argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-184553/nwchemarrows-2024-5-28-4-28-184553.nw NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-184553 scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-184553 ######################### START NWCHEM INPUT DECK - NWJOB 184553 ######################## # # NWChemJobId: 6653a3bf6cc89986f14fff2c # # NWChem Input Generation (tnt_submit5) - The current time is Sun May 26 14:03:48 2024 # - adding tag homolumoresubmitjob:79785:homolumoresubmitjob osmiles:OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 184553 # - mformula = C5F8H2O2 # - name = /srv/arrows/Projects/Work/homolumo-79785.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F # - csmiles = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F # - InChI = InChI=1S/C5H2F8O2/c6-1(3(7,8)2(14)15)4(9,10)5(11,12)13/h1H,(H,14,15)/t1-/m1/s1 # - InChIKey = AULQLJGBLJHXNB-PVQJCKRUSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe # - 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 # # # # F F # O # # # | | \ \ # F | | F \ \ # \_ | | _/ \ \ # \_ | | _/ | \ # \_ | | _/ \ \ # \_| |_/ \ \ # |_____________/ \/__________ O # / \ / # / \ / # / \ / \ # / | | \ # / \ / \ # / \ / \ # \ / # F _______________ H # _/\ |\_ # __/ __ | \__ # __/ ___ | \__ # F ___ | F # ___ | # ___ | # # # H F # # # # # title "swnc: cb theory=dft xc=pbe formula=C5F8H2O2 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:79785:homolumoresubmitjob osmiles:OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F:osmiles echo start dft-pbe-184553 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O -2.454682 -0.819553 -1.161081 C -2.254362 -0.773134 0.026502 O -2.681732 -1.702289 0.897590 C -1.501965 0.437391 0.650979 F -2.342926 1.513048 0.595406 F -1.237661 0.202435 1.989346 C -0.215308 0.809160 -0.113689 F 0.202192 2.061228 0.289933 C 0.942667 -0.189482 0.104323 F 1.477720 -0.051238 1.343900 F 0.451491 -1.465041 -0.019591 C 2.099087 -0.044962 -0.932484 F 1.608586 -0.188344 -2.184262 F 2.679772 1.164023 -0.832511 F 3.026242 -0.994001 -0.719721 H -2.380139 -1.461664 1.796910 H -0.478064 0.834390 -1.181924 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) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc xpbe96 cpbe96 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.096000 1.576000 2.096000 1.280000 1.280000 2.096000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 1.280000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe-184553.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 60 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe-184553.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 61 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 184553 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.2 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = bsc120c-pg0-1 program = /opt/nwchem/bin/nwchem date = Tue May 28 04:58:17 2024 compiled = Sun_May_26_03:22:07_2024 source = /nwchem nwchem branch = 7.2.2 nwchem revision = v7.2.0-beta1-568-ga84621910a ga revision = 5.8.0 use scalapack = T input = /anfhome/eric.bylaska/Work/SNWC/arrows-184553/nwchemarrows-2024-5-28-4-28-184553.nw prefix = dft-pbe-184553. data base = /anfhome/eric.bylaska/Work/SNWC/arrows-184553/dft-pbe-184553.db status = startup nproc = 119 time left = -1s Memory information ------------------ heap = 96847644 doubles = 738.9 Mbytes stack = 96847645 doubles = 738.9 Mbytes global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) total = 249036800 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-184553 0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-184553 NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe formula=C5F8H2O2 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 O 8.0000 -2.48184819 -0.82630982 -1.17010887 2 C 6.0000 -2.28152819 -0.77989082 0.01747413 3 O 8.0000 -2.70889819 -1.70904582 0.88856213 4 C 6.0000 -1.52913119 0.43063418 0.64195113 5 F 9.0000 -2.37009219 1.50629118 0.58637813 6 F 9.0000 -1.26482719 0.19567818 1.98031813 7 C 6.0000 -0.24247419 0.80240318 -0.12271687 8 F 9.0000 0.17502581 2.05447118 0.28090513 9 C 6.0000 0.91550081 -0.19623882 0.09529513 10 F 9.0000 1.45055381 -0.05799482 1.33487213 11 F 9.0000 0.42432481 -1.47179782 -0.02861887 12 C 6.0000 2.07192081 -0.05171882 -0.94151187 13 F 9.0000 1.58141981 -0.19510082 -2.19328987 14 F 9.0000 2.65260581 1.15726618 -0.84153887 15 F 9.0000 2.99907581 -1.00075782 -0.72874887 16 H 1.0000 -2.40730519 -1.46842082 1.78788213 17 H 1.0000 -0.50523019 0.82763318 -1.19095187 Atomic Mass ----------- O 15.994910 C 12.000000 F 18.998400 H 1.007825 Effective nuclear repulsion energy (a.u.) 1244.2481323475 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 17 geometry O -2.48184819 -0.82630982 -1.17010887 C -2.28152819 -0.77989082 0.01747413 O -2.70889819 -1.70904582 0.88856213 C -1.52913119 0.43063418 0.64195113 F -2.37009219 1.50629118 0.58637813 F -1.26482719 0.19567818 1.98031813 C -0.24247419 0.80240318 -0.12271687 F 0.17502581 2.05447118 0.28090513 C 0.91550081 -0.19623882 0.09529513 F 1.45055381 -0.05799482 1.33487213 F 0.42432481 -1.47179782 -0.02861887 C 2.07192081 -0.05171882 -0.94151187 F 1.58141981 -0.19510082 -2.19328987 F 2.65260581 1.15726618 -0.84153887 F 2.99907581 -1.00075782 -0.72874887 H -2.40730519 -1.46842082 1.78788213 H -0.50523019 0.82763318 -1.19095187 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.27760 | 1.20525 3 O | 2 C | 2.53869 | 1.34342 4 C | 2 C | 2.94060 | 1.55610 5 F | 4 C | 2.58232 | 1.36651 6 F | 4 C | 2.61595 | 1.38430 7 C | 4 C | 2.91436 | 1.54221 8 F | 7 C | 2.60816 | 1.38018 9 C | 7 C | 2.91883 | 1.54458 10 F | 9 C | 2.56470 | 1.35718 11 F | 9 C | 2.59358 | 1.37246 12 C | 9 C | 2.94771 | 1.55986 13 F | 12 C | 2.55504 | 1.35207 14 F | 12 C | 2.54155 | 1.34493 15 F | 12 C | 2.53925 | 1.34371 16 H | 3 O | 1.84926 | 0.97859 17 H | 7 C | 2.07939 | 1.10037 ------------------------------------------------------------------------------ number of included internuclear distances: 16 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 C | 3 O | 124.01 1 O | 2 C | 4 C | 120.38 3 O | 2 C | 4 C | 115.57 2 C | 3 O | 16 H | 109.13 2 C | 4 C | 5 F | 107.37 2 C | 4 C | 6 F | 110.38 2 C | 4 C | 7 C | 113.08 5 F | 4 C | 6 F | 106.88 5 F | 4 C | 7 C | 107.67 6 F | 4 C | 7 C | 111.16 4 C | 7 C | 8 F | 109.03 4 C | 7 C | 9 C | 113.56 4 C | 7 C | 17 H | 106.72 8 F | 7 C | 9 C | 108.57 8 F | 7 C | 17 H | 109.59 9 C | 7 C | 17 H | 109.32 7 C | 9 C | 10 F | 111.02 7 C | 9 C | 11 F | 108.65 7 C | 9 C | 12 C | 113.71 10 F | 9 C | 11 F | 108.56 10 F | 9 C | 12 C | 107.78 11 F | 9 C | 12 C | 106.94 9 C | 12 C | 13 F | 109.67 9 C | 12 C | 14 F | 110.73 9 C | 12 C | 15 F | 109.93 13 F | 12 C | 14 F | 108.71 13 F | 12 C | 15 F | 108.78 14 F | 12 C | 15 F | 108.98 ------------------------------------------------------------------------------ number of included internuclear angles: 28 ============================================================================== library name resolved from: environment library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 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 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d pbe96 is a nonlocal functional; adding pw91lda local functional. unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe formula=C5F8H2O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d in cosmo_initialize ... solvent parameters solvname_short: unkn solvname_long: unknown dielec: 78.4000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -4.69001303 -1.56149914 -2.21118513 1.576 2 -4.31146312 -1.47377994 0.03302132 2.096 3 -5.11907531 -3.22962830 1.67913896 1.576 4 -2.88963895 0.81378061 1.21311174 2.096 5 -4.47882481 2.84647760 1.10809400 1.280 6 -2.39017682 0.36977815 3.74225864 1.280 7 -0.45820978 1.51632215 -0.23190125 2.096 8 0.33075082 3.88238759 0.53083373 1.280 9 1.73004567 -0.37083759 0.18008169 2.096 10 2.74114923 -0.10959431 2.52254256 1.280 11 0.80185762 -2.78129458 -0.05408182 1.280 12 3.91536260 -0.09773439 -1.77919944 2.096 13 2.98845011 -0.36868708 -4.14471686 1.280 14 5.01269813 2.18691598 -1.59027787 1.280 15 5.66743150 -1.89115805 -1.37713567 1.280 16 -4.54914718 -2.77491298 3.37860733 1.172 17 -0.95474662 1.56399994 -2.25057269 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 63, 0 ) 0 2 ( 43, 0 ) 0 3 ( 56, 0 ) 0 4 ( 34, 0 ) 0 5 ( 56, 0 ) 0 6 ( 52, 0 ) 0 7 ( 37, 0 ) 0 8 ( 60, 0 ) 0 9 ( 33, 0 ) 0 10 ( 57, 0 ) 0 11 ( 47, 0 ) 0 12 ( 60, 0 ) 0 13 ( 55, 0 ) 0 14 ( 56, 0 ) 0 15 ( 58, 0 ) 0 16 ( 52, 0 ) 0 17 ( 28, 0 ) 0 number of -cosmo- surface points = 847 molecular surface = 158.665 angstrom**2 molecular volume = 87.958 angstrom**3 G(cav/disp) = 1.653 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 8.000 1.576 2 6.000 2.096 3 8.000 1.576 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 6.000 2.096 10 9.000 1.280 11 9.000 1.280 12 6.000 2.096 13 9.000 1.280 14 9.000 1.280 15 9.000 1.280 16 1.000 1.172 17 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 : 17 No. of electrons : 120 Alpha electrons : 60 Beta electrons : 60 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: 455 number of shells: 177 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 15.0 434 C 0.70 49 16.0 434 F 0.50 49 17.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 825 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 7.99303E-06 Largest S eigenvalue : 7.99303E-06 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 7.99D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -1134.16378379 Non-variational initial energy ------------------------------ Total energy = -1139.281648 1-e energy = -4055.932053 2-e energy = 1672.402273 HOMO = -0.312453 LUMO = -0.001257 WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-184553/dft-pbe-184553.movecs Time after variat. SCF: 4.2 Time prior to 1st pass: 4.2 Grid integrated density: 119.999328485961 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.83 96834028 Stack Space remaining (MW): 96.84 96844844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -1139.3910650672 -2.38D+03 5.51D+01 9.12D+00 5.9 d= 0,ls=0.0,diis 2 -1133.3788025287 6.01D+00 5.51D+01 5.18D+01 7.9 d= 0,ls=0.0,diis 3 -1139.8765565590 -6.50D+00 3.17D-02 3.45D+00 9.3 d= 0,ls=0.0,diis 4 -1139.9405600948 -6.40D-02 3.84D-03 2.88D+00 10.8 d= 0,ls=0.0,diis 5 -1140.1849961445 -2.44D-01 8.98D-04 2.72D-01 12.4 Resetting Diis d= 0,ls=0.0,diis 6 -1140.2100771011 -2.51D-02 1.75D-04 1.24D-02 13.9 d= 0,ls=0.0,diis 7 -1140.2109191571 -8.42D-04 2.14D-04 4.75D-03 15.5 d= 0,ls=0.0,diis 8 -1140.2097362956 1.18D-03 1.47D-04 1.99D-02 17.0 d= 0,ls=0.0,diis 9 -1140.2112576562 -1.52D-03 2.63D-05 4.17D-04 18.5 d= 0,ls=0.0,diis 10 -1140.2112919299 -3.43D-05 7.29D-06 3.78D-05 20.1 d= 0,ls=0.0,diis 11 -1140.2112954827 -3.55D-06 1.42D-06 7.86D-07 21.6 d= 0,ls=0.0,diis 12 -1140.2112955451 -6.23D-08 3.86D-07 7.40D-08 23.