argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-4-21-7-25-183992.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 183992 ######################## # # NWChemJobId: 662519ec3c0a21ae57c12559 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Apr 21 06:51:31 2024 # - adding tag homolumoresubmitjob:79610:homolumoresubmitjob osmiles:FC(C(C(C(F)(F)F)(F)F)(F)F)F:osmiles to input deck. # # - pubchem_synonyms = ['1,1,1,2,2,3,3,4,4-nonafluorobutane', '1H-NONAFLUOROBUTANE', '375-17-7', '1H-Perfluorobutane', 'C4F9H', 'HFC-329p', 'SCHEMBL37506', 'CHEMBL504358', 'DTXSID20379700', 'MFCD00272355', 'AKOS016015310', '1,1,2,2,3,3,4,4,4-nonafluorobu # # - queue_number = 183992 # - mformula = C4F9H1 # - name = /srv/arrows/Projects/Work/homolumo-79610.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = FC(C(C(C(F)(F)F)(F)F)(F)F)F # - csmiles = FC(C(C(C(F)(F)F)(F)F)(F)F)F # - InChI = InChI=1S/C4HF9/c5-1(6)2(7,8)3(9,10)4(11,12)13/h1H # - InChIKey = ZQTIKDIHRRLSRV-UHFFFAOYSA-N # - pubchem_cid = 2775798 # - pubchem_smiles = C(C(C(C(F)(F)F)(F)F)(F)F)(F)F # - pubchem_iupac = 1,1,1,2,2,3,3,4,4-nonafluorobutane # - pubchem_synonym0 = 1,1,1,2,2,3,3,4,4-nonafluorobutane # - 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 # # # / # F / # | # / # _ / # \__ / # \__ | # \__ / # F \_/_____________ F # | # | # | # | # | | # | | # | | # | | # | | # | | # | | # | | # F _____________|_ ______________ F # / \_ _/ \ # | \__ __/ | # / \_ _/ \ # / \_ __/ \ # / \__ __/ \ # | \_ _/ | # / \\_/ \ # / / \ \ # | \ # / \ # / | # F / \ F # | \ # / \ # / \ # # # F F # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C4F9H1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:79610:homolumoresubmitjob osmiles:FC(C(C(C(F)(F)F)(F)F)(F)F)F:osmiles echo start dft-b3lyp-183992 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz F -0.274378 -1.243252 2.024815 C -1.181885 -0.648178 1.216601 F -2.238634 -0.257899 1.966625 C -0.568762 0.619468 0.580805 F -1.509483 1.152614 -0.237040 F -0.288150 1.509735 1.553556 C 0.742543 0.442276 -0.247261 F 1.066274 1.650318 -0.752607 F 1.729977 0.035642 0.573546 C 0.681990 -0.554845 -1.437727 F -0.247578 -0.192144 -2.322483 F 1.865272 -0.596103 -2.043864 F 0.386447 -1.787238 -0.990287 H -1.523357 -1.357616 0.465594 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) F 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 1.280000 2.096000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 1.280000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-183992.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 53 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-183992.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 54 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 183992 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow16 program = /home/bylaska/bin/nwchem date = Sun Apr 21 07:25:05 2024 compiled = Fri_Dec_16_23:31:25_2022 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.2.0 nwchem revision = v7.2.0-beta1-192-ge2a12cd ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-4-21-7-25-183992.nw prefix = dft-b3lyp-183992. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-183992.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C4F9H1 charge=0 mult=1 ----------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -0.28312972 -1.24551395 2.03339565 2 C 6.0000 -1.19063672 -0.65043995 1.22518165 3 F 9.0000 -2.24738572 -0.26016095 1.97520565 4 C 6.0000 -0.57751372 0.61720605 0.58938565 5 F 9.0000 -1.51823472 1.15035205 -0.22845935 6 F 9.0000 -0.29690172 1.50747305 1.56213665 7 C 6.0000 0.73379128 0.44001405 -0.23868035 8 F 9.0000 1.05752228 1.64805605 -0.74402635 9 F 9.0000 1.72122528 0.03338005 0.58212665 10 C 6.0000 0.67323828 -0.55710695 -1.42914635 11 F 9.0000 -0.25632972 -0.19440595 -2.31390235 12 F 9.0000 1.85652028 -0.59836495 -2.03528335 13 F 9.0000 0.37769528 -1.78949995 -0.98170635 14 H 1.0000 -1.53210872 -1.35987795 0.47417465 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1038.3361620718 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 14 geometry F -0.28312972 -1.24551395 2.03339565 C -1.19063672 -0.65043995 1.22518165 F -2.24738572 -0.26016095 1.97520565 C -0.57751372 0.61720605 0.58938565 F -1.51823472 1.15035205 -0.22845935 F -0.29690172 1.50747305 1.56213665 C 0.73379128 0.44001405 -0.23868035 F 1.05752228 1.64805605 -0.74402635 F 1.72122528 0.03338005 0.58212665 C 0.67323828 -0.55710695 -1.42914635 F -0.25632972 -0.19440595 -2.31390235 F 1.85652028 -0.59836495 -2.03528335 F 0.37769528 -1.78949995 -0.98170635 H -1.53210872 -1.35987795 0.47417465 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 F | 2.55700 | 1.35310 3 F | 2 C | 2.55747 | 1.35336 4 C | 2 C | 2.91966 | 1.54502 5 F | 4 C | 2.56201 | 1.35575 6 F | 4 C | 2.54767 | 1.34817 7 C | 4 C | 2.94980 | 1.56096 8 F | 7 C | 2.54906 | 1.34890 9 F | 7 C | 2.54525 | 1.34689 10 C | 7 C | 2.93676 | 1.55407 11 F | 10 C | 2.52011 | 1.33358 12 F | 10 C | 2.51359 | 1.33014 13 F | 10 C | 2.53980 | 1.34400 14 H | 2 C | 2.05617 | 1.08808 ------------------------------------------------------------------------------ number of included internuclear distances: 13 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 F | 2 C | 3 F | 108.63 1 F | 2 C | 4 C | 109.91 1 F | 2 C | 14 H | 109.63 3 F | 2 C | 4 C | 107.54 3 F | 2 C | 14 H | 109.00 4 C | 2 C | 14 H | 112.05 2 C | 4 C | 5 F | 107.19 2 C | 4 C | 6 F | 109.12 2 C | 4 C | 7 C | 117.29 5 F | 4 C | 6 F | 108.66 5 F | 4 C | 7 C | 107.91 6 F | 4 C | 7 C | 106.43 4 C | 7 C | 8 F | 107.38 4 C | 7 C | 9 F | 109.08 4 C | 7 C | 10 C | 116.52 8 F | 7 C | 9 F | 108.83 8 F | 7 C | 10 C | 107.28 9 F | 7 C | 10 C | 107.56 7 C | 10 C | 11 F | 111.15 7 C | 10 C | 12 F | 109.53 7 C | 10 C | 13 F | 109.99 11 F | 10 C | 12 F | 109.04 11 F | 10 C | 13 F | 108.48 12 F | 10 C | 13 F | 108.60 ------------------------------------------------------------------------------ number of included internuclear angles: 24 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (spherical) ----- 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 F (Fluorine) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.14271000E+04 0.001801 1 S 1.72235000E+03 0.013742 1 S 3.95746000E+02 0.068133 1 S 1.15139000E+02 0.233325 1 S 3.36026000E+01 0.589086 1 S 4.91901000E+00 0.299505 2 S 5.54441000E+01 0.114536 2 S 1.26323000E+01 0.920512 2 S 3.71756000E+00 -0.003378 3 P 5.54441000E+01 0.035461 3 P 1.26323000E+01 0.237451 3 P 3.71756000E+00 0.820458 4 S 1.16545000E+00 1.000000 5 P 1.16545000E+00 1.000000 6 S 3.21892000E-01 1.000000 7 P 3.21892000E-01 1.000000 8 S 1.07600000E-01 1.000000 9 P 1.07600000E-01 1.000000 10 D 3.50000000E+00 1.000000 11 D 8.75000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d F 6-311++G(2d,2p) 11 27 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=C4F9H1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d F 6-311++G(2d,2p) 11 27 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 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.53503758 -2.35368009 3.84256061 1.280 2 -2.24997715 -1.22915328 2.31525761 2.096 3 -4.24694320 -0.49163291 3.73259745 1.280 4 -1.09134268 1.16635031 1.11377738 2.096 5 -2.86904760 2.17385016 -0.43172557 1.280 6 -0.56106289 2.84871099 2.95201023 1.280 7 1.38666446 0.83150598 -0.45104046 2.096 8 1.99842734 3.11437434 -1.40600593 1.280 9 3.25264415 0.06307914 1.10005986 1.280 10 1.27223588 -1.05277949 -2.70069500 2.096 11 -0.48439293 -0.36737398 -4.37264140 1.280 12 3.50831463 -1.13074580 -3.84612784 1.280 13 0.71374059 -3.38166457 -1.85515600 1.280 14 -2.89526566 -2.56979671 0.89606016 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 56, 0 ) 0 2 ( 64, 0 ) 0 3 ( 55, 0 ) 0 4 ( 35, 0 ) 0 5 ( 56, 0 ) 0 6 ( 57, 0 ) 0 7 ( 34, 0 ) 0 8 ( 58, 0 ) 0 9 ( 55, 0 ) 0 10 ( 59, 0 ) 0 11 ( 56, 0 ) 0 12 ( 55, 0 ) 0 13 ( 53, 0 ) 0 14 ( 30, 0 ) 0 number of -cosmo- surface points = 723 molecular surface = 132.542 angstrom**2 molecular volume = 73.669 angstrom**3 G(cav/disp) = 1.523 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 9.000 1.280 2 6.000 2.096 3 9.000 1.280 4 6.000 2.096 5 9.000 1.280 6 9.000 1.280 7 6.000 2.096 8 9.000 1.280 9 9.000 1.280 10 6.000 2.096 11 9.000 1.280 12 9.000 1.280 13 9.000 1.280 14 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 14 No. of electrons : 106 Alpha electrons : 53 Beta electrons : 53 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: 361 number of shells: 149 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. --- ---------- --------- --------- --------- F 0.50 49 14.0 434 C 0.70 49 13.0 434 H 0.35 45 13.0 434 Grid pruning is: on Number of quadrature shells: 682 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -1045.84714965 Non-variational initial energy ------------------------------ Total energy = -1050.041950 1-e energy = -3527.164879 2-e energy = 1438.786767 HOMO = -0.309534 LUMO = 0.051504 WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-183992.movecs Time after variat. SCF: 12.9 Time prior to 1st pass: 12.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62082518 Stack Space remaining (MW): 62.26 62256964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -1051.4242077034 -2.09D+03 7.69D-03 5.91D+00 35.0 d= 0,ls=0.0,diis 2 -1050.6845287095 7.40D-01 4.76D-03 1.59D+01 58.0 d= 0,ls=0.0,diis 3 -1051.9339307272 -1.25D+00 7.69D-04 2.05D-01 80.6 d= 0,ls=0.0,diis 4 -1051.9430155663 -9.08D-03 2.84D-04 5.28D-02 103.4 d= 0,ls=0.0,diis 5 -1051.9465480500 -3.53D-03 3.84D-04 4.14D-03 128.7 Resetting Diis d= 0,ls=0.0,diis 6 -1051.9468278798 -2.80D-04 3.48D-04 1.06D-04 156.6 d= 0,ls=0.0,diis 7 -1051.9468355935 -7.71D-06 8.43D-05 9.01D-06 182.6 d= 0,ls=0.0,diis 8 -1051.9468348690 7.24D-07 5.30D-06 1.93D-05 208.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62079598 Stack Space remaining (MW): 62.26 62256964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -1051.9513166686 -4.48D-03 8.96D-04 3.70D-03 234.4 d= 0,ls=0.0,diis 2 -1051.9521036546 -7.87D-04 8.50D-05 1.74D-03 260.9 d= 0,ls=0.0,diis 3 -1051.9522021956 -9.85D-05 4.11D-05 7.44D-04 287.7 d= 0,ls=0.0,diis 4 -1051.9522548419 -5.26D-05 1.28D-05 1.46D-05 314.0 d= 0,ls=0.0,diis 5 -1051.9522558506 -1.01D-06 2.27D-06 2.12D-06 340.3 d= 0,ls=0.0,diis 6 -1051.9522559784 -1.28D-07 7.05D-07 3.08D-07 366.6 Total DFT energy = -1051.952255978359 One electron energy = -3525.967842712167 Coulomb energy = 1552.291224225256 Exchange-Corr. energy = -116.358407670885 Nuclear repulsion energy = 1038.336162071831 COSMO energy = -0.253391892394 Numeric. integr. density = 106.000041892268 Total iterative time = 353.8s COSMO solvation results ----------------------- gas phase energy = -1051.946834868982 sol phase energy = -1051.952255978359 (electrostatic) solvation energy = 0.005421109377 ( 3.40 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475711D+01 MO Center= 1.9D+00, -6.0D-01, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.547669 12 F s 299 0.471824 12 F s Vector 2 Occ=2.000000D+00 E=-2.475657D+01 MO Center= -2.6D-01, -1.9D-01, -2.3D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.547669 11 F s 272 0.471817 11 F s Vector 3 Occ=2.000000D+00 E=-2.475602D+01 MO Center= 3.8D-01, -1.8D+00, -9.8D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.547672 13 F s 326 0.471819 13 F s Vector 4 Occ=2.000000D+00 E=-2.475209D+01 MO Center= 1.7D+00, 3.3D-02, 5.8D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.547675 9 F s 218 0.471803 9 F s 176 -0.025986 7 C s Vector 5 Occ=2.000000D+00 E=-2.475134D+01 MO Center= 1.1D+00, 1.6D+00, -7.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.547675 8 F s 191 0.471809 8 F s 176 -0.027453 7 C s Vector 6 Occ=2.000000D+00 E=-2.474729D+01 MO Center= -3.0D-01, 1.5D+00, 1.6D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.547675 6 F s 137 0.471810 6 F s Vector 7 Occ=2.000000D+00 E=-2.474668D+01 MO Center= -1.5D+00, 1.2D+00, -2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.547675 5 F s 110 0.471800 5 F s Vector 8 Occ=2.000000D+00 E=-2.473471D+01 MO Center= -2.8D-01, -1.2D+00, 2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.547678 1 F s 2 0.471830 1 F s Vector 9 Occ=2.000000D+00 E=-2.473421D+01 MO Center= -2.2D+00, -2.6D-01, 2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.547678 3 F s 56 0.471836 3 F s Vector 10 Occ=2.000000D+00 E=-1.047735D+01 MO Center= 6.7D-01, -5.6D-01, -1.4D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.563382 10 C s 245 0.463098 10 C s Vector 11 Occ=2.000000D+00 E=-1.041894D+01 MO Center= 7.3D-01, 4.4D-01, -2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563199 7 C s 164 0.463139 7 C s Vector 12 Occ=2.000000D+00 E=-1.040993D+01 MO Center= -5.8D-01, 6.2D-01, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.563190 4 C s 83 0.463152 4 C s Vector 13 Occ=2.000000D+00 E=-1.038272D+01 MO Center= -1.2D+00, -6.5D-01, 1.2D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.563197 2 C s 29 0.463135 2 C s Vector 14 Occ=2.000000D+00 E=-1.370100D+00 MO Center= 7.2D-01, -6.4D-01, -1.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 0.295580 12 F s 276 0.285963 11 F s 330 0.273789 13 F s 307 0.254209 12 F s 280 0.251549 11 F s 249 0.241179 10 C s 334 0.241090 13 F s 253 -0.164724 10 C s 299 -0.101442 12 F s 272 -0.098288 11 F s Vector 15 Occ=2.000000D+00 E=-1.336729D+00 MO Center= 1.2D-01, 7.7D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.265526 6 F s 195 0.245833 8 F s 222 0.236717 9 F s 114 0.232066 5 F s 145 0.230239 6 F s 199 0.211701 8 F s 118 0.210067 5 F s 226 0.209880 9 F s 176 0.167631 7 C s 87 0.149430 4 C s Vector 16 Occ=2.000000D+00 E=-1.318132D+00 MO Center= 1.0D-01, 5.6D-01, 4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.283537 9 F s 176 0.277518 7 C s 195 0.259983 8 F s 226 0.240035 9 F s 199 0.225414 8 F s 114 -0.215133 5 F s 141 -0.208375 6 F s 118 -0.183260 5 F s 60 -0.179620 3 F s 145 -0.179058 6 F s Vector 17 Occ=2.000000D+00 E=-1.302082D+00 MO Center= -1.0D+00, -2.8D-01, 1.5D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.349626 1 F s 60 0.318180 3 F s 10 0.297691 1 F s 95 -0.286346 4 C s 64 0.269654 3 F s 41 0.213214 2 C s 114 -0.214168 5 F s 118 -0.180793 5 F s 141 -0.173650 6 F s 33 0.160125 2 C s Vector 18 Occ=2.000000D+00 E=-1.279766D+00 MO Center= 4.3D-01, -2.7D-01, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.439557 11 F s 280 0.358934 11 F s 303 -0.251062 12 F s 307 -0.205785 12 F s 330 -0.202573 13 F s 195 0.175342 8 F s 334 -0.164532 13 F s 272 -0.148506 11 F s 199 0.141658 8 F s 222 -0.123310 9 F s Vector 19 Occ=2.000000D+00 E=-1.278130D+00 MO Center= 1.1D+00, -9.8D-01, -1.4D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 0.412424 12 F s 330 -0.399709 13 F s 307 0.338812 12 F s 334 -0.328971 13 F s 176 -0.152953 7 C s 299 -0.139201 12 F s 326 0.135157 13 F s 222 -0.120766 9 F s 226 -0.100784 9 F s 195 0.085810 8 F s Vector 20 Occ=2.000000D+00 E=-1.267314D+00 MO Center= 6.2D-01, 5.6D-01, -2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.340061 8 F s 222 -0.311209 9 F s 199 0.286147 8 F s 226 -0.260177 9 F s 141 -0.202600 6 F s 330 0.194678 13 F s 276 -0.191638 11 F s 145 -0.167837 6 F s 114 0.166364 5 F s 280 -0.165295 11 F s Vector 21 Occ=2.000000D+00 E=-1.261974D+00 MO Center= -4.2D-01, 1.1D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.379906 5 F s 141 -0.362847 6 F s 118 0.321142 5 F s 145 -0.301787 6 F s 222 0.205173 9 F s 195 -0.182720 8 F s 226 0.176121 9 F s 199 -0.153176 8 F s 110 -0.128548 5 F s 137 0.122599 6 F s Vector 22 Occ=2.000000D+00 E=-1.248908D+00 MO Center= -1.3D+00, -6.9D-01, 1.9D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -0.424001 3 F s 6 0.416956 1 F s 64 -0.345849 3 F s 10 0.341618 1 F s 56 0.143038 3 F s 2 -0.140741 1 F s 95 0.127875 4 C s 55 0.088407 3 F s 1 -0.086995 1 F s 114 0.075123 5 F s Vector 23 Occ=2.000000D+00 E=-8.575149D-01 MO Center= 7.5D-02, 2.4D-01, 2.