 4 C s 184 -2.209463 7 C s 14 -1.968666 1 C s 130 -1.967747 5 C s 159 -1.965109 6 C s 275 -1.966499 10 C s Vector 275 Occ=0.000000D+00 E= 3.500826D+00 MO Center= -1.4D-04, -3.4D-04, 2.1D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.704744 3 C px 214 -4.702417 8 C px 292 -2.485529 11 H s 322 2.488315 14 H s 332 -2.484342 15 H s 362 2.489566 18 H s 11 2.176280 1 C px 127 2.174738 5 C px 156 -2.175794 6 C px 272 -2.176653 10 C px Vector 276 Occ=0.000000D+00 E= 3.521036D+00 MO Center= -1.8D-04, 1.0D-04, -4.9D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.730255 3 C dyz 225 -0.730496 8 C dyz 86 -0.701609 3 C dyz 231 0.701904 8 C dyz 71 0.689868 3 C pz 216 0.689676 8 C pz 109 0.593316 4 C dyz 254 -0.593243 9 C dyz 42 -0.589551 2 C pz 100 -0.589659 4 C pz Vector 277 Occ=0.000000D+00 E= 3.562812D+00 MO Center= 3.7D-05, 5.2D-05, -9.8D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.442366 3 C s 213 3.451671 8 C s 74 -2.478423 3 C py 219 2.478850 8 C py 70 -2.374778 3 C py 215 2.370299 8 C py 98 -2.109662 4 C px 243 2.110130 9 C px 40 2.060645 2 C px 185 -2.058800 7 C px Vector 278 Occ=0.000000D+00 E= 3.566121D+00 MO Center= -3.6D-04, 5.4D-06, 1.7D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 -0.932266 5 C dyz 289 0.931749 10 C dyz 28 0.918375 1 C dyz 173 -0.918758 6 C dyz 138 0.777540 5 C dyz 283 -0.777101 10 C dyz 22 -0.768201 1 C dyz 167 0.768551 6 C dyz 78 0.710910 3 C dxz 223 -0.711038 8 C dxz Vector 279 Occ=0.000000D+00 E= 3.572718D+00 MO Center= -1.4D-03, 3.6D-04, -5.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -0.827990 4 C dxz 258 0.827729 9 C dxz 55 0.816154 2 C dxz 200 -0.816896 7 C dxz 86 -0.778034 3 C dyz 231 0.777625 8 C dyz 80 0.684425 3 C dyz 225 -0.683984 8 C dyz 107 0.679854 4 C dxz 252 -0.679470 9 C dxz Vector 280 Occ=0.000000D+00 E= 3.591367D+00 MO Center= 1.2D-03, 7.1D-05, 5.3D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 -0.867794 3 C dxz 229 -0.867731 8 C dxz 57 0.826996 2 C dyz 202 0.826550 7 C dyz 115 -0.818423 4 C dyz 260 -0.818859 9 C dyz 78 0.715814 3 C dxz 223 0.715772 8 C dxz 51 -0.599705 2 C dyz 196 -0.599367 7 C dyz Vector 281 Occ=0.000000D+00 E= 3.594369D+00 MO Center= -3.6D-06, -4.3D-04, 6.4D-06, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.121063 3 C pz 220 -1.120996 8 C pz 86 -1.017877 3 C dyz 231 -1.018232 8 C dyz 80 0.821416 3 C dyz 225 0.821735 8 C dyz 28 -0.646683 1 C dyz 173 -0.646012 6 C dyz 22 0.630254 1 C dyz 144 -0.630020 5 C dyz Vector 282 Occ=0.000000D+00 E= 3.610057D+00 MO Center= -4.0D-04, -9.8D-05, -8.0D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.356879 2 C s 97 -3.358057 4 C s 184 -3.357313 7 C s 242 3.355085 9 C s 44 2.536453 2 C px 189 2.537799 7 C px 102 2.525110 4 C px 247 2.526490 9 C px 14 -2.190286 1 C s 130 2.189852 5 C s Vector 283 Occ=0.000000D+00 E= 3.628713D+00 MO Center= -3.3D-04, -2.3D-04, 8.6D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.016068 1 C s 130 -2.012453 5 C s 159 -2.012125 6 C s 275 2.014811 10 C s 302 1.873215 12 H s 312 -1.874473 13 H s 342 -1.873314 16 H s 352 1.873639 17 H s 44 -1.828305 2 C px 189 -1.827138 7 C px Vector 284 Occ=0.000000D+00 E= 3.632364D+00 MO Center= 4.2D-04, 5.4D-04, -9.0D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.806540 3 C dxz 229 0.806844 8 C dxz 78 -0.771614 3 C dxz 223 -0.771741 8 C dxz 49 -0.723420 2 C dxz 194 -0.723587 7 C dxz 107 -0.719439 4 C dxz 252 -0.720110 9 C dxz 55 0.715837 2 C dxz 200 0.716205 7 C dxz Vector 285 Occ=0.000000D+00 E= 3.648808D+00 MO Center= -1.6D-04, 3.0D-03, -1.7D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.612310 3 C py 215 3.627857 8 C py 10 3.383995 1 C s 126 3.381039 5 C s 155 -3.376642 6 C s 271 -3.380850 10 C s 98 2.570946 4 C px 243 2.577592 9 C px 40 -2.554575 2 C px 185 -2.562012 7 C px Vector 286 Occ=0.000000D+00 E= 3.650204D+00 MO Center= 4.1D-04, -3.3D-03, 2.3D-05, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.220074 3 C s 213 6.228557 8 C s 39 -4.238412 2 C s 97 -4.239291 4 C s 184 -4.238233 7 C s 242 -4.239614 9 C s 70 -3.964466 3 C py 215 3.945904 8 C py 98 -2.040519 4 C px 243 2.029576 9 C px Vector 287 Occ=0.000000D+00 E= 3.666478D+00 MO Center= 2.9D-04, -1.2D-04, 5.5D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.945427 3 C s 213 -5.935503 8 C s 10 5.036279 1 C s 126 5.034969 5 C s 155 -5.033037 6 C s 271 -5.033942 10 C s 85 -3.616509 3 C dyy 230 3.619184 8 C dyy 141 3.578887 5 C dxy 286 -3.580206 10 C dxy Vector 288 Occ=0.000000D+00 E= 3.678018D+00 MO Center= 5.8D-05, 