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.83 96830604 Stack Space remaining (MW): 96.84 96844844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -1140.2234827610 -1.22D-02 1.26D-03 9.48D-03 24.8 d= 0,ls=0.0,diis 2 -1140.2242804610 -7.98D-04 1.99D-04 1.79D-02 26.5 d= 0,ls=0.0,diis 3 -1140.2256544934 -1.37D-03 8.17D-05 4.91D-03 28.3 d= 0,ls=0.0,diis 4 -1140.2260261850 -3.72D-04 3.29D-05 4.25D-04 30.0 d= 0,ls=0.0,diis 5 -1140.2260500418 -2.39D-05 1.34D-05 1.50D-04 31.7 d= 0,ls=0.0,diis 6 -1140.2260624293 -1.24D-05 3.08D-06 4.84D-06 33.4 d= 0,ls=0.0,diis 7 -1140.2260628080 -3.79D-07 1.21D-06 9.37D-07 35.0 Total DFT energy = -1140.226062807977 One electron energy = -4055.183043400248 Coulomb energy = 1798.817929323356 Exchange-Corr. energy = -127.531004299153 Nuclear repulsion energy = 1244.248132347507 COSMO energy = -0.578076779440 Numeric. integr. density = 119.999975517055 Total iterative time = 30.9s COSMO solvation results ----------------------- gas phase energy = -1140.211295545065 sol phase energy = -1140.226062807977 (electrostatic) solvation energy = 0.014767262912 ( 9.27 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.432769D+01 MO Center= 2.7D+00, 1.2D+00, -8.4D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.549229 14 F s 379 0.465633 14 F s 387 0.030182 14 F s Vector 2 Occ=2.000000D+00 E=-2.432755D+01 MO Center= 3.0D+00, -1.0D+00, -7.3D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.549224 15 F s 408 0.465671 15 F s 416 0.029273 15 F s Vector 3 Occ=2.000000D+00 E=-2.432635D+01 MO Center= 1.6D+00, -2.0D-01, -2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.549285 13 F s 350 0.465658 13 F s 358 0.030741 13 F s Vector 4 Occ=2.000000D+00 E=-2.432430D+01 MO Center= 4.2D-01, -1.5D+00, -2.9D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.549307 11 F s 292 0.465566 11 F s 300 0.033169 11 F s Vector 5 Occ=2.000000D+00 E=-2.432172D+01 MO Center= 1.5D+00, -5.8D-02, 1.3D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.549306 10 F s 263 0.465568 10 F s 271 0.033280 10 F s Vector 6 Occ=2.000000D+00 E=-2.431758D+01 MO Center= -2.4D+00, 1.5D+00, 5.9D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.549294 5 F s 118 0.465620 5 F s 101 0.042402 4 C s 126 0.031748 5 F s 246 -0.028284 9 C s Vector 7 Occ=2.000000D+00 E=-2.431692D+01 MO Center= -1.3D+00, 2.0D-01, 2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.549306 6 F s 147 0.465558 6 F s 155 0.033416 6 F s 101 0.032790 4 C s Vector 8 Occ=2.000000D+00 E=-2.430466D+01 MO Center= 1.7D-01, 2.1D+00, 2.8D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.549304 8 F s 205 0.465610 8 F s 213 0.032011 8 F s Vector 9 Occ=2.000000D+00 E=-1.883941D+01 MO Center= -2.7D+00, -1.7D+00, 8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.553274 3 O s 60 0.461867 3 O s 68 0.044042 3 O s 43 0.035885 2 C s 72 -0.025158 3 O s Vector 10 Occ=2.000000D+00 E=-1.879177D+01 MO Center= -2.5D+00, -8.3D-01, -1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.553250 1 O s 2 0.461864 1 O s 10 0.049438 1 O s 43 0.035093 2 C s Vector 11 Occ=2.000000D+00 E=-1.016933D+01 MO Center= 2.1D+00, -5.2D-02, -9.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.566118 12 C s 321 0.451108 12 C s 329 0.109821 12 C s 343 -0.028616 12 C dxx 348 -0.028291 12 C dzz 346 -0.028039 12 C dyy Vector 12 Occ=2.000000D+00 E=-1.011482D+01 MO Center= 9.2D-01, -2.0D-01, 9.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.566051 9 C s 234 0.450923 9 C s 242 0.113223 9 C s 256 -0.030688 9 C dxx 259 -0.028954 9 C dyy 261 -0.028944 9 C dzz Vector 13 Occ=2.000000D+00 E=-1.010739D+01 MO Center= -1.5D+00, 4.3D-01, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566055 4 C s 89 0.450935 4 C s 97 0.110252 4 C s 116 -0.029547 4 C dzz 114 -0.028724 4 C dyy 111 -0.028322 4 C dxx Vector 14 Occ=2.000000D+00 E=-1.006296D+01 MO Center= -2.3D+00, -7.8D-01, 1.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565845 2 C s 31 0.450876 2 C s 39 0.091091 2 C s 35 0.029330 2 C s 53 -0.026574 2 C dxx 56 -0.026292 2 C dyy Vector 15 Occ=2.000000D+00 E=-1.003329D+01 MO Center= -2.4D-01, 8.0D-01, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.565935 7 C s 176 0.450783 7 C s 184 0.091100 7 C s 198 -0.027866 7 C dxx 180 0.026904 7 C s 201 -0.026428 7 C dyy Vector 16 Occ=2.000000D+00 E=-1.248726D+00 MO Center= 2.3D+00, -6.1D-02, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.287588 15 F s 383 0.283429 14 F s 354 0.270648 13 F s 325 0.223752 12 C s 387 0.216419 14 F s 416 0.214325 15 F s 358 0.207988 13 F s 329 -0.109369 12 C s 408 -0.096593 15 F s 379 -0.095389 14 F s Vector 17 Occ=2.000000D+00 E=-1.209150D+00 MO Center= 5.1D-01, -2.7D-01, 5.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.324791 10 F s 296 0.310415 11 F s 271 0.245951 10 F s 300 0.238788 11 F s 238 0.174299 9 C s 151 0.157201 6 F s 122 0.153894 5 F s 242 -0.129704 9 C s 126 0.117594 5 F s 155 0.118133 6 F s Vector 18 Occ=2.000000D+00 E=-1.201237D+00 MO Center= -1.2D+00, 5.5D-01, 9.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.351001 5 F s 151 0.306881 6 F s 126 0.260064 5 F s 155 0.243165 6 F s 93 0.181400 4 C s 296 -0.167419 11 F s 267 -0.166015 10 F s 97 -0.143513 4 C s 300 -0.126270 11 F s 271 -0.118324 10 F s Vector 19 Occ=2.000000D+00 E=-1.165131D+00 MO Center= 2.0D+00, 3.8D-01, -6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 0.410050 14 F s 387 0.279810 14 F s 412 -0.224604 15 F s 354 -0.198277 13 F s 296 -0.161732 11 F s 267 0.153855 10 F s 416 -0.153411 15 F s 209 0.152066 8 F s 358 -0.136721 13 F s 379 -0.134936 14 F s Vector 20 Occ=2.000000D+00 E=-1.162309D+00 MO Center= 2.2D+00, -5.4D-01, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -0.411214 15 F s 354 0.392387 13 F s 416 -0.281785 15 F s 358 0.273527 13 F s 408 0.135072 15 F s 350 -0.129372 13 F s 296 0.101535 11 F s 407 0.088651 15 F s 349 -0.084894 13 F s 300 0.072632 11 F s Vector 21 Occ=2.000000D+00 E=-1.156344D+00 MO Center= 5.1D-01, 1.3D+00, 5.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.464564 8 F s 213 0.336963 8 F s 383 -0.199224 14 F s 296 -0.165105 11 F s 205 -0.154223 8 F s 387 -0.139884 14 F s 354 0.120828 13 F s 300 -0.114437 11 F s 151 -0.111486 6 F s 204 -0.101326 8 F s Vector 22 Occ=2.000000D+00 E=-1.150077D+00 MO Center= 8.5D-01, -1.3D-01, 3.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.360312 10 F s 296 -0.335969 11 F s 271 0.256588 10 F s 300 -0.249013 11 F s 209 -0.220485 8 F s 213 -0.170870 8 F s 354 0.151466 13 F s 263 -0.118731 10 F s 383 -0.118676 14 F s 292 0.111273 11 F s Vector 23 Occ=2.000000D+00 E=-1.144181D+00 MO Center= -1.7D+00, 7.9D-01, 1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.405707 6 F s 122 0.400036 5 F s 155 -0.301385 6 F s 126 0.284122 5 F s 147 0.134670 6 F s 118 -0.131890 5 F s 209 -0.100928 8 F s 146 0.088331 6 F s 117 -0.086529 5 F s 213 -0.071081 8 F s Vector 24 Occ=2.000000D+00 E=-1.056437D+00 MO Center= -2.5D+00, -1.2D+00, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.390013 3 O s 6 0.277819 1 O s 35 0.244974 2 C s 68 0.232799 3 O s 10 0.144634 1 O s 60 -0.130234 3 O s 31 -0.100342 2 C s 2 -0.094004 1 O s 43 0.085158 2 C s 59 -0.085474 3 O s Vector 25 Occ=2.000000D+00 E=-9.865377D-01 MO Center= -2.5D+00, -1.1D+00, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.394253 1 O s 64 -0.345720 3 O s 10 0.272497 1 O s 68 -0.209549 3 O s 38 -0.136187 2 C pz 2 -0.134633 1 O s 60 0.114706 3 O s 34 -0.113993 2 C pz 9 0.090582 1 O pz 1 -0.088420 1 O s Vector 26 Occ=2.000000D+00 E=-7.828755D-01 MO Center= -6.0D-03, 3.3D-01, 4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.325112 7 C s 238 0.282767 9 C s 93 0.217274 4 C s 209 -0.144724 8 F s 296 -0.128480 11 F s 213 -0.123350 8 F s 325 0.119861 12 C s 267 -0.112346 10 F s 176 -0.108342 7 C s 300 -0.104012 11 F s Vector 27 Occ=2.000000D+00 E=-7.322535D-01 MO Center= 3.5D-01, 6.5D-02, -8.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.295002 4 C s 325 -0.287032 12 C s 101 -0.258865 4 C s 238 -0.243551 9 C s 246 0.148410 9 C s 188 -0.147378 7 C s 333 0.123731 12 C s 122 -0.112098 5 F s 43 0.106542 2 C s 383 0.104713 14 F s Vector 28 Occ=2.000000D+00 E=-6.700676D-01 MO Center= 8.3D-02, 1.3D-01, -7.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.282677 12 C s 93 0.244245 4 C s 101 -0.233201 4 C s 180 -0.194841 7 C s 246 0.190856 9 C s 333 -0.167223 12 C s 35 0.150561 2 C s 412 -0.122296 15 F s 416 -0.108727 15 F s 122 -0.102316 5 F s Vector 29 Occ=2.000000D+00 E=-6.310110D-01 MO Center= 6.7D-01, 3.8D-03, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.236957 9 C s 325 -0.191930 12 C s 180 -0.183917 7 C s 35 0.150984 2 C s 101 0.136434 4 C s 385 0.114305 14 F py 246 -0.111234 9 C s 270 -0.111609 10 F pz 271 -0.102720 10 F s 267 -0.101651 10 F s Vector 30 Occ=2.000000D+00 E=-5.981519D-01 MO Center= -1.7D+00, -7.0D-01, 5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.239563 2 C s 67 -0.230845 3 O pz 43 -0.176198 2 C s 101 0.175827 4 C s 63 -0.157796 3 O pz 71 -0.146158 3 O pz 10 -0.140805 1 O s 6 -0.133401 1 O s 93 -0.132613 4 C s 437 -0.110741 16 H s Vector 31 Occ=2.000000D+00 E=-5.851032D-01 MO Center= 7.3D-01, -2.3D-01, 4.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 0.154294 12 C px 241 0.143875 9 C pz 414 0.118945 15 F py 268 -0.111804 10 F px 188 -0.110946 7 C s 270 -0.110248 10 F pz 322 0.101196 12 C px 67 -0.096278 3 O pz 237 0.095996 9 C pz 267 -0.093146 10 F s Vector 32 Occ=2.000000D+00 E=-5.792070D-01 MO Center= -1.6D-01, -1.7D-01, -7.