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.295404 7 C s 87 0.269885 4 C s 249 0.165932 10 C s 176 -0.154971 7 C s 172 0.152627 7 C s 33 0.151388 2 C s 91 0.142543 4 C s 222 -0.138072 9 F s 114 -0.130741 5 F s 195 -0.129113 8 F s Vector 24 Occ=2.000000D+00 E=-7.994946D-01 MO Center= -1.3D-01, -1.5D-01, 2.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 -0.258248 10 C s 33 0.256213 2 C s 87 0.202979 4 C s 168 -0.161364 7 C s 95 -0.140783 4 C s 60 -0.114682 3 F s 303 0.113146 12 F s 6 -0.110421 1 F s 91 0.110417 4 C s 64 -0.104870 3 F s Vector 25 Occ=2.000000D+00 E=-7.429814D-01 MO Center= -1.1D-02, -1.0D-01, -5.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.285850 7 C s 257 -0.269579 10 C s 249 0.243352 10 C s 33 0.239799 2 C s 41 -0.187202 2 C s 95 0.184535 4 C s 168 -0.160564 7 C s 303 -0.118075 12 F s 60 -0.115326 3 F s 307 -0.112999 12 F s Vector 26 Occ=2.000000D+00 E=-7.024171D-01 MO Center= 3.0D-02, -7.0D-03, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -0.375268 7 C s 95 0.352737 4 C s 257 0.206766 10 C s 87 -0.194934 4 C s 33 0.152951 2 C s 168 0.149004 7 C s 249 -0.149378 10 C s 41 -0.125777 2 C s 141 0.108394 6 F s 145 0.101341 6 F s Vector 27 Occ=2.000000D+00 E=-6.612709D-01 MO Center= 1.8D-01, 5.1D-02, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.248059 7 C s 95 -0.208174 4 C s 171 -0.120105 7 C pz 252 0.117847 10 C pz 88 -0.113658 4 C px 198 -0.114053 8 F pz 251 0.104101 10 C py 333 0.102228 13 F pz 170 -0.098296 7 C py 202 -0.095558 8 F pz Vector 28 Occ=2.000000D+00 E=-6.568247D-01 MO Center= 6.7D-01, -5.8D-02, -7.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.191150 4 C s 250 -0.173065 10 C px 304 0.167834 12 F px 257 -0.144324 10 C s 279 0.137586 11 F pz 169 -0.127421 7 C px 307 0.123863 12 F s 308 0.124222 12 F px 303 0.122040 12 F s 176 0.120722 7 C s Vector 29 Occ=2.000000D+00 E=-6.524672D-01 MO Center= 4.7D-01, -4.5D-01, -1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.198656 4 C s 332 0.197714 13 F py 277 -0.160482 11 F px 251 -0.156075 10 C py 336 0.146893 13 F py 328 0.137366 13 F py 334 -0.135606 13 F s 252 0.132850 10 C pz 330 -0.125564 13 F s 41 -0.123522 2 C s Vector 30 Occ=2.000000D+00 E=-6.313169D-01 MO Center= -2.3D-01, 9.2D-02, -8.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.151718 5 F px 95 -0.137025 4 C s 90 -0.135547 4 C pz 41 0.125427 2 C s 119 0.124355 5 F px 143 0.113190 6 F py 35 -0.108565 2 C py 250 0.108596 10 C px 279 -0.108658 11 F pz 111 0.105899 5 F px Vector 31 Occ=2.000000D+00 E=-6.277244D-01 MO Center= 2.4D-01, 5.2D-02, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.273931 7 C s 95 -0.158635 4 C s 304 -0.156902 12 F px 197 0.138496 8 F py 332 -0.124858 13 F py 117 -0.117252 5 F pz 250 0.113625 10 C px 308 -0.111756 12 F px 201 0.108676 8 F py 300 -0.108211 12 F px Vector 32 Occ=2.000000D+00 E=-6.189605D-01 MO Center= -4.8D-01, 2.3D-01, 9.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.152838 2 C pz 41 -0.150110 2 C s 144 -0.150802 6 F pz 7 -0.136373 1 F px 116 0.135412 5 F py 143 -0.129564 6 F py 148 -0.115146 6 F pz 120 0.108986 5 F py 11 -0.107367 1 F px 145 -0.105724 6 F s Vector 33 Occ=2.000000D+00 E=-6.040935D-01 MO Center= 3.4D-01, 4.8D-01, 2.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.189163 8 F py 223 -0.152635 9 F px 201 0.138918 8 F py 170 -0.131727 7 C py 193 0.130282 8 F py 41 0.127939 2 C s 225 -0.124574 9 F pz 144 -0.119545 6 F pz 227 -0.115602 9 F px 95 -0.114912 4 C s Vector 34 Occ=2.000000D+00 E=-5.920249D-01 MO Center= -1.1D+00, -4.2D-01, 1.6D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.202110 1 F pz 61 0.199693 3 F px 63 -0.176990 3 F pz 34 -0.174230 2 C px 13 0.159259 1 F pz 65 0.149388 3 F px 5 0.139521 1 F pz 57 0.137597 3 F px 67 -0.135221 3 F pz 64 -0.122674 3 F s Vector 35 Occ=2.000000D+00 E=-5.851116D-01 MO Center= -9.2D-01, -4.1D-02, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.155829 2 C pz 8 0.150722 1 F py 61 0.140727 3 F px 115 0.136430 5 F px 144 0.136107 6 F pz 12 0.124201 1 F py 143 0.121448 6 F py 65 0.117723 3 F px 41 -0.116081 2 C s 90 -0.113001 4 C pz Vector 36 Occ=2.000000D+00 E=-5.299369D-01 MO Center= 6.6D-01, 3.9D-01, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 0.171229 9 F py 196 0.168756 8 F px 95 0.164778 4 C s 306 0.159963 12 F pz 228 0.148153 9 F py 200 0.141904 8 F px 310 0.131434 12 F pz 142 0.130711 6 F px 220 0.120001 9 F py 116 -0.117061 5 F py Vector 37 Occ=2.000000D+00 E=-5.192891D-01 MO Center= 4.7D-01, -3.6D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 0.193851 13 F pz 332 0.174958 13 F py 337 0.167153 13 F pz 305 0.152242 12 F py 95 -0.150750 4 C s 336 0.149778 13 F py 198 0.148316 8 F pz 329 0.135685 13 F pz 202 0.129781 8 F pz 309 0.126395 12 F py Vector 38 Occ=2.000000D+00 E=-5.163735D-01 MO Center= 5.2D-01, -4.8D-01, -1.4D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.210601 11 F pz 331 0.200946 13 F px 305 -0.180148 12 F py 283 0.172086 11 F pz 335 0.171714 13 F px 278 0.151686 11 F py 309 -0.150828 12 F py 275 0.145291 11 F pz 327 0.140283 13 F px 41 -0.133732 2 C s Vector 39 Occ=2.000000D+00 E=-5.126310D-01 MO Center= 9.8D-02, -1.9D-01, -8.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.224176 4 C s 306 0.184419 12 F pz 331 -0.170233 13 F px 278 -0.158940 11 F py 310 0.148871 12 F pz 277 -0.146372 11 F px 335 -0.141799 13 F px 282 -0.135078 11 F py 302 0.127595 12 F pz 116 0.126345 5 F py Vector 40 Occ=2.000000D+00 E=-4.981119D-01 MO Center= 2.1D-01, 2.2D-01, 4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.225479 2 C s 257 -0.214791 10 C s 225 -0.194065 9 F pz 223 0.172276 9 F px 229 -0.168719 9 F pz 95 -0.165457 4 C s 227 0.147725 9 F px 221 -0.135647 9 F pz 142 0.129820 6 F px 176 0.124362 7 C s Vector 41 Occ=2.000000D+00 E=-4.931748D-01 MO Center= 4.3D-01, 1.3D-01, -1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.210753 8 F pz 41 0.200322 2 C s 95 -0.193054 4 C s 333 0.179787 13 F pz 202 0.178568 8 F pz 337 0.156263 13 F pz 194 0.146772 8 F pz 224 -0.137247 9 F py 278 -0.126190 11 F py 329 0.125072 13 F pz Vector 42 Occ=2.000000D+00 E=-4.887732D-01 MO Center= -1.8D-01, 5.1D-01, -5.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.193532 6 F px 117 0.190002 5 F pz 176 -0.170788 7 C s 121 0.164524 5 F pz 146 0.165219 6 F px 115 -0.147968 5 F px 119 -0.136064 5 F px 138 0.135031 6 F px 113 0.132660 5 F pz 278 -0.126660 11 F py Vector 43 Occ=2.000000D+00 E=-4.792703D-01 MO Center= -4.0D-03, 9.5D-02, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 0.203420 13 F pz 337 0.177764 13 F pz 196 0.156263 8 F px 115 0.154846 5 F px 329 0.141800 13 F pz 278 -0.140850 11 F py 200 0.137347 8 F px 119 0.123984 5 F px 257 -0.123535 10 C s 62 -0.122126 3 F py Vector 44 Occ=2.000000D+00 E=-4.768804D-01 MO Center= 6.8D-01, 5.0D-02, -9.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 305 0.194873 12 F py 304 0.178368 12 F px 309 0.171450 12 F py 144 0.165145 6 F pz 306 0.162500 12 F pz 308 0.148747 12 F px 277 0.146721 11 F px 310 0.146727 12 F pz 148 0.139712 6 F pz 301 0.135815 12 F py Vector 45 Occ=2.000000D+00 E=-4.719019D-01 MO Center= -7.4D-01, -4.0D-01, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.244174 1 F py 62 -0.235924 3 F py 12 0.211747 1 F py 66 -0.205040 3 F py 4 0.170416 1 F py 58 -0.164657 3 F py 61 -0.149549 3 F px 176 -0.147984 7 C s 65 -0.130145 3 F px 278 0.115159 11 F py Vector 46 Occ=2.000000D+00 E=-4.660513D-01 MO Center= -1.6D-01, 8.2D-02, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.188714 1 F pz 13 0.167137 1 F pz 116 0.165651 5 F py 224 0.149436 9 F py 120 0.142307 5 F py 5 0.131461 1 F pz 228 0.131450 9 F py 143 0.127087 6 F py 223 0.117217 9 F px 112 0.115301 5 F py Vector 47 Occ=2.000000D+00 E=-4.646588D-01 MO Center= 4.6D-01, 5.7D-01, -2.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -0.198165 8 F px 142 0.191827 6 F px 200 -0.175911 8 F px 146 0.170363 6 F px 198 -0.151568 8 F pz 224 0.150933 9 F py 192 -0.138470 8 F px 305 -0.138312 12 F py 228 0.135628 9 F py 138 0.133869 6 F px Vector 48 Occ=2.000000D+00 E=-4.585884D-01 MO Center= -4.0D-02, 1.9D-01, -2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.184696 11 F py 282 0.159968 11 F py 331 -0.154889 13 F px 176 0.148618 7 C s 224 -0.146719 9 F py 116 0.144590 5 F py 117 0.141047 5 F pz 333 -0.140235 13 F pz 335 -0.140379 13 F px 142 0.135187 6 F px Vector 49 Occ=2.000000D+00 E=-4.557471D-01 MO Center= 7.3D-02, -1.5D-01, -7.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 -0.179830 13 F px 306 0.173014 12 F pz 277 0.168546 11 F px 335 -0.163173 13 F px 116 -0.156504 5 F py 310 0.154556 12 F pz 281 0.150857 11 F px 120 -0.137858 5 F py 117 -0.130749 5 F pz 95 -0.126837 4 C s Vector 50 Occ=2.000000D+00 E=-4.502925D-01 MO Center= -1.0D+00, -3.1D-01, 1.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.249505 3 F pz 67 0.226211 3 F pz 7 0.205323 1 F px 11 0.179193 1 F px 61 0.179738 3 F px 59 0.174744 3 F pz 65 0.155285 3 F px 3 0.142136 1 F px 57 0.124818 3 F px 62 -0.121838 3 F py Vector 51 Occ=2.000000D+00 E=-4.425045D-01 MO Center= -3.3D-01, -2.7D-01, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -0.244016 7 C s 9 0.229281 1 F pz 13 0.201111 1 F pz 5 0.159521 1 F pz 62 0.129118 3 F py 37 0.119774 2 C s 224 -0.118529 9 F py 66 0.111734 3 F py 223 -0.110760 9 F px 228 -0.106842 9 F py Vector 52 Occ=2.000000D+00 E=-4.065194D-01 MO Center= 5.2D-03, -1.3D-01, 1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.143731 4 C s 95 0.141658 4 C s 87 0.130780 4 C s 257 -0.127844 10 C s 171 0.125153 7 C pz 225 -0.123379 9 F pz 253 -0.123746 10 C s 229 -0.120685 9 F pz 8 -0.119053 1 F py 62 -0.117429 3 F py Vector 53 Occ=2.000000D+00 E=-3.771597D-01 MO Center= -5.6D-01, 9.9D-02, 7.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.162315 2 C py 8 0.153489 1 F py 12 0.141406 1 F py 62 0.138250 3 F py 88 0.136671 4 C px 66 0.134821 3 F py 90 -0.115305 4 C pz 31 -0.113010 2 C py 89 0.108777 4 C py 4 0.107680 1 F py Vector 54 Occ=0.000000D+00 E=-1.090531D-02 MO Center= -2.8D-01, -6.3D-02, 7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 355 1.713019 14 H s 257 1.386624 10 C s 95 -1.273982 4 C s 44 0.694821 2 C pz 179 0.660110 7 C pz 97 0.599524 4 C py 43 0.458469 2 C py 41 -0.427395 2 C s 354 0.389333 14 H s 311 -0.309025 12 F s Vector 55 Occ=0.000000D+00 E=-8.721076D-03 MO Center= -3.6D-01, 2.4D-01, 4.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.359653 4 C s 41 -0.827956 2 C s 257 -0.602283 10 C s 43 -0.493898 2 C py 97 -0.481101 4 C py 122 0.349786 5 F s 230 -0.315853 9 F s 98 0.299862 4 C pz 14 -0.297957 1 F s 203 0.294651 8 F s Vector 56 Occ=0.000000D+00 E= 1.253483D-02 MO Center= -9.5D-01, -1.3D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.674307 2 C s 176 -4.090631 7 C s 355 -3.167294 14 H s 257 2.356493 10 C s 44 -1.328861 2 C pz 96 0.851031 4 C px 260 0.800499 10 C pz 177 0.792753 7 C px 95 -0.766346 4 C s 97 0.719123 4 C py Vector 57 Occ=0.000000D+00 E= 2.066381D-02 MO Center= 4.4D-01, -4.7D-01, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.946151 2 C s 176 -2.050400 7 C s 177 1.250880 7 C px 98 -1.065677 4 C pz 44 -0.939614 2 C pz 42 0.910467 2 C px 260 -0.907746 10 C pz 311 -0.682228 12 F s 96 0.653991 4 C px 253 0.602905 10 C s Vector 58 Occ=0.000000D+00 E= 4.329840D-02 MO Center= -4.9D-02, 9.6D-01, 5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.097373 10 C s 95 -6.500334 4 C s 41 5.959108 2 C s 176 -5.232625 7 C s 97 2.627925 4 C py 179 2.629558 7 C pz 260 1.636394 10 C pz 259 1.382411 10 C py 42 1.325557 2 C px 178 1.280019 7 C py Vector 59 Occ=0.000000D+00 E= 5.077477D-02 MO Center= -7.3D-01, -7.3D-01, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.060424 4 C s 41 -4.068123 2 C s 97 -2.207260 4 C py 44 1.859620 2 C pz 43 -1.390723 2 C py 176 -1.371800 7 C s 257 1.224625 10 C s 14 -0.988639 1 F s 178 0.924710 7 C py 96 -0.477338 4 C px Vector 60 Occ=0.000000D+00 E= 5.540124D-02 MO Center= 4.9D-01, -1.1D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.942673 4 C s 41 -4.217776 2 C s 176 -2.954074 7 C s 97 -2.378893 4 C py 258 1.245861 10 C px 44 1.167811 2 C pz 177 1.045820 7 C px 42 -1.021740 2 C px 257 0.850601 10 C s 98 -0.760649 4 C pz Vector 61 Occ=0.000000D+00 E= 5.726452D-02 MO Center= 6.4D-02, 4.8D-02, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 11.975067 7 C s 95 -6.967841 4 C s 257 -5.452703 10 C s 177 -2.780844 7 C px 178 -2.610687 7 C py 260 -2.410045 10 C pz 41 2.365116 2 C s 97 1.327087 4 C py 96 -1.318551 4 C px 259 -0.993643 10 C py Vector 62 Occ=0.000000D+00 E= 6.517576D-02 MO Center= -1.1D-01, -6.1D-01, -4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.156294 7 C s 95 -3.371479 4 C s 41 2.732417 2 C s 259 -2.058917 10 C py 98 1.859132 4 C pz 257 -1.676186 10 C s 44 -1.585226 2 C pz 355 -1.480089 14 H s 177 -1.174424 7 C px 338 -1.102776 13 F s Vector 63 Occ=0.000000D+00 E= 7.094664D-02 MO Center= -5.6D-03, 3.6D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 8.551426 7 C s 95 -7.124115 4 C s 96 -3.267551 4 C px 177 -3.211666 7 C px 258 1.737512 10 C px 257 -1.587863 10 C s 97 1.327402 4 C py 42 0.983966 2 C px 260 0.743625 10 C pz 43 -0.738269 2 C py Vector 64 Occ=0.000000D+00 E= 7.786289D-02 MO Center= 2.4D-01, 6.1D-02, -3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 355 -2.710211 14 H s 98 2.673564 4 C pz 43 -2.125814 2 C py 179 -1.948226 7 C pz 178 1.905228 7 C py 176 1.387028 7 C s 42 -1.288234 2 C px 44 -1.064494 2 C pz 259 -0.885481 10 C py 230 0.862406 9 F s Vector 65 Occ=0.000000D+00 E= 8.408452D-02 MO Center= -3.6D-01, -3.1D-01, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.301245 4 C s 41 -8.199008 2 C s 176 -6.578266 7 C s 355 3.437774 14 H s 177 1.938457 7 C px 44 1.716047 2 C pz 97 -1.658794 4 C py 259 -1.512661 10 C py 178 1.504669 7 C py 96 1.473503 4 C px Vector 66 Occ=0.000000D+00 E= 9.514411D-02 MO Center= -2.5D-01, -5.4D-02, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.305677 2 C s 176 -4.819765 7 C s 257 4.669286 10 C s 95 -4.487029 4 C s 44 -2.434225 2 C pz 355 -1.905097 14 H s 97 1.773330 4 C py 259 1.429669 10 C py 177 1.376191 7 C px 179 1.300225 7 C pz Vector 67 Occ=0.000000D+00 E= 1.029214D-01 MO Center= 2.7D-01, 5.4D-02, -2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 12.020172 7 C s 257 -7.542916 10 C s 95 -3.634903 4 C s 259 -2.589800 10 C py 260 -2.281242 10 C pz 355 -2.211046 14 H s 98 -1.782808 4 C pz 178 -1.567424 7 C py 96 -1.538010 4 C px 43 -1.358727 2 C py Vector 68 Occ=0.000000D+00 E= 1.053668D-01 MO Center= 6.0D-02, -1.3D-01, -4.