2.6D-05, -7.2D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.348777 3 C pz 216 -1.348637 8 C pz 115 -1.090270 4 C dyz 260 -1.090301 9 C dyz 57 -1.080632 2 C dyz 202 -1.080643 7 C dyz 26 -0.975755 1 C dxz 171 -0.975750 6 C dxz 142 0.949152 5 C dxz 287 0.949305 10 C dxz Vector 289 Occ=0.000000D+00 E= 3.699940D+00 MO Center= 5.3D-04, 1.5D-04, 2.5D-06, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.958980 1 C s 130 3.959946 5 C s 159 3.961239 6 C s 275 3.958779 10 C s 68 -2.866097 3 C s 213 -2.860818 8 C s 43 -2.363126 2 C s 101 -2.363265 4 C s 188 -2.362853 7 C s 246 -2.364089 9 C s Vector 290 Occ=0.000000D+00 E= 3.711657D+00 MO Center= 5.0D-06, -4.3D-04, 4.6D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.214817 1 C dxz 142 1.220371 5 C dxz 171 -1.214689 6 C dxz 287 -1.220095 10 C dxz 84 -0.895903 3 C dxz 229 0.896243 8 C dxz 57 0.826739 2 C dyz 202 -0.827024 7 C dyz 115 -0.807953 4 C dyz 260 0.807772 9 C dyz Vector 291 Occ=0.000000D+00 E= 3.713070D+00 MO Center= 2.5D-04, -4.8D-05, -2.8D-05, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.617354 2 C s 97 -11.617385 4 C s 184 11.617894 7 C s 242 -11.614534 9 C s 69 -10.933031 3 C px 214 10.932076 8 C px 10 -7.760510 1 C s 126 7.764891 5 C s 155 -7.765186 6 C s 271 7.760749 10 C s Vector 292 Occ=0.000000D+00 E= 3.760951D+00 MO Center= -6.9D-04, -3.4D-04, -1.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 21.232312 3 C s 213 -21.231165 8 C s 70 9.967127 3 C py 215 9.966961 8 C py 10 8.343917 1 C s 126 8.343893 5 C s 155 -8.344212 6 C s 271 -8.343962 10 C s 39 -5.079416 2 C s 97 -5.080009 4 C s Vector 293 Occ=0.000000D+00 E= 3.795045D+00 MO Center= -9.0D-04, -2.7D-04, -1.1D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 2.551688 3 C dxz 229 -2.551477 8 C dxz 78 -1.178510 3 C dxz 223 1.178399 8 C dxz 115 0.998773 4 C dyz 260 -1.000186 9 C dyz 144 -0.990773 5 C dyz 289 0.989418 10 C dyz 28 0.979567 1 C dyz 173 -0.980613 6 C dyz Vector 294 Occ=0.000000D+00 E= 3.806522D+00 MO Center= 1.4D-03, -9.2D-05, 1.2D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.489775 3 C dyz 231 2.489576 8 C dyz 80 -1.172084 3 C dyz 113 1.172281 4 C dxz 225 -1.171960 8 C dyz 258 1.174011 9 C dxz 55 -1.155080 2 C dxz 200 -1.152728 7 C dxz 142 0.717630 5 C dxz 287 0.717279 10 C dxz Vector 295 Occ=0.000000D+00 E= 3.824875D+00 MO Center= 8.8D-04, 3.8D-04, 3.1D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 -8.226735 3 C px 214 8.228397 8 C px 39 8.018034 2 C s 97 -8.023129 4 C s 184 8.022990 7 C s 242 -8.018404 9 C s 10 -7.268440 1 C s 126 7.270629 5 C s 155 -7.269691 6 C s 271 7.267737 10 C s Vector 296 Occ=0.000000D+00 E= 3.849253D+00 MO Center= 2.5D-04, -1.6D-04, 2.9D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.134169 1 C s 130 -4.130936 5 C s 159 -4.132398 6 C s 275 4.130997 10 C s 44 -3.727330 2 C px 189 -3.729513 7 C px 102 -3.698447 4 C px 247 -3.701350 9 C px 69 3.180571 3 C px 214 3.177674 8 C px Vector 297 Occ=0.000000D+00 E= 3.860042D+00 MO Center= -6.4D-05, 3.5D-04, -8.4D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 25.805998 3 C s 213 -25.804305 8 C s 39 -13.320988 2 C s 97 -13.310605 4 C s 184 13.309488 7 C s 242 13.321909 9 C s 10 12.243490 1 C s 126 12.232433 5 C s 155 -12.232943 6 C s 271 -12.242977 10 C s Vector 298 Occ=0.000000D+00 E= 3.916960D+00 MO Center= -3.6D-04, 5.3D-05, 5.9D-06, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 13.178873 3 C dxy 228 13.178107 8 C dxy 39 -12.586685 2 C s 97 12.586924 4 C s 184 -12.587861 7 C s 242 12.587821 9 C s 10 12.213706 1 C s 126 -12.213911 5 C s 155 12.214357 6 C s 271 -12.214110 10 C s Vector 299 Occ=0.000000D+00 E= 3.943615D+00 MO Center= -4.9D-03, 1.0D-03, -4.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.454321 11 H pz 327 0.455552 14 H pz 337 0.455507 15 H pz 367 0.454773 18 H pz 307 0.377694 12 H pz 317 0.378371 13 H pz 347 0.378479 16 H pz 357 0.378231 17 H pz 300 -0.354709 11 H pz 330 -0.355679 14 H pz Vector 300 Occ=0.000000D+00 E= 3.957417D+00 MO Center= 4.1D-03, 1.6D-03, 1.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.486997 11 H pz 327 -0.486809 14 H pz 337 -0.486641 15 H pz 367 0.487810 18 H pz 300 -0.375160 11 H pz 330 0.375098 14 H pz 340 0.374901 15 H pz 370 -0.375875 18 H pz 20 -0.354112 1 C dxz 165 -0.353792 6 C dxz Vector 301 Occ=0.000000D+00 E= 3.985039D+00 MO Center= -6.6D-03, -1.2D-04, -3.