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.270354 4 C s 246 -0.208232 9 C s 328 -0.146908 12 C pz 67 0.138788 3 O pz 357 0.124465 13 F pz 298 0.122496 11 F py 97 0.114458 4 C s 239 -0.114600 9 C px 95 -0.112657 4 C py 37 0.099087 2 C py Vector 33 Occ=2.000000D+00 E=-5.777739D-01 MO Center= 1.5D+00, 8.1D-02, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 -0.200174 14 F py 327 0.189713 12 C py 389 -0.146300 14 F py 381 -0.139505 14 F py 387 -0.134770 14 F s 383 -0.131899 14 F s 323 0.124649 12 C py 413 0.123267 15 F px 357 -0.111958 13 F pz 101 0.110335 4 C s Vector 34 Occ=2.000000D+00 E=-5.708917D-01 MO Center= 7.0D-01, -7.7D-02, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.162241 13 F pz 414 -0.152538 15 F py 154 -0.135223 6 F pz 413 0.124706 15 F px 326 -0.121504 12 C px 96 0.120814 4 C pz 328 -0.120297 12 C pz 361 0.120378 13 F pz 353 0.112987 13 F pz 416 0.110694 15 F s Vector 35 Occ=2.000000D+00 E=-5.504815D-01 MO Center= -3.0D-02, 1.3D-01, 3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.176374 6 F pz 101 0.145321 4 C s 298 0.142554 11 F py 158 0.138356 6 F pz 240 -0.132350 9 C py 150 0.122958 6 F pz 96 -0.120105 4 C pz 184 0.120267 7 C s 242 -0.111055 9 C s 246 -0.110475 9 C s Vector 36 Occ=2.000000D+00 E=-5.448742D-01 MO Center= 4.4D-01, 1.2D-01, 4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.195658 10 F pz 101 -0.148080 4 C s 298 0.147037 11 F py 274 0.145019 10 F pz 154 -0.134764 6 F pz 266 0.135427 10 F pz 241 -0.126786 9 C pz 246 0.123865 9 C s 271 0.111616 10 F s 302 0.108305 11 F py Vector 37 Occ=2.000000D+00 E=-5.312441D-01 MO Center= -4.6D-01, 5.0D-01, 3.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.201988 4 C s 124 0.192533 5 F py 97 0.172647 4 C s 94 0.168739 4 C px 246 -0.165239 9 C s 128 0.146733 5 F py 181 -0.140917 7 C px 120 0.133704 5 F py 239 0.122071 9 C px 90 0.110868 4 C px Vector 38 Occ=2.000000D+00 E=-5.178071D-01 MO Center= -1.7D-01, 8.1D-01, 4.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 211 0.194592 8 F py 182 -0.160534 7 C py 215 0.146997 8 F py 207 0.133905 8 F py 212 0.132576 8 F pz 297 -0.118725 11 F px 154 0.113206 6 F pz 242 0.113074 9 C s 240 0.109933 9 C py 213 0.108162 8 F s Vector 39 Occ=2.000000D+00 E=-4.874619D-01 MO Center= -1.4D-01, 9.2D-01, 2.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 211 -0.214149 8 F py 183 0.205213 7 C pz 215 -0.174573 8 F py 447 -0.162416 17 H s 207 -0.148540 8 F py 179 0.141951 7 C pz 184 -0.119044 7 C s 446 -0.118161 17 H s 212 0.114240 8 F pz 270 0.111811 10 F pz Vector 40 Occ=2.000000D+00 E=-4.515514D-01 MO Center= -2.2D+00, -7.4D-01, -6.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.285103 1 O pz 10 -0.257579 1 O s 6 -0.235077 1 O s 5 0.204908 1 O pz 13 0.196833 1 O pz 38 -0.195083 2 C pz 34 -0.137225 2 C pz 35 0.123252 2 C s 153 0.112451 6 F py 66 -0.107649 3 O py Vector 41 Occ=2.000000D+00 E=-4.475398D-01 MO Center= 1.2D+00, -2.9D-01, -8.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.235287 4 C s 246 -0.213363 9 C s 299 0.186177 11 F pz 413 -0.180279 15 F px 303 0.160529 11 F pz 384 -0.151783 14 F px 417 -0.142742 15 F px 388 -0.131454 14 F px 295 0.130181 11 F pz 409 -0.124282 15 F px Vector 42 Occ=2.000000D+00 E=-4.446616D-01 MO Center= -1.3D+00, -6.0D-01, -3.1D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.168257 3 O px 36 0.161156 2 C px 43 0.151287 2 C s 69 0.145212 3 O px 7 0.138117 1 O px 297 -0.133753 11 F px 301 -0.121222 11 F px 61 0.115336 3 O px 11 0.113090 1 O px 125 0.110769 5 F pz Vector 43 Occ=2.000000D+00 E=-4.404528D-01 MO Center= 1.9D+00, -2.4D-01, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.218483 14 F px 415 0.178209 15 F pz 388 0.176424 14 F px 414 0.162876 15 F py 357 0.155880 13 F pz 380 0.151674 14 F px 419 0.148699 15 F pz 418 0.136262 15 F py 413 0.129209 15 F px 355 -0.128334 13 F px Vector 44 Occ=2.000000D+00 E=-4.378431D-01 MO Center= 1.9D+00, 2.4D-01, -1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.259407 14 F pz 333 0.248610 12 C s 356 -0.243356 13 F py 188 -0.230854 7 C s 390 0.215699 14 F pz 360 -0.203796 13 F py 247 -0.192713 9 C px 382 0.180446 14 F pz 352 -0.169584 13 F py 357 0.115801 13 F pz Vector 45 Occ=2.000000D+00 E=-4.267222D-01 MO Center= -1.3D+00, 3.1D-01, 6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.190309 5 F pz 129 0.161097 5 F pz 66 0.152584 3 O py 121 0.132745 5 F pz 153 0.128836 6 F py 188 0.127454 7 C s 210 -0.125276 8 F px 70 0.122881 3 O py 152 -0.121669 6 F px 154 0.113308 6 F pz Vector 46 Occ=2.000000D+00 E=-4.194123D-01 MO Center= 8.8D-01, -3.0D-02, 3.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 0.242746 10 F px 272 0.206487 10 F px 355 0.201333 13 F px 359 0.172220 13 F px 264 0.169646 10 F px 299 0.169876 11 F pz 303 0.149446 11 F pz 351 0.140370 13 F px 386 0.138861 14 F pz 43 0.122834 2 C s Vector 47 Occ=2.000000D+00 E=-4.178181D-01 MO Center= -8.7D-02, -1.3D-02, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.206145 11 F px 101 0.205067 4 C s 301 0.184418 11 F px 293 0.144512 11 F px 43 -0.142934 2 C s 298 -0.132555 11 F py 188 0.130558 7 C s 210 0.131141 8 F px 214 0.113014 8 F px 269 -0.112772 10 F py Vector 48 Occ=2.000000D+00 E=-4.108780D-01 MO Center= -6.9D-01, -9.7D-02, 2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.211955 5 F px 297 0.182562 11 F px 127 0.180846 5 F px 301 0.156823 11 F px 119 0.147312 5 F px 210 0.135561 8 F px 293 0.127729 11 F px 66 0.126139 3 O py 124 0.122549 5 F py 68 -0.117121 3 O s Vector 49 Occ=2.000000D+00 E=-4.053946D-01 MO Center= 5.0D-01, 1.0D-02, 2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.221450 6 F py 246 -0.216494 9 C s 157 0.195297 6 F py 101 0.193752 4 C s 189 0.159971 7 C px 152 0.156392 6 F px 149 0.155231 6 F py 414 0.148195 15 F py 156 0.140167 6 F px 415 -0.140393 15 F pz Vector 50 Occ=2.000000D+00 E=-4.013963D-01 MO Center= 1.7D+00, -1.6D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 415 0.249631 15 F pz 419 0.214792 15 F pz 355 0.201653 13 F px 269 0.189600 10 F py 411 0.173568 15 F pz 359 0.171884 13 F px 273 0.162237 10 F py 351 0.140019 13 F px 268 -0.133633 10 F px 265 0.132112 10 F py Vector 51 Occ=2.000000D+00 E=-3.979860D-01 MO Center= -1.9D-01, -9.7D-02, 6.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.224133 6 F px 156 0.193238 6 F px 43 0.162150 2 C s 297 -0.160992 11 F px 148 0.156641 6 F px 269 -0.156486 10 F py 273 -0.135948 10 F py 301 -0.135707 11 F px 66 0.130843 3 O py 386 -0.120842 14 F pz Vector 52 Occ=2.000000D+00 E=-3.898381D-01 MO Center= 7.2D-01, -4.7D-02, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 0.212824 11 F pz 269 0.203807 10 F py 303 0.185469 11 F pz 273 0.181020 10 F py 188 0.158409 7 C s 355 -0.153044 13 F px 295 0.148203 11 F pz 265 0.142155 10 F py 43 -0.138714 2 C s 153 0.137676 6 F py Vector 53 Occ=2.000000D+00 E=-3.880721D-01 MO Center= -4.2D-01, 4.4D-01, 6.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.202363 4 C s 125 -0.202480 5 F pz 152 -0.199195 6 F px 129 -0.178909 5 F pz 156 -0.173922 6 F px 188 0.166838 7 C s 153 0.146356 6 F py 121 -0.141432 5 F pz 148 -0.139198 6 F px 299 -0.137731 11 F pz Vector 54 Occ=2.000000D+00 E=-3.826176D-01 MO Center= 1.7D+00, 1.1D-01, -7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 0.251407 13 F py 360 0.223455 13 F py 386 0.187693 14 F pz 352 0.175164 13 F py 390 0.163873 14 F pz 384 0.155773 14 F px 388 0.142816 14 F px 415 -0.143200 15 F pz 414 -0.141128 15 F py 382 0.130363 14 F pz Vector 55 Occ=2.000000D+00 E=-3.786592D-01 MO Center= -3.3D-01, 4.9D-01, 1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.204624 8 F px 125 0.182892 5 F pz 214 0.179474 8 F px 129 0.162959 5 F pz 206 0.143688 8 F px 121 0.127704 5 F pz 153 -0.122974 6 F py 299 -0.117707 11 F pz 65 -0.112038 3 O px 157 -0.107289 6 F py Vector 56 Occ=2.000000D+00 E=-3.700615D-01 MO Center= -9.1D-01, -1.1D-01, 9.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.193387 4 C s 43 -0.161436 2 C s 68 -0.140989 3 O s 66 0.137201 3 O py 124 -0.126657 5 F py 65 0.118128 3 O px 123 -0.117770 5 F px 188 0.113371 7 C s 128 -0.110798 5 F py 37 -0.108048 2 C py Vector 57 Occ=2.000000D+00 E=-3.457697D-01 MO Center= -4.9D-01, 9.9D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 212 0.285800 8 F pz 216 0.257019 8 F pz 208 0.200393 8 F pz 183 -0.169311 7 C pz 187 -0.137550 7 C pz 447 0.137243 17 H s 93 -0.119088 4 C s 179 -0.116777 7 C pz 152 0.115341 6 F px 184 -0.111483 7 C s Vector 58 Occ=2.000000D+00 E=-3.273950D-01 MO Center= 6.7D-02, -4.8D-02, 7.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.164113 2 C s 210 -0.157195 8 F px 239 -0.154624 9 C px 268 0.149901 10 F px 214 -0.148208 8 F px 272 0.141892 10 F px 181 0.139576 7 C px 297 0.138427 11 F px 301 0.133932 11 F px 325 -0.121751 12 C s Vector 59 Occ=2.000000D+00 E=-3.241124D-01 MO Center= -2.1D+00, -1.0D+00, -2.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 0.262633 9 C s 65 -0.260823 3 O px 7 0.250877 1 O px 101 -0.235628 4 C s 69 -0.233340 3 O px 11 0.212860 1 O px 333 -0.198062 12 C s 61 -0.177419 3 O px 3 0.170669 1 O px 188 0.153312 7 C s Vector 60 Occ=2.000000D+00 E=-2.822300D-01 MO Center= -2.2D+00, -5.7D-01, -4.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.311856 1 O py 12 0.281555 1 O py 4 0.216026 1 O py 7 0.184714 1 O px 11 0.170024 1 O px 57 -0.131028 2 C dyz 3 0.128142 1 O px 95 0.117832 4 C py 66 0.109417 3 O py 94 0.094757 4 C px Vector 61 Occ=0.000000D+00 E=-9.960879D-02 MO Center= -2.1D+00, -5.0D-01, -3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.384273 2 C px 36 0.289465 2 C px 246 0.237286 9 C s 11 -0.234147 1 O px 7 -0.205148 1 O px 41 -0.204123 2 C py 101 -0.185482 4 C s 32 0.182675 2 C px 37 -0.180896 2 C py 69 -0.168758 3 O px Vector 62 Occ=0.000000D+00 E=-4.144717D-02 MO Center= 1.9D-01, 4.6D-01, -5.