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.309760 4 C s 41 -7.001951 2 C s 179 2.955741 7 C pz 43 -2.789387 2 C py 260 -2.481138 10 C pz 257 -1.787999 10 C s 258 1.736772 10 C px 176 -1.377985 7 C s 259 1.061612 10 C py 97 -1.040802 4 C py Vector 69 Occ=0.000000D+00 E= 1.175953D-01 MO Center= 1.3D-02, 1.9D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.861968 10 C s 176 -7.199039 7 C s 41 5.444559 2 C s 96 5.337881 4 C px 177 -3.073409 7 C px 95 -3.027355 4 C s 179 2.470631 7 C pz 260 2.475910 10 C pz 98 -2.453525 4 C pz 42 -2.331020 2 C px Vector 70 Occ=0.000000D+00 E= 1.216389D-01 MO Center= -4.7D-01, -7.8D-02, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.747848 4 C s 41 -13.148129 2 C s 176 -8.076173 7 C s 177 3.714850 7 C px 178 -3.677552 7 C py 43 -3.079314 2 C py 257 2.842790 10 C s 179 -2.803763 7 C pz 258 -2.473107 10 C px 44 2.378495 2 C pz Vector 71 Occ=0.000000D+00 E= 1.246674D-01 MO Center= -7.6D-01, -6.9D-01, -3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 43.677824 7 C s 95 -36.703025 4 C s 257 -16.697920 10 C s 177 -8.539556 7 C px 355 5.503302 14 H s 97 4.661403 4 C py 178 -4.558108 7 C py 98 4.294220 4 C pz 96 -4.068023 4 C px 41 4.027969 2 C s Vector 72 Occ=0.000000D+00 E= 1.322406D-01 MO Center= -7.7D-01, -6.6D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 18.404825 7 C s 95 -13.723813 4 C s 355 -7.372931 14 H s 98 6.109646 4 C pz 41 5.162780 2 C s 96 -4.118559 4 C px 177 -3.995253 7 C px 43 -3.440959 2 C py 44 -2.818722 2 C pz 42 -1.805529 2 C px Vector 73 Occ=0.000000D+00 E= 1.396045D-01 MO Center= -6.0D-02, 4.6D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 26.827068 2 C s 257 -23.200789 10 C s 96 11.792183 4 C px 179 -10.786768 7 C pz 178 -9.289581 7 C py 97 8.457027 4 C py 177 6.453600 7 C px 98 -6.023987 4 C pz 43 5.511707 2 C py 260 -4.790495 10 C pz Vector 74 Occ=0.000000D+00 E= 1.538070D-01 MO Center= -2.4D-01, -1.0D-01, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.965973 2 C s 95 -12.573580 4 C s 176 -5.711836 7 C s 97 5.606243 4 C py 98 -3.475992 4 C pz 177 2.419263 7 C px 43 2.400869 2 C py 42 1.696453 2 C px 179 1.591063 7 C pz 91 -1.490450 4 C s Vector 75 Occ=0.000000D+00 E= 1.584270D-01 MO Center= -4.2D-01, -5.2D-01, 3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.576873 2 C s 95 -4.334218 4 C s 96 3.869746 4 C px 97 3.565465 4 C py 178 -3.283239 7 C py 257 -3.053718 10 C s 98 -2.201878 4 C pz 43 2.182506 2 C py 177 1.479627 7 C px 42 -1.100100 2 C px Vector 76 Occ=0.000000D+00 E= 1.607355D-01 MO Center= 9.9D-02, 3.8D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 38.292171 4 C s 257 -31.564448 10 C s 176 28.016452 7 C s 41 -27.829247 2 C s 179 -10.703994 7 C pz 97 -9.232023 4 C py 43 -6.652742 2 C py 178 -6.308569 7 C py 259 -5.940704 10 C py 260 -5.797246 10 C pz Vector 77 Occ=0.000000D+00 E= 1.774091D-01 MO Center= 4.3D-01, -4.9D-01, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -15.752583 10 C s 176 14.391013 7 C s 260 -3.682980 10 C pz 41 -3.600664 2 C s 259 -2.485885 10 C py 178 -2.448036 7 C py 95 2.190992 4 C s 179 -2.167495 7 C pz 172 1.494244 7 C s 355 1.452607 14 H s Vector 78 Occ=0.000000D+00 E= 1.861062D-01 MO Center= -3.2D-01, -4.1D-01, -7.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.901233 10 C s 41 -10.474269 2 C s 179 6.402655 7 C pz 95 -6.142238 4 C s 96 -4.818104 4 C px 176 -3.884161 7 C s 178 3.362622 7 C py 44 3.007471 2 C pz 260 3.001226 10 C pz 259 2.817235 10 C py Vector 79 Occ=0.000000D+00 E= 1.982514D-01 MO Center= -5.4D-01, -3.4D-01, 4.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 21.528981 7 C s 95 -19.340113 4 C s 257 -7.744165 10 C s 177 -3.592140 7 C px 96 -3.464325 4 C px 354 3.264439 14 H s 355 3.203328 14 H s 43 2.464626 2 C py 179 2.404054 7 C pz 37 -2.263452 2 C s Vector 80 Occ=0.000000D+00 E= 2.122818D-01 MO Center= -6.5D-01, -1.8D-02, 6.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.159065 4 C s 41 -24.843766 2 C s 176 -9.729380 7 C s 257 6.785381 10 C s 97 -6.444977 4 C py 43 -5.142371 2 C py 44 3.211586 2 C pz 42 -2.488366 2 C px 260 1.911682 10 C pz 98 1.836068 4 C pz Vector 81 Occ=0.000000D+00 E= 2.186210D-01 MO Center= 7.3D-01, 2.3D-01, -7.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 27.960413 7 C s 257 -18.001447 10 C s 41 -4.924970 2 C s 177 -3.666909 7 C px 179 -3.638899 7 C pz 178 -3.586636 7 C py 260 -3.109262 10 C pz 259 -3.037440 10 C py 98 2.774630 4 C pz 95 -2.445049 4 C s Vector 82 Occ=0.000000D+00 E= 2.251505D-01 MO Center= -7.0D-02, -1.2D-02, -1.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 7.550406 7 C s 95 -4.122961 4 C s 96 -1.984701 4 C px 257 -1.596511 10 C s 92 1.377409 4 C px 338 -1.257688 13 F s 39 0.992837 2 C py 93 0.982659 4 C py 179 0.962643 7 C pz 177 -0.949415 7 C px Vector 83 Occ=0.000000D+00 E= 2.382770D-01 MO Center= 1.4D-01, -3.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 26.252331 7 C s 41 -12.996767 2 C s 257 -7.550148 10 C s 95 -6.858951 4 C s 96 -5.966280 4 C px 177 -5.188373 7 C px 98 4.370437 4 C pz 97 -2.571568 4 C py 203 -2.117378 8 F s 43 -2.048761 2 C py Vector 84 Occ=0.000000D+00 E= 2.393237D-01 MO Center= -4.5D-01, -2.0D-01, 2.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.709578 4 C s 257 -5.622416 10 C s 176 5.162922 7 C s 41 -4.904421 2 C s 97 -2.152022 4 C py 179 -1.850713 7 C pz 43 -1.647189 2 C py 260 -1.461364 10 C pz 259 -1.374969 10 C py 98 1.274699 4 C pz Vector 85 Occ=0.000000D+00 E= 2.436079D-01 MO Center= 2.6D-02, 7.0D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.251347 2 C s 355 -2.500635 14 H s 253 2.037292 10 C s 98 1.646063 4 C pz 44 -1.561003 2 C pz 172 1.549203 7 C s 97 1.536258 4 C py 122 -1.486152 5 F s 177 1.349161 7 C px 230 -1.185006 9 F s Vector 86 Occ=0.000000D+00 E= 2.493998D-01 MO Center= 2.6D-01, -1.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 5.498594 7 C s 257 -5.017767 10 C s 95 -4.597192 4 C s 41 3.858309 2 C s 37 -1.988010 2 C s 260 -1.841497 10 C pz 230 1.708411 9 F s 44 -1.413684 2 C pz 178 -1.204825 7 C py 173 -1.089963 7 C px Vector 87 Occ=0.000000D+00 E= 2.570839D-01 MO Center= 2.4D-01, -3.1D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.227294 4 C s 257 -7.670187 10 C s 41 -6.270561 2 C s 176 3.092359 7 C s 179 -2.843104 7 C pz 97 -2.691728 4 C py 178 -2.422690 7 C py 260 -2.187328 10 C pz 311 -2.006333 12 F s 203 -1.989064 8 F s Vector 88 Occ=0.000000D+00 E= 2.631301D-01 MO Center= -3.7D-01, 4.3D-01, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.970424 2 C s 176 -6.521240 7 C s 257 5.926429 10 C s 95 -4.897201 4 C s 122 2.007628 5 F s 44 -1.558148 2 C pz 355 -1.565540 14 H s 354 -1.433738 14 H s 93 -1.390004 4 C py 96 1.376100 4 C px Vector 89 Occ=0.000000D+00 E= 2.715736D-01 MO Center= 4.1D-01, 4.1D-01, 5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 15.411165 7 C s 257 -10.378912 10 C s 95 -8.454740 4 C s 41 4.278345 2 C s 178 -2.879643 7 C py 177 -2.753906 7 C px 260 -2.370231 10 C pz 259 -2.260962 10 C py 179 -2.043208 7 C pz 97 1.873755 4 C py Vector 90 Occ=0.000000D+00 E= 2.759453D-01 MO Center= -2.8D-01, 1.6D-01, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.040519 2 C s 257 -9.022219 10 C s 176 6.691208 7 C s 95 -6.543257 4 C s 43 2.125276 2 C py 178 -2.020287 7 C py 44 -1.861979 2 C pz 97 1.777382 4 C py 260 -1.777631 10 C pz 284 1.627840 11 F s Vector 91 Occ=0.000000D+00 E= 2.904162D-01 MO Center= 7.4D-02, -2.7D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.757178 4 C s 41 -13.906448 2 C s 176 -10.980617 7 C s 97 -4.459861 4 C py 44 3.375286 2 C pz 177 3.013092 7 C px 354 2.398858 14 H s 96 2.342288 4 C px 42 -1.716213 2 C px 355 1.723647 14 H s Vector 92 Occ=0.000000D+00 E= 2.961509D-01 MO Center= -9.3D-02, -1.1D-01, 5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 29.661685 4 C s 176 -25.443759 7 C s 177 7.057875 7 C px 96 6.454570 4 C px 98 -4.056363 4 C pz 97 -3.731259 4 C py 41 -3.705959 2 C s 179 -3.359781 7 C pz 311 2.137422 12 F s 257 -1.941491 10 C s Vector 93 Occ=0.000000D+00 E= 3.048981D-01 MO Center= 1.8D-01, 2.0D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 12.492776 7 C s 41 -6.664947 2 C s 257 -4.424956 10 C s 177 -3.273459 7 C px 178 -1.969191 7 C py 260 -1.977635 10 C pz 97 -1.849677 4 C py 44 1.665214 2 C pz 96 -1.374108 4 C px 203 -1.280657 8 F s Vector 94 Occ=0.000000D+00 E= 3.162143D-01 MO Center= 3.8D-01, -2.9D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.630924 4 C s 176 -4.248749 7 C s 41 -2.863084 2 C s 96 2.226291 4 C px 260 -2.078013 10 C pz 98 -2.006396 4 C pz 257 -1.910701 10 C s 177 1.876627 7 C px 338 1.865742 13 F s 284 -1.734252 11 F s Vector 95 Occ=0.000000D+00 E= 3.215733D-01 MO Center= 5.7D-01, 8.4D-02, -8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.098212 10 C s 41 -6.379860 2 C s 179 3.735302 7 C pz 178 3.225511 7 C py 176 -2.907064 7 C s 258 -2.118945 10 C px 98 2.087789 4 C pz 97 -2.066537 4 C py 44 1.754118 2 C pz 312 1.557534 12 F px Vector 96 Occ=0.000000D+00 E= 3.226161D-01 MO Center= 1.9D-01, 7.4D-02, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 11.425246 7 C s 95 -3.688730 4 C s 257 -3.170390 10 C s 178 -2.627858 7 C py 177 -2.052109 7 C px 311 -1.848056 12 F s 14 -1.682604 1 F s 259 1.616842 10 C py 97 -1.558402 4 C py 122 -1.367634 5 F s Vector 97 Occ=0.000000D+00 E= 3.276144D-01 MO Center= 5.5D-01, 1.7D-01, -2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 9.326786 7 C s 95 -5.732020 4 C s 257 -5.036903 10 C s 177 -3.874117 7 C px 41 3.339723 2 C s 311 1.824114 12 F s 14 -1.710785 1 F s 96 1.448352 4 C px 68 1.406407 3 F s 97 1.370370 4 C py Vector 98 Occ=0.000000D+00 E= 3.328186D-01 MO Center= 1.8D-01, 7.4D-02, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.367081 4 C s 176 -4.522387 7 C s 41 3.588565 2 C s 257 -2.581576 10 C s 68 -1.892338 3 F s 311 1.833550 12 F s 44 -1.664049 2 C pz 178 -1.574787 7 C py 42 1.555457 2 C px 260 -1.425190 10 C pz Vector 99 Occ=0.000000D+00 E= 3.406391D-01 MO Center= -2.6D-01, 4.8D-01, 6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.040073 7 C s 41 -3.540243 2 C s 98 -3.426418 4 C pz 68 1.794716 3 F s 338 -1.799790 13 F s 203 -1.617319 8 F s 152 1.600868 6 F pz 179 1.583307 7 C pz 230 -1.297618 9 F s 253 1.066135 10 C s Vector 100 Occ=0.000000D+00 E= 3.442165D-01 MO Center= -6.1D-01, 3.9D-01, 4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 5.013003 7 C s 98 4.213285 4 C pz 41 -3.386481 2 C s 97 -3.083352 4 C py 44 -2.318062 2 C pz 43 -2.100243 2 C py 96 -1.933349 4 C px 355 -1.916611 14 H s 179 1.768182 7 C pz 177 -1.641850 7 C px Vector 101 Occ=0.000000D+00 E= 3.506519D-01 MO Center= -3.8D-02, -1.6D-01, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.775532 2 C s 95 -9.236444 4 C s 257 7.783316 10 C s 176 -3.542701 7 C s 355 -2.398506 14 H s 178 2.288185 7 C py 179 2.127254 7 C pz 97 1.842849 4 C py 44 -1.410937 2 C pz 177 -1.384004 7 C px Vector 102 Occ=0.000000D+00 E= 3.574762D-01 MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 23.968176 4 C s 176 -18.394621 7 C s 177 5.426640 7 C px 179 -5.437262 7 C pz 96 4.519354 4 C px 257 -2.822076 10 C s 311 2.709885 12 F s 98 -2.557295 4 C pz 97 -2.465054 4 C py 259 -2.244110 10 C py Vector 103 Occ=0.000000D+00 E= 3.621992D-01 MO Center= -5.0D-01, -5.2D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.100184 4 C s 176 -7.276182 7 C s 41 -5.820059 2 C s 179 4.597013 7 C pz 42 -3.926561 2 C px 257 3.803351 10 C s 355 -3.340214 14 H s 97 -2.986164 4 C py 43 -2.962478 2 C py 68 -2.121477 3 F s Vector 104 Occ=0.000000D+00 E= 3.690511D-01 MO Center= 4.0D-02, 3.9D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.903855 4 C s 41 -4.066092 2 C s 177 4.012438 7 C px 96 -3.949259 4 C px 257 -3.384858 10 C s 43 -2.482522 2 C py 258 -2.416818 10 C px 178 -2.237401 7 C py 311 2.094230 12 F s 149 1.871116 6 F s Vector 105 Occ=0.000000D+00 E= 3.786737D-01 MO Center= 6.6D-01, -4.7D-01, -9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.809526 2 C s 95 -14.508401 4 C s 257 -6.009634 10 C s 97 5.907294 4 C py 98 -5.283917 4 C pz 43 4.466481 2 C py 178 -4.316713 7 C py 96 3.293551 4 C px 176 2.691949 7 C s 355 2.329359 14 H s Vector 106 Occ=0.000000D+00 E= 3.798832D-01 MO Center= -3.6D-01, -6.0D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.382062 2 C s 176 -3.072055 7 C s 257 2.745649 10 C s 14 -2.709195 1 F s 355 -2.449170 14 H s 177 2.172472 7 C px 258 -2.022605 10 C px 338 -1.914576 13 F s 97 1.623343 4 C py 15 1.511087 1 F px Vector 107 Occ=0.000000D+00 E= 3.864470D-01 MO Center= -1.6D-01, 3.3D-01, 5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.837333 4 C s 96 8.810740 4 C px 178 -7.900346 7 C py 176 -7.056411 7 C s 179 -5.396098 7 C pz 97 4.505010 4 C py 177 4.078267 7 C px 41 -3.937421 2 C s 257 -3.348498 10 C s 42 -3.237913 2 C px Vector 108 Occ=0.000000D+00 E= 3.927972D-01 MO Center= -3.0D-01, -1.4D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 27.222753 7 C s 95 -18.154433 4 C s 257 -15.998549 10 C s 41 6.996228 2 C s 178 -6.609779 7 C py 97 5.135993 4 C py 260 -3.125952 10 C pz 179 -2.626379 7 C pz 122 1.793876 5 F s 98 1.563408 4 C pz Vector 109 Occ=0.000000D+00 E= 3.971259D-01 MO Center= -7.1D-01, -9.2D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -26.604770 7 C s 41 25.700927 2 C s 257 18.633472 10 C s 355 -6.922371 14 H s 95 -6.325592 4 C s 96 4.688330 4 C px 97 4.590158 4 C py 177 4.602358 7 C px 68 -4.134355 3 F s 260 3.424372 10 C pz Vector 110 Occ=0.000000D+00 E= 4.099441D-01 MO Center= -5.4D-01, 5.8D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 18.146657 7 C s 257 -14.296051 10 C s 95 9.267896 4 C s 41 -9.196006 2 C s 149 -3.125862 6 F s 179 -3.013826 7 C pz 97 -2.484565 4 C py 98 2.399103 4 C pz 260 -2.405119 10 C pz 178 -2.268511 7 C py Vector 111 Occ=0.000000D+00 E= 4.195707D-01 MO Center= 3.4D-01, 3.9D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 13.755161 7 C s 257 -10.435486 10 C s 41 3.371688 2 C s 149 -3.113547 6 F s 178 -2.885274 7 C py 179 -2.387048 7 C pz 230 -2.388233 9 F s 260 -2.149722 10 C pz 122 1.926857 5 F s 203 -1.768997 8 F s Vector 112 Occ=0.000000D+00 E= 4.308486D-01 MO Center= 5.1D-01, 3.7D-01, -7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 36.281881 7 C s 95 -21.254575 4 C s 257 -7.911945 10 C s 177 -6.847716 7 C px 96 -5.227526 4 C px 98 4.699982 4 C pz 338 -4.214168 13 F s 203 -3.951097 8 F s 230 -3.878654 9 F s 41 -3.776556 2 C s Vector 113 Occ=0.000000D+00 E= 4.369590D-01 MO Center= 2.2D-01, 6.7D-02, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 26.788368 7 C s 95 18.305430 4 C s 257 -14.846903 10 C s 41 -13.328183 2 C s 97 -6.866122 4 C py 203 -5.477999 8 F s 149 -4.592375 6 F s 122 -4.423250 5 F s 43 -4.231082 2 C py 177 -4.229392 7 C px Vector 114 Occ=0.000000D+00 E= 4.420734D-01 MO Center= -1.2D-01, 2.4D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -35.323301 7 C s 95 34.353326 4 C s 257 29.468497 10 C s 41 -26.948397 2 C s 97 -7.067754 4 C py 260 6.466277 10 C pz 178 6.336687 7 C py 43 -5.426436 2 C py 179 4.641057 7 C pz 259 4.550878 10 C py Vector 115 Occ=0.000000D+00 E= 4.515464D-01 MO Center= 3.0D-01, -3.9D-01, 5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 12.489061 7 C s 41 -7.019852 2 C s 230 -6.115340 9 F s 98 5.133149 4 C pz 95 -4.033666 4 C s 177 -3.900917 7 C px 14 3.759024 1 F s 96 -3.281091 4 C px 231 3.058229 9 F px 43 -2.625102 2 C py Vector 116 Occ=0.000000D+00 E= 4.570195D-01 MO Center= -1.7D-02, 2.4D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 40.713524 4 C s 257 -21.743448 10 C s 41 -15.698754 2 C s 179 -10.912335 7 C pz 122 -6.406387 5 F s 97 -5.890708 4 C py 176 5.153663 7 C s 96 4.570588 4 C px 259 -4.537299 10 C py 178 -4.033707 7 C py Vector 117 Occ=0.000000D+00 E= 4.739344D-01 MO Center= 1.1D-01, -4.3D-03, -5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 24.446085 4 C s 257 -11.616945 10 C s 41 -10.559496 2 C s 311 -4.539634 12 F s 284 4.246799 11 F s 96 3.859742 4 C px 122 -3.838917 5 F s 179 -3.493943 7 C pz 97 -3.051779 4 C py 254 2.522486 10 C px Vector 118 Occ=0.000000D+00 E= 4.822762D-01 MO Center= -1.9D-01, 5.6D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.131845 4 C s 176 -20.013440 7 C s 257 4.769695 10 C s 97 -3.276523 4 C py 177 3.269839 7 C px 41 -3.160352 2 C s 14 -2.883376 1 F s 122 -2.816932 5 F s 68 2.669881 3 F s 91 -2.620112 4 C s Vector 119 Occ=0.000000D+00 E= 4.954190D-01 MO Center= -4.5D-01, 6.2D-02, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -15.376264 4 C s 41 14.538674 2 C s 176 6.227996 7 C s 37 5.379397 2 C s 172 -5.304122 7 C s 97 4.313540 4 C py 257 -4.333316 10 C s 44 -3.072829 2 C pz 91 -2.942514 4 C s 253 2.516184 10 C s Vector 120 Occ=0.000000D+00 E= 5.296374D-01 MO Center= -5.5D-01, -4.5D-01, 3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 14.807359 2 C s 176 -9.082041 7 C s 354 -5.025804 14 H s 175 -3.960150 7 C pz 96 3.432497 4 C px 149 -3.443307 6 F s 177 3.277607 7 C px 44 -3.057939 2 C pz 253 -3.073026 10 C s 355 -2.963878 14 H s Vector 121 Occ=0.000000D+00 E= 5.630260D-01 MO Center= -8.2D-01, -3.3D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 20.347630 7 C s 41 -17.548010 2 C s 257 -15.034053 10 C s 95 9.096721 4 C s 39 4.899422 2 C py 14 4.083664 1 F s 92 4.025231 4 C px 97 -3.529151 4 C py 260 -3.544799 10 C pz 284 3.546326 11 F s Vector 122 Occ=0.000000D+00 E= 5.675858D-01 MO Center= -1.9D-01, -3.0D-01, -2.