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.704259 3 C pz 220 -0.704224 8 C pz 297 -0.418985 11 H pz 327 -0.419655 14 H pz 337 0.419419 15 H pz 367 0.417577 18 H pz 307 -0.391016 12 H pz 317 -0.391843 13 H pz 347 0.392544 16 H pz 357 0.391207 17 H pz Vector 302 Occ=0.000000D+00 E= 3.990295D+00 MO Center= -8.0D-04, 2.2D-02, -1.2D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 4.512966 7 C dyy 259 4.535473 9 C dyy 114 4.450736 4 C dyy 56 4.425281 2 C dyy 342 -4.277149 16 H s 352 -4.276891 17 H s 302 -4.202747 12 H s 312 -4.203185 13 H s 180 3.458027 7 C s 238 3.457389 9 C s Vector 303 Occ=0.000000D+00 E= 3.990825D+00 MO Center= -7.2D-04, -2.2D-02, 8.6D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.040928 3 C s 213 -8.040278 8 C s 39 -7.273038 2 C s 97 -7.276582 4 C s 184 7.165652 7 C s 242 7.161336 9 C s 10 5.360050 1 C s 126 5.359648 5 C s 155 -5.298238 6 C s 271 -5.298603 10 C s Vector 304 Occ=0.000000D+00 E= 3.994468D+00 MO Center= 5.7D-03, 1.2D-03, 2.3D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.666646 3 C dxz 229 -0.666853 8 C dxz 260 -0.573197 9 C dyz 57 -0.568734 2 C dyz 115 0.571494 4 C dyz 202 0.569216 7 C dyz 307 0.439774 12 H pz 317 -0.438951 13 H pz 347 0.439335 16 H pz 357 -0.441008 17 H pz Vector 305 Occ=0.000000D+00 E= 3.998873D+00 MO Center= -2.6D-03, 7.4D-04, -3.3D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.450474 2 C dyz 115 0.449635 4 C dyz 202 -0.451416 7 C dyz 260 -0.448246 9 C dyz 307 -0.447102 12 H pz 317 -0.447784 13 H pz 347 -0.447925 16 H pz 357 -0.446711 17 H pz 310 0.419709 12 H pz 320 0.420391 13 H pz Vector 306 Occ=0.000000D+00 E= 4.013419D+00 MO Center= 6.0D-04, 1.6D-04, 6.8D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 4.011885 5 C dxy 286 4.012514 10 C dxy 25 3.983689 1 C dxy 170 3.980821 6 C dxy 69 -3.146223 3 C px 214 3.146462 8 C px 292 2.862019 11 H s 322 -2.861913 14 H s 332 2.861088 15 H s 362 -2.860024 18 H s Vector 307 Occ=0.000000D+00 E= 4.014296D+00 MO Center= 3.2D-03, 3.4D-03, -1.0D-05, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.637545 2 C dyz 115 -0.637685 4 C dyz 202 0.636777 7 C dyz 260 -0.638456 9 C dyz 51 -0.475885 2 C dyz 109 0.474373 4 C dyz 196 -0.475176 7 C dyz 254 0.474937 9 C dyz 307 -0.472661 12 H pz 317 0.472426 13 H pz Vector 308 Occ=0.000000D+00 E= 4.027090D+00 MO Center= -4.2D-03, -6.1D-03, -6.8D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.498817 1 C dxz 171 -0.497943 6 C dxz 142 0.492320 5 C dxz 287 -0.490995 10 C dxz 297 0.471420 11 H pz 327 -0.471686 14 H pz 300 -0.468812 11 H pz 330 0.469084 14 H pz 337 0.471082 15 H pz 340 -0.468445 15 H pz Vector 309 Occ=0.000000D+00 E= 4.041336D+00 MO Center= 5.1D-03, -1.7D-03, 2.3D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.690084 3 C pz 220 -0.689975 8 C pz 71 0.610129 3 C pz 216 -0.609991 8 C pz 42 -0.522518 2 C pz 100 -0.521899 4 C pz 187 0.521802 7 C pz 245 0.522126 9 C pz 307 -0.461945 12 H pz 317 -0.460767 13 H pz Vector 310 Occ=0.000000D+00 E= 4.043882D+00 MO Center= 1.6D-04, 1.1D-04, 5.2D-06, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 2.358760 11 H s 322 -2.358130 14 H s 332 -2.359082 15 H s 362 2.360209 18 H s 24 -1.758569 1 C dxx 169 1.759293 6 C dxx 6 -1.721060 1 C s 122 1.721139 5 C s 151 1.721554 6 C s 267 -1.721905 10 C s Vector 311 Occ=0.000000D+00 E= 4.096074D+00 MO Center= -5.7D-04, 3.5D-05, -1.2D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.830014 2 C s 97 -3.831645 4 C s 184 -3.831868 7 C s 242 3.833996 9 C s 302 2.943693 12 H s 312 -2.943283 13 H s 342 -2.942144 16 H s 352 2.943132 17 H s 69 -2.647245 3 C px 214 -2.648202 8 C px Vector 312 Occ=0.000000D+00 E= 4.109100D+00 MO Center= -1.7D-03, 1.7D-04, -8.5D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.864172 3 C s 213 -14.862653 8 C s 10 9.667418 1 C s 126 9.674599 5 C s 155 -9.673761 6 C s 271 -9.666305 10 C s 39 -8.206074 2 C s 97 -8.209914 4 C s 184 8.208152 7 C s 242 8.202914 9 C s Vector 313 Occ=0.000000D+00 E= 4.132774D+00 MO Center= 1.2D-03, 3.6D-04, 2.0D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.355499 1 C s 126 -2.346116 5 C s 271 -2.354839 10 C s 155 2.342867 6 C s 6 -2.133786 1 C s 122 2.129767 5 C s 151 -2.127883 6 C s 267 2.133726 10 C s 302 1.785303 12 H s 312 -1.785127 13 H s Vector 314 Occ=0.000000D+00 E= 4.156225D+00 MO Center= 3.4D-04, 1.4D-03, -3.7D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.072553 3 C s 213 3.075598 8 C s 82 -2.680391 3 C dxx 227 -2.688743 8 C dxx 64 -2.279486 3 C s 209 -2.281605 8 C s 10 -1.859127 1 C s 155 -1.868156 6 C s 126 -1.857523 5 C s 271 -1.866249 10 C s Vector 315 Occ=0.000000D+00 E= 4.177017D+00 MO Center= 8.7D-06, -9.0D-04, 3.8D-06, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.559801 1 C s 126 4.562532 5 C s 155 -4.559157 6 C s 271 -4.557585 10 C s 70 -3.401492 3 C py 215 -3.401163 8 C py 82 3.328090 3 C dxx 227 -3.321144 8 C dxx 6 -2.350337 1 C s 122 -2.350559 5 C s Vector 316 Occ=0.000000D+00 E= 4.211821D+00 MO Center= -2.6D-03, 1.0D-03, -1.