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -0.693062 12 C s 188 0.687161 7 C s 190 -0.550203 7 C py 101 0.505544 4 C s 97 -0.381539 4 C s 304 -0.353911 11 F s 186 -0.296042 7 C py 449 -0.297275 17 H s 247 0.286163 9 C px 244 -0.268886 9 C py Vector 63 Occ=0.000000D+00 E=-3.008036D-02 MO Center= -7.5D-01, -6.0D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 1.051328 17 H s 333 0.965969 12 C s 188 -0.841752 7 C s 439 0.600113 16 H s 329 0.455087 12 C s 191 0.395384 7 C pz 46 -0.392841 2 C pz 448 0.388770 17 H s 247 -0.371676 9 C px 249 0.347748 9 C pz Vector 64 Occ=0.000000D+00 E=-5.030015D-03 MO Center= -3.2D-01, -5.6D-01, 5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.297712 2 C s 247 1.076868 9 C px 439 -0.926481 16 H s 102 0.882265 4 C px 329 0.735445 12 C s 44 0.722703 2 C px 46 0.627241 2 C pz 45 0.561644 2 C py 420 -0.469292 15 F s 333 -0.452370 12 C s Vector 65 Occ=0.000000D+00 E= 2.347075D-03 MO Center= 1.9D-01, 1.9D-01, -1.4D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 3.014363 17 H s 43 -2.005348 2 C s 191 1.948078 7 C pz 246 -1.619754 9 C s 333 1.323456 12 C s 188 -1.263405 7 C s 101 1.073088 4 C s 102 -1.027267 4 C px 103 -0.989741 4 C py 329 0.775078 12 C s Vector 66 Occ=0.000000D+00 E= 1.312339D-02 MO Center= -1.2D+00, -3.2D-01, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.316783 2 C s 101 -2.562042 4 C s 45 1.398638 2 C py 102 1.389739 4 C px 333 -1.331193 12 C s 46 1.208378 2 C pz 44 1.132663 2 C px 104 0.895896 4 C pz 242 -0.824164 9 C s 247 0.810448 9 C px Vector 67 Occ=0.000000D+00 E= 1.976260D-02 MO Center= 1.0D+00, -6.7D-02, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.251444 4 C s 188 2.189943 7 C s 189 1.854113 7 C px 329 1.620617 12 C s 247 1.554563 9 C px 449 -1.528251 17 H s 333 -1.386077 12 C s 334 1.094759 12 C px 191 -0.988793 7 C pz 102 0.931891 4 C px Vector 68 Occ=0.000000D+00 E= 2.949306D-02 MO Center= -9.6D-01, 8.3D-01, 4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.672874 4 C s 43 -5.791181 2 C s 246 -4.086229 9 C s 188 3.947058 7 C s 103 -2.768733 4 C py 247 2.244475 9 C px 333 -1.955031 12 C s 104 -1.537775 4 C pz 45 -1.503157 2 C py 190 -1.449334 7 C py Vector 69 Occ=0.000000D+00 E= 3.674471D-02 MO Center= -6.2D-01, -2.9D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.941691 4 C s 246 -5.701454 9 C s 189 2.686557 7 C px 188 2.430660 7 C s 104 -2.224809 4 C pz 45 -1.641490 2 C py 247 1.566015 9 C px 43 -1.497869 2 C s 449 -1.234903 17 H s 248 -1.172599 9 C py Vector 70 Occ=0.000000D+00 E= 4.247607D-02 MO Center= -6.3D-01, -5.4D-01, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.278892 7 C s 246 3.320509 9 C s 333 -2.246649 12 C s 43 -2.182330 2 C s 44 -1.729617 2 C px 334 1.688352 12 C px 249 -1.502888 9 C pz 449 -1.372021 17 H s 102 -1.229725 4 C px 329 0.870653 12 C s Vector 71 Occ=0.000000D+00 E= 5.149808D-02 MO Center= 1.2D+00, 5.5D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.609095 2 C s 191 -2.534766 7 C pz 333 -1.778663 12 C s 335 -1.779080 12 C py 45 1.432043 2 C py 449 -1.359253 17 H s 190 -1.312304 7 C py 103 1.303842 4 C py 336 -1.051066 12 C pz 391 1.025485 14 F s Vector 72 Occ=0.000000D+00 E= 5.350179D-02 MO Center= -9.5D-01, -8.7D-02, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -3.371543 9 C s 101 3.207287 4 C s 104 -2.498368 4 C pz 43 -2.471609 2 C s 333 -2.113216 12 C s 46 1.789103 2 C pz 189 1.694247 7 C px 248 -1.490347 9 C py 14 1.289717 1 O s 188 1.188987 7 C s Vector 73 Occ=0.000000D+00 E= 6.124153D-02 MO Center= 2.8D-01, -1.1D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.371133 4 C s 246 -5.553451 9 C s 189 2.279200 7 C px 102 2.104510 4 C px 104 -2.034076 4 C pz 191 -1.796044 7 C pz 249 1.530984 9 C pz 190 -1.483252 7 C py 336 1.213447 12 C pz 248 -1.124909 9 C py Vector 74 Occ=0.000000D+00 E= 7.060776D-02 MO Center= 1.2D-01, -1.6D-01, 4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.473768 7 C s 333 -5.163727 12 C s 247 3.420303 9 C px 246 3.131144 9 C s 43 -2.761259 2 C s 189 -2.163846 7 C px 248 2.108461 9 C py 336 -1.991549 12 C pz 103 -1.782201 4 C py 190 -1.664475 7 C py Vector 75 Occ=0.000000D+00 E= 7.724475D-02 MO Center= -4.1D-01, -5.7D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.729274 2 C s 101 -10.154432 4 C s 246 8.534602 9 C s 189 -3.140016 7 C px 333 -2.698466 12 C s 44 2.618975 2 C px 449 -2.621773 17 H s 45 2.534547 2 C py 46 2.247175 2 C pz 72 -2.204566 3 O s Vector 76 Occ=0.000000D+00 E= 8.140568D-02 MO Center= 5.2D-02, -5.2D-01, -1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.004788 4 C s 43 -2.944250 2 C s 246 -2.775215 9 C s 44 -2.508112 2 C px 248 -2.495789 9 C py 249 2.024694 9 C pz 189 1.968835 7 C px 336 -1.680000 12 C pz 14 1.532421 1 O s 247 1.251215 9 C px Vector 77 Occ=0.000000D+00 E= 8.284076D-02 MO Center= 7.2D-01, -1.5D-01, -5.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.450115 4 C s 43 -6.064368 2 C s 246 -5.089702 9 C s 188 3.120169 7 C s 248 -2.920531 9 C py 46 -2.017342 2 C pz 333 -1.788347 12 C s 334 1.649660 12 C px 189 1.530267 7 C px 329 -1.438294 12 C s Vector 78 Occ=0.000000D+00 E= 8.902046D-02 MO Center= -1.4D+00, -1.1D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.994932 2 C s 101 -5.162914 4 C s 188 -4.361497 7 C s 45 4.331208 2 C py 190 3.103427 7 C py 191 2.620082 7 C pz 103 -2.036837 4 C py 44 1.640505 2 C px 449 1.612629 17 H s 14 -1.381267 1 O s Vector 79 Occ=0.000000D+00 E= 9.487582D-02 MO Center= 4.0D-02, 3.7D-01, 9.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.132387 2 C s 101 -9.407877 4 C s 188 -5.712355 7 C s 246 3.547758 9 C s 103 3.448830 4 C py 247 -3.083276 9 C px 102 3.060879 4 C px 248 2.685137 9 C py 46 2.362785 2 C pz 45 2.334550 2 C py Vector 80 Occ=0.000000D+00 E= 1.010766D-01 MO Center= -1.5D+00, -1.7D-01, 3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 5.091572 17 H s 101 -3.888334 4 C s 103 3.747062 4 C py 191 3.453575 7 C pz 190 -3.214759 7 C py 188 -3.165284 7 C s 104 -2.667185 4 C pz 189 2.301856 7 C px 439 2.066004 16 H s 72 1.302792 3 O s Vector 81 Occ=0.000000D+00 E= 1.017096D-01 MO Center= -5.4D-01, -1.1D-01, -7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.547350 2 C s 333 -12.627607 12 C s 101 -9.117949 4 C s 103 5.360855 4 C py 247 4.813587 9 C px 46 4.327761 2 C pz 102 3.853569 4 C px 334 3.198088 12 C px 246 2.935307 9 C s 190 -2.883876 7 C py Vector 82 Occ=0.000000D+00 E= 1.060562D-01 MO Center= -1.2D+00, -3.9D-01, 5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.898215 4 C s 43 -6.802419 2 C s 246 -5.992074 9 C s 449 5.191581 17 H s 103 -4.096977 4 C py 191 3.821672 7 C pz 45 -3.323929 2 C py 72 -3.041557 3 O s 439 -2.858449 16 H s 247 2.743132 9 C px Vector 83 Occ=0.000000D+00 E= 1.107738D-01 MO Center= 4.4D-01, 1.8D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.900400 2 C s 246 -6.839064 9 C s 102 5.907819 4 C px 101 5.502337 4 C s 103 4.530684 4 C py 449 -4.440702 17 H s 191 -4.390386 7 C pz 333 4.081812 12 C s 188 -3.800542 7 C s 189 2.669315 7 C px Vector 84 Occ=0.000000D+00 E= 1.204568D-01 MO Center= -2.2D-01, 8.1D-02, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 4.117909 17 H s 188 -3.453449 7 C s 191 3.091846 7 C pz 246 -2.388491 9 C s 102 -2.351966 4 C px 333 1.354142 12 C s 242 -1.226869 9 C s 439 -0.999478 16 H s 248 -0.988918 9 C py 43 -0.975874 2 C s Vector 85 Occ=0.000000D+00 E= 1.229998D-01 MO Center= -3.2D-01, 4.5D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 12.152275 12 C s 247 -7.278138 9 C px 188 -5.212516 7 C s 449 -4.433822 17 H s 246 4.173495 9 C s 102 -4.032401 4 C px 248 3.931230 9 C py 249 3.614006 9 C pz 43 -2.382827 2 C s 334 -2.285055 12 C px Vector 86 Occ=0.000000D+00 E= 1.329003D-01 MO Center= 3.5D-01, -2.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.724650 4 C s 246 -10.076848 9 C s 247 6.283020 9 C px 449 -4.850287 17 H s 43 4.600248 2 C s 191 -4.053406 7 C pz 189 3.184009 7 C px 242 -2.703967 9 C s 249 2.590287 9 C pz 44 2.441106 2 C px Vector 87 Occ=0.000000D+00 E= 1.353141D-01 MO Center= 6.5D-02, 1.7D-01, 4.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.191145 9 C s 102 -5.160082 4 C px 101 -4.777315 4 C s 188 3.885247 7 C s 43 -3.653071 2 C s 333 -3.226960 12 C s 103 -3.152574 4 C py 248 2.948848 9 C py 249 2.564939 9 C pz 104 2.546938 4 C pz Vector 88 Occ=0.000000D+00 E= 1.389096D-01 MO Center= 6.8D-01, -9.1D-02, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 26.080635 12 C s 188 -22.262671 7 C s 246 -19.709490 9 C s 247 -12.863449 9 C px 101 12.208453 4 C s 249 7.140334 9 C pz 189 6.197893 7 C px 336 5.887736 12 C pz 334 -3.708388 12 C px 449 3.272805 17 H s Vector 89 Occ=0.000000D+00 E= 1.474010D-01 MO Center= 1.2D-01, 5.7D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.497266 4 C s 246 -20.401724 9 C s 333 -18.040007 12 C s 189 17.632509 7 C px 188 14.779361 7 C s 247 9.546081 9 C px 190 -6.827599 7 C py 104 -6.652452 4 C pz 248 -4.669646 9 C py 43 -4.556894 2 C s Vector 90 Occ=0.000000D+00 E= 1.500856D-01 MO Center= 1.0D-01, 1.2D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.796178 2 C s 188 -9.261147 7 C s 333 7.029174 12 C s 102 4.452144 4 C px 191 -3.548138 7 C pz 246 -3.539838 9 C s 103 2.988329 4 C py 101 -2.778003 4 C s 189 -2.450218 7 C px 334 -2.444912 12 C px Vector 91 Occ=0.000000D+00 E= 1.661190D-01 MO Center= -5.9D-01, 2.4D-01, 8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.585700 4 C s 246 -12.928834 9 C s 247 5.007167 9 C px 102 3.278932 4 C px 333 3.100993 12 C s 184 -2.906923 7 C s 103 -2.391618 4 C py 159 -2.326581 6 F s 189 2.056371 7 C px 334 -2.009509 12 C px Vector 92 Occ=0.000000D+00 E= 1.730559D-01 MO Center= -1.4D+00, -3.4D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 41.691080 2 C s 101 -31.009150 4 C s 246 11.371241 9 C s 188 -10.783573 7 C s 45 8.166908 2 C py 333 -7.760800 12 C s 102 7.512383 4 C px 103 6.611485 4 C py 44 6.517460 2 C px 104 6.439656 4 C pz Vector 93 Occ=0.000000D+00 E= 1.754514D-01 MO Center= 4.9D-01, 4.4D-01, -6.