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 12.719398 7 C s 95 -7.477669 4 C s 172 6.369808 7 C s 41 -4.822582 2 C s 91 -4.802896 4 C s 96 -4.130356 4 C px 256 -3.815368 10 C pz 253 -3.525621 10 C s 177 -3.441799 7 C px 338 2.763102 13 F s Vector 123 Occ=0.000000D+00 E= 6.019670D-01 MO Center= 4.6D-02, -5.0D-01, -7.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.907460 4 C s 174 5.366181 7 C py 256 4.559030 10 C pz 255 3.959913 10 C py 172 -3.920681 7 C s 338 3.878491 13 F s 257 -3.741398 10 C s 175 3.679665 7 C pz 253 3.640748 10 C s 41 -3.207557 2 C s Vector 124 Occ=0.000000D+00 E= 6.153769D-01 MO Center= 1.1D-01, -3.4D-02, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 21.976504 7 C s 257 -12.952765 10 C s 95 -8.663557 4 C s 91 -6.552184 4 C s 175 6.061509 7 C pz 173 -4.518236 7 C px 94 4.306100 4 C pz 41 4.039854 2 C s 149 -4.004988 6 F s 177 -3.976081 7 C px Vector 125 Occ=0.000000D+00 E= 6.441076D-01 MO Center= -6.1D-01, -4.0D-01, 2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -12.262160 4 C s 41 11.622493 2 C s 354 -5.137765 14 H s 176 4.530538 7 C s 97 3.554737 4 C py 39 -3.457990 2 C py 37 3.330213 2 C s 230 -3.095995 9 F s 122 3.001288 5 F s 172 -2.977825 7 C s Vector 126 Occ=0.000000D+00 E= 6.466403D-01 MO Center= 5.9D-02, -1.7D-01, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 11.891858 7 C s 257 -7.613548 10 C s 41 -6.190506 2 C s 338 -4.856540 13 F s 93 4.593943 4 C py 91 -4.019330 4 C s 39 3.710535 2 C py 284 3.676244 11 F s 122 -3.611493 5 F s 256 3.568010 10 C pz Vector 127 Occ=0.000000D+00 E= 6.572083D-01 MO Center= 1.1D-04, -2.2D-02, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 15.308771 7 C s 257 -9.937027 10 C s 41 -9.828101 2 C s 95 5.316602 4 C s 179 -3.378741 7 C pz 40 3.156917 2 C pz 338 2.966471 13 F s 255 2.598315 10 C py 354 2.552947 14 H s 97 -2.251456 4 C py Vector 128 Occ=0.000000D+00 E= 6.760088D-01 MO Center= 7.7D-02, -1.4D-02, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.460889 4 C s 176 9.235051 7 C s 257 -8.297289 10 C s 41 -6.194227 2 C s 284 -3.317391 11 F s 173 -3.123203 7 C px 97 -2.717193 4 C py 177 -2.454074 7 C px 203 -2.460495 8 F s 338 2.013895 13 F s Vector 129 Occ=0.000000D+00 E= 6.895169D-01 MO Center= -4.8D-01, -8.4D-02, 4.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.296090 2 C s 68 -5.290158 3 F s 38 -4.808718 2 C px 92 -4.780869 4 C px 95 -4.699603 4 C s 203 3.889296 8 F s 176 -3.654531 7 C s 173 -3.406252 7 C px 149 3.375635 6 F s 172 3.326313 7 C s Vector 130 Occ=0.000000D+00 E= 7.209285D-01 MO Center= 2.5D-01, 2.7D-01, -2.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 13.769000 7 C s 95 -8.822940 4 C s 203 -4.793432 8 F s 257 -4.211761 10 C s 94 -3.768031 4 C pz 122 -3.550176 5 F s 230 3.212021 9 F s 93 3.027779 4 C py 175 -2.940879 7 C pz 178 -2.851340 7 C py Vector 131 Occ=0.000000D+00 E= 7.335457D-01 MO Center= -4.5D-01, -4.1D-01, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 5.624114 7 C s 40 -5.066302 2 C pz 338 -4.370768 13 F s 256 3.200698 10 C pz 255 -3.060178 10 C py 284 2.764943 11 F s 41 -2.744470 2 C s 95 2.556521 4 C s 175 -2.339261 7 C pz 354 -2.182975 14 H s Vector 132 Occ=0.000000D+00 E= 7.428077D-01 MO Center= -1.5D-01, -3.0D-01, -1.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.573361 10 C s 176 5.288441 7 C s 254 -4.245774 10 C px 311 3.970600 12 F s 284 -3.839258 11 F s 338 3.642962 13 F s 255 3.210512 10 C py 93 3.064942 4 C py 149 -2.720154 6 F s 68 -2.267398 3 F s Vector 133 Occ=0.000000D+00 E= 7.782085D-01 MO Center= -3.3D-01, 1.4D-01, -9.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.129325 2 C s 176 -5.083296 7 C s 95 -3.737039 4 C s 311 3.308421 12 F s 256 3.043834 10 C pz 97 2.664855 4 C py 93 2.485730 4 C py 122 -2.470082 5 F s 284 2.380469 11 F s 92 -2.331904 4 C px Vector 134 Occ=0.000000D+00 E= 7.954156D-01 MO Center= 5.0D-01, 1.2D-02, -3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -6.835731 4 C s 41 6.356722 2 C s 254 -3.710361 10 C px 311 3.340510 12 F s 176 3.210300 7 C s 173 -3.000339 7 C px 257 -2.674194 10 C s 230 2.310546 9 F s 284 -2.211858 11 F s 203 2.097442 8 F s Vector 135 Occ=0.000000D+00 E= 8.747495D-01 MO Center= 4.2D-01, 1.3D-01, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.731620 4 C s 172 7.728957 7 C s 253 7.687207 10 C s 176 -3.963799 7 C s 92 -2.909921 4 C px 203 -2.771123 8 F s 230 -2.629306 9 F s 91 2.591775 4 C s 149 -2.482002 6 F s 311 -2.477572 12 F s Vector 136 Occ=0.000000D+00 E= 8.917437D-01 MO Center= -4.4D-01, -1.1D-01, 2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.213944 2 C s 95 6.595372 4 C s 172 -5.726982 7 C s 174 -4.504822 7 C py 94 -3.979912 4 C pz 203 3.128682 8 F s 93 2.540665 4 C py 68 -2.495658 3 F s 122 -2.443681 5 F s 91 2.021452 4 C s Vector 137 Occ=0.000000D+00 E= 9.052946D-01 MO Center= -4.6D-01, 1.6D-01, 5.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.918479 4 C s 37 6.339685 2 C s 149 -5.511991 6 F s 175 -4.779629 7 C pz 92 3.880047 4 C px 94 3.821955 4 C pz 176 3.830056 7 C s 95 -3.720590 4 C s 93 3.636523 4 C py 41 3.563412 2 C s Vector 138 Occ=0.000000D+00 E= 9.304564D-01 MO Center= -2.5D-01, -1.8D-01, 3.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -11.218711 4 C s 37 11.061297 2 C s 176 -5.158477 7 C s 253 -5.051846 10 C s 95 4.541883 4 C s 172 4.489924 7 C s 68 -3.498656 3 F s 311 2.938935 12 F s 173 -2.452422 7 C px 14 -2.438464 1 F s Vector 139 Occ=0.000000D+00 E= 9.407139D-01 MO Center= 3.6D-01, -9.9D-02, -3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 11.419142 10 C s 172 -10.015138 7 C s 176 6.219296 7 C s 95 -3.761913 4 C s 230 3.564149 9 F s 173 -3.508033 7 C px 338 -2.769888 13 F s 311 -2.678850 12 F s 91 -2.279201 4 C s 175 2.206203 7 C pz Vector 140 Occ=0.000000D+00 E= 9.737100D-01 MO Center= -1.5D-01, -1.4D-01, -7.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.655374 2 C s 91 6.091958 4 C s 95 -5.820031 4 C s 174 -4.395610 7 C py 253 -4.354031 10 C s 203 3.867641 8 F s 122 -3.605752 5 F s 37 3.541504 2 C s 257 -3.181817 10 C s 175 3.102787 7 C pz Vector 141 Occ=0.000000D+00 E= 1.010002D+00 MO Center= 1.1D-01, -2.4D-02, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.012341 10 C s 91 -3.924128 4 C s 254 -3.859094 10 C px 149 3.533570 6 F s 176 -3.405965 7 C s 174 3.207200 7 C py 338 -3.216083 13 F s 37 3.091706 2 C s 173 3.070528 7 C px 94 -2.811120 4 C pz Vector 142 Occ=0.000000D+00 E= 1.016088D+00 MO Center= -1.8D-01, -1.9D-01, -4.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.927915 2 C s 254 4.782351 10 C px 37 4.746219 2 C s 311 -3.677996 12 F s 172 -3.647120 7 C s 94 -3.050311 4 C pz 68 -3.024455 3 F s 176 -2.750706 7 C s 149 2.622685 6 F s 40 2.301128 2 C pz Vector 143 Occ=0.000000D+00 E= 1.045786D+00 MO Center= -3.3D-01, -2.5D-01, 6.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.670952 4 C s 37 3.061118 2 C s 91 -2.490483 4 C s 173 -2.427481 7 C px 94 2.179303 4 C pz 41 -2.047120 2 C s 284 -1.818517 11 F s 149 -1.676629 6 F s 176 -1.610335 7 C s 179 -1.564031 7 C pz Vector 144 Occ=0.000000D+00 E= 1.054694D+00 MO Center= -4.7D-01, -2.7D-01, 2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.246507 4 C s 37 -5.034309 2 C s 257 -3.932013 10 C s 92 -3.898192 4 C px 91 3.877706 4 C s 174 3.504225 7 C py 122 -3.228428 5 F s 253 -3.032391 10 C s 38 2.989753 2 C px 284 2.982320 11 F s Vector 145 Occ=0.000000D+00 E= 1.118263D+00 MO Center= 6.1D-02, -7.3D-02, -7.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 3.145402 10 C py 172 -2.572522 7 C s 94 2.131985 4 C pz 122 2.119513 5 F s 284 -2.039997 11 F s 91 -1.587243 4 C s 254 -1.491164 10 C px 39 1.443890 2 C py 338 1.373781 13 F s 92 1.288415 4 C px Vector 146 Occ=0.000000D+00 E= 1.135641D+00 MO Center= -1.1D-01, -8.6D-02, -5.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -4.758718 4 C s 41 4.590739 2 C s 37 3.067939 2 C s 38 2.939795 2 C px 91 -2.897770 4 C s 253 2.534142 10 C s 14 -2.507176 1 F s 230 2.151769 9 F s 92 -1.617279 4 C px 39 -1.589749 2 C py Vector 147 Occ=0.000000D+00 E= 1.150861D+00 MO Center= -3.0D-01, -2.9D-01, 7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.838626 4 C s 172 -5.770902 7 C s 95 5.235639 4 C s 93 -4.894593 4 C py 173 4.157005 7 C px 37 -4.005396 2 C s 94 -3.773722 4 C pz 38 -3.640343 2 C px 176 -3.453052 7 C s 41 -3.340025 2 C s Vector 148 Occ=0.000000D+00 E= 1.164193D+00 MO Center= -9.8D-02, -3.6D-01, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.307288 2 C s 172 -5.006913 7 C s 94 -3.797137 4 C pz 256 3.677456 10 C pz 37 3.502379 2 C s 95 -3.029754 4 C s 253 2.892328 10 C s 176 -2.824874 7 C s 38 2.131251 2 C px 174 2.009135 7 C py Vector 149 Occ=0.000000D+00 E= 1.191065D+00 MO Center= -2.5D-01, -3.1D-01, 6.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.365700 7 C s 91 -5.627784 4 C s 176 3.639441 7 C s 95 -3.282782 4 C s 38 -3.238893 2 C px 14 3.112008 1 F s 175 3.041381 7 C pz 338 2.684575 13 F s 256 -2.585773 10 C pz 37 -2.517555 2 C s Vector 150 Occ=0.000000D+00 E= 1.219623D+00 MO Center= -3.8D-01, -4.2D-01, 2.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 9.030962 7 C s 172 6.090136 7 C s 91 -5.096815 4 C s 95 -4.239295 4 C s 257 -3.476706 10 C s 256 -3.063310 10 C pz 40 -2.521865 2 C pz 253 -2.487666 10 C s 173 -2.306657 7 C px 98 2.005733 4 C pz Vector 151 Occ=0.000000D+00 E= 1.244076D+00 MO Center= -6.3D-01, -3.6D-01, 3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.872150 4 C s 172 -5.440312 7 C s 95 4.988684 4 C s 93 -4.456336 4 C py 37 -4.317257 2 C s 39 -4.123106 2 C py 255 3.160220 10 C py 14 -2.700521 1 F s 40 2.653235 2 C pz 41 -2.632583 2 C s Vector 152 Occ=0.000000D+00 E= 1.271185D+00 MO Center= 1.3D-01, -2.7D-01, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.351151 7 C s 253 -5.081326 10 C s 256 -5.020204 10 C pz 95 -4.671654 4 C s 175 -4.310390 7 C pz 41 4.189908 2 C s 257 4.023176 10 C s 176 -3.362623 7 C s 255 -3.349718 10 C py 40 2.883505 2 C pz Vector 153 Occ=0.000000D+00 E= 1.285288D+00 MO Center= 5.7D-01, -1.6D-01, -4.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.063199 7 C s 253 -3.410242 10 C s 91 3.227480 4 C s 255 -3.147451 10 C py 257 3.106921 10 C s 254 2.789970 10 C px 173 2.586076 7 C px 174 -2.503085 7 C py 311 -2.316515 12 F s 230 -2.211623 9 F s Vector 154 Occ=0.000000D+00 E= 1.290554D+00 MO Center= -2.7D-01, -2.3D-02, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.250407 4 C s 37 -3.143140 2 C s 41 2.959739 2 C s 255 2.628781 10 C py 38 -2.578111 2 C px 172 -2.490950 7 C s 92 -2.426029 4 C px 68 -1.928113 3 F s 39 -1.844231 2 C py 253 1.817938 10 C s Vector 155 Occ=0.000000D+00 E= 1.306045D+00 MO Center= -1.6D-01, 2.7D-01, 3.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.007142 4 C s 41 -5.904123 2 C s 122 -3.051733 5 F s 92 -2.175939 4 C px 203 -2.048918 8 F s 174 2.014965 7 C py 38 -1.904297 2 C px 14 1.876320 1 F s 68 -1.608079 3 F s 118 -1.584632 5 F s Vector 156 Occ=0.000000D+00 E= 1.310492D+00 MO Center= 2.3D-01, 4.8D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.262764 7 C s 92 -3.699836 4 C px 174 -3.443247 7 C py 253 -3.299124 10 C s 149 3.026003 6 F s 203 2.919927 8 F s 37 -2.772979 2 C s 173 -2.355956 7 C px 38 -2.309140 2 C px 255 -2.084763 10 C py Vector 157 Occ=0.000000D+00 E= 1.315405D+00 MO Center= -4.0D-02, 7.6D-02, -3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 8.246045 7 C s 41 -4.725085 2 C s 91 2.943391 4 C s 257 -2.869444 10 C s 172 -2.831428 7 C s 256 -2.158541 10 C pz 174 -1.886939 7 C py 96 -1.846185 4 C px 173 1.831289 7 C px 94 -1.718628 4 C pz Vector 158 Occ=0.000000D+00 E= 1.326733D+00 MO Center= -1.4D-01, 4.1D-01, 4.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.205217 4 C s 253 -5.110859 10 C s 91 4.308909 4 C s 41 -3.698287 2 C s 175 -3.499987 7 C pz 256 -2.538241 10 C pz 173 2.310966 7 C px 94 -2.151383 4 C pz 338 1.928153 13 F s 68 1.786506 3 F s Vector 159 Occ=0.000000D+00 E= 1.336114D+00 MO Center= 8.3D-02, 9.0D-02, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.394878 7 C s 95 3.317778 4 C s 91 -3.264527 4 C s 40 3.010337 2 C pz 68 -2.510956 3 F s 175 2.400286 7 C pz 41 2.273360 2 C s 92 -2.253615 4 C px 257 -1.936234 10 C s 253 1.817164 10 C s Vector 160 Occ=0.000000D+00 E= 1.344829D+00 MO Center= -2.6D-02, -8.2D-02, -4.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.402563 7 C s 257 -4.140062 10 C s 41 -3.677524 2 C s 95 3.113201 4 C s 254 2.975404 10 C px 284 2.939908 11 F s 311 -1.961926 12 F s 93 1.943444 4 C py 39 1.901697 2 C py 94 -1.803513 4 C pz Vector 161 Occ=0.000000D+00 E= 1.356638D+00 MO Center= 4.2D-01, -3.7D-01, -4.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 10.632059 7 C s 257 -8.744589 10 C s 41 -5.426516 2 C s 95 5.244845 4 C s 172 3.831667 7 C s 311 3.486721 12 F s 94 3.296824 4 C pz 149 -3.044205 6 F s 253 -2.648245 10 C s 175 2.136893 7 C pz Vector 162 Occ=0.000000D+00 E= 1.362078D+00 MO Center= 1.9D-01, -3.0D-01, -4.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.725731 10 C s 172 -2.232731 7 C s 257 2.065508 10 C s 38 2.046365 2 C px 14 -1.921153 1 F s 284 -1.923748 11 F s 338 -1.366160 13 F s 37 1.353845 2 C s 68 1.239546 3 F s 254 -1.191496 10 C px Vector 163 Occ=0.000000D+00 E= 1.372251D+00 MO Center= -2.1D-01, -4.9D-01, 5.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.977025 10 C s 176 6.914754 7 C s 37 6.048311 2 C s 41 5.526374 2 C s 14 -3.303202 1 F s 95 -2.658928 4 C s 253 -2.600487 10 C s 93 2.167766 4 C py 38 1.890894 2 C px 179 -1.856700 7 C pz Vector 164 Occ=0.000000D+00 E= 1.375051D+00 MO Center= 2.5D-01, -5.8D-01, -7.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.566751 4 C s 176 -5.630393 7 C s 41 -5.321108 2 C s 257 4.312626 10 C s 172 2.250285 7 C s 256 -1.972878 10 C pz 97 -1.961408 4 C py 178 1.674693 7 C py 338 1.576572 13 F s 38 -1.404125 2 C px Vector 165 Occ=0.000000D+00 E= 1.379174D+00 MO Center= -3.1D-01, 5.3D-01, 4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.110113 4 C s 176 -6.112392 7 C s 177 2.195330 7 C px 91 2.054894 4 C s 179 -2.012652 7 C pz 354 -1.931782 14 H s 96 1.666166 4 C px 37 -1.654801 2 C s 39 -1.620031 2 C py 93 -1.376513 4 C py Vector 166 Occ=0.000000D+00 E= 1.390967D+00 MO Center= -7.1D-01, -4.1D-01, 7.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.380973 4 C s 257 -6.194404 10 C s 176 -5.457036 7 C s 96 3.942923 4 C px 91 3.550280 4 C s 41 -3.438005 2 C s 37 -3.285252 2 C s 179 -2.716885 7 C pz 172 -2.577357 7 C s 177 2.503631 7 C px Vector 167 Occ=0.000000D+00 E= 1.402807D+00 MO Center= -1.0D-01, -1.9D-01, -3.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.920574 10 C s 41 6.816541 2 C s 253 -5.440130 10 C s 95 -4.704163 4 C s 176 3.743810 7 C s 37 3.073291 2 C s 284 2.250256 11 F s 179 -1.799687 7 C pz 175 -1.733009 7 C pz 97 1.648170 4 C py Vector 168 Occ=0.000000D+00 E= 1.408126D+00 MO Center= 6.0D-01, 7.1D-02, -1.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 6.442209 7 C s 95 -4.941616 4 C s 96 -2.242329 4 C px 253 2.149079 10 C s 179 1.663417 7 C pz 91 1.607878 4 C s 172 -1.598298 7 C s 39 -1.390687 2 C py 177 -1.273224 7 C px 14 -1.261160 1 F s Vector 169 Occ=0.000000D+00 E= 1.415112D+00 MO Center= -3.6D-01, 6.4D-01, 6.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.944274 4 C s 176 -8.460541 7 C s 41 -6.216278 2 C s 257 4.142046 10 C s 203 1.662540 8 F s 338 -1.473259 13 F s 37 -1.459807 2 C s 149 -1.425713 6 F s 43 -1.404301 2 C py 97 -1.282638 4 C py Vector 170 Occ=0.000000D+00 E= 1.419515D+00 MO Center= -1.9D-02, 2.0D-01, -1.