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.924038 2 C s 97 2.928169 4 C s 184 2.929315 7 C s 242 2.922196 9 C s 302 2.509487 12 H s 312 2.511689 13 H s 342 2.512247 16 H s 352 2.508637 17 H s 10 -2.244724 1 C s 126 -2.247918 5 C s Vector 317 Occ=0.000000D+00 E= 4.219786D+00 MO Center= 7.5D-04, 3.2D-03, -8.9D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.989631 1 C s 126 -9.979621 5 C s 155 10.003358 6 C s 271 -10.015459 10 C s 39 -7.996891 2 C s 97 7.992026 4 C s 184 -8.014858 7 C s 242 8.022770 9 C s 6 -4.083462 1 C s 69 4.098709 3 C px Vector 318 Occ=0.000000D+00 E= 4.224185D+00 MO Center= 2.3D-03, -3.2D-03, 2.3D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.713862 2 C s 10 2.697015 1 C s 97 2.705952 4 C s 126 -2.687792 5 C s 184 2.627386 7 C s 242 -2.634278 9 C s 155 -2.593204 6 C s 271 2.595830 10 C s 302 -1.588501 12 H s 312 1.581183 13 H s Vector 319 Occ=0.000000D+00 E= 4.230086D+00 MO Center= -1.3D-03, -1.4D-03, 3.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.166959 1 C py 128 3.182745 5 C py 157 3.170433 6 C py 273 3.179227 10 C py 10 3.037831 1 C s 126 3.044498 5 C s 155 -3.045987 6 C s 271 -3.042736 10 C s 72 -2.833022 3 C s 217 2.832178 8 C s Vector 320 Occ=0.000000D+00 E= 4.258484D+00 MO Center= -3.9D-04, 1.7D-04, -1.5D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.931560 3 C s 213 6.926208 8 C s 39 -2.785512 2 C s 97 -2.784648 4 C s 184 -2.783537 7 C s 242 -2.782789 9 C s 40 2.445812 2 C px 185 -2.448505 7 C px 98 -2.428805 4 C px 243 2.430221 9 C px Vector 321 Occ=0.000000D+00 E= 4.301007D+00 MO Center= -2.8D-03, 7.3D-05, -1.8D-05, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 3.328436 12 H s 312 3.327266 13 H s 342 3.327610 16 H s 352 3.328489 17 H s 56 -2.982226 2 C dyy 201 -2.984532 7 C dyy 114 -2.968283 4 C dyy 259 -2.968078 9 C dyy 68 2.821103 3 C s 213 2.820234 8 C s Vector 322 Occ=0.000000D+00 E= 4.302567D+00 MO Center= 3.9D-03, 7.3D-04, 2.1D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.207472 1 C s 130 -2.197449 5 C s 159 -2.199187 6 C s 275 2.204792 10 C s 44 -1.985195 2 C px 189 -1.982798 7 C px 102 -1.948656 4 C px 247 -1.953168 9 C px 10 -1.925713 1 C s 126 1.919160 5 C s Vector 323 Occ=0.000000D+00 E= 4.336026D+00 MO Center= 4.3D-04, -1.8D-04, 9.3D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.348722 2 C s 97 -6.343777 4 C s 184 6.343855 7 C s 242 -6.345792 9 C s 12 4.398740 1 C py 157 -4.397867 6 C py 128 -4.299983 5 C py 273 4.300072 10 C py 98 3.944523 4 C px 243 -3.943191 9 C px Vector 324 Occ=0.000000D+00 E= 4.349474D+00 MO Center= 8.2D-04, -1.1D-04, 1.1D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.145509 1 C s 130 5.146086 5 C s 159 -5.145279 6 C s 275 -5.145968 10 C s 141 -4.581321 5 C dxy 286 4.583844 10 C dxy 25 4.401097 1 C dxy 170 -4.400103 6 C dxy 68 4.163347 3 C s 213 -4.162255 8 C s Vector 325 Occ=0.000000D+00 E= 4.397715D+00 MO Center= -1.0D-03, -9.1D-04, -1.5D-05, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 7.923785 3 C px 214 -7.923339 8 C px 40 3.282101 2 C px 185 -3.283664 7 C px 98 3.245777 4 C px 243 -3.240869 9 C px 6 3.001290 1 C s 122 -3.004080 5 C s 151 3.002723 6 C s 267 -3.000265 10 C s Vector 326 Occ=0.000000D+00 E= 4.461570D+00 MO Center= 8.6D-04, -4.9D-04, -7.6D-07, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 14.379745 3 C py 215 14.378512 8 C py 68 7.094237 3 C s 213 -7.096886 8 C s 98 6.780694 4 C px 243 6.781105 9 C px 40 -6.728400 2 C px 185 -6.725014 7 C px 16 5.474198 1 C py 161 5.477475 6 C py Vector 327 Occ=0.000000D+00 E= 4.507106D+00 MO Center= -2.3D-04, 4.8D-04, 2.9D-08, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.290780 2 C s 97 -4.291064 4 C s 184 -4.292010 7 C s 242 4.292467 9 C s 302 -3.772579 12 H s 312 3.772540 13 H s 342 3.772282 16 H s 352 -3.771537 17 H s 83 -3.365038 3 C dxy 228 3.363015 8 C dxy Vector 328 Occ=0.000000D+00 E= 4.541172D+00 MO Center= -6.1D-04, 3.0D-04, -9.7D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.840369 3 C s 213 -9.840878 8 C s 64 -8.335871 3 C s 209 8.335466 8 C s 85 -8.193876 3 C dyy 230 8.193318 8 C dyy 35 5.319166 2 C s 93 5.322346 4 C s 180 -5.320935 7 C s 238 -5.317693 9 C s Vector 329 Occ=0.000000D+00 E= 4.586353D+00 MO Center= 2.3D-04, -5.3D-04, 2.