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 13.425063 9 C s 188 12.739613 7 C s 333 -12.221200 12 C s 101 -7.249085 4 C s 189 -6.973578 7 C px 247 5.427253 9 C px 43 -4.110271 2 C s 191 3.839005 7 C pz 249 -3.652937 9 C pz 103 -3.419283 4 C py Vector 94 Occ=0.000000D+00 E= 1.835925D-01 MO Center= -9.1D-01, -4.6D-02, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -18.311867 4 C s 43 17.597291 2 C s 246 11.166961 9 C s 188 -7.768472 7 C s 103 6.598849 4 C py 191 -6.150073 7 C pz 247 -5.739871 9 C px 449 -4.965745 17 H s 333 4.018094 12 C s 39 3.852446 2 C s Vector 95 Occ=0.000000D+00 E= 1.947859D-01 MO Center= -2.1D-02, 3.3D-01, 1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.789806 2 C s 188 -6.651242 7 C s 333 6.435122 12 C s 191 -5.351117 7 C pz 246 -5.114281 9 C s 184 3.790381 7 C s 102 3.548889 4 C px 103 3.244491 4 C py 449 -3.012988 17 H s 249 2.961000 9 C pz Vector 96 Occ=0.000000D+00 E= 2.032728D-01 MO Center= -9.8D-01, -8.6D-01, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.596586 2 C s 103 -4.142579 4 C py 246 3.517528 9 C s 189 -3.434321 7 C px 188 3.248968 7 C s 43 -3.004109 2 C s 329 -2.999111 12 C s 102 -2.542941 4 C px 439 -2.172795 16 H s 184 -1.945599 7 C s Vector 97 Occ=0.000000D+00 E= 2.085499D-01 MO Center= -1.2D-01, -5.7D-02, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.518230 4 C s 43 -7.953261 2 C s 246 -6.988575 9 C s 188 6.740436 7 C s 242 -4.315658 9 C s 103 -4.119229 4 C py 247 3.475465 9 C px 104 -2.580434 4 C pz 97 -2.522353 4 C s 184 2.079000 7 C s Vector 98 Occ=0.000000D+00 E= 2.116724D-01 MO Center= -1.0D+00, -9.2D-02, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.142191 4 C s 246 -18.615877 9 C s 189 7.362280 7 C px 104 -6.132278 4 C pz 188 5.847716 7 C s 247 4.826473 9 C px 43 -4.662104 2 C s 102 4.612229 4 C px 190 -4.343229 7 C py 448 -3.277849 17 H s Vector 99 Occ=0.000000D+00 E= 2.178448D-01 MO Center= 3.9D-01, 5.2D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.178506 7 C s 333 -7.901068 12 C s 101 7.791055 4 C s 43 -6.464119 2 C s 329 -6.358495 12 C s 189 4.388785 7 C px 190 -3.850130 7 C py 184 -3.370702 7 C s 448 -2.517705 17 H s 104 -2.314718 4 C pz Vector 100 Occ=0.000000D+00 E= 2.272796D-01 MO Center= -7.4D-01, -4.6D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.897751 7 C s 333 -16.124095 12 C s 246 9.973753 9 C s 43 -9.889878 2 C s 329 -3.887486 12 C s 103 -3.792730 4 C py 102 -3.658887 4 C px 334 3.609901 12 C px 249 -3.533783 9 C pz 247 3.487716 9 C px Vector 101 Occ=0.000000D+00 E= 2.362490D-01 MO Center= -1.2D+00, -8.7D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.838456 4 C s 103 -5.358132 4 C py 14 -3.029325 1 O s 72 -2.836703 3 O s 190 2.761791 7 C py 97 2.514567 4 C s 191 2.493807 7 C pz 333 2.351371 12 C s 46 -2.147986 2 C pz 75 2.158551 3 O pz Vector 102 Occ=0.000000D+00 E= 2.425656D-01 MO Center= 1.5D-01, -7.3D-02, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.400815 7 C s 43 -12.550941 2 C s 333 -11.129388 12 C s 246 10.335577 9 C s 329 7.786033 12 C s 190 -4.172135 7 C py 449 -3.745408 17 H s 448 -3.628492 17 H s 45 -3.376850 2 C py 334 3.383183 12 C px Vector 103 Occ=0.000000D+00 E= 2.475632D-01 MO Center= -2.0D-01, -9.6D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.597520 4 C s 246 -14.534975 9 C s 333 8.089967 12 C s 189 7.549485 7 C px 43 -6.152549 2 C s 188 -5.884286 7 C s 247 -4.462687 9 C px 97 -4.224434 4 C s 329 -3.914148 12 C s 249 3.883522 9 C pz Vector 104 Occ=0.000000D+00 E= 2.511587D-01 MO Center= -1.7D+00, -1.0D+00, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.161537 2 C s 333 -12.442452 12 C s 101 -12.269717 4 C s 246 8.328144 9 C s 45 5.786890 2 C py 44 4.311744 2 C px 103 4.332586 4 C py 188 4.331100 7 C s 72 -4.284383 3 O s 191 -3.883397 7 C pz Vector 105 Occ=0.000000D+00 E= 2.546051D-01 MO Center= -4.5D-01, 1.2D-02, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.374941 4 C s 159 -3.513870 6 F s 246 3.195079 9 C s 101 -2.866680 4 C s 333 2.808336 12 C s 247 -2.213909 9 C px 130 -2.022468 5 F s 39 1.929809 2 C s 189 -1.927140 7 C px 304 -1.919688 11 F s Vector 106 Occ=0.000000D+00 E= 2.666478D-01 MO Center= -1.2D-01, -1.8D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -12.397634 4 C s 43 12.115310 2 C s 188 -9.690752 7 C s 242 -4.902103 9 C s 103 3.390135 4 C py 275 3.390191 10 F s 104 3.267914 4 C pz 329 3.008530 12 C s 190 2.980331 7 C py 44 2.829060 2 C px Vector 107 Occ=0.000000D+00 E= 2.729430D-01 MO Center= -9.6D-01, -1.2D-01, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.982351 2 C s 246 -5.634457 9 C s 188 -5.335199 7 C s 102 5.222621 4 C px 103 4.771090 4 C py 14 -3.990420 1 O s 191 -3.720792 7 C pz 97 2.846137 4 C s 72 -2.795420 3 O s 189 2.609488 7 C px Vector 108 Occ=0.000000D+00 E= 2.790229D-01 MO Center= -1.5D-01, -3.0D-01, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.444448 4 C s 246 -21.395607 9 C s 189 10.425204 7 C px 104 -5.579034 4 C pz 102 5.183084 4 C px 43 -4.737872 2 C s 247 4.699259 9 C px 329 -4.166872 12 C s 248 -4.090329 9 C py 242 3.657838 9 C s Vector 109 Occ=0.000000D+00 E= 2.846138D-01 MO Center= -6.4D-01, -1.8D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.319777 4 C s 188 5.497605 7 C s 333 -4.704141 12 C s 247 3.227229 9 C px 72 2.949905 3 O s 190 -2.846261 7 C py 438 -2.822339 16 H s 217 -2.608367 8 F s 46 -2.541261 2 C pz 102 2.528350 4 C px Vector 110 Occ=0.000000D+00 E= 2.917025D-01 MO Center= -3.5D-01, -3.6D-01, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 12.858300 12 C s 188 -8.898999 7 C s 189 -7.053581 7 C px 101 -6.544372 4 C s 247 -6.221049 9 C px 43 -5.969637 2 C s 190 4.978345 7 C py 246 4.872555 9 C s 103 -4.528867 4 C py 102 -3.622883 4 C px Vector 111 Occ=0.000000D+00 E= 2.962151D-01 MO Center= 2.8D-02, 3.9D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -8.786901 9 C s 101 8.737311 4 C s 247 4.239756 9 C px 329 -4.228098 12 C s 103 -3.824397 4 C py 43 -3.491573 2 C s 449 3.429873 17 H s 97 2.659379 4 C s 248 -2.568351 9 C py 184 2.313577 7 C s Vector 112 Occ=0.000000D+00 E= 2.967547D-01 MO Center= -1.1D+00, -8.0D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.364240 4 C s 247 5.209575 9 C px 43 -5.132721 2 C s 188 4.826601 7 C s 72 4.697208 3 O s 103 -4.635062 4 C py 333 -4.510474 12 C s 14 -4.325769 1 O s 46 -4.224322 2 C pz 246 -4.035268 9 C s Vector 113 Occ=0.000000D+00 E= 3.081683D-01 MO Center= 5.8D-01, -3.2D-01, -6.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.904191 2 C s 101 -11.471297 4 C s 188 -7.856753 7 C s 72 -4.316510 3 O s 246 3.920882 9 C s 45 3.334509 2 C py 14 -3.164112 1 O s 44 2.997234 2 C px 247 -2.975537 9 C px 333 2.856441 12 C s Vector 114 Occ=0.000000D+00 E= 3.126755D-01 MO Center= 1.2D+00, 5.4D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.947882 7 C s 333 -11.736150 12 C s 43 -10.336600 2 C s 247 5.679452 9 C px 191 4.307664 7 C pz 190 -4.167591 7 C py 449 4.094022 17 H s 101 3.432985 4 C s 103 -3.147034 4 C py 159 -2.992668 6 F s Vector 115 Occ=0.000000D+00 E= 3.191964D-01 MO Center= 1.9D-01, -2.1D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.574430 4 C s 101 -4.813108 4 C s 333 -4.712424 12 C s 43 4.353930 2 C s 14 -3.126025 1 O s 242 -2.971076 9 C s 246 2.772518 9 C s 191 2.683111 7 C pz 362 2.089667 13 F s 44 2.050380 2 C px Vector 116 Occ=0.000000D+00 E= 3.212578D-01 MO Center= 1.0D+00, -5.1D-01, -7.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.489435 2 C s 333 -15.970931 12 C s 101 -12.439382 4 C s 246 7.666549 9 C s 247 7.267736 9 C px 188 5.694271 7 C s 72 -4.513380 3 O s 249 -4.392728 9 C pz 44 3.844985 2 C px 103 3.844915 4 C py Vector 117 Occ=0.000000D+00 E= 3.224804D-01 MO Center= 2.9D-01, -4.1D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.432207 2 C s 242 -7.430283 9 C s 101 -4.104769 4 C s 102 2.724858 4 C px 333 -2.705543 12 C s 246 2.427570 9 C s 306 2.046332 11 F py 190 2.020222 7 C py 238 1.841148 9 C s 247 1.803965 9 C px Vector 118 Occ=0.000000D+00 E= 3.320982D-01 MO Center= 4.3D-01, 2.6D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 13.095788 12 C s 43 -10.252752 2 C s 246 -9.807682 9 C s 188 -9.559583 7 C s 101 7.995529 4 C s 247 -7.367286 9 C px 104 -4.481479 4 C pz 249 3.695363 9 C pz 72 3.334631 3 O s 449 2.913950 17 H s Vector 119 Occ=0.000000D+00 E= 3.367296D-01 MO Center= -4.7D-01, 8.4D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.480130 9 C s 43 6.983158 2 C s 101 -5.595082 4 C s 449 -5.139546 17 H s 248 4.565826 9 C py 189 -4.252369 7 C px 247 -4.206702 9 C px 333 4.048048 12 C s 217 -3.725055 8 F s 72 -3.671222 3 O s Vector 120 Occ=0.000000D+00 E= 3.391889D-01 MO Center= 2.2D-01, 2.5D-01, 8.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 10.805850 12 C s 188 -8.327178 7 C s 247 -5.721660 9 C px 72 -4.448571 3 O s 184 -3.771408 7 C s 249 3.568615 9 C pz 43 3.514900 2 C s 248 3.359884 9 C py 101 -2.478030 4 C s 159 -2.420835 6 F s Vector 121 Occ=0.000000D+00 E= 3.417308D-01 MO Center= 8.7D-02, -6.2D-02, 7.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.162528 3 O s 333 -5.095031 12 C s 191 -4.754551 7 C pz 449 -3.686788 17 H s 188 3.397530 7 C s 101 3.223452 4 C s 46 -3.032048 2 C pz 246 -2.104635 9 C s 103 2.019777 4 C py 249 1.937342 9 C pz Vector 122 Occ=0.000000D+00 E= 3.468152D-01 MO Center= -1.1D-01, 9.5D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.798801 4 C s 246 -12.527166 9 C s 43 -9.762194 2 C s 333 9.243346 12 C s 191 -7.075708 7 C pz 449 -5.645628 17 H s 72 3.436053 3 O s 39 -3.366191 2 C s 247 -3.308352 9 C px 46 -2.764684 2 C pz Vector 123 Occ=0.000000D+00 E= 3.617677D-01 MO Center= 8.6D-01, 2.0D-01, 4.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.533211 7 C s 101 8.285516 4 C s 333 -6.136759 12 C s 247 5.704051 9 C px 43 -3.187342 2 C s 189 3.156461 7 C px 336 -2.946834 12 C pz 449 -2.874918 17 H s 191 -2.468965 7 C pz 246 -1.948258 9 C s Vector 124 Occ=0.000000D+00 E= 3.669033D-01 MO Center= 7.0D-02, 9.2D-02, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 15.668185 12 C s 188 -11.967443 7 C s 247 -11.761065 9 C px 249 7.003125 9 C pz 43 -6.567684 2 C s 102 -4.502696 4 C px 190 4.491833 7 C py 72 3.775927 3 O s 335 -3.756014 12 C py 248 3.735896 9 C py Vector 125 Occ=0.000000D+00 E= 3.765519D-01 MO Center= -3.6D-01, 8.3D-01, 7.