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.606295 4 C s 176 -6.516592 7 C s 96 2.993315 4 C px 257 -2.868132 10 C s 177 2.660329 7 C px 179 -2.547637 7 C pz 178 -2.095008 7 C py 172 1.619139 7 C s 149 -1.559792 6 F s 94 1.480565 4 C pz Vector 171 Occ=0.000000D+00 E= 1.430353D+00 MO Center= -3.3D-01, -1.5D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -7.036383 10 C s 176 6.787942 7 C s 95 -4.217842 4 C s 284 3.287155 11 F s 37 -2.313699 2 C s 253 -1.983004 10 C s 179 -1.840654 7 C pz 175 1.675297 7 C pz 254 1.656957 10 C px 256 1.618958 10 C pz Vector 172 Occ=0.000000D+00 E= 1.444318D+00 MO Center= -1.4D-01, 4.2D-01, 2.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 17.176344 7 C s 95 -13.186652 4 C s 257 -9.070867 10 C s 41 8.124258 2 C s 172 4.976560 7 C s 37 4.560626 2 C s 91 -3.944743 4 C s 230 -3.573981 9 F s 122 2.608671 5 F s 253 -2.621307 10 C s Vector 173 Occ=0.000000D+00 E= 1.449170D+00 MO Center= 2.6D-02, 2.0D-01, -2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.367600 7 C s 41 -3.514879 2 C s 256 -2.793526 10 C pz 284 -2.555943 11 F s 179 -2.418029 7 C pz 98 2.265196 4 C pz 122 2.091843 5 F s 174 -1.854740 7 C py 257 -1.825429 10 C s 172 1.639974 7 C s Vector 174 Occ=0.000000D+00 E= 1.461489D+00 MO Center= -4.5D-01, -5.6D-01, 5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.362378 4 C s 176 3.273477 7 C s 41 -3.186794 2 C s 37 -2.611817 2 C s 149 -2.520520 6 F s 353 2.246661 14 H s 203 -2.085158 8 F s 43 -1.982998 2 C py 38 1.818133 2 C px 253 1.690247 10 C s Vector 175 Occ=0.000000D+00 E= 1.464797D+00 MO Center= -8.7D-02, -9.9D-02, -7.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.941958 10 C s 95 3.654435 4 C s 176 -3.141871 7 C s 253 3.125289 10 C s 173 -2.796003 7 C px 178 2.497421 7 C py 92 -2.348990 4 C px 97 -2.259778 4 C py 149 -2.239849 6 F s 94 2.227063 4 C pz Vector 176 Occ=0.000000D+00 E= 1.470545D+00 MO Center= -9.1D-02, 4.3D-02, 4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 15.895370 7 C s 257 -10.194605 10 C s 41 -5.319213 2 C s 37 -2.992297 2 C s 230 -3.004062 9 F s 178 -2.478325 7 C py 255 2.164391 10 C py 260 -2.122925 10 C pz 175 2.027276 7 C pz 354 1.814984 14 H s Vector 177 Occ=0.000000D+00 E= 1.481689D+00 MO Center= 6.5D-01, -2.5D-01, 9.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.415660 7 C s 203 -3.950320 8 F s 174 2.667630 7 C py 284 -2.557872 11 F s 257 -2.420861 10 C s 95 2.315773 4 C s 338 2.239272 13 F s 14 -2.227016 1 F s 255 2.156589 10 C py 177 -2.064720 7 C px Vector 178 Occ=0.000000D+00 E= 1.492996D+00 MO Center= -1.2D-01, -1.9D-01, -1.1D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.524472 4 C s 257 -9.953855 10 C s 41 -7.174310 2 C s 176 4.306900 7 C s 122 -3.817214 5 F s 253 -3.665724 10 C s 338 3.068930 13 F s 97 -3.050246 4 C py 256 -3.062340 10 C pz 254 2.726875 10 C px Vector 179 Occ=0.000000D+00 E= 1.499438D+00 MO Center= 4.9D-02, 1.1D-01, 5.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 11.857311 7 C s 91 5.891843 4 C s 257 -5.304981 10 C s 173 4.752060 7 C px 230 -4.154177 9 F s 253 3.746962 10 C s 203 -3.476162 8 F s 172 -2.538725 7 C s 178 -2.541749 7 C py 354 -2.450560 14 H s Vector 180 Occ=0.000000D+00 E= 1.520807D+00 MO Center= -7.3D-02, 2.1D-01, 4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -12.478065 7 C s 41 12.221257 2 C s 95 -6.828618 4 C s 257 6.802878 10 C s 122 4.568305 5 F s 338 3.549539 13 F s 93 -3.477965 4 C py 97 3.314045 4 C py 354 -2.724770 14 H s 14 -2.673746 1 F s Vector 181 Occ=0.000000D+00 E= 1.528405D+00 MO Center= -3.0D-01, 1.3D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 9.651610 7 C s 95 -7.100545 4 C s 41 -5.391005 2 C s 149 4.119532 6 F s 93 -3.487744 4 C py 96 -3.384085 4 C px 37 -2.628197 2 C s 40 2.607034 2 C pz 177 -2.479288 7 C px 253 -2.485516 10 C s Vector 182 Occ=0.000000D+00 E= 1.542760D+00 MO Center= -1.9D-01, -5.3D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.270946 4 C s 37 4.095524 2 C s 353 -2.721332 14 H s 354 -2.467956 14 H s 122 -2.426218 5 F s 176 -2.248805 7 C s 93 2.137179 4 C py 284 2.018031 11 F s 254 1.906347 10 C px 40 -1.786338 2 C pz Vector 183 Occ=0.000000D+00 E= 1.565363D+00 MO Center= 2.9D-01, -1.8D-01, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.240259 4 C s 41 3.177350 2 C s 175 3.154745 7 C pz 257 -3.159162 10 C s 92 -3.099558 4 C px 172 2.786350 7 C s 68 -2.432395 3 F s 176 -2.413711 7 C s 203 2.268842 8 F s 38 -2.239362 2 C px Vector 184 Occ=0.000000D+00 E= 1.589687D+00 MO Center= -1.0D-03, 7.5D-01, 2.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 9.081524 7 C s 41 -6.951827 2 C s 257 -6.790604 10 C s 95 5.772651 4 C s 149 -2.328932 6 F s 203 -2.200655 8 F s 93 2.184408 4 C py 179 -2.181610 7 C pz 97 -2.123020 4 C py 98 1.975074 4 C pz Vector 185 Occ=0.000000D+00 E= 1.627170D+00 MO Center= -6.0D-02, 3.6D-01, 2.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -6.013127 4 C s 41 5.921556 2 C s 176 3.899306 7 C s 257 -3.061033 10 C s 37 2.993157 2 C s 91 -2.134083 4 C s 97 2.052181 4 C py 178 -1.876270 7 C py 173 -1.533077 7 C px 230 1.482520 9 F s Vector 186 Occ=0.000000D+00 E= 1.631586D+00 MO Center= -3.9D-02, -2.6D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.430525 4 C s 253 -4.223080 10 C s 41 -2.101328 2 C s 174 -2.098890 7 C py 176 2.017496 7 C s 311 1.767147 12 F s 257 -1.732659 10 C s 122 -1.565250 5 F s 353 -1.569000 14 H s 39 -1.421237 2 C py Vector 187 Occ=0.000000D+00 E= 1.810636D+00 MO Center= 1.3D-01, 4.0D-01, 8.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -20.821779 7 C s 95 19.615554 4 C s 41 -7.105798 2 C s 257 6.908750 10 C s 177 3.309117 7 C px 97 -2.447266 4 C py 203 2.186077 8 F s 96 1.855975 4 C px 145 1.788424 6 F s 199 -1.665845 8 F s Vector 188 Occ=0.000000D+00 E= 1.830940D+00 MO Center= 2.3D-01, 8.5D-02, 8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 6.906650 7 C s 41 -5.824372 2 C s 95 5.318516 4 C s 257 -4.750488 10 C s 230 -2.100823 9 F s 226 1.710881 9 F s 97 -1.620697 4 C py 199 -1.445576 8 F s 145 -1.437568 6 F s 94 1.317252 4 C pz Vector 189 Occ=0.000000D+00 E= 1.847168D+00 MO Center= -6.5D-02, 3.6D-02, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.969602 4 C s 41 -4.069145 2 C s 122 -1.923377 5 F s 118 1.883405 5 F s 97 -1.800109 4 C py 37 1.736407 2 C s 280 -1.723589 11 F s 338 -1.705281 13 F s 334 1.452058 13 F s 257 -1.386192 10 C s Vector 190 Occ=0.000000D+00 E= 1.858178D+00 MO Center= 2.8D-02, -1.2D-01, 6.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -5.450788 7 C s 41 5.173183 2 C s 172 2.845089 7 C s 257 2.533126 10 C s 10 2.199840 1 F s 253 -2.031548 10 C s 95 -2.005476 4 C s 226 -1.757527 9 F s 38 -1.432561 2 C px 174 -1.271093 7 C py Vector 191 Occ=0.000000D+00 E= 1.902735D+00 MO Center= -1.4D-02, 3.4D-02, -3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 6.619316 7 C s 257 -5.184685 10 C s 41 -5.014568 2 C s 95 2.364253 4 C s 64 -1.590235 3 F s 199 1.561415 8 F s 177 -1.234451 7 C px 334 -1.221995 13 F s 174 -1.178888 7 C py 355 1.120021 14 H s Vector 192 Occ=0.000000D+00 E= 1.941860D+00 MO Center= 1.5D-01, -2.0D-01, -5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -2.136607 10 C s 176 2.091600 7 C s 41 2.000480 2 C s 91 1.528598 4 C s 10 1.431027 1 F s 280 -1.205265 11 F s 354 -1.099036 14 H s 256 -1.089173 10 C pz 94 -1.076367 4 C pz 145 0.950398 6 F s Vector 193 Occ=0.000000D+00 E= 1.942242D+00 MO Center= 1.6D-01, -1.6D-01, -4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.259191 4 C s 41 -3.315694 2 C s 254 1.755023 10 C px 307 -1.587142 12 F s 122 -1.540763 5 F s 37 1.453586 2 C s 338 -1.446540 13 F s 334 1.402193 13 F s 94 -1.349276 4 C pz 172 1.272911 7 C s Vector 194 Occ=0.000000D+00 E= 1.961940D+00 MO Center= 4.2D-01, -6.0D-01, -9.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 3.545040 7 C s 257 -2.377355 10 C s 95 -1.893027 4 C s 93 1.711887 4 C py 41 1.568962 2 C s 338 -1.389032 13 F s 40 -1.293910 2 C pz 284 1.175458 11 F s 38 1.084555 2 C px 37 1.021124 2 C s Vector 195 Occ=0.000000D+00 E= 1.972381D+00 MO Center= 6.1D-03, 9.0D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 3.654388 7 C s 95 -2.963683 4 C s 257 -2.303519 10 C s 41 2.163257 2 C s 172 1.669902 7 C s 64 -1.451447 3 F s 253 -1.400041 10 C s 37 1.343197 2 C s 93 1.324613 4 C py 307 1.324141 12 F s Vector 196 Occ=0.000000D+00 E= 1.980076D+00 MO Center= -3.0D-01, -2.4D-01, 2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.800757 7 C s 95 1.691429 4 C s 41 -1.296618 2 C s 37 -1.239953 2 C s 230 -1.196658 9 F s 64 1.004059 3 F s 149 -0.963016 6 F s 253 0.964290 10 C s 97 -0.941630 4 C py 91 0.802081 4 C s Vector 197 Occ=0.000000D+00 E= 1.985248D+00 MO Center= -2.7D-01, -3.0D-01, -2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.827713 4 C s 41 -5.889532 2 C s 257 -3.506028 10 C s 176 3.361204 7 C s 37 -1.605053 2 C s 97 -1.547073 4 C py 334 -1.473456 13 F s 94 1.314311 4 C pz 172 1.317041 7 C s 230 -1.277330 9 F s Vector 198 Occ=0.000000D+00 E= 2.008003D+00 MO Center= -5.0D-02, 6.5D-02, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.816532 4 C s 95 1.744623 4 C s 176 -1.709366 7 C s 173 1.278484 7 C px 41 -1.052666 2 C s 257 0.961013 10 C s 199 -0.911465 8 F s 280 -0.899185 11 F s 175 -0.886529 7 C pz 37 -0.814894 2 C s Vector 199 Occ=0.000000D+00 E= 2.013951D+00 MO Center= 5.3D-01, 2.3D-01, -8.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -1.567091 2 C s 255 -1.564528 10 C py 40 1.444847 2 C pz 176 -1.421184 7 C s 95 1.267205 4 C s 10 -1.215674 1 F s 203 1.182368 8 F s 174 -1.046277 7 C py 256 1.027882 10 C pz 91 -0.998832 4 C s Vector 200 Occ=0.000000D+00 E= 2.026617D+00 MO Center= 3.5D-01, 5.0D-02, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.278913 4 C s 176 1.744325 7 C s 91 1.613278 4 C s 41 -1.303215 2 C s 37 -1.248204 2 C s 257 -1.249355 10 C s 175 -0.999174 7 C pz 173 0.861558 7 C px 353 0.784806 14 H s 253 -0.745937 10 C s Vector 201 Occ=0.000000D+00 E= 2.046106D+00 MO Center= -4.3D-01, 3.9D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 1.815908 10 C s 176 -1.585907 7 C s 172 -1.409042 7 C s 41 1.372792 2 C s 37 -1.232292 2 C s 175 0.947437 7 C pz 145 -0.792756 6 F s 38 0.671795 2 C px 203 0.637481 8 F s 307 -0.610212 12 F s Vector 202 Occ=0.000000D+00 E= 2.047820D+00 MO Center= 3.7D-02, -2.4D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 1.816938 10 C s 64 1.452000 3 F s 175 1.402668 7 C pz 37 -1.215397 2 C s 257 -1.134016 10 C s 176 1.056698 7 C s 40 -1.029383 2 C pz 39 -0.980709 2 C py 173 -0.918240 7 C px 41 0.813751 2 C s Vector 203 Occ=0.000000D+00 E= 2.075014D+00 MO Center= 1.3D-01, 1.9D-01, 4.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 3.776592 7 C s 257 -3.325952 10 C s 37 -2.305290 2 C s 280 -1.213581 11 F s 226 1.149069 9 F s 334 1.148383 13 F s 173 -1.071258 7 C px 93 -0.988202 4 C py 354 0.945519 14 H s 178 -0.877216 7 C py Vector 204 Occ=0.000000D+00 E= 2.089276D+00 MO Center= 1.7D-01, -3.4D-03, -9.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 11.738622 7 C s 257 -5.639761 10 C s 95 -3.326671 4 C s 253 -3.025622 10 C s 173 -2.752134 7 C px 174 -2.730560 7 C py 177 -1.979432 7 C px 199 1.754437 8 F s 91 -1.683629 4 C s 122 -1.624107 5 F s Vector 205 Occ=0.000000D+00 E= 2.094643D+00 MO Center= -8.7D-02, -1.2D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -3.159401 7 C s 95 3.064802 4 C s 93 -2.536992 4 C py 37 -2.263577 2 C s 253 2.146178 10 C s 92 -1.895279 4 C px 307 -1.367386 12 F s 175 1.356656 7 C pz 40 1.326649 2 C pz 254 1.288436 10 C px Vector 206 Occ=0.000000D+00 E= 2.105329D+00 MO Center= 5.2D-01, -7.0D-01, -1.5D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.466933 4 C py 95 -1.219179 4 C s 37 0.855423 2 C s 145 -0.703888 6 F s 40 -0.696864 2 C pz 176 0.599144 7 C s 254 -0.590159 10 C px 297 0.473787 11 F d 2 91 0.447926 4 C s 307 0.442921 12 F s Vector 207 Occ=0.000000D+00 E= 2.116028D+00 MO Center= -1.9D-01, 1.2D-05, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.894257 4 C s 41 -4.547097 2 C s 257 -2.267549 10 C s 97 -2.067323 4 C py 176 -2.022219 7 C s 118 1.579135 5 F s 37 -1.452274 2 C s 149 -1.444227 6 F s 91 1.323603 4 C s 38 -1.291494 2 C px Vector 208 Occ=0.000000D+00 E= 2.147462D+00 MO Center= -3.3D-01, -9.0D-02, -6.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.332861 2 C s 95 -7.215555 4 C s 257 -2.404538 10 C s 254 -2.178795 10 C px 97 1.964572 4 C py 92 -1.659405 4 C px 145 -1.559951 6 F s 280 -1.499123 11 F s 311 1.323522 12 F s 43 1.297172 2 C py Vector 209 Occ=0.000000D+00 E= 2.161931D+00 MO Center= -2.3D-01, 8.1D-02, 5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.592792 4 C s 176 -5.046654 7 C s 41 -3.843604 2 C s 91 -3.776554 4 C s 37 3.516383 2 C s 257 1.658676 10 C s 338 -1.651371 13 F s 172 1.570804 7 C s 39 1.532882 2 C py 10 -1.398194 1 F s Vector 210 Occ=0.000000D+00 E= 2.181329D+00 MO Center= -5.8D-01, 1.4D-03, 8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.801074 2 C s 176 2.688606 7 C s 93 2.469367 4 C py 172 -2.193825 7 C s 253 2.120894 10 C s 38 1.812994 2 C px 95 -1.675882 4 C s 41 -1.603302 2 C s 10 -1.510194 1 F s 94 -1.506341 4 C pz Vector 211 Occ=0.000000D+00 E= 2.194638D+00 MO Center= 1.6D-01, -4.0D-02, 8.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 9.960219 7 C s 257 -6.884529 10 C s 172 -4.963243 7 C s 253 4.018249 10 C s 41 -2.793090 2 C s 226 1.656391 9 F s 203 -1.540413 8 F s 149 -1.460768 6 F s 174 1.460675 7 C py 260 -1.427349 10 C pz Vector 212 Occ=0.000000D+00 E= 2.244963D+00 MO Center= -1.8D-01, -1.6D-01, 2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.403696 4 C s 253 -2.241939 10 C s 173 -2.074538 7 C px 226 2.003962 9 F s 94 1.848008 4 C pz 175 -1.741201 7 C pz 255 -1.559467 10 C py 280 1.242637 11 F s 122 -1.200809 5 F s 256 1.168492 10 C pz Vector 213 Occ=0.000000D+00 E= 2.257523D+00 MO Center= 3.7D-01, -6.5D-02, -1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.550706 7 C s 257 -3.010810 10 C s 95 2.723897 4 C s 254 2.367340 10 C px 41 -2.332226 2 C s 174 1.979723 7 C py 230 -1.778967 9 F s 203 -1.620039 8 F s 307 -1.572970 12 F s 94 -1.387071 4 C pz Vector 214 Occ=0.000000D+00 E= 2.274478D+00 MO Center= -9.8D-02, 1.4D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.157360 4 C s 41 -3.022817 2 C s 253 2.054858 10 C s 175 1.967130 7 C pz 230 -1.811075 9 F s 257 -1.794709 10 C s 203 1.443308 8 F s 38 -1.426987 2 C px 334 -1.417427 13 F s 122 -1.378551 5 F s Vector 215 Occ=0.000000D+00 E= 2.286131D+00 MO Center= -6.1D-02, 5.0D-02, -3.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.745237 10 C s 95 3.164666 4 C s 91 -3.109490 4 C s 174 2.419591 7 C py 257 -2.410784 10 C s 118 1.768262 5 F s 334 -1.418775 13 F s 38 1.394619 2 C px 256 1.366246 10 C pz 40 -1.211523 2 C pz Vector 216 Occ=0.000000D+00 E= 2.321554D+00 MO Center= -2.7D-01, 4.9D-01, -1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 6.544754 7 C s 95 -3.862473 4 C s 172 -2.612786 7 C s 257 -2.579811 10 C s 149 1.685737 6 F s 174 -1.584632 7 C py 91 1.560930 4 C s 92 1.489855 4 C px 230 -1.442373 9 F s 199 1.423327 8 F s Vector 217 Occ=0.000000D+00 E= 2.346718D+00 MO Center= 3.2D-01, 2.5D-01, 4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.525016 4 C s 145 2.034423 6 F s 253 -1.961452 10 C s 41 -1.833899 2 C s 91 -1.796084 4 C s 94 -1.541314 4 C pz 226 1.394253 9 F s 199 1.217376 8 F s 93 -1.210426 4 C py 92 -0.906427 4 C px Vector 218 Occ=0.000000D+00 E= 2.385542D+00 MO Center= -1.1D-01, -2.4D-02, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.196529 10 C px 94 -1.940450 4 C pz 311 -1.528849 12 F s 253 -1.401573 10 C s 256 -1.185687 10 C pz 37 -1.058385 2 C s 145 1.024878 6 F s 118 -0.989013 5 F s 338 0.897753 13 F s 93 -0.872839 4 C py Vector 219 Occ=0.000000D+00 E= 2.420278D+00 MO Center= 8.0D-01, 2.2D-02, -8.