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.628456 2 C s 97 -6.624956 4 C s 184 6.620345 7 C s 242 -6.623783 9 C s 69 -4.634620 3 C px 214 4.633303 8 C px 83 -3.791733 3 C dxy 228 -3.788936 8 C dxy 292 -3.027546 11 H s 322 3.024075 14 H s Vector 330 Occ=0.000000D+00 E= 4.660421D+00 MO Center= 5.4D-04, -1.0D-04, 5.7D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 11.127150 3 C dxy 228 11.127594 8 C dxy 39 -6.448317 2 C s 97 6.444528 4 C s 184 -6.444856 7 C s 242 6.448531 9 C s 10 5.609880 1 C s 126 -5.605300 5 C s 155 5.605484 6 C s 271 -5.608849 10 C s Vector 331 Occ=0.000000D+00 E= 4.666226D+00 MO Center= -2.7D-03, -2.6D-04, -1.1D-05, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 2.461318 12 H s 312 2.460896 13 H s 342 2.459405 16 H s 352 2.459193 17 H s 56 -2.216308 2 C dyy 114 -2.218303 4 C dyy 201 -2.214369 7 C dyy 259 -2.216625 9 C dyy 292 -2.080360 11 H s 322 -2.079985 14 H s Vector 332 Occ=0.000000D+00 E= 4.713827D+00 MO Center= 2.8D-03, -1.0D-04, 1.9D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.069354 3 C px 218 3.069938 8 C px 10 2.145560 1 C s 126 -2.142706 5 C s 155 -2.143979 6 C s 271 2.147039 10 C s 14 -1.803892 1 C s 130 1.803897 5 C s 159 1.803331 6 C s 275 -1.803728 10 C s Vector 333 Occ=0.000000D+00 E= 4.794800D+00 MO Center= 3.1D-04, 8.1D-04, -2.2D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 -2.861330 3 C dxx 227 2.862653 8 C dxx 302 -2.756645 12 H s 312 -2.756201 13 H s 342 2.757125 16 H s 352 2.757572 17 H s 114 2.692061 4 C dyy 259 -2.693476 9 C dyy 56 2.678576 2 C dyy 201 -2.679395 7 C dyy Vector 334 Occ=0.000000D+00 E= 4.868062D+00 MO Center= 3.6D-06, -7.5D-04, -4.5D-07, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 2.193721 4 C dyy 259 2.191270 9 C dyy 82 -2.177137 3 C dxx 227 -2.174465 8 C dxx 56 2.159072 2 C dyy 201 2.155618 7 C dyy 302 -2.079672 12 H s 312 -2.078910 13 H s 342 -2.075948 16 H s 352 -2.076398 17 H s Vector 335 Occ=0.000000D+00 E= 5.053879D+00 MO Center= -2.6D-03, 2.0D-03, -3.2D-05, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 3.097071 3 C dxy 228 3.098884 8 C dxy 69 -1.513731 3 C px 214 1.514605 8 C px 53 1.394192 2 C dxx 198 1.394172 7 C dxx 111 -1.379885 4 C dxx 256 -1.382053 9 C dxx 35 1.213365 2 C s 93 -1.211641 4 C s Vector 336 Occ=0.000000D+00 E= 5.102732D+00 MO Center= -2.0D-03, -5.3D-04, -2.1D-05, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -1.290731 4 C py 248 -1.287876 9 C py 45 1.259885 2 C py 190 1.260163 7 C py 65 1.115074 3 C px 210 1.114617 8 C px 14 1.077437 1 C s 130 -1.077097 5 C s 159 -1.077021 6 C s 275 1.077991 10 C s Vector 337 Occ=0.000000D+00 E= 5.111520D+00 MO Center= 1.6D-03, 3.6D-04, 1.1D-05, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.212814 3 C dyy 230 -2.212579 8 C dyy 6 1.860011 1 C s 122 1.862092 5 C s 151 -1.860758 6 C s 267 -1.859351 10 C s 64 1.804054 3 C s 209 -1.803314 8 C s 143 1.781511 5 C dyy 288 -1.779787 10 C dyy Vector 338 Occ=0.000000D+00 E= 5.148030D+00 MO Center= 1.3D-03, 1.7D-03, -8.3D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.835666 2 C dyy 114 1.833732 4 C dyy 201 1.839757 7 C dyy 259 1.839369 9 C dyy 35 1.552537 2 C s 93 1.551411 4 C s 180 1.554679 7 C s 238 1.556295 9 C s 68 1.536356 3 C s 213 1.536847 8 C s Vector 339 Occ=0.000000D+00 E= 5.229723D+00 MO Center= 9.6D-04, 2.5D-04, 7.0D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 2.404921 8 C px 65 2.389764 3 C px 83 -2.254063 3 C dxy 228 2.257278 8 C dxy 14 2.032414 1 C s 130 -2.032259 5 C s 159 -2.033867 6 C s 275 2.034030 10 C s 36 1.956106 2 C px 181 1.961325 7 C px Vector 340 Occ=0.000000D+00 E= 5.233571D+00 MO Center= -1.1D-02, -1.1D-03, -6.8D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 -3.406673 11 H s 322 3.423036 14 H s 332 -3.417495 15 H s 362 3.400953 18 H s 141 -3.285346 5 C dxy 286 -3.263042 10 C dxy 69 3.236059 3 C px 214 -3.226854 8 C px 25 -3.186693 1 C dxy 169 3.189298 6 C dxx Vector 341 Occ=0.000000D+00 E= 5.243394D+00 MO Center= 9.9D-03, -1.8D-03, 7.3D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.842311 1 C dxx 169 -2.818401 6 C dxx 285 -2.775811 10 C dxx 140 2.755384 5 C dxx 56 -2.568977 2 C dyy 201 2.548216 7 C dyy 259 2.542207 9 C dyy 114 -2.526760 4 C dyy 292 -2.354716 11 H s 362 2.354417 18 H s Vector 342 Occ=0.000000D+00 E= 5.318196D+00 MO Center= -4.9D-04, -3.0D-04, -3.9D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -3.596853 3 C dyy 230 3.596772 8 C dyy 82 3.399183 3 C dxx 