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.809462 4 C s 246 -8.805996 9 C s 333 8.006399 12 C s 189 5.881958 7 C px 104 -5.207315 4 C pz 103 4.536035 4 C py 249 4.515818 9 C pz 188 -3.860575 7 C s 191 -3.721194 7 C pz 362 -3.389075 13 F s Vector 126 Occ=0.000000D+00 E= 3.849438D-01 MO Center= -3.8D-01, 2.1D-01, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.318954 7 C s 333 -11.936538 12 C s 43 -10.428110 2 C s 101 7.292244 4 C s 39 -5.981564 2 C s 189 4.767324 7 C px 191 4.370788 7 C pz 103 -4.197225 4 C py 14 4.025586 1 O s 102 -4.033566 4 C px Vector 127 Occ=0.000000D+00 E= 3.878810D-01 MO Center= -7.8D-02, 7.1D-01, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.812629 2 C s 101 -12.646836 4 C s 188 -6.006335 7 C s 190 5.819811 7 C py 247 4.751140 9 C px 189 -4.609816 7 C px 104 4.580724 4 C pz 102 4.280930 4 C px 45 3.329656 2 C py 242 2.937105 9 C s Vector 128 Occ=0.000000D+00 E= 3.932028D-01 MO Center= -3.4D-01, 4.7D-01, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.514534 4 C s 43 -12.432632 2 C s 189 10.660097 7 C px 246 -10.536023 9 C s 188 4.880169 7 C s 248 -4.770851 9 C py 104 -4.694682 4 C pz 72 4.287096 3 O s 184 -4.204277 7 C s 247 -3.918842 9 C px Vector 129 Occ=0.000000D+00 E= 3.996697D-01 MO Center= 5.3D-01, 2.4D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.841946 4 C s 246 -9.989892 9 C s 333 -5.967973 12 C s 189 5.489846 7 C px 43 -4.786608 2 C s 247 4.342796 9 C px 249 3.245402 9 C pz 304 3.228415 11 F s 188 3.048311 7 C s 104 -2.486455 4 C pz Vector 130 Occ=0.000000D+00 E= 4.053156D-01 MO Center= -4.9D-01, 1.5D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -19.020365 9 C s 43 18.712511 2 C s 188 -15.405941 7 C s 189 11.735509 7 C px 103 7.652014 4 C py 102 7.382118 4 C px 191 -5.383536 7 C pz 101 4.611889 4 C s 249 4.633216 9 C pz 72 -4.297405 3 O s Vector 131 Occ=0.000000D+00 E= 4.088737D-01 MO Center= 3.0D-02, -2.1D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.822709 2 C s 188 -10.051501 7 C s 101 -7.964376 4 C s 14 -7.075170 1 O s 102 6.290581 4 C px 97 -6.257896 4 C s 191 -6.085813 7 C pz 39 5.895008 2 C s 45 5.249620 2 C py 103 4.799263 4 C py Vector 132 Occ=0.000000D+00 E= 4.117239D-01 MO Center= -8.6D-02, -1.5D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.401333 4 C s 246 -11.170753 9 C s 72 -7.942975 3 O s 103 -4.087206 4 C py 438 3.353978 16 H s 191 3.022015 7 C pz 329 2.971083 12 C s 130 -2.761024 5 F s 247 2.728595 9 C px 189 2.681658 7 C px Vector 133 Occ=0.000000D+00 E= 4.173000D-01 MO Center= 6.1D-01, -3.7D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.402163 4 C s 246 -18.744139 9 C s 333 -11.665099 12 C s 189 10.591821 7 C px 247 9.156843 9 C px 188 8.439394 7 C s 104 -3.972158 4 C pz 362 3.950269 13 F s 248 -3.929522 9 C py 72 -3.839032 3 O s Vector 134 Occ=0.000000D+00 E= 4.259520D-01 MO Center= -1.8D-01, 2.6D-02, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.177807 4 C s 246 -23.618607 9 C s 333 11.152204 12 C s 188 -7.188423 7 C s 130 -5.715746 5 F s 102 4.589982 4 C px 304 4.609567 11 F s 104 -4.382991 4 C pz 159 -3.933247 6 F s 189 3.903512 7 C px Vector 135 Occ=0.000000D+00 E= 4.397432D-01 MO Center= 5.2D-01, -1.6D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.411616 4 C s 246 -16.548287 9 C s 188 10.189733 7 C s 189 9.319930 7 C px 43 -8.489360 2 C s 333 -8.164393 12 C s 247 7.975537 9 C px 39 -7.633591 2 C s 104 -5.065211 4 C pz 242 -4.979427 9 C s Vector 136 Occ=0.000000D+00 E= 4.469639D-01 MO Center= 1.3D-02, 3.2D-02, 6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.562418 4 C s 43 -13.803903 2 C s 246 -11.485480 9 C s 188 9.939439 7 C s 39 -5.220249 2 C s 190 -4.898126 7 C py 304 -4.809681 11 F s 159 -4.505270 6 F s 104 -4.216667 4 C pz 247 4.094425 9 C px Vector 137 Occ=0.000000D+00 E= 4.680746D-01 MO Center= 3.7D-01, 8.4D-01, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.788794 4 C s 246 -13.773903 9 C s 333 12.718844 12 C s 188 -7.493009 7 C s 97 -6.994797 4 C s 43 -5.523178 2 C s 391 -5.093503 14 F s 184 4.292092 7 C s 334 -3.334399 12 C px 242 3.196645 9 C s Vector 138 Occ=0.000000D+00 E= 4.870568D-01 MO Center= -6.5D-01, -1.2D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.694411 4 C s 188 16.171118 7 C s 333 -11.822672 12 C s 246 -9.935188 9 C s 247 8.768959 9 C px 184 7.017831 7 C s 97 -5.677587 4 C s 438 -4.842663 16 H s 130 -4.788428 5 F s 189 4.749636 7 C px Vector 139 Occ=0.000000D+00 E= 4.907966D-01 MO Center= -7.5D-01, -2.4D-01, -6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -31.069465 4 C s 43 30.898946 2 C s 188 -23.297032 7 C s 333 11.002580 12 C s 246 9.921938 9 C s 72 -8.253969 3 O s 39 8.152312 2 C s 242 6.950343 9 C s 103 6.183866 4 C py 190 5.742598 7 C py Vector 140 Occ=0.000000D+00 E= 5.147700D-01 MO Center= -2.3D-01, 7.2D-02, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 15.061983 9 C s 101 -12.863660 4 C s 329 -10.302395 12 C s 333 -9.779039 12 C s 188 8.311665 7 C s 103 5.512536 4 C py 438 4.780556 16 H s 242 4.594650 9 C s 97 -4.249104 4 C s 448 -4.201989 17 H s Vector 141 Occ=0.000000D+00 E= 5.224384D-01 MO Center= -1.1D+00, -2.0D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.182287 2 C s 246 8.283971 9 C s 247 -6.741184 9 C px 101 -6.594382 4 C s 329 5.331624 12 C s 438 5.034614 16 H s 184 4.973713 7 C s 217 -3.713743 8 F s 35 -3.063037 2 C s 97 -2.912313 4 C s Vector 142 Occ=0.000000D+00 E= 5.300602D-01 MO Center= -8.6D-01, 1.6D-02, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.224090 4 C s 246 -14.866751 9 C s 43 -14.532639 2 C s 39 7.791751 2 C s 103 -6.275587 4 C py 188 6.073363 7 C s 97 -5.200844 4 C s 329 -5.178327 12 C s 72 -5.103025 3 O s 159 -4.587317 6 F s Vector 143 Occ=0.000000D+00 E= 5.506644D-01 MO Center= 1.4D-01, 7.7D-02, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.373442 2 C s 242 -8.457988 9 C s 333 -7.690760 12 C s 72 -5.991186 3 O s 97 -5.465284 4 C s 362 5.491036 13 F s 243 -4.547850 9 C px 188 4.276599 7 C s 332 4.251849 12 C pz 185 -4.165459 7 C px Vector 144 Occ=0.000000D+00 E= 5.603044D-01 MO Center= 1.1D-01, 5.6D-02, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 24.919683 9 C s 184 -15.231990 7 C s 333 12.625959 12 C s 97 10.631606 4 C s 188 -8.603857 7 C s 43 -6.317128 2 C s 238 -5.444611 9 C s 39 -5.291155 2 C s 247 -5.269469 9 C px 14 4.542552 1 O s Vector 145 Occ=0.000000D+00 E= 5.684700D-01 MO Center= -8.0D-01, -1.9D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.352364 7 C s 43 7.208880 2 C s 246 6.497910 9 C s 333 -5.750946 12 C s 101 -5.650298 4 C s 98 -4.954813 4 C px 39 -4.731219 2 C s 188 4.112151 7 C s 180 -2.749328 7 C s 448 -2.747720 17 H s Vector 146 Occ=0.000000D+00 E= 5.733890D-01 MO Center= 1.1D-02, 2.0D-01, -9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.043435 4 C s 246 -11.459525 9 C s 72 -8.391780 3 O s 184 8.323506 7 C s 97 7.963875 4 C s 39 5.627056 2 C s 243 4.680898 9 C px 130 -4.248975 5 F s 14 -4.129993 1 O s 103 -3.590068 4 C py Vector 147 Occ=0.000000D+00 E= 5.790790D-01 MO Center= -7.9D-01, 3.6D-01, 7.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.419236 4 C s 184 11.996840 7 C s 188 9.394500 7 C s 43 -8.969905 2 C s 39 -8.078733 2 C s 448 -7.760830 17 H s 242 6.384053 9 C s 217 -5.010359 8 F s 191 -4.891739 7 C pz 159 -4.824786 6 F s Vector 148 Occ=0.000000D+00 E= 6.005251D-01 MO Center= 1.8D-01, -4.2D-02, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 11.791689 12 C s 246 11.000479 9 C s 101 -8.068695 4 C s 97 -6.945623 4 C s 188 5.364409 7 C s 362 -4.751165 13 F s 275 -4.721894 10 F s 242 4.333234 9 C s 244 4.033225 9 C py 185 -3.655681 7 C px Vector 149 Occ=0.000000D+00 E= 6.068202D-01 MO Center= -1.0D+00, -1.7D-01, -4.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.396725 2 C s 329 7.980786 12 C s 14 -6.957356 1 O s 184 -5.771498 7 C s 333 4.390990 12 C s 242 3.863084 9 C s 35 -3.715069 2 C s 43 3.617019 2 C s 362 -3.575098 13 F s 304 -3.039722 11 F s Vector 150 Occ=0.000000D+00 E= 6.098029D-01 MO Center= -3.6D-01, 2.5D-01, -4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.234558 7 C s 329 12.723551 12 C s 188 -11.814721 7 C s 101 -9.372541 4 C s 97 -9.262628 4 C s 333 8.793528 12 C s 43 5.471639 2 C s 242 -5.460519 9 C s 159 4.571739 6 F s 180 -4.403669 7 C s Vector 151 Occ=0.000000D+00 E= 6.228983D-01 MO Center= -9.0D-02, -3.5D-02, -6.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.913047 7 C s 97 10.353976 4 C s 333 -7.796062 12 C s 242 6.884895 9 C s 184 -6.105367 7 C s 101 5.588271 4 C s 304 -5.220384 11 F s 72 -5.035016 3 O s 159 -4.757076 6 F s 247 4.414868 9 C px Vector 152 Occ=0.000000D+00 E= 6.362715D-01 MO Center= -8.7D-01, -6.4D-01, 1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -9.826807 9 C s 97 9.082944 4 C s 43 -6.975967 2 C s 101 6.339103 4 C s 39 -5.905652 2 C s 246 -5.683557 9 C s 159 -4.688607 6 F s 41 3.716757 2 C py 448 3.662974 17 H s 191 3.569727 7 C pz Vector 153 Occ=0.000000D+00 E= 6.377926D-01 MO Center= 9.9D-01, -4.4D-01, -2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 28.610247 12 C s 246 11.589753 9 C s 188 10.627359 7 C s 242 -10.006825 9 C s 333 -8.384774 12 C s 325 -7.204037 12 C s 420 -6.526845 15 F s 101 -6.296540 4 C s 247 4.643660 9 C px 391 -4.663518 14 F s Vector 154 Occ=0.000000D+00 E= 6.478709D-01 MO Center= -2.7D-01, 3.1D-01, 8.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.336464 2 C s 184 -12.283239 7 C s 97 12.074733 4 C s 101 -10.706129 4 C s 329 7.321818 12 C s 246 4.651255 9 C s 187 -4.523498 7 C pz 217 4.411999 8 F s 191 -4.076196 7 C pz 188 -4.025207 7 C s Vector 155 Occ=0.000000D+00 E= 6.583770D-01 MO Center= -7.7D-01, -7.8D-02, 1.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 21.194325 4 C s 329 12.897202 12 C s 242 -9.205767 9 C s 184 -7.939410 7 C s 101 6.689629 4 C s 159 -5.232576 6 F s 93 -5.001311 4 C s 188 5.023081 7 C s 39 3.724690 2 C s 130 -3.673860 5 F s Vector 156 Occ=0.000000D+00 E= 6.705437D-01 MO Center= 2.6D-01, -2.1D-02, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 21.789705 9 C s 184 -14.089023 7 C s 43 -10.756382 2 C s 329 -7.804790 12 C s 217 7.239577 8 F s 333 6.454433 12 C s 238 -5.339349 9 C s 304 -4.340717 11 F s 180 4.294670 7 C s 246 -4.004340 9 C s Vector 157 Occ=0.000000D+00 E= 6.839683D-01 MO Center= 2.3D-01, -3.7D-01, 2.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 18.284305 9 C s 329 -13.948127 12 C s 101 11.276796 4 C s 275 -7.327262 10 F s 246 -6.631023 9 C s 188 6.019442 7 C s 43 -5.802720 2 C s 97 -5.728649 4 C s 362 4.642758 13 F s 333 -4.582094 12 C s Vector 158 Occ=0.000000D+00 E= 7.116193D-01 MO Center= -6.1D-01, -1.2D-01, 1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 30.308266 4 C s 242 -11.442379 9 C s 39 -11.343916 2 C s 329 -7.765721 12 C s 93 -6.833941 4 C s 185 5.230471 7 C px 159 -5.118735 6 F s 41 -4.444043 2 C py 304 4.465829 11 F s 333 -3.680081 12 C s Vector 159 Occ=0.000000D+00 E= 7.262371D-01 MO Center= 8.4D-01, 1.7D-01, -3.