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.142942 4 C pz 37 -0.885872 2 C s 199 -0.815912 8 F s 122 0.762039 5 F s 95 -0.752281 4 C s 93 -0.694153 4 C py 175 -0.649261 7 C pz 226 0.647673 9 F s 92 0.635703 4 C px 174 0.620301 7 C py Vector 220 Occ=0.000000D+00 E= 2.454892D+00 MO Center= -2.8D-01, 6.8D-02, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.607582 4 C s 257 2.095471 10 C s 254 1.930846 10 C px 253 -1.865903 10 C s 175 -1.820686 7 C pz 94 -1.776896 4 C pz 176 -1.580574 7 C s 93 -1.537720 4 C py 311 -1.433834 12 F s 173 1.324883 7 C px Vector 221 Occ=0.000000D+00 E= 2.478916D+00 MO Center= -8.1D-02, 1.3D-01, 2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.636832 4 C s 353 -1.357742 14 H s 38 -1.326889 2 C px 41 1.066744 2 C s 39 -1.012936 2 C py 51 0.996443 2 C d -1 256 0.824950 10 C pz 68 -0.817175 3 F s 172 -0.790962 7 C s 175 0.733138 7 C pz Vector 222 Occ=0.000000D+00 E= 2.502296D+00 MO Center= 1.8D-02, 1.9D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.716282 4 C s 176 -1.388084 7 C s 173 0.950739 7 C px 38 0.764625 2 C px 37 -0.703629 2 C s 122 -0.690628 5 F s 107 0.674514 4 C d 1 68 0.651687 3 F s 54 0.625632 2 C d 2 257 0.578947 10 C s Vector 223 Occ=0.000000D+00 E= 2.512893D+00 MO Center= -1.1D-01, 1.5D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.157610 10 C s 173 1.646412 7 C px 93 1.512467 4 C py 172 -1.369678 7 C s 256 1.169928 10 C pz 338 -1.091028 13 F s 37 1.005169 2 C s 149 -0.971044 6 F s 91 0.831221 4 C s 254 -0.802567 10 C px Vector 224 Occ=0.000000D+00 E= 2.564516D+00 MO Center= -3.9D-01, -3.7D-01, 3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.887162 2 C px 174 2.539027 7 C py 255 2.115798 10 C py 14 -2.006800 1 F s 203 -2.010279 8 F s 68 1.855144 3 F s 253 1.675532 10 C s 257 -1.613762 10 C s 95 1.546762 4 C s 10 -1.536148 1 F s Vector 225 Occ=0.000000D+00 E= 2.574936D+00 MO Center= -4.8D-01, 1.7D-01, 4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.029136 7 C s 257 -2.251160 10 C s 93 2.239675 4 C py 37 2.078541 2 C s 255 1.980046 10 C py 41 -1.415153 2 C s 203 -1.302179 8 F s 334 1.223423 13 F s 338 1.107362 13 F s 280 -0.968562 11 F s Vector 226 Occ=0.000000D+00 E= 2.595649D+00 MO Center= 5.8D-01, -3.1D-01, -7.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.397636 10 C s 175 2.234075 7 C pz 95 1.721497 4 C s 91 1.643885 4 C s 37 -1.594835 2 C s 94 -1.470128 4 C pz 174 1.449100 7 C py 172 -1.255201 7 C s 10 1.225826 1 F s 38 -1.222204 2 C px Vector 227 Occ=0.000000D+00 E= 2.609723D+00 MO Center= -1.5D-01, -7.2D-02, -3.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.458008 4 C s 92 2.384734 4 C px 280 2.139066 11 F s 38 2.061400 2 C px 91 -1.948543 4 C s 254 1.931785 10 C px 118 1.912760 5 F s 284 1.837823 11 F s 230 -1.775153 9 F s 256 1.672290 10 C pz Vector 228 Occ=0.000000D+00 E= 2.615435D+00 MO Center= 5.2D-01, -5.7D-01, -9.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.673570 10 C px 307 -3.011886 12 F s 334 2.595708 13 F s 311 -2.567934 12 F s 338 2.341350 13 F s 255 2.200374 10 C py 176 2.148313 7 C s 256 -2.021451 10 C pz 336 1.553706 13 F py 308 1.483912 12 F px Vector 229 Occ=0.000000D+00 E= 2.639414D+00 MO Center= -3.9D-01, 3.9D-01, 3.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 4.229515 4 C pz 145 -3.372076 6 F s 149 -3.177057 6 F s 254 -2.964746 10 C px 37 2.593354 2 C s 92 2.161726 4 C px 118 2.140514 5 F s 122 1.908239 5 F s 93 1.748936 4 C py 95 1.720694 4 C s Vector 230 Occ=0.000000D+00 E= 2.653821D+00 MO Center= 2.2D-01, 9.1D-02, -2.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.153855 10 C px 280 1.995743 11 F s 175 -1.809055 7 C pz 284 1.782022 11 F s 174 1.760798 7 C py 199 -1.681303 8 F s 203 -1.611747 8 F s 256 1.598179 10 C pz 176 1.561695 7 C s 91 1.472256 4 C s Vector 231 Occ=0.000000D+00 E= 2.670121D+00 MO Center= 3.0D-01, 3.4D-01, 2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 174 3.832192 7 C py 226 3.176760 9 F s 230 2.601008 9 F s 175 -2.501835 7 C pz 199 -2.303668 8 F s 173 -2.175530 7 C px 203 -2.044806 8 F s 176 -1.426157 7 C s 227 -1.353217 9 F px 172 -1.268789 7 C s Vector 232 Occ=0.000000D+00 E= 2.704715D+00 MO Center= -5.9D-01, 1.8D-01, 3.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.728866 4 C s 176 -3.514141 7 C s 118 -3.347159 5 F s 92 -2.891436 4 C px 172 2.670244 7 C s 122 -2.502761 5 F s 94 -2.032475 4 C pz 91 1.753951 4 C s 93 1.719493 4 C py 107 -1.654606 4 C d 1 Vector 233 Occ=0.000000D+00 E= 2.713283D+00 MO Center= 5.7D-02, -3.2D-02, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.614052 7 C s 199 -2.249013 8 F s 174 1.969267 7 C py 40 -1.738616 2 C pz 203 -1.668735 8 F s 256 -1.427933 10 C pz 253 1.357898 10 C s 353 -1.341435 14 H s 41 -1.301533 2 C s 280 -1.183529 11 F s Vector 234 Occ=0.000000D+00 E= 2.736829D+00 MO Center= -1.4D-01, -3.8D-02, 4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.930708 2 C s 40 1.839912 2 C pz 172 1.792514 7 C s 173 1.759781 7 C px 41 1.712640 2 C s 64 -1.618977 3 F s 94 -1.535364 4 C pz 226 -1.439759 9 F s 68 -1.431487 3 F s 10 -1.400761 1 F s Vector 235 Occ=0.000000D+00 E= 2.793994D+00 MO Center= -4.0D-01, -4.1D-01, 3.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.636146 2 C s 253 3.313907 10 C s 353 -2.792637 14 H s 91 -2.344223 4 C s 93 2.152975 4 C py 172 -2.068818 7 C s 92 2.026075 4 C px 338 -1.520316 13 F s 41 -1.511148 2 C s 94 -1.438862 4 C pz Vector 236 Occ=0.000000D+00 E= 2.851663D+00 MO Center= -1.9D-01, -4.4D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.191811 10 C s 176 -4.339577 7 C s 257 2.713169 10 C s 37 -2.161739 2 C s 353 2.123116 14 H s 40 2.048919 2 C pz 41 1.804175 2 C s 175 1.740128 7 C pz 307 -1.519403 12 F s 203 1.421829 8 F s Vector 237 Occ=0.000000D+00 E= 2.910692D+00 MO Center= 1.1D-01, 3.2D-01, 1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.192653 4 C s 145 -2.520887 6 F s 199 -1.947832 8 F s 149 -1.456247 6 F s 186 -1.448180 7 C d -1 92 1.398098 4 C px 174 1.399028 7 C py 254 1.391978 10 C px 105 1.304645 4 C d -1 37 -1.296805 2 C s Vector 238 Occ=0.000000D+00 E= 2.951577D+00 MO Center= -6.5D-01, 2.3D-02, 6.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 3.537577 14 H s 40 2.158058 2 C pz 91 -1.992307 4 C s 37 -1.726952 2 C s 39 1.493717 2 C py 226 1.342730 9 F s 338 1.237427 13 F s 93 -1.210370 4 C py 106 1.145184 4 C d 0 334 1.136259 13 F s Vector 239 Occ=0.000000D+00 E= 2.984614D+00 MO Center= -2.4D-01, 3.7D-01, 3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.335152 4 C s 172 -2.205101 7 C s 174 -1.709447 7 C py 37 1.644468 2 C s 93 1.592910 4 C py 149 -1.531278 6 F s 41 1.401019 2 C s 10 -1.343105 1 F s 145 -1.317350 6 F s 253 -1.265491 10 C s Vector 240 Occ=0.000000D+00 E= 3.023260D+00 MO Center= -4.8D-01, -2.7D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.639359 2 C s 253 3.088888 10 C s 353 -3.000121 14 H s 175 -2.357440 7 C pz 226 2.069998 9 F s 41 2.006700 2 C s 91 -2.005653 4 C s 174 1.972200 7 C py 95 -1.904416 4 C s 230 1.810276 9 F s Vector 241 Occ=0.000000D+00 E= 3.121585D+00 MO Center= 3.0D-01, -1.0D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.692283 4 C s 176 2.534910 7 C s 118 -2.132523 5 F s 41 2.066445 2 C s 95 -2.051285 4 C s 257 -1.893255 10 C s 174 1.658201 7 C py 199 -1.602819 8 F s 122 -1.380166 5 F s 94 -1.233315 4 C pz Vector 242 Occ=0.000000D+00 E= 3.144190D+00 MO Center= 4.2D-01, -3.3D-01, -9.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.747983 4 C s 253 -2.544224 10 C s 173 -2.128841 7 C px 257 -2.093012 10 C s 226 1.309762 9 F s 188 1.264103 7 C d 1 266 -1.242716 10 C d -2 91 -1.235056 4 C s 176 -1.185791 7 C s 284 1.183255 11 F s Vector 243 Occ=0.000000D+00 E= 3.173224D+00 MO Center= 1.7D-03, -3.4D-01, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.559210 2 C s 91 1.500320 4 C s 257 -0.936960 10 C s 268 0.888693 10 C d 0 92 -0.862171 4 C px 37 0.844908 2 C s 175 0.809106 7 C pz 334 0.805416 13 F s 145 -0.785827 6 F s 64 -0.768732 3 F s Vector 244 Occ=0.000000D+00 E= 3.309717D+00 MO Center= -2.6D-01, -2.4D-01, 6.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.917228 10 C s 172 2.689922 7 C s 307 -2.030568 12 F s 93 1.347906 4 C py 95 1.318197 4 C s 39 1.258818 2 C py 64 -1.133126 3 F s 353 1.115232 14 H s 199 -1.109566 8 F s 311 -1.105824 12 F s Vector 245 Occ=0.000000D+00 E= 3.326812D+00 MO Center= 1.8D-03, -2.7D-01, -7.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.734582 10 C s 37 -1.956061 2 C s 172 1.892751 7 C s 353 1.639940 14 H s 95 -1.539102 4 C s 176 1.517386 7 C s 199 -1.485485 8 F s 280 -1.430372 11 F s 173 1.168251 7 C px 334 -1.143273 13 F s Vector 246 Occ=0.000000D+00 E= 3.345780D+00 MO Center= -2.5D-01, -9.8D-02, 1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.031904 4 C s 37 1.559697 2 C s 92 1.107155 4 C px 226 -1.074570 9 F s 173 0.945602 7 C px 93 0.884151 4 C py 34 0.845185 2 C px 39 0.838425 2 C py 145 -0.839032 6 F s 89 0.807184 4 C py Vector 247 Occ=0.000000D+00 E= 3.368175D+00 MO Center= -1.2D-01, -6.5D-02, 1.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.051930 4 C s 145 -1.722979 6 F s 92 1.609085 4 C px 37 1.521261 2 C s 93 1.303752 4 C py 94 1.257700 4 C pz 118 1.237186 5 F s 41 -1.078125 2 C s 40 -1.037711 2 C pz 91 -1.042660 4 C s Vector 248 Occ=0.000000D+00 E= 3.390909D+00 MO Center= -3.4D-02, -1.2D-01, -2.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.492433 2 C s 91 2.212581 4 C s 172 1.804727 7 C s 353 -1.804522 14 H s 145 -1.754631 6 F s 254 -1.394955 10 C px 280 -1.305096 11 F s 93 1.239497 4 C py 64 -1.066012 3 F s 173 1.040278 7 C px Vector 249 Occ=0.000000D+00 E= 3.413205D+00 MO Center= -1.1D-01, -7.3D-02, 1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.565624 4 C s 172 2.469856 7 C s 95 2.034796 4 C s 199 -1.691379 8 F s 307 -1.669818 12 F s 254 1.469319 10 C px 253 1.387688 10 C s 118 -1.378075 5 F s 92 -1.231513 4 C px 122 -1.174985 5 F s Vector 250 Occ=0.000000D+00 E= 3.421562D+00 MO Center= -1.5D-01, -3.2D-01, -1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.783026 7 C s 37 1.425780 2 C s 255 -1.373325 10 C py 226 -1.157540 9 F s 353 -1.069890 14 H s 38 -1.028275 2 C px 338 -0.951778 13 F s 93 0.908940 4 C py 266 0.880101 10 C d -2 257 0.874102 10 C s Vector 251 Occ=0.000000D+00 E= 3.459206D+00 MO Center= 2.6D-01, -3.5D-01, -6.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 2.381403 10 C py 334 2.214298 13 F s 176 1.971611 7 C s 257 -1.590058 10 C s 353 -1.486104 14 H s 94 1.442635 4 C pz 270 1.446200 10 C d 2 251 1.249902 10 C py 280 -1.220033 11 F s 40 -1.173583 2 C pz Vector 252 Occ=0.000000D+00 E= 3.492400D+00 MO Center= 2.9D-01, -3.7D-01, -8.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.934840 4 C s 176 -2.248416 7 C s 37 -1.906745 2 C s 172 1.868053 7 C s 256 -1.637333 10 C pz 268 1.353588 10 C d 0 280 -1.359579 11 F s 93 -1.310674 4 C py 175 -1.177361 7 C pz 284 -1.143158 11 F s Vector 253 Occ=0.000000D+00 E= 3.519428D+00 MO Center= -8.0D-01, -4.6D-01, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.036913 4 C s 37 -1.694472 2 C s 94 1.628646 4 C pz 172 -1.478102 7 C s 52 1.456969 2 C d 0 39 -1.374931 2 C py 40 1.247000 2 C pz 92 1.209926 4 C px 36 1.129953 2 C pz 173 1.127596 7 C px Vector 254 Occ=0.000000D+00 E= 3.526808D+00 MO Center= -1.5D-01, -4.4D-02, 2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -2.018174 7 C s 173 2.017217 7 C px 176 -2.015438 7 C s 95 1.982139 4 C s 253 1.912731 10 C s 93 -1.472362 4 C py 175 1.377426 7 C pz 92 1.369666 4 C px 38 -1.159911 2 C px 226 -1.099351 9 F s Vector 255 Occ=0.000000D+00 E= 3.534749D+00 MO Center= 1.1D-01, -5.0D-01, -5.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.339716 7 C s 253 -4.190794 10 C s 37 3.394936 2 C s 91 -3.104118 4 C s 256 -2.754476 10 C pz 174 -2.508321 7 C py 95 -2.342956 4 C s 40 -2.209487 2 C pz 353 -2.126579 14 H s 255 -1.936559 10 C py Vector 256 Occ=0.000000D+00 E= 3.559903D+00 MO Center= -2.1D-01, -1.1D-03, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.613866 2 C s 172 -3.468444 7 C s 91 -3.424007 4 C s 253 3.349773 10 C s 256 2.600918 10 C pz 40 -2.186308 2 C pz 93 2.186891 4 C py 174 1.905631 7 C py 38 1.521876 2 C px 353 -1.432920 14 H s Vector 257 Occ=0.000000D+00 E= 3.612998D+00 MO Center= -6.0D-03, 3.6D-01, 2.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.683037 4 C s 172 -6.602784 7 C s 94 -4.093753 4 C pz 175 -4.047385 7 C pz 173 3.322811 7 C px 92 3.049054 4 C px 37 2.948988 2 C s 253 -2.760612 10 C s 353 -2.202243 14 H s 189 -1.733235 7 C d 2 Vector 258 Occ=0.000000D+00 E= 3.632533D+00 MO Center= 1.9D-02, 3.8D-01, 2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.556227 4 C s 176 3.255369 7 C s 173 1.598926 7 C px 37 -1.568762 2 C s 253 -1.545593 10 C s 230 -1.454659 9 F s 92 1.415552 4 C px 174 -1.399074 7 C py 188 -1.319723 7 C d 1 254 1.219907 10 C px Vector 259 Occ=0.000000D+00 E= 3.639744D+00 MO Center= -9.8D-02, 3.2D-01, 2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.591856 4 C s 172 2.499480 7 C s 91 2.364288 4 C s 253 -2.339880 10 C s 41 -2.217496 2 C s 255 -1.476666 10 C py 122 -1.413517 5 F s 40 1.340878 2 C pz 175 -1.236910 7 C pz 38 -1.203232 2 C px Vector 260 Occ=0.000000D+00 E= 3.666555D+00 MO Center= 1.9D-01, 2.7D-01, 8.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 2.073166 7 C s 353 -1.828406 14 H s 226 -1.809154 9 F s 187 -1.755869 7 C d 0 93 -1.661223 4 C py 106 -1.653536 4 C d 0 334 -1.392728 13 F s 95 1.382141 4 C s 257 -1.363707 10 C s 229 1.202549 9 F pz Vector 261 Occ=0.000000D+00 E= 3.705118D+00 MO Center= -2.3D-01, 8.1D-02, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 6.015197 7 C s 257 -3.191691 10 C s 37 2.609043 2 C s 41 -2.514819 2 C s 199 -2.332808 8 F s 118 -2.247686 5 F s 226 2.053452 9 F s 93 1.917356 4 C py 280 -1.706058 11 F s 256 -1.625646 10 C pz Vector 262 Occ=0.000000D+00 E= 3.746458D+00 MO Center= -6.2D-01, -1.7D-01, 7.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 3.866661 7 C s 41 -2.866237 2 C s 37 2.632059 2 C s 145 -2.506658 6 F s 353 2.456109 14 H s 38 2.404487 2 C px 91 -2.319828 4 C s 10 -2.281721 1 F s 253 2.265365 10 C s 39 2.114258 2 C py Vector 263 Occ=0.000000D+00 E= 3.779882D+00 MO Center= -1.4D-01, 2.1D-01, 2.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 6.429855 7 C s 172 -4.545813 7 C s 253 3.854350 10 C s 257 -3.180652 10 C s 95 -2.943195 4 C s 92 2.563143 4 C px 118 1.890700 5 F s 64 1.857790 3 F s 104 1.775709 4 C d -2 186 -1.773156 7 C d -1 Vector 264 Occ=0.000000D+00 E= 3.782556D+00 MO Center= -8.9D-02, 1.1D-01, 3.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.296360 2 C s 91 -3.178963 4 C s 254 -2.353574 10 C px 307 2.267410 12 F s 176 -2.158059 7 C s 174 2.110950 7 C py 95 2.015205 4 C s 188 1.787879 7 C d 1 226 1.730246 9 F s 173 -1.583142 7 C px Vector 265 Occ=0.000000D+00 E= 3.909640D+00 MO Center= -1.4D-01, 1.3D-01, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.735736 4 C s 41 2.572278 2 C s 254 -1.802579 10 C px 174 -1.609006 7 C py 107 1.431938 4 C d 1 307 1.417389 12 F s 105 -1.374130 4 C d -1 353 -1.291678 14 H s 10 -1.281810 1 F s 187 1.249965 7 C d 0 Vector 266 Occ=0.000000D+00 E= 4.049672D+00 MO Center= -1.4D+00, -1.1D+00, 5.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.679316 4 C s 41 3.382419 2 C s 38 2.401684 2 C px 176 -1.723712 7 C s 14 -1.677885 1 F s 39 -1.651083 2 C py 10 -1.547141 1 F s 172 -1.499416 7 C s 68 1.215137 3 F s 97 1.124639 4 C py Vector 267 Occ=0.000000D+00 E= 4.104636D+00 MO Center= -1.1D+00, -1.0D+00, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.944445 4 C s 38 1.719417 2 C px 172 -1.391844 7 C s 174 1.272274 7 C py 40 -1.191624 2 C pz 359 -1.162630 14 H px 68 1.139256 3 F s 41 -1.130680 2 C s 176 -1.024076 7 C s 254 -0.993717 10 C px Vector 268 Occ=0.000000D+00 E= 4.203601D+00 MO Center= 3.1D-01, -5.8D-01, -1.