227 -3.397995 8 C dxx 66 -3.067947 3 C py 211 -3.067970 8 C py 68 2.778528 3 C s 213 -2.779766 8 C s 54 2.500500 2 C dxy 199 -2.502984 7 C dxy Vector 343 Occ=0.000000D+00 E= 5.364482D+00 MO Center= 2.4D-03, -9.1D-04, 2.2D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 6.361377 3 C dxy 228 6.359069 8 C dxy 39 -3.752506 2 C s 97 3.753145 4 C s 184 -3.752775 7 C s 242 3.752263 9 C s 69 2.602512 3 C px 214 -2.603589 8 C px 36 -2.501911 2 C px 94 -2.511008 4 C px Vector 344 Occ=0.000000D+00 E= 8.553385D+00 MO Center= 8.4D-04, -4.1D-04, 9.0D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.539962 3 C s 209 2.539098 8 C s 35 2.444501 2 C s 93 2.443727 4 C s 180 2.442195 7 C s 238 2.443298 9 C s 6 2.120577 1 C s 122 2.119186 5 C s 151 2.118678 6 C s 267 2.120326 10 C s Vector 345 Occ=0.000000D+00 E= 8.623909D+00 MO Center= -6.9D-04, -3.8D-05, -3.3D-07, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.067626 1 C s 122 -3.068774 5 C s 151 -3.068334 6 C s 267 3.067901 10 C s 10 2.020008 1 C s 126 -2.021034 5 C s 155 -2.020726 6 C s 271 2.020643 10 C s 35 1.959971 2 C s 93 -1.962010 4 C s Vector 346 Occ=0.000000D+00 E= 8.670628D+00 MO Center= -2.1D-05, 4.3D-04, -2.6D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.961642 2 C s 93 2.961164 4 C s 180 -2.962528 7 C s 238 -2.962157 9 C s 64 2.160376 3 C s 209 -2.159909 8 C s 68 1.825439 3 C s 213 -1.825017 8 C s 39 1.683911 2 C s 97 1.683717 4 C s Vector 347 Occ=0.000000D+00 E= 8.733385D+00 MO Center= -1.6D-04, 1.0D-04, 1.6D-06, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.881329 3 C s 209 3.882487 8 C s 68 2.666483 3 C s 213 2.668074 8 C s 6 -2.336825 1 C s 122 -2.337528 5 C s 151 -2.336867 6 C s 267 -2.336855 10 C s 10 -1.902372 1 C s 126 -1.903146 5 C s Vector 348 Occ=0.000000D+00 E= 8.757521D+00 MO Center= -1.3D-04, 1.3D-04, -1.5D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.913017 2 C s 93 -2.912969 4 C s 180 2.913426 7 C s 238 -2.913406 9 C s 10 2.163352 1 C s 126 -2.163433 5 C s 155 2.163564 6 C s 271 -2.162661 10 C s 6 1.873066 1 C s 122 -1.872824 5 C s Vector 349 Occ=0.000000D+00 E= 8.918757D+00 MO Center= -7.4D-04, 3.8D-04, -7.2D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.796246 2 C s 97 -3.798797 4 C s 184 -3.799603 7 C s 242 3.797474 9 C s 35 2.468520 2 C s 93 -2.469600 4 C s 180 -2.469901 7 C s 238 2.468827 9 C s 10 -2.371632 1 C s 126 2.374379 5 C s Vector 350 Occ=0.000000D+00 E= 8.937005D+00 MO Center= -1.0D-03, -1.0D-04, -2.3D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.115166 1 C s 130 6.115415 5 C s 159 -6.113391 6 C s 275 -6.113888 10 C s 72 -5.435676 3 C s 217 5.436149 8 C s 68 5.021487 3 C s 213 -5.022452 8 C s 74 4.058953 3 C py 219 4.058580 8 C py Vector 351 Occ=0.000000D+00 E= 8.974826D+00 MO Center= 7.6D-04, 4.6D-04, 2.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.533786 2 C s 97 4.533688 4 C s 184 4.533355 7 C s 242 4.537755 9 C s 68 -3.743139 3 C s 213 -3.744779 8 C s 14 2.696995 1 C s 130 2.697370 5 C s 159 2.699404 6 C s 275 2.698627 10 C s Vector 352 Occ=0.000000D+00 E= 8.990085D+00 MO Center= 7.6D-04, -5.0D-04, 1.2D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.802164 1 C s 126 -4.798286 5 C s 155 4.798756 6 C s 271 -4.798989 10 C s 39 -3.006509 2 C s 97 3.004551 4 C s 184 -3.005692 7 C s 242 3.001008 9 C s 6 2.417740 1 C s 122 -2.415449 5 C s Vector 353 Occ=0.000000D+00 E= 9.113239D+00 MO Center= 4.0D-04, -4.5D-04, 5.9D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.421370 3 C s 213 -8.419031 8 C s 39 -5.456434 2 C s 97 -5.454987 4 C s 184 5.452650 7 C s 242 5.453703 9 C s 10 4.857598 1 C s 126 4.855651 5 C s 155 -4.854563 6 C s 271 -4.856220 10 C s Vector 354 Occ=0.000000D+00 E= 3.438216D+01 MO Center= -1.2D-04, 7.8D-05, -4.5D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.560760 2 C s 93 2.560890 4 C s 180 2.560783 7 C s 238 2.560669 9 C s 10 1.853448 1 C s 126 1.853695 5 C s 155 1.853349 6 C s 271 1.853158 10 C s 6 1.821354 1 C s 122 1.821583 5 C s Vector 355 Occ=0.000000D+00 E= 3.521120D+01 MO Center= -4.8D-05, 1.2D-04, 4.2D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.013340 1 C s 122 -3.013489 5 C s 151 -3.013820 6 C s 267 3.013804 10 C s 10 2.549055 1 C s 126 -2.549636 5 C s 155 -2.550700 6 C s 271 2.550384 10 C s 2 -1.998674 1 C s 118 1.998854 5 C s Vector 356 Occ=0.000000D+00 E= 3.567654D+01 MO Center= -1.5D-03, -5.3D-05, -6.4D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -4.269723 1 C s 130 -4.269613 5 C s 159 4.268522 6 C s 275 4.268676 10 C s 10 4.110006 1 C s 126 4.113532 5 C s 155 -4.113118 6 C s 271 -4.109419 10 C s 72 3.796282 3 C s 217 -3.796698 8 C s Vector 357 Occ=0.000000D+00 E= 3.576825D+01 MO Center= -2.6D-04, 3.4D-04, -1.