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -14.811546 12 C s 97 14.162951 4 C s 101 11.495413 4 C s 188 6.986287 7 C s 43 -6.578207 2 C s 391 6.081475 14 F s 184 5.803153 7 C s 242 5.502977 9 C s 39 -4.927345 2 C s 246 -4.227486 9 C s Vector 160 Occ=0.000000D+00 E= 7.428893D-01 MO Center= -3.6D-01, 3.2D-01, -3.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 23.024961 9 C s 329 -13.756867 12 C s 188 10.517182 7 C s 39 9.027091 2 C s 43 -8.597599 2 C s 101 7.803058 4 C s 304 -7.601720 11 F s 184 -6.203866 7 C s 238 -5.091937 9 C s 97 4.694764 4 C s Vector 161 Occ=0.000000D+00 E= 7.676713D-01 MO Center= -1.6D+00, -9.5D-01, 8.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.090845 9 C s 43 5.075846 2 C s 130 -3.301475 5 F s 39 3.222253 2 C s 304 -3.035686 11 F s 185 -2.878732 7 C px 238 -2.080799 9 C s 40 2.037427 2 C px 101 -1.860681 4 C s 98 -1.838968 4 C px Vector 162 Occ=0.000000D+00 E= 7.845608D-01 MO Center= 2.1D-01, 1.4D-01, -1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.164523 7 C s 97 -14.142066 4 C s 242 -10.032882 9 C s 101 -9.142930 4 C s 130 6.585775 5 F s 246 6.492023 9 C s 188 -4.944706 7 C s 420 -4.831204 15 F s 180 -4.130727 7 C s 247 -4.126976 9 C px Vector 163 Occ=0.000000D+00 E= 8.106700D-01 MO Center= -1.8D+00, -5.9D-01, 4.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.808373 4 C s 42 -9.364638 2 C pz 43 -8.899424 2 C s 72 7.282916 3 O s 242 6.998126 9 C s 100 6.876251 4 C pz 159 -6.882387 6 F s 188 6.541359 7 C s 246 -5.775538 9 C s 14 -5.549742 1 O s Vector 164 Occ=0.000000D+00 E= 8.379815D-01 MO Center= -1.2D+00, -3.5D-01, 3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.666385 7 C s 242 -6.240721 9 C s 39 -5.099389 2 C s 101 4.952468 4 C s 99 -3.612112 4 C py 98 -3.420509 4 C px 42 -3.320074 2 C pz 72 3.154231 3 O s 187 3.166022 7 C pz 246 -2.862848 9 C s Vector 165 Occ=0.000000D+00 E= 8.757480D-01 MO Center= 2.5D-02, 1.4D-01, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.169649 4 C s 242 -5.349018 9 C s 43 4.372701 2 C s 187 -3.805985 7 C pz 333 -3.643724 12 C s 244 3.287466 9 C py 304 3.232575 11 F s 331 -2.484445 12 C py 14 -2.418179 1 O s 247 2.411836 9 C px Vector 166 Occ=0.000000D+00 E= 9.004018D-01 MO Center= -1.1D+00, -1.2D-01, -2.2D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.424895 2 C s 101 -7.154292 4 C s 184 6.492251 7 C s 242 -6.239845 9 C s 72 -5.067543 3 O s 97 -4.875427 4 C s 304 4.882224 11 F s 39 4.635014 2 C s 100 4.191512 4 C pz 188 -4.103531 7 C s Vector 167 Occ=0.000000D+00 E= 9.247474D-01 MO Center= -7.5D-01, -4.7D-01, -6.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.675765 7 C s 72 -3.936380 3 O s 329 3.876151 12 C s 188 3.812012 7 C s 39 3.471495 2 C s 244 -3.322636 9 C py 101 2.969981 4 C s 10 -2.948561 1 O s 243 -2.733943 9 C px 333 -2.533823 12 C s Vector 168 Occ=0.000000D+00 E= 9.362917D-01 MO Center= -9.6D-01, -2.6D-01, -1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.950171 7 C s 97 -3.808763 4 C s 242 -3.241492 9 C s 275 3.232298 10 F s 43 -3.141688 2 C s 243 -2.549186 9 C px 332 2.488809 12 C pz 14 2.440313 1 O s 245 -2.383888 9 C pz 180 -2.334343 7 C s Vector 169 Occ=0.000000D+00 E= 9.484757D-01 MO Center= -1.2D+00, -6.3D-01, 1.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.506078 9 C s 97 -8.703200 4 C s 246 5.271178 9 C s 101 -4.964924 4 C s 10 3.790698 1 O s 14 3.769033 1 O s 304 -3.746036 11 F s 243 -3.310823 9 C px 275 -3.188046 10 F s 42 3.114470 2 C pz Vector 170 Occ=0.000000D+00 E= 9.699330D-01 MO Center= -1.1D+00, -2.1D-01, 4.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.406306 2 C s 43 7.240566 2 C s 184 6.291861 7 C s 97 -5.192132 4 C s 72 -4.959894 3 O s 188 -4.923715 7 C s 186 4.611937 7 C py 101 -4.399501 4 C s 130 4.383265 5 F s 99 -4.268837 4 C py Vector 171 Occ=0.000000D+00 E= 9.837117D-01 MO Center= -3.9D-01, -3.6D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.522427 4 C s 188 4.887151 7 C s 43 -4.294208 2 C s 331 -4.067542 12 C py 68 -3.393195 3 O s 245 3.331287 9 C pz 244 3.308499 9 C py 333 -3.042171 12 C s 184 2.701845 7 C s 391 2.703935 14 F s Vector 172 Occ=0.000000D+00 E= 9.988460D-01 MO Center= -1.6D+00, -7.2D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.523890 7 C s 333 -6.964877 12 C s 246 5.635503 9 C s 97 -4.700131 4 C s 184 3.270612 7 C s 247 3.059042 9 C px 100 -2.953130 4 C pz 43 -2.778885 2 C s 130 -2.697154 5 F s 42 2.608255 2 C pz Vector 173 Occ=0.000000D+00 E= 1.007824D+00 MO Center= -4.4D-01, -5.4D-01, 9.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.932763 2 C s 72 -3.943436 3 O s 244 3.618318 9 C py 242 3.256132 9 C s 243 -3.257340 9 C px 97 -3.082626 4 C s 184 -3.029308 7 C s 246 -2.953569 9 C s 331 -2.462150 12 C py 185 -2.290474 7 C px Vector 174 Occ=0.000000D+00 E= 1.027223D+00 MO Center= -6.2D-01, -4.9D-01, -1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.659168 4 C s 246 -6.210253 9 C s 184 4.841698 7 C s 68 -4.627212 3 O s 331 4.334960 12 C py 39 4.154879 2 C s 97 -4.080433 4 C s 244 -3.365639 9 C py 242 -2.759659 9 C s 391 -2.238405 14 F s Vector 175 Occ=0.000000D+00 E= 1.032978D+00 MO Center= -7.7D-01, -2.9D-01, -3.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.462123 4 C s 329 5.724298 12 C s 242 -5.376354 9 C s 246 -4.418668 9 C s 72 -4.130847 3 O s 43 -3.386947 2 C s 186 -2.992954 7 C py 304 2.240828 11 F s 68 2.144329 3 O s 14 1.904913 1 O s Vector 176 Occ=0.000000D+00 E= 1.052727D+00 MO Center= -2.1D+00, -8.1D-01, 1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.815915 2 C s 68 8.083679 3 O s 101 -7.648158 4 C s 184 -6.519637 7 C s 72 -6.453000 3 O s 188 -5.086638 7 C s 242 4.666830 9 C s 102 4.123735 4 C px 46 3.608387 2 C pz 103 3.043234 4 C py Vector 177 Occ=0.000000D+00 E= 1.058402D+00 MO Center= -2.2D+00, -9.8D-01, -3.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.351670 4 C s 14 5.136250 1 O s 72 -5.137487 3 O s 246 -4.005847 9 C s 101 3.804903 4 C s 46 3.360074 2 C pz 42 2.599875 2 C pz 242 2.431989 9 C s 184 2.212738 7 C s 39 2.070296 2 C s Vector 178 Occ=0.000000D+00 E= 1.063318D+00 MO Center= -1.0D+00, -2.0D-01, -3.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.235504 7 C s 43 13.152219 2 C s 97 -12.910323 4 C s 242 -7.416048 9 C s 14 -7.073762 1 O s 39 6.598869 2 C s 333 -5.072346 12 C s 10 4.807867 1 O s 72 -4.396378 3 O s 187 3.869822 7 C pz Vector 179 Occ=0.000000D+00 E= 1.083286D+00 MO Center= -9.8D-01, -6.3D-01, -3.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.488676 2 C s 68 4.360663 3 O s 246 -3.258264 9 C s 186 -3.000911 7 C py 72 -2.940895 3 O s 14 -2.667616 1 O s 97 2.478755 4 C s 99 2.363371 4 C py 189 1.988156 7 C px 244 1.961694 9 C py Vector 180 Occ=0.000000D+00 E= 1.089744D+00 MO Center= -7.5D-01, -4.3D-01, -2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.300926 7 C s 97 8.841785 4 C s 39 -7.536063 2 C s 101 7.501299 4 C s 242 -6.805017 9 C s 43 -5.861568 2 C s 188 4.903000 7 C s 10 -4.621035 1 O s 42 -3.842961 2 C pz 243 3.688899 9 C px Vector 181 Occ=0.000000D+00 E= 1.113584D+00 MO Center= -1.5D+00, -5.6D-01, -2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.442199 2 C s 242 6.612016 9 C s 10 -6.387213 1 O s 97 -5.634528 4 C s 184 -5.407191 7 C s 188 3.891087 7 C s 333 -3.148947 12 C s 246 2.527483 9 C s 71 2.246046 3 O pz 238 -2.255082 9 C s Vector 182 Occ=0.000000D+00 E= 1.134368D+00 MO Center= 2.9D-01, -8.0D-02, -3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.498986 4 C s 39 -8.839341 2 C s 101 5.572526 4 C s 246 -5.361001 9 C s 99 -3.927819 4 C py 242 -3.679091 9 C s 68 3.269656 3 O s 184 -3.047666 7 C s 43 -2.777025 2 C s 42 -2.755700 2 C pz Vector 183 Occ=0.000000D+00 E= 1.157345D+00 MO Center= -7.1D-01, -1.8D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.922378 2 C s 101 -6.654791 4 C s 97 3.833812 4 C s 10 3.808852 1 O s 246 3.461682 9 C s 184 -3.037161 7 C s 100 -2.813929 4 C pz 245 2.425664 9 C pz 42 2.237249 2 C pz 187 -2.066420 7 C pz Vector 184 Occ=0.000000D+00 E= 1.162638D+00 MO Center= -9.5D-01, -4.4D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.454027 4 C s 43 5.418564 2 C s 14 -4.463035 1 O s 72 -3.993576 3 O s 246 -3.618073 9 C s 101 3.480382 4 C s 245 -3.001612 9 C pz 187 2.742707 7 C pz 68 2.616413 3 O s 41 -2.586055 2 C py Vector 185 Occ=0.000000D+00 E= 1.195052D+00 MO Center= -9.3D-02, 1.5D-01, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -12.040354 9 C s 184 11.366181 7 C s 329 8.148348 12 C s 97 -7.598117 4 C s 333 -5.002753 12 C s 100 3.722370 4 C pz 188 3.621187 7 C s 330 -3.590223 12 C px 332 3.491429 12 C pz 10 3.187411 1 O s Vector 186 Occ=0.000000D+00 E= 1.201081D+00 MO Center= 4.3D-01, 6.4D-02, -8.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 8.523256 12 C s 242 -7.337173 9 C s 101 6.347048 4 C s 188 5.575753 7 C s 97 4.791914 4 C s 330 -4.756674 12 C px 10 -4.633941 1 O s 333 -4.581813 12 C s 42 -4.171581 2 C pz 246 -2.837296 9 C s Vector 187 Occ=0.000000D+00 E= 1.213816D+00 MO Center= -7.7D-01, 3.9D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.553928 4 C s 98 6.057751 4 C px 39 -5.484684 2 C s 184 -4.811119 7 C s 333 3.559765 12 C s 114 -3.152703 4 C dyy 159 -3.061852 6 F s 93 -2.915580 4 C s 188 -2.918999 7 C s 126 2.581344 5 F s Vector 188 Occ=0.000000D+00 E= 1.233184D+00 MO Center= 7.7D-01, 1.1D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.924668 7 C s 242 -7.905940 9 C s 186 -4.079427 7 C py 304 3.740328 11 F s 243 3.662275 9 C px 391 -3.240975 14 F s 245 2.936362 9 C pz 188 2.652528 7 C s 362 2.631893 13 F s 331 2.605689 12 C py Vector 189 Occ=0.000000D+00 E= 1.240668D+00 MO Center= 4.7D-01, -1.3D-02, 1.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.952443 12 C s 39 5.504432 2 C s 242 -5.244416 9 C s 97 -4.556137 4 C s 188 3.515298 7 C s 99 3.466556 4 C py 243 -3.263431 9 C px 330 -3.241617 12 C px 245 3.183061 9 C pz 416 3.055968 15 F s Vector 190 Occ=0.000000D+00 E= 1.247142D+00 MO Center= 1.5D-01, 2.9D-01, -2.