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.296164 4 C s 280 -2.763854 11 F s 41 -2.195788 2 C s 334 2.205776 13 F s 251 1.941560 10 C py 252 -1.644449 10 C pz 336 1.636499 13 F py 281 -1.607853 11 F px 283 -1.498003 11 F pz 256 -1.327964 10 C pz Vector 269 Occ=0.000000D+00 E= 4.207458D+00 MO Center= 6.8D-02, -6.1D-01, -1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.490058 4 C s 257 -2.375249 10 C s 307 -2.213111 12 F s 250 1.716055 10 C px 254 1.658601 10 C px 308 1.533862 12 F px 334 1.538114 13 F s 34 1.365486 2 C px 64 1.365969 3 F s 10 -1.266418 1 F s Vector 270 Occ=0.000000D+00 E= 4.215831D+00 MO Center= -5.4D-02, -4.7D-01, -2.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 3.019760 7 C s 307 1.871198 12 F s 95 -1.695674 4 C s 34 1.562430 2 C px 250 -1.517901 10 C px 308 -1.384168 12 F px 64 1.348459 3 F s 257 -1.173634 10 C s 10 -1.142941 1 F s 199 -1.035447 8 F s Vector 271 Occ=0.000000D+00 E= 4.252467D+00 MO Center= 6.4D-02, 3.7D-01, 3.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -6.315279 7 C s 95 6.197919 4 C s 257 2.057898 10 C s 169 -1.794641 7 C px 41 -1.709653 2 C s 226 1.639720 9 F s 89 1.533447 4 C py 145 -1.493212 6 F s 173 -1.243265 7 C px 230 1.023764 9 F s Vector 272 Occ=0.000000D+00 E= 4.260595D+00 MO Center= 1.4D-01, 6.3D-01, 7.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 -1.890286 8 F s 95 1.831856 4 C s 170 1.622193 7 C py 201 1.463224 8 F py 145 -1.401870 6 F s 118 1.318276 5 F s 176 1.281390 7 C s 90 1.235509 4 C pz 174 1.226295 7 C py 179 -1.212586 7 C pz Vector 273 Occ=0.000000D+00 E= 4.290873D+00 MO Center= -2.5D-01, 3.2D-01, 2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.840379 4 C s 41 -3.269118 2 C s 176 -1.546508 7 C s 97 -1.322039 4 C py 90 -1.298726 4 C pz 118 -1.164512 5 F s 174 1.150262 7 C py 145 1.124105 6 F s 257 1.042461 10 C s 199 -0.954204 8 F s Vector 274 Occ=0.000000D+00 E= 4.318897D+00 MO Center= -6.5D-02, 8.0D-03, 6.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 3.522737 7 C s 257 -3.348610 10 C s 95 3.114135 4 C s 41 -2.873940 2 C s 171 1.446391 7 C pz 89 1.410026 4 C py 93 1.379231 4 C py 226 -1.240770 9 F s 118 -1.223625 5 F s 251 1.094516 10 C py Vector 275 Occ=0.000000D+00 E= 4.426249D+00 MO Center= -1.7D-01, 5.3D-02, 2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.795646 10 C s 88 1.679205 4 C px 169 1.257594 7 C px 95 -1.170140 4 C s 92 1.141986 4 C px 171 -1.145242 7 C pz 36 -1.113014 2 C pz 10 1.076664 1 F s 35 1.079646 2 C py 252 -1.057916 10 C pz Vector 276 Occ=0.000000D+00 E= 4.876352D+00 MO Center= -1.4D+00, -1.0D+00, 7.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.656922 2 C s 37 2.957461 2 C s 354 -1.637700 14 H s 36 1.121758 2 C pz 35 1.065220 2 C py 353 0.961427 14 H s 64 -0.856726 3 F s 68 -0.858334 3 F s 358 0.858976 14 H pz 357 0.832973 14 H py Vector 277 Occ=0.000000D+00 E= 6.288701D+00 MO Center= 4.6D-01, 4.3D-01, -3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.598807 7 C s 257 -1.366516 10 C s 196 0.659279 8 F px 306 -0.635533 12 F pz 95 0.603732 4 C s 192 -0.530851 8 F px 302 0.510846 12 F pz 200 -0.458891 8 F px 179 -0.453702 7 C pz 142 -0.440945 6 F px Vector 278 Occ=0.000000D+00 E= 6.298626D+00 MO Center= 5.5D-01, -4.5D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.904672 4 C s 257 -1.619233 10 C s 179 -0.996620 7 C pz 305 -0.938571 12 F py 278 0.796271 11 F py 301 0.753674 12 F py 37 0.684448 2 C s 41 0.675846 2 C s 274 -0.644154 11 F py 309 0.646924 12 F py Vector 279 Occ=0.000000D+00 E= 6.306845D+00 MO Center= -1.3D+00, -1.7D-01, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -0.882530 10 C s 41 0.864376 2 C s 37 0.854626 2 C s 14 -0.780793 1 F s 63 0.775868 3 F pz 176 0.769174 7 C s 61 0.671101 3 F px 59 -0.627633 3 F pz 38 0.535506 2 C px 57 -0.536491 3 F px Vector 280 Occ=0.000000D+00 E= 6.309390D+00 MO Center= 2.5D-01, -9.1D-01, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.452543 7 C s 41 -2.387513 2 C s 96 -1.397241 4 C px 177 -1.187657 7 C px 98 1.164479 4 C pz 97 -0.919535 4 C py 43 -0.845693 2 C py 257 -0.844213 10 C s 9 0.717043 1 F pz 8 0.665830 1 F py Vector 281 Occ=0.000000D+00 E= 6.315934D+00 MO Center= 5.3D-01, -8.9D-01, -5.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.913754 4 C s 176 -1.417369 7 C s 179 -1.099207 7 C pz 177 0.817512 7 C px 333 0.802413 13 F pz 96 0.737903 4 C px 257 -0.728583 10 C s 331 0.730869 13 F px 329 -0.644788 13 F pz 41 -0.635791 2 C s Vector 282 Occ=0.000000D+00 E= 6.339360D+00 MO Center= -1.6D-01, 6.8D-01, 2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.087030 2 C s 198 -0.810086 8 F pz 37 0.700239 2 C s 194 0.646420 8 F pz 93 0.580519 4 C py 63 0.566966 3 F pz 149 -0.548156 6 F s 202 0.535753 8 F pz 117 0.506989 5 F pz 59 -0.451232 3 F pz Vector 283 Occ=0.000000D+00 E= 6.346838D+00 MO Center= 1.9D-01, 9.9D-02, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.704687 4 C s 41 -2.538957 2 C s 179 -0.974338 7 C pz 257 -0.950146 10 C s 256 -0.840774 10 C pz 253 0.835538 10 C s 277 0.788163 11 F px 97 -0.772667 4 C py 176 -0.762247 7 C s 311 -0.748629 12 F s Vector 284 Occ=0.000000D+00 E= 6.358102D+00 MO Center= 5.1D-01, -2.1D-01, -6.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.611842 10 C s 176 -2.479278 7 C s 41 -1.858158 2 C s 95 1.501288 4 C s 253 1.308801 10 C s 178 1.217187 7 C py 97 -1.017982 4 C py 179 0.995224 7 C pz 260 0.931461 10 C pz 96 -0.768006 4 C px Vector 285 Occ=0.000000D+00 E= 6.367446D+00 MO Center= -3.5D-02, 1.5D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.461034 4 C s 176 -2.038563 7 C s 97 -0.827812 4 C py 254 0.824258 10 C px 41 -0.761322 2 C s 338 0.728540 13 F s 253 -0.677468 10 C s 142 -0.602304 6 F px 149 -0.587230 6 F s 177 0.576144 7 C px Vector 286 Occ=0.000000D+00 E= 6.371775D+00 MO Center= -1.0D+00, 2.2D-02, 9.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.801286 7 C s 62 -1.158416 3 F py 95 -1.096129 4 C s 58 0.920465 3 F py 41 -0.883237 2 C s 66 0.792665 3 F py 96 -0.720720 4 C px 70 -0.504391 3 F py 355 0.502979 14 H s 177 -0.455029 7 C px Vector 287 Occ=0.000000D+00 E= 6.377052D+00 MO Center= -1.1D-01, -2.4D-01, -4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.901982 2 C s 37 0.879445 2 C s 284 -0.836037 11 F s 331 -0.821380 13 F px 335 0.698028 13 F px 338 0.698053 13 F s 327 0.643152 13 F px 94 0.615485 4 C pz 254 -0.588523 10 C px 95 -0.582099 4 C s Vector 288 Occ=0.000000D+00 E= 6.383670D+00 MO Center= 5.1D-01, -8.7D-02, -4.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.619999 4 C s 41 -0.901270 2 C s 224 0.892285 9 F py 253 0.824063 10 C s 203 -0.783071 8 F s 284 -0.723570 11 F s 220 -0.701608 9 F py 174 0.696666 7 C py 228 -0.683310 9 F py 277 0.616577 11 F px Vector 289 Occ=0.000000D+00 E= 6.398000D+00 MO Center= 4.5D-01, -1.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.080983 10 C s 253 2.050206 10 C s 95 -1.054071 4 C s 179 0.834536 7 C pz 338 -0.825742 13 F s 284 -0.685929 11 F s 311 -0.618826 12 F s 176 0.590931 7 C s 230 -0.586025 9 F s 336 -0.577685 13 F py Vector 290 Occ=0.000000D+00 E= 6.414476D+00 MO Center= 3.7D-01, -2.1D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.879327 2 C s 257 1.620166 10 C s 176 -1.260181 7 C s 284 -1.083935 11 F s 95 -0.948417 4 C s 174 0.932361 7 C py 203 -0.797723 8 F s 253 0.776152 10 C s 355 -0.752600 14 H s 255 0.607001 10 C py Vector 291 Occ=0.000000D+00 E= 6.419769D+00 MO Center= -2.6D-01, 7.0D-01, 7.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.590488 4 C py 95 1.452135 4 C s 253 1.417520 10 C s 176 1.266028 7 C s 149 -1.193728 6 F s 338 -1.087352 13 F s 41 -0.973802 2 C s 122 -0.900191 5 F s 97 -0.892820 4 C py 37 0.866537 2 C s Vector 292 Occ=0.000000D+00 E= 6.427616D+00 MO Center= 1.1D-02, 5.7D-01, 4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -1.146355 9 F s 173 1.132758 7 C px 122 1.126109 5 F s 142 0.841398 6 F px 92 0.831820 4 C px 176 0.784606 7 C s 196 0.755031 8 F px 93 -0.748833 4 C py 138 -0.653106 6 F px 254 0.633445 10 C px Vector 293 Occ=0.000000D+00 E= 6.459703D+00 MO Center= 2.1D-01, -1.0D+00, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 2.649635 7 C s 257 -2.627938 10 C s 91 1.076951 4 C s 203 -1.047330 8 F s 174 1.041795 7 C py 68 -1.005998 3 F s 333 -0.838077 13 F pz 37 0.802276 2 C s 40 0.795602 2 C pz 178 -0.768404 7 C py Vector 294 Occ=0.000000D+00 E= 6.485970D+00 MO Center= 1.6D-01, 7.7D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.688330 2 C s 96 1.304989 4 C px 94 1.209737 4 C pz 175 1.197907 7 C pz 97 1.177406 4 C py 203 1.093409 8 F s 95 -1.067378 4 C s 178 -0.960135 7 C py 176 -0.895273 7 C s 179 -0.887650 7 C pz Vector 295 Occ=0.000000D+00 E= 6.496881D+00 MO Center= -6.6D-02, 8.9D-01, 3.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.287031 2 C s 176 -1.120603 7 C s 174 -1.064105 7 C py 92 -0.956870 4 C px 95 -0.858444 4 C s 98 -0.859630 4 C pz 96 0.800908 4 C px 91 0.732867 4 C s 68 -0.713799 3 F s 93 -0.716176 4 C py Vector 296 Occ=0.000000D+00 E= 6.505625D+00 MO Center= -2.0D-01, 8.5D-01, 2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.921509 4 C s 257 -4.934169 10 C s 176 4.746406 7 C s 41 -3.434925 2 C s 122 -1.722334 5 F s 149 -1.618830 6 F s 179 -1.413959 7 C pz 91 1.289794 4 C s 230 -1.052666 9 F s 97 -1.045660 4 C py Vector 297 Occ=0.000000D+00 E= 6.533202D+00 MO Center= 6.0D-02, -8.0D-02, 7.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 7.267969 7 C s 257 -3.611207 10 C s 41 -2.922707 2 C s 37 -2.134085 2 C s 172 1.947924 7 C s 230 -1.503247 9 F s 95 -1.272770 4 C s 177 -1.116127 7 C px 203 -1.063357 8 F s 14 1.006926 1 F s Vector 298 Occ=0.000000D+00 E= 6.560527D+00 MO Center= -3.9D-01, 3.0D-01, 9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.609243 4 C s 176 -6.445560 7 C s 41 -3.821559 2 C s 257 2.299306 10 C s 91 1.996137 4 C s 37 -1.687564 2 C s 172 -1.089856 7 C s 97 -0.992172 4 C py 177 0.804069 7 C px 149 -0.796392 6 F s Vector 299 Occ=0.000000D+00 E= 6.710495D+00 MO Center= -5.2D-01, -2.5D-01, 8.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.823592 10 C s 61 0.741027 3 F px 203 0.583731 8 F s 7 0.575575 1 F px 34 0.575273 2 C px 57 -0.555775 3 F px 64 0.544685 3 F s 197 0.542990 8 F py 284 -0.541063 11 F s 14 0.528284 1 F s Vector 300 Occ=0.000000D+00 E= 6.732165D+00 MO Center= -1.2D-01, -8.2D-01, -4.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.213490 4 C s 176 -1.075216 7 C s 332 -0.918560 13 F py 41 -0.768218 2 C s 338 0.738659 13 F s 328 0.687622 13 F py 277 0.624155 11 F px 280 0.576424 11 F s 334 -0.575124 13 F s 251 -0.572041 10 C py Vector 301 Occ=0.000000D+00 E= 6.752342D+00 MO Center= 1.9D-01, 4.6D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.980598 2 C s 95 -0.791531 4 C s 304 0.743032 12 F px 257 0.685001 10 C s 250 0.640479 10 C px 143 -0.625235 6 F py 98 0.589802 4 C pz 144 -0.581206 6 F pz 90 -0.568091 4 C pz 149 -0.559429 6 F s Vector 302 Occ=0.000000D+00 E= 6.782564D+00 MO Center= 8.4D-01, -5.1D-02, -8.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.556925 7 C s 95 -1.058963 4 C s 307 -0.875425 12 F s 304 0.853870 12 F px 250 0.728831 10 C px 199 -0.683858 8 F s 300 -0.628839 12 F px 332 0.610752 13 F py 334 0.603728 13 F s 253 0.598251 10 C s Vector 303 Occ=0.000000D+00 E= 6.843856D+00 MO Center= 1.4D-01, 3.8D-01, -1.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.484076 2 C s 95 -1.427813 4 C s 257 -1.284785 10 C s 176 1.258015 7 C s 226 1.116633 9 F s 118 -0.966319 5 F s 37 0.919535 2 C s 91 -0.876270 4 C s 172 0.825229 7 C s 253 -0.812411 10 C s Vector 304 Occ=0.000000D+00 E= 8.979899D+00 MO Center= 6.9D-01, -6.6D-01, -1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.706643 7 C s 317 0.503170 12 F d 0 37 0.468193 2 C s 290 -0.423915 11 F d 0 93 0.409150 4 C py 342 -0.404109 13 F d -2 40 -0.392394 2 C pz 345 0.359719 13 F d 1 338 -0.334219 13 F s 291 -0.332317 11 F d 1 Vector 305 Occ=0.000000D+00 E= 8.986766D+00 MO Center= 1.3D-01, -1.1D-01, -1.5D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 288 0.543661 11 F d -2 289 -0.432506 11 F d -1 95 0.393669 4 C s 315 0.330434 12 F d -2 292 0.310330 11 F d 2 316 0.311060 12 F d -1 344 0.285328 13 F d 0 91 0.266194 4 C s 293 -0.259942 11 F d -2 173 0.256786 7 C px Vector 306 Occ=0.000000D+00 E= 8.994446D+00 MO Center= 8.0D-01, 1.8D-01, -2.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.530383 8 F d 0 344 -0.353992 13 F d 0 238 0.300499 9 F d 2 207 0.295266 8 F d -2 236 0.289278 9 F d 0 235 -0.282545 9 F d -1 37 -0.277624 2 C s 315 0.255019 12 F d -2 214 -0.252361 8 F d 0 18 -0.230397 1 F d -2 Vector 307 Occ=0.000000D+00 E= 8.997442D+00 MO Center= 6.6D-01, -7.3D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -0.505881 13 F d 0 316 0.476888 12 F d -1 91 0.395611 4 C s 95 -0.389735 4 C s 175 -0.307286 7 C pz 317 -0.295541 12 F d 0 346 0.278352 13 F d 2 173 0.274318 7 C px 315 0.275428 12 F d -2 236 -0.267268 9 F d 0 Vector 308 Occ=0.000000D+00 E= 9.006622D+00 MO Center= -5.0D-01, 5.5D-01, 6.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.569393 4 C s 128 -0.395304 5 F d 0 157 0.393543 6 F d 2 155 -0.387824 6 F d 0 22 -0.351463 1 F d 2 126 0.305664 5 F d -2 154 0.305166 6 F d -1 173 0.268702 7 C px 209 -0.260744 8 F d 0 253 0.257001 10 C s Vector 309 Occ=0.000000D+00 E= 9.011412D+00 MO Center= -3.7D-01, 6.4D-02, 6.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 -0.330534 3 F d -1 40 0.328849 2 C pz 76 -0.321646 3 F d 2 256 0.305088 10 C pz 72 -0.283581 3 F d -2 255 -0.279013 10 C py 235 0.272351 9 F d -1 157 -0.260225 6 F d 2 18 -0.257545 1 F d -2 19 0.255213 1 F d -1 Vector 310 Occ=0.000000D+00 E= 9.024499D+00 MO Center= 1.2D-01, 6.7D-01, 3.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -0.467861 9 F s 173 0.449873 7 C px 210 -0.409678 8 F d 1 153 0.407521 6 F d -2 176 -0.377013 7 C s 118 0.347998 5 F s 95 0.346202 4 C s 175 0.331806 7 C pz 22 0.303353 1 F d 2 93 -0.286481 4 C py Vector 311 Occ=0.000000D+00 E= 9.035692D+00 MO Center= -6.3D-01, 4.3D-02, 1.3D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.428859 3 F d 0 257 -0.350549 10 C s 234 0.343326 9 F d -2 92 0.333985 4 C px 156 0.333278 6 F d 1 95 0.325136 4 C s 20 -0.319499 1 F d 0 41 -0.303559 2 C s 174 0.302766 7 C py 72 -0.293213 3 F d -2 Vector 312 Occ=0.000000D+00 E= 9.065127D+00 MO Center= 4.2D-03, 4.0D-01, 4.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.546616 8 F d 1 41 -0.462481 2 C s 254 -0.418937 10 C px 235 -0.410499 9 F d -1 91 0.343405 4 C s 353 0.342644 14 H s 127 0.339941 5 F d -1 40 0.328566 2 C pz 145 -0.323362 6 F s 95 0.315738 4 C s Vector 313 Occ=0.000000D+00 E= 9.076188D+00 MO Center= 2.6D-01, 6.8D-02, -1.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.484891 4 C s 172 0.409610 7 C s 254 0.354579 10 C px 307 -0.351835 12 F s 173 0.349936 7 C px 292 0.347757 11 F d 2 92 -0.345575 4 C px 345 0.327399 13 F d 1 127 0.297395 5 F d -1 238 -0.288945 9 F d 2 Vector 314 Occ=0.000000D+00 E= 9.094694D+00 MO Center= 6.4D-01, -8.5D-01, -1.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 0.493341 11 F d 2 345 -0.453680 13 F d 1 315 0.405999 12 F d -2 342 -0.383057 13 F d -2 318 0.359107 12 F d 1 289 0.339795 11 F d -1 95 -0.288482 4 C s 319 -0.289134 12 F d 2 297 -0.251172 11 F d 2 346 -0.238472 13 F d 2 Vector 315 Occ=0.000000D+00 E= 9.098784D+00 MO Center= -3.4D-01, 9.7D-02, 7.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.919851 4 C s 176 -0.640426 7 C s 18 0.374137 1 F d -2 41 -0.366044 2 C s 37 -0.338381 2 C s 19 -0.332505 1 F d -1 93 -0.326729 4 C py 73 -0.316065 3 F d -1 173 0.314565 7 C px 130 -0.304457 5 F d 2 Vector 316 Occ=0.000000D+00 E= 9.102894D+00 MO Center= -4.4D-01, -2.9D-01, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.439978 11 F s 176 -0.415401 7 C s 20 -0.385075 1 F d 0 254 0.382280 10 C px 37 -0.363269 2 C s 345 0.358191 13 F d 1 74 -0.353516 3 F d 0 157 0.328235 6 F d 2 126 -0.297674 5 F d -2 319 -0.271747 12 F d 2 Vector 317 Occ=0.000000D+00 E= 9.112910D+00 MO Center= 6.9D-03, 4.4D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.826823 7 C s 257 -0.551231 10 C s 255 0.541058 10 C py 153 0.459528 6 F d -2 334 0.430017 13 F s 92 -0.390090 4 C px 156 0.389897 6 F d 1 74 -0.361531 3 F d 0 289 0.351077 11 F d -1 122 -0.324138 5 F s Vector 318 Occ=0.000000D+00 E= 9.123021D+00 MO Center= 4.9D-01, -2.7D-02, -7.