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.101378 2 C s 97 5.102522 4 C s 184 5.103383 7 C s 242 5.102434 9 C s 68 -3.969308 3 C s 213 -3.970272 8 C s 159 3.321005 6 C s 275 3.321123 10 C s 10 -3.304293 1 C s 14 3.320800 1 C s Vector 358 Occ=0.000000D+00 E= 3.584376D+01 MO Center= 9.1D-04, 7.5D-05, 1.2D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.271124 1 C s 126 -4.268597 5 C s 155 4.269251 6 C s 271 -4.270854 10 C s 6 2.882898 1 C s 122 -2.880968 5 C s 151 2.880780 6 C s 267 -2.882305 10 C s 2 -2.219974 1 C s 118 2.218644 5 C s Vector 359 Occ=0.000000D+00 E= 3.604479D+01 MO Center= 3.0D-04, 2.8D-04, 8.4D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.283387 2 C s 97 -4.282074 4 C s 184 -4.281387 7 C s 242 4.282824 9 C s 10 -2.431469 1 C s 126 2.430954 5 C s 155 2.428585 6 C s 271 -2.429450 10 C s 35 2.290445 2 C s 93 -2.290150 4 C s Vector 360 Occ=0.000000D+00 E= 3.613827D+01 MO Center= 8.6D-05, 2.9D-04, 1.4D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.839543 1 C s 130 5.839658 5 C s 159 -5.838503 6 C s 275 -5.838551 10 C s 72 -5.367957 3 C s 217 5.368945 8 C s 68 5.266111 3 C s 213 -5.267642 8 C s 74 4.120093 3 C py 219 4.119946 8 C py Vector 361 Occ=0.000000D+00 E= 3.639099D+01 MO Center= 1.2D-04, -3.0D-04, 5.5D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.517806 3 C s 209 4.516328 8 C s 68 3.310476 3 C s 213 3.308205 8 C s 60 -2.851725 3 C s 205 -2.850555 8 C s 85 -2.102724 3 C dyy 230 -2.101716 8 C dyy 6 -1.972664 1 C s 122 -1.972252 5 C s Vector 362 Occ=0.000000D+00 E= 3.641971D+01 MO Center= 8.6D-05, -4.8D-04, 2.0D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 3.848414 3 C px 214 -3.848171 8 C px 35 3.642959 2 C s 93 -3.642973 4 C s 180 3.641849 7 C s 238 -3.641827 9 C s 83 2.934526 3 C dxy 228 2.934003 8 C dxy 10 2.523316 1 C s 126 -2.522096 5 C s Vector 363 Occ=0.000000D+00 E= 3.716233D+01 MO Center= 4.8D-04, -3.7D-04, 5.1D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.744137 3 C s 213 -4.742605 8 C s 39 -4.075844 2 C s 97 -4.075011 4 C s 184 4.073273 7 C s 242 4.074081 9 C s 35 -3.734694 2 C s 93 -3.733662 4 C s 180 3.732191 7 C s 238 3.733191 9 C s Final MO vectors ---------------- global array: alpha evecs[1:370,1:370], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00044 0.00039 -0.12312 0.15756 -0.10958 0.15476 2 -0.00014 0.00027 -0.09870 0.12638 -0.08768 0.12406 3 -0.00024 -0.00009 0.00001 -0.00008 -0.00009 -0.00013 4 -0.00002 -0.00007 -0.00012 0.00017 0.00021 -0.00025 5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 6 -0.00475 0.01034 -0.01150 0.01186 -0.00777 0.00268 7 0.00214 0.00130 -0.00010 0.00031 0.00044 -0.00043 8 0.00025 0.00031 0.00075 -0.00105 -0.00131 0.00199 9 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 10 0.00664 -0.01572 -0.00454 0.00668 -0.02268 0.02459 11 0.00045 0.00332 -0.00136 0.00263 0.00564 -0.00571 12 -0.00115 -0.00332 -0.00014 0.00004 -0.00332 -0.00001 13 0.00001 0.00004 -0.00001 0.00002 0.00006 -0.00004 14 -0.00751 0.02555 0.00148 0.00548 -0.00348 -0.01157 15 0.00026 -0.00854 0.00110 -0.00126 -0.00207 0.00589 16 0.00100 -0.00087 -0.00118 -0.00230 -0.00148 0.00265 17 -0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00003 18 0.00000 -0.00016 0.00265 -0.00341 0.00255 -0.00332 19 -0.00015 0.00005 -0.00009 -0.00011 -0.00006 -0.00022 20 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 21 0.00002 -0.00001 0.00276 -0.00347 0.00237 -0.00313 22 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 23 0.00018 0.00017 0.00272 -0.00343 0.00264 -0.00370 24 -0.00289 0.00822 -0.00000 -0.00332 0.00111 -0.01696 25 0.00001 -0.00489 0.00175 0.00040 0.01126 0.00284 26 -0.00002 0.00010 -0.00004 0.00001 -0.00009 -0.00015 27 -0.00038 0.00811 0.00321 -0.00486 0.00469 -0.00758 28 -0.00001 -0.00009 0.00001 0.00001 0.00007 0.00003 29 -0.00155 0.00286 0.00264 -0.00426 0.00370 -0.00651 30 0.00811 0.00905 -0.16195 0.18471 -0.23811 0.35432 31 0.00656 0.00724 -0.12973 0.14829 -0.19060 0.28365 32 -0.00020 -0.00014 -0.00027 0.00003 -0.00020 0.00011 33 0.00024 -0.00002 0.00004 0.00017 0.00009 -0.00033 34 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 35 0.00730 -0.00212 -0.00790 0.01070 -0.01845 0.03520 36 0.00094 -0.00006 0.00205 -0.00024 0.00247 -0.00170 37 -0.00193 0.00093 -0.00068 -0.00157 -0.00244 0.00282 38 