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.686719 7 C s 257 -1.275428 10 C s 253 -0.561733 10 C s 95 -0.458769 4 C s 178 -0.360485 7 C py 234 -0.360798 9 F d -2 175 -0.348656 7 C pz 256 0.349212 10 C pz 208 0.333306 8 F d -1 343 0.329268 13 F d -1 Vector 319 Occ=0.000000D+00 E= 9.128097D+00 MO Center= -2.1D-02, -2.0D-01, 3.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.902113 7 C s 257 -0.492439 10 C s 175 0.419538 7 C pz 203 0.408103 8 F s 20 0.404060 1 F d 0 174 -0.404607 7 C py 93 0.373422 4 C py 230 -0.347149 9 F s 95 -0.342687 4 C s 334 -0.332424 13 F s Vector 320 Occ=0.000000D+00 E= 9.131557D+00 MO Center= -1.5D-01, -1.1D-02, -8.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -1.315393 7 C s 41 1.212700 2 C s 37 0.744776 2 C s 257 0.528005 10 C s 94 -0.472867 4 C pz 122 -0.381236 5 F s 316 -0.376213 12 F d -1 73 0.371622 3 F d -1 95 -0.372283 4 C s 334 -0.365546 13 F s Vector 321 Occ=0.000000D+00 E= 9.145819D+00 MO Center= -1.5D-01, -3.2D-02, 1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.715445 10 C s 95 -0.632914 4 C s 41 0.531221 2 C s 353 -0.513084 14 H s 203 0.456975 8 F s 157 -0.453222 6 F d 2 40 -0.438775 2 C pz 174 -0.407515 7 C py 176 -0.399713 7 C s 126 0.342458 5 F d -2 Vector 322 Occ=0.000000D+00 E= 9.152635D+00 MO Center= -3.6D-01, 4.4D-01, 8.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.878940 4 C pz 173 -0.691682 7 C px 41 0.649577 2 C s 95 -0.527648 4 C s 230 0.457201 9 F s 257 -0.425914 10 C s 128 0.389927 5 F d 0 130 0.376552 5 F d 2 149 -0.349769 6 F s 156 0.322132 6 F d 1 Vector 323 Occ=0.000000D+00 E= 9.160643D+00 MO Center= -6.5D-01, -4.8D-02, 8.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.867394 4 C s 41 -0.616173 2 C s 38 -0.605589 2 C px 94 0.464671 4 C pz 20 -0.453070 1 F d 0 156 0.406613 6 F d 1 92 0.390255 4 C px 118 0.367967 5 F s 72 0.348633 3 F d -2 230 -0.348815 9 F s Vector 324 Occ=0.000000D+00 E= 9.165745D+00 MO Center= 6.4D-01, 2.9D-01, 7.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 174 0.892896 7 C py 95 0.719634 4 C s 175 -0.626821 7 C pz 203 -0.564439 8 F s 353 -0.547457 14 H s 37 0.490639 2 C s 40 -0.474849 2 C pz 41 -0.444882 2 C s 226 0.412178 9 F s 38 0.409136 2 C px Vector 325 Occ=0.000000D+00 E= 9.183798D+00 MO Center= -1.9D-01, 4.4D-01, 5.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.641345 7 C s 95 -0.617850 4 C s 92 0.601585 4 C px 122 0.512767 5 F s 173 0.447734 7 C px 230 -0.392483 9 F s 127 0.352516 5 F d -1 94 0.341428 4 C pz 129 -0.339600 5 F d 1 145 -0.338008 6 F s Vector 326 Occ=0.000000D+00 E= 9.232861D+00 MO Center= 7.4D-01, -5.4D-01, -1.4D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.485166 7 C s 254 0.969729 10 C px 257 -0.735282 10 C s 311 -0.652479 12 F s 91 0.585222 4 C s 290 -0.504205 11 F d 0 338 0.500351 13 F s 95 -0.475209 4 C s 253 -0.457929 10 C s 342 0.429419 13 F d -2 Vector 327 Occ=0.000000D+00 E= 9.236141D+00 MO Center= 6.4D-01, -5.3D-01, -1.4D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.725045 4 C s 284 0.519732 11 F s 338 -0.484751 13 F s 255 -0.474217 10 C py 317 0.460657 12 F d 0 256 0.453863 10 C pz 343 0.449587 13 F d -1 288 -0.400662 11 F d -2 122 -0.377046 5 F s 254 0.378883 10 C px Vector 328 Occ=0.000000D+00 E= 9.280588D+00 MO Center= -8.6D-01, -2.5D-02, 1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.560939 1 F d 2 94 0.450046 4 C pz 175 0.451520 7 C pz 130 -0.382769 5 F d 2 172 0.372707 7 C s 76 -0.352218 3 F d 2 128 0.347958 5 F d 0 253 0.346279 10 C s 27 -0.337059 1 F d 2 72 -0.328695 3 F d -2 Vector 329 Occ=0.000000D+00 E= 9.312681D+00 MO Center= 6.7D-01, 5.1D-01, -3.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.480005 7 C pz 236 -0.477322 9 F d 0 209 0.461901 8 F d 0 176 -0.410354 7 C s 91 -0.395934 4 C s 253 0.392003 10 C s 174 0.381277 7 C py 155 -0.342673 6 F d 0 95 0.332976 4 C s 208 -0.305660 8 F d -1 Vector 330 Occ=0.000000D+00 E= 9.327541D+00 MO Center= -6.7D-01, 1.9D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.745533 2 C s 95 -0.583016 4 C s 257 0.499811 10 C s 76 -0.436503 3 F d 2 93 0.431121 4 C py 72 -0.411037 3 F d -2 73 0.390049 3 F d -1 175 -0.390290 7 C pz 236 0.345866 9 F d 0 40 -0.301652 2 C pz Vector 331 Occ=0.000000D+00 E= 9.370173D+00 MO Center= 1.0D-01, 2.1D-01, -2.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.016022 7 C s 257 -0.555037 10 C s 41 -0.529747 2 C s 155 0.422306 6 F d 0 93 0.417085 4 C py 315 -0.373072 12 F d -2 153 -0.356243 6 F d -2 288 0.350068 11 F d -2 37 0.341553 2 C s 344 -0.334229 13 F d 0 Vector 332 Occ=0.000000D+00 E= 9.374073D+00 MO Center= -5.8D-01, -4.9D-02, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.051409 4 C s 172 0.669897 7 C s 73 -0.490699 3 F d -1 92 -0.445525 4 C px 54 -0.413141 2 C d 2 19 0.387125 1 F d -1 155 -0.361331 6 F d 0 257 -0.347967 10 C s 72 0.334754 3 F d -2 187 -0.332819 7 C d 0 Vector 333 Occ=0.000000D+00 E= 9.412654D+00 MO Center= 6.2D-01, 4.2D-01, -6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.971076 4 C s 41 -0.714831 2 C s 253 0.660077 10 C s 175 0.621235 7 C pz 94 -0.499715 4 C pz 257 -0.465527 10 C s 174 0.378479 7 C py 92 0.357734 4 C px 176 0.334985 7 C s 317 -0.315145 12 F d 0 Vector 334 Occ=0.000000D+00 E= 9.444321D+00 MO Center= -3.0D-01, 1.4D-02, 6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 1.640287 7 C s 257 -0.947638 10 C s 41 -0.934451 2 C s 172 -0.655114 7 C s 108 0.441376 4 C d 2 106 -0.411628 4 C d 0 95 0.405708 4 C s 187 -0.400028 7 C d 0 37 0.388964 2 C s 50 0.373329 2 C d -2 Vector 335 Occ=0.000000D+00 E= 9.518951D+00 MO Center= -3.3D-01, 2.9D-01, 7.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.776353 4 C s 176 -1.306211 7 C s 41 -1.049101 2 C s 91 0.844749 4 C s 37 -0.761236 2 C s 172 -0.756680 7 C s 253 0.718572 10 C s 257 0.605533 10 C s 185 0.461441 7 C d -2 52 0.407002 2 C d 0 Vector 336 Occ=0.000000D+00 E= 9.557256D+00 MO Center= 3.5D-01, 4.9D-02, -2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 2.206786 7 C s 253 -2.046703 10 C s 257 -1.833168 10 C s 41 -0.986317 2 C s 338 0.706773 13 F s 172 0.632261 7 C s 334 0.538242 13 F s 284 0.531855 11 F s 106 0.460763 4 C d 0 238 0.440551 9 F d 2 Vector 337 Occ=0.000000D+00 E= 9.565101D+00 MO Center= 1.9D-01, 3.6D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 1.508580 10 C s 95 1.087231 4 C s 41 -0.684207 2 C s 91 0.673155 4 C s 311 -0.621165 12 F s 307 -0.614457 12 F s 172 0.588456 7 C s 176 0.575068 7 C s 199 -0.467056 8 F s 203 -0.454545 8 F s Vector 338 Occ=0.000000D+00 E= 9.582013D+00 MO Center= -6.8D-02, -5.5D-02, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 1.654445 10 C s 257 1.463287 10 C s 95 -0.950054 4 C s 41 -0.625923 2 C s 91 -0.618263 4 C s 284 -0.620661 11 F s 307 -0.598059 12 F s 338 -0.546487 13 F s 172 0.481173 7 C s 311 -0.478253 12 F s Vector 339 Occ=0.000000D+00 E= 9.629593D+00 MO Center= 4.0D-01, -9.1D-02, -3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.603193 7 C s 95 1.546211 4 C s 176 1.542137 7 C s 257 -1.408254 10 C s 37 0.815078 2 C s 203 -0.717284 8 F s 149 -0.708061 6 F s 230 -0.705069 9 F s 179 -0.499103 7 C pz 41 -0.459843 2 C s Vector 340 Occ=0.000000D+00 E= 9.640490D+00 MO Center= -4.1D-01, -1.6D-01, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.692358 2 C s 91 1.548693 4 C s 95 1.455763 4 C s 257 -1.414506 10 C s 149 -1.032117 6 F s 176 1.037126 7 C s 68 -0.745749 3 F s 93 0.718276 4 C py 64 -0.682028 3 F s 14 -0.654801 1 F s Vector 341 Occ=0.000000D+00 E= 9.649940D+00 MO Center= 4.3D-01, -6.2D-01, -1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.750757 2 C s 338 -0.686712 13 F s 280 0.642419 11 F s 95 -0.633751 4 C s 336 -0.628521 13 F py 346 -0.616031 13 F d 2 176 -0.612780 7 C s 334 -0.609828 13 F s 255 -0.599716 10 C py 283 0.572928 11 F pz Vector 342 Occ=0.000000D+00 E= 9.663747D+00 MO Center= -2.4D-01, 2.7D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.190149 2 C s 176 -2.113674 7 C s 95 -1.876162 4 C s 257 1.505099 10 C s 37 1.410427 2 C s 91 -1.270263 4 C s 172 -1.015583 7 C s 203 0.979916 8 F s 122 0.925708 5 F s 40 0.845342 2 C pz Vector 343 Occ=0.000000D+00 E= 9.687772D+00 MO Center= 3.4D-01, 4.3D-01, -5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 2.653283 7 C s 95 -1.981243 4 C s 230 -1.376141 9 F s 122 1.268656 5 F s 173 1.086497 7 C px 226 -0.966588 9 F s 257 -0.889451 10 C s 92 0.840705 4 C px 37 -0.826353 2 C s 118 0.823838 5 F s Vector 344 Occ=0.000000D+00 E= 9.721793D+00 MO Center= -8.7D-01, -2.1D-01, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.204853 2 C px 14 -1.049757 1 F s 64 1.054828 3 F s 95 1.054891 4 C s 10 -1.010488 1 F s 68 0.894643 3 F s 34 0.876817 2 C px 149 -0.816661 6 F s 145 -0.771037 6 F s 172 -0.758154 7 C s Vector 345 Occ=0.000000D+00 E= 9.723014D+00 MO Center= 3.9D-01, 9.5D-01, 4.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.645413 4 C s 176 -1.199753 7 C s 199 1.200132 8 F s 203 1.128230 8 F s 145 -1.066148 6 F s 174 -1.004643 7 C py 149 -0.914561 6 F s 201 -0.913563 8 F py 175 0.887877 7 C pz 226 -0.847259 9 F s Vector 346 Occ=0.000000D+00 E= 9.748441D+00 MO Center= -5.0D-01, 4.8D-01, 5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.028590 5 F s 122 0.976097 5 F s 94 0.914652 4 C pz 145 -0.822444 6 F s 257 0.776562 10 C s 90 0.681643 4 C pz 174 0.668936 7 C py 119 0.619757 5 F px 253 0.621868 10 C s 92 0.606431 4 C px Vector 347 Occ=0.000000D+00 E= 9.787902D+00 MO Center= 8.8D-01, -6.1D-01, -1.7D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -2.504729 7 C s 95 2.295315 4 C s 254 1.571010 10 C px 307 -1.475521 12 F s 250 1.105042 10 C px 308 1.030739 12 F px 311 -1.025219 12 F s 280 0.979907 11 F s 284 0.898291 11 F s 269 0.802365 10 C d 1 Vector 348 Occ=0.000000D+00 E= 9.805618D+00 MO Center= 4.8D-01, -7.4D-01, -1.4D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.928907 4 C s 334 1.268138 13 F s 255 1.146856 10 C py 338 1.138704 13 F s 41 -1.085427 2 C s 280 -1.056119 11 F s 256 -1.048771 10 C pz 284 -1.035802 11 F s 281 -0.825345 11 F px 336 0.820554 13 F py Vector 349 Occ=0.000000D+00 E= 2.378033D+01 MO Center= 2.8D-02, 2.6D-01, 7.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 -1.398931 7 C s 83 1.371394 4 C s 163 1.269365 7 C s 82 -1.244881 4 C s 172 -1.113290 7 C s 91 1.017228 4 C s 176 0.865694 7 C s 245 0.808554 10 C s 29 -0.739657 2 C s 244 -0.731975 10 C s Vector 350 Occ=0.000000D+00 E= 2.384536D+01 MO Center= 8.4D-03, 3.3D-01, 4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.563662 4 C s 82 -1.415606 4 C s 164 1.284499 7 C s 163 -1.162413 7 C s 176 -1.016595 7 C s 245 -0.870618 10 C s 244 0.786168 10 C s 257 0.619767 10 C s 253 -0.612535 10 C s 87 -0.592989 4 C s Vector 351 Occ=0.000000D+00 E= 2.388005D+01 MO Center= -5.5D-02, -3.3D-01, -1.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.387108 10 C s 29 1.362434 2 C s 244 1.250668 10 C s 28 -1.233186 2 C s 164 -1.035162 7 C s 163 0.935506 7 C s 249 0.523794 10 C s 33 -0.514632 2 C s 83 0.494513 4 C s 82 -0.447050 4 C s Vector 352 Occ=0.000000D+00 E= 2.389039D+01 MO Center= -3.4D-01, -4.1D-01, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.563542 2 C s 28 -1.414528 2 C s 245 1.333045 10 C s 244 -1.201383 10 C s 83 0.700164 4 C s 82 -0.632593 4 C s 164 0.623476 7 C s 33 -0.601083 2 C s 163 -0.563115 7 C s 249 -0.520043 10 C s Vector 353 Occ=0.000000D+00 E= 6.677608D+01 MO Center= 3.3D-01, 5.3D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 -1.672687 7 C s 95 1.521931 4 C s 299 1.173454 12 F s 191 -1.164932 8 F s 298 -1.136124 12 F s 190 1.127991 8 F s 137 1.038615 6 F s 136 -1.005760 6 F s 56 -0.930529 3 F s 55 0.901325 3 F s Vector 354 Occ=0.000000D+00 E= 6.679143D+01 MO Center= 1.6D-01, -6.7D-01, -8.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 -1.659395 13 F s 325 1.606135 13 F s 110 -1.097984 5 F s 299 1.081501 12 F s 109 1.062928 5 F s 298 -1.046765 12 F s 176 -0.567525 7 C s 137 0.498992 6 F s 136 -0.483059 6 F s 41 0.454912 2 C s Vector 355 Occ=0.000000D+00 E= 6.679903D+01 MO Center= -5.1D-01, -6.5D-01, -6.2D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.444351 3 F s 55 1.398378 3 F s 272 1.060515 11 F s 271 -1.026300 11 F s 299 -0.970608 12 F s 326 -0.964413 13 F s 298 0.939300 12 F s 325 0.933318 13 F s 2 0.776162 1 F s 1 -0.751445 1 F s Vector 356 Occ=0.000000D+00 E= 6.680530D+01 MO Center= -3.4D-01, -4.7D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 -1.671145 11 F s 271 1.617051 11 F s 2 1.403117 1 F s 1 -1.358270 1 F s 56 -0.701700 3 F s 55 0.679273 3 F s 191 0.456006 8 F s 280 -0.453531 11 F s 190 -0.441296 8 F s 299 0.416756 12 F s Vector 357 Occ=0.000000D+00 E= 6.682465D+01 MO Center= 3.0D-01, -3.0D-01, 5.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.337176 1 F s 1 1.293965 1 F s 218 1.265286 9 F s 217 -1.223974 9 F s 272 -0.943212 11 F s 271 0.912342 11 F s 137 0.812345 6 F s 136 -0.785885 6 F s 41 -0.647975 2 C s 95 0.630308 4 C s Vector 358 Occ=0.000000D+00 E= 6.683265D+01 MO Center= 9.2D-01, 5.9D-01, 2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -1.409605 9 F s 217 1.363350 9 F s 137 1.224486 6 F s 136 -1.184428 6 F s 191 1.048041 8 F s 190 -1.013671 8 F s 299 -0.886074 12 F s 298 0.856925 12 F s 2 -0.482331 1 F s 1 0.466657 1 F s Vector 359 Occ=0.000000D+00 E= 6.685156D+01 MO Center= 5.9D-02, 5.1D-01, 3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -1.377740 8 F s 190 1.332059 8 F s 56 1.034872 3 F s 55 -1.000900 3 F s 299 -0.940732 12 F s 137 0.925053 6 F s 298 0.909449 12 F s 136 -0.894451 6 F s 2 0.885353 1 F s 1 -0.856284 1 F s Vector 360 Occ=0.000000D+00 E= 6.687354D+01 MO Center= -6.3D-01, 3.7D-02, -3.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 -1.695876 5 F s 109 1.639094 5 F s 326 1.288889 13 F s 325 -1.245515 13 F s 218 0.700219 9 F s 217 -0.676699 9 F s 56 -0.607641 3 F s 55 0.587447 3 F s 253 -0.578077 10 C s 272 0.545807 11 F s Vector 361 Occ=0.000000D+00 E= 6.690360D+01 MO Center= 1.2D-01, 6.7D-01, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 -1.158443 6 F s 136 1.118978 6 F s 218 -1.078860 9 F s 217 1.042007 9 F s 191 -1.027759 8 F s 190 0.992666 8 F s 110 -0.914217 5 F s 109 0.883080 5 F s 272 -0.666648 11 F s 271 0.643822 11 F s center of mass -------------- x = 0.01658236 y = 0.01374516 z = -0.00533208 moments of inertia (a.u.) ------------------ 2499.427996210842 57.839601980947 703.260053602965 57.839601980947 2815.746431143662 -94.457459161566 703.260053602965 -94.457459161566 2006.159635396755 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -53.000000 -53.000000 106.000000 1 1 0 0 -0.251708 -0.125854 -0.125854 0.000000 1 0 1 0 -0.626436 -0.313218 -0.313218 0.000000 1 0 0 1 -0.567184 -0.283592 -0.283592 0.000000 2 2 0 0 -52.561100 -305.082783 -305.082783 557.604466 2 1 1 0 2.012614 12.544469 12.544469 -23.076324 2 1 0 1 1.138294 169.480431 169.480431 -337.822567 2 0 2 0 -51.718693 -228.460702 -228.460702 405.202710 2 0 1 1 0.380394 -21.722984 -21.722984 43.826362 2 0 0 2 -55.179790 -421.913827 -421.913827 788.647864 Task times cpu: 370.1s wall: 371.7s 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-183992.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 53 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.23515824486981887 Task times cpu: 3.2s wall: 3.3s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-183992.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 54 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.31666582226601730 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 1440000 37491064 maximum total K-bytes 1440 37492 maximum total M-bytes 2 38 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 375.5s wall: 377.2s # MYMACHINENAME: Eric Bylaska - arrow16.emsl.pnl.gov :MYMACHINENAME