0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00003 39 -0.00832 0.00086 -0.01810 0.02133 0.00855 0.01656 40 -0.00153 0.00174 -0.00011 0.00173 -0.00298 -0.00356 41 -0.00271 0.00466 0.00038 0.00092 0.01081 -0.00274 42 0.00000 -0.00001 -0.00000 0.00001 -0.00008 -0.00001 43 0.00227 0.00363 0.00071 -0.00548 -0.00062 -0.00213 44 0.00340 -0.00996 -0.00118 -0.00373 0.00194 0.00541 45 0.00412 -0.00106 0.00022 -0.00002 0.00666 -0.00369 46 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 0.00006 47 -0.00032 -0.00020 0.00348 -0.00391 0.00499 -0.00736 48 0.00022 0.00004 0.00014 -0.00004 0.00014 -0.00014 49 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 50 -0.00029 -0.00020 0.00344 -0.00398 0.00491 -0.00776 51 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 52 0.00005 -0.00027 0.00390 -0.00395 0.00577 -0.00826 53 0.00270 -0.00505 0.00556 -0.00760 0.00143 -0.00870 54 0.00679 0.00175 0.00298 -0.00362 0.00077 -0.00367 55 -0.00003 -0.00007 -0.00001 0.00000 -0.00006 0.00001 56 0.00676 -0.00382 0.00972 -0.00215 0.01704 0.00031 57 -0.00000 0.00004 -0.00002 -0.00007 -0.00011 -0.00011 58 0.00198 -0.00061 0.00551 -0.00637 0.00564 -0.00773 59 0.39456 0.40436 -0.00179 -0.00761 -0.00178 -0.01282 60 0.31584 0.32374 -0.00140 -0.00591 -0.00144 -0.01020 61 -0.00000 0.00001 -0.00051 0.00002 -0.00036 0.00011 62 0.00019 -0.00039 -0.00004 -0.00006 -0.00007 -0.00034 63 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 64 0.02781 0.03053 -0.00034 -0.00240 0.00033 -0.00018 65 0.00000 -0.00003 0.00336 -0.00018 0.00198 -0.00067 66 -0.00001 0.00215 0.00009 -0.00067 0.00061 0.00222 67 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 68 0.02922 0.02467 -0.00051 0.00097 -0.00266 -0.01120 69 -0.00005 0.00012 0.00288 -0.00485 -0.03271 0.00698 70 0.00324 -0.00802 -0.00022 -0.00323 0.00063 0.00330 71 -0.00002 0.00004 0.00002 -0.00002 -0.00022 0.00003 72 0.00143 -0.02334 -0.00010 -0.00548 0.00298 0.01001 73 0.00015 -0.00028 0.00235 -0.00004 0.00282 -0.00064 74 -0.00944 0.01807 0.00038 0.00577 -0.00225 -0.00679 75 0.00005 -0.00010 0.00001 -0.00003 0.00003 0.00003 76 -0.00843 -0.00844 0.00002 -0.00003 0.00009 0.00043 77 0.00000 0.00000 -0.00013 0.00009 0.00048 -0.00009 78 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 79 -0.00854 -0.00851 -0.00000 -0.00014 0.00010 0.00032 80 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 81 -0.00953 -0.00969 0.00008 0.00042 0.00002 0.00034 82 -0.01200 -0.01376 -0.00099 -0.00238 -0.00187 -0.01227 83 0.00016 -0.00021 -0.00376 -0.00354 -0.02846 0.00591 84 -0.00001 -0.00003 0.00001 -0.00001 0.00011 -0.00022 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0.00000 0.00000 0.00000 0.00000 370 0.00000 0.00000 0.00000 0.00000 center of mass -------------- x = 0.00000096 y = -0.00000017 z = 0.00000128 moments of inertia (a.u.) ------------------ 575.159276490784 -13.760878529544 -9.701486320647 -13.760878529544 1457.304438639982 2.873558739711 -9.701486320647 2.873558739711 2032.303954944035 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 1 1 0 0 0.000076 0.000038 0.000038 0.000000 1 0 1 0 -0.000080 -0.000040 -0.000040 0.000000 1 0 0 1 -0.000035 -0.000017 -0.000017 0.000000 2 2 0 0 -36.981075 -428.369885 -428.369885 819.758695 2 1 1 0 0.000100 -3.726463 -3.726463 7.453025 2 1 0 1 0.073224 -2.692929 -2.692929 5.459083 2 0 2 0 -37.065354 -189.557634 -189.557634 342.049914 2 0 1 1 -0.055872 0.829160 0.829160 -1.714192 2 0 0 2 -48.078996 -24.062224 -24.062224 0.045451 Task times cpu: 761.2s wall: 763.4s 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-C10H8-79732.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 34 is plotted max element 0.15971044673493945 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C10H8-79732.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 35 is plotted max element 0.15978733229450903 Task times cpu: 2.0s wall: 2.1s 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: 398 398 7.25e+04 3903 3.51e+04 0 0 1.08e+04 number of processes/call 1.14e+00 2.36e+00 1.06e+00 0.00e+00 0.00e+00 bytes total: 5.31e+08 9.02e+07 2.31e+08 0.00e+00 0.00e+00 8.61e+04 bytes remote: 2.70e+08 7.24e+07 9.72e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4188624 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 323192 46934200 maximum total K-bytes 324 46935 maximum total M-bytes 1 47 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, 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: 765.6s wall: 768.1s # MYMACHINENAME: Eric Bylaska - arrow1.emsl.pnl.gov :MYMACHINENAME