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.364310 2 C s 242 5.709216 9 C s 186 3.962746 7 C py 184 -3.821133 7 C s 14 -3.066559 1 O s 185 3.067195 7 C px 243 -2.970746 9 C px 217 -2.720443 8 F s 247 -2.416917 9 C px 35 -2.382310 2 C s Vector 191 Occ=0.000000D+00 E= 1.251477D+00 MO Center= 3.5D-01, 3.7D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.151171 7 C s 333 -3.567153 12 C s 101 2.715768 4 C s 68 2.601523 3 O s 201 2.544394 7 C dyy 42 -2.520914 2 C pz 180 2.507742 7 C s 72 -2.488053 3 O s 243 2.319878 9 C px 98 -2.295676 4 C px Vector 192 Occ=0.000000D+00 E= 1.256002D+00 MO Center= 6.3D-01, -9.3D-02, -9.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.371509 10 F s 304 -3.088908 11 F s 10 2.685222 1 O s 329 -2.668945 12 C s 188 -2.649696 7 C s 43 2.062381 2 C s 333 2.045940 12 C s 101 -2.001595 4 C s 420 1.982244 15 F s 72 -1.863694 3 O s Vector 193 Occ=0.000000D+00 E= 1.266270D+00 MO Center= 1.2D+00, -3.5D-02, -2.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.254342 9 C s 97 -5.649696 4 C s 101 -3.985002 4 C s 39 3.394786 2 C s 243 -3.121133 9 C px 420 2.812791 15 F s 185 -2.752492 7 C px 362 -2.594478 13 F s 43 2.327351 2 C s 186 2.314645 7 C py Vector 194 Occ=0.000000D+00 E= 1.268949D+00 MO Center= -6.0D-01, 6.1D-01, 4.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.546808 4 C s 99 -5.372924 4 C py 184 4.215715 7 C s 39 -3.812237 2 C s 130 3.613596 5 F s 242 -2.960574 9 C s 213 2.581413 8 F s 186 -2.309166 7 C py 112 2.269756 4 C dxy 42 -2.208748 2 C pz Vector 195 Occ=0.000000D+00 E= 1.278531D+00 MO Center= 4.6D-01, 1.3D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.519632 4 C s 246 -5.059805 9 C s 39 -4.914612 2 C s 98 -3.657547 4 C px 189 3.418023 7 C px 97 3.303456 4 C s 333 -3.211347 12 C s 247 3.131875 9 C px 185 -3.009849 7 C px 329 -2.588336 12 C s Vector 196 Occ=0.000000D+00 E= 1.284167D+00 MO Center= 3.6D-01, 1.4D-01, -3.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.181621 4 C s 43 -5.255760 2 C s 39 4.477562 2 C s 97 -4.084395 4 C s 10 -3.832684 1 O s 329 -3.397798 12 C s 242 3.028565 9 C s 243 -2.888853 9 C px 246 -2.661674 9 C s 343 2.429112 12 C dxx Vector 197 Occ=0.000000D+00 E= 1.295877D+00 MO Center= 1.2D+00, 6.0D-01, 2.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 11.421579 12 C s 188 -10.018552 7 C s 247 -5.951912 9 C px 184 -4.435931 7 C s 101 -3.891735 4 C s 391 -3.577657 14 F s 387 3.394772 14 F s 68 -2.774176 3 O s 103 2.279603 4 C py 72 2.221482 3 O s Vector 198 Occ=0.000000D+00 E= 1.308387D+00 MO Center= 5.1D-01, 1.6D-02, -4.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.699432 4 C s 184 7.139051 7 C s 333 6.925327 12 C s 246 -6.546335 9 C s 242 -4.877470 9 C s 188 -3.902365 7 C s 185 3.843410 7 C px 68 -3.003878 3 O s 362 -3.013432 13 F s 180 -2.502093 7 C s Vector 199 Occ=0.000000D+00 E= 1.310314D+00 MO Center= 5.8D-01, 2.9D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.473264 4 C s 246 -5.761650 9 C s 333 -4.365800 12 C s 247 3.975193 9 C px 242 -3.733988 9 C s 189 3.347300 7 C px 416 3.320137 15 F s 188 2.970346 7 C s 275 2.521671 10 F s 97 2.391670 4 C s Vector 200 Occ=0.000000D+00 E= 1.320336D+00 MO Center= -6.1D-02, -1.7D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.683417 2 C s 242 -7.923438 9 C s 97 -4.775818 4 C s 184 4.370179 7 C s 246 3.942792 9 C s 10 -3.616234 1 O s 189 -3.376272 7 C px 43 -3.292479 2 C s 68 3.280204 3 O s 41 3.181118 2 C py Vector 201 Occ=0.000000D+00 E= 1.322437D+00 MO Center= 9.8D-01, 4.2D-01, -2.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 8.435321 9 C s 333 -6.687772 12 C s 188 6.139798 7 C s 101 -6.063033 4 C s 217 -4.834897 8 F s 242 -3.065959 9 C s 213 2.957053 8 F s 358 2.400004 13 F s 329 2.226342 12 C s 186 1.900631 7 C py Vector 202 Occ=0.000000D+00 E= 1.331699D+00 MO Center= 2.6D-01, 6.4D-01, 5.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.048110 9 C s 184 -6.864962 7 C s 39 5.018593 2 C s 43 -4.432217 2 C s 247 -3.666849 9 C px 333 3.123377 12 C s 68 -2.667656 3 O s 185 2.556551 7 C px 98 2.344567 4 C px 238 -2.249056 9 C s Vector 203 Occ=0.000000D+00 E= 1.334941D+00 MO Center= 4.2D-01, 1.9D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.042143 4 C s 333 6.868481 12 C s 246 -6.082759 9 C s 43 -4.384250 2 C s 39 -4.296264 2 C s 387 3.971246 14 F s 184 2.782676 7 C s 185 2.796247 7 C px 332 -2.695994 12 C pz 159 -2.322535 6 F s Vector 204 Occ=0.000000D+00 E= 1.335139D+00 MO Center= -7.9D-02, -2.2D-01, 4.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 3.410777 9 C s 97 -2.899600 4 C s 101 -2.714169 4 C s 438 2.197983 16 H s 68 -2.055040 3 O s 245 1.985890 9 C pz 242 -1.916894 9 C s 416 -1.883544 15 F s 184 -1.758850 7 C s 304 -1.519760 11 F s Vector 205 Occ=0.000000D+00 E= 1.345213D+00 MO Center= 1.2D+00, -3.1D-01, 1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.516832 7 C s 188 -4.014217 7 C s 97 -3.731268 4 C s 43 3.352777 2 C s 333 3.015321 12 C s 247 -2.372556 9 C px 10 2.278475 1 O s 304 2.210358 11 F s 42 2.172782 2 C pz 242 -2.063656 9 C s Vector 206 Occ=0.000000D+00 E= 1.351847D+00 MO Center= 5.5D-01, -2.1D-01, -6.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.579530 2 C s 333 -6.701434 12 C s 188 4.746505 7 C s 358 -4.040075 13 F s 184 2.813737 7 C s 329 2.812827 12 C s 300 2.737957 11 F s 159 2.583511 6 F s 35 -2.355629 2 C s 56 -2.086512 2 C dyy Vector 207 Occ=0.000000D+00 E= 1.357556D+00 MO Center= 4.2D-01, 2.7D-01, -4.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.770970 2 C s 43 -4.510900 2 C s 97 -3.104087 4 C s 101 3.053848 4 C s 35 -2.808411 2 C s 329 -2.750448 12 C s 53 -2.351039 2 C dxx 56 -2.169693 2 C dyy 10 -1.972640 1 O s 213 -1.888282 8 F s Vector 208 Occ=0.000000D+00 E= 1.365713D+00 MO Center= 7.9D-01, 1.2D-01, -3.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.747434 7 C s 101 5.602349 4 C s 333 -5.307547 12 C s 43 -5.248289 2 C s 242 -5.270675 9 C s 247 3.762634 9 C px 39 -3.436751 2 C s 331 -3.052290 12 C py 97 3.002810 4 C s 387 2.702624 14 F s Vector 209 Occ=0.000000D+00 E= 1.369931D+00 MO Center= 1.0D+00, -3.3D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.489828 4 C s 101 -6.411706 4 C s 43 4.239864 2 C s 185 3.213544 7 C px 304 2.908736 11 F s 416 -2.895374 15 F s 330 2.722787 12 C px 329 2.653705 12 C s 188 -2.637280 7 C s 10 2.364359 1 O s Vector 210 Occ=0.000000D+00 E= 1.372732D+00 MO Center= 2.1D-01, -1.1D-01, 3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.454201 2 C s 101 -5.324013 4 C s 43 4.347082 2 C s 246 4.324412 9 C s 333 4.203797 12 C s 247 -3.811199 9 C px 242 3.548050 9 C s 188 -3.019550 7 C s 159 2.688458 6 F s 35 -2.348440 2 C s Vector 211 Occ=0.000000D+00 E= 1.383341D+00 MO Center= -7.6D-01, 2.6D-01, 4.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.127112 4 C s 242 -7.304250 9 C s 246 -7.206876 9 C s 184 5.403272 7 C s 189 5.152250 7 C px 329 3.857719 12 C s 333 -3.591832 12 C s 190 -3.512855 7 C py 43 2.731597 2 C s 188 2.600145 7 C s Vector 212 Occ=0.000000D+00 E= 1.388352D+00 MO Center= 5.9D-01, 1.8D-01, -3.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -15.489236 9 C s 101 14.662501 4 C s 333 8.346977 12 C s 242 7.478324 9 C s 188 -6.343764 7 C s 329 4.965520 12 C s 39 4.285497 2 C s 102 2.978197 4 C px 130 -2.681953 5 F s 247 2.579641 9 C px Vector 213 Occ=0.000000D+00 E= 1.397700D+00 MO Center= -3.1D-01, 5.5D-01, 3.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.453121 4 C s 246 -9.445843 9 C s 242 7.452772 9 C s 39 -6.295324 2 C s 184 4.944065 7 C s 43 -4.798853 2 C s 189 4.398858 7 C px 333 4.358336 12 C s 126 3.460767 5 F s 188 -2.963613 7 C s Vector 214 Occ=0.000000D+00 E= 1.404426D+00 MO Center= -7.1D-01, 7.1D-01, 2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.742095 7 C s 126 4.463107 5 F s 68 4.037108 3 O s 188 -3.505285 7 C s 130 -3.266811 5 F s 185 -2.933030 7 C px 448 2.786878 17 H s 333 2.461231 12 C s 43 2.373538 2 C s 242 2.360375 9 C s Vector 215 Occ=0.000000D+00 E= 1.410483D+00 MO Center= 6.6D-01, -5.3D-02, -4.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.743284 4 C s 246 -9.854654 9 C s 43 -8.715710 2 C s 188 6.373575 7 C s 189 6.063732 7 C px 242 -5.180447 9 C s 329 3.685321 12 C s 248 -3.171036 9 C py 104 -3.006935 4 C pz 39 -2.721015 2 C s Vector 216 Occ=0.000000D+00 E= 1.423923D+00 MO Center= 1.6D-01, 4.3D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.658395 2 C s 329 -6.271435 12 C s 101 -6.030958 4 C s 39 -5.088562 2 C s 191 -4.326534 7 C pz 155 -3.720592 6 F s 97 3.650059 4 C s 188 -3.598786 7 C s 242 -3.576887 9 C s 159 3.096103 6 F s Vector 217 Occ=0.000000D+00 E= 1.439373D+00 MO Center= 8.5D-03, -4.5D-02, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.736619 4 C s 246 -13.044004 9 C s 43 -7.835401 2 C s 39 6.144477 2 C s 184 -4.051261 7 C s 329 -3.849069 12 C s 189 3.664547 7 C px 103 -3.607028 4 C py 275 2.848815 10 F s 97 -2.746043 4 C s Vector 218 Occ=0.000000D+00 E= 1.440289D+00 MO Center= 4.2D-01, -8.7D-02, -2.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.968322 2 C s 242 7.907646 9 C s 246 -7.887522 9 C s 101 5.314693 4 C s 97 -5.152257 4 C s 329 -5.081170 12 C s 188 -4.915485 7 C s 333 3.731487 12 C s 362 3.506902 13 F s 10 -3.277933 1 O s Vector 219 Occ=0.000000D+00 E= 1.461230D+00 MO Center= -2.6D-01, -7.0D-02, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.591619 2 C s 101 6.712613 4 C s 242 6.174867 9 C s 186 5.036002 7 C py 97 -4.689143 4 C s 188 3.823208 7 C s 217 -3.474179 8 F s 99 3.106118 4 C py 213 -2.629268 8 F s 245 -2.555397 9 C pz Vector 220 Occ=0.000000D+00 E= 1.464862D+00 MO Center= -9.4D-01, 5.4D-01, 2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.299125 4 C s 242 15.061994 9 C s 43 -12.868655 2 C s 188 8.033097 7 C s 246 -5.180957 9 C s 304 -5.200763 11 F s 159 -4.618198 6 F s 104 -4.383546 4 C pz 238 -4.174301 9 C s 217 -3.948966 8 F s Vector 221 Occ=0.000000D+00 E= 1.471071D+00 MO Center= 3.2D-01, 1.8D-01, -9.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.655477 7 C s 101 -7.127358 4 C s 43 6.560889 2 C s 246 6.371892 9 C s 329 6.244598 12 C s 39 5.793671 2 C s 180 -4.087912 7 C s 189 -3.814806 7 C px 72 -3.139689 3 O s 203 -3.141177 7 C dzz Vector 222 Occ=0.000000D+00 E= 1.476030D+00 MO Center= -7.6D-01, 2.3D-01, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.159032 4 C s 97 11.619204 4 C s 184 8.784558 7 C s 246 -8.343387 9 C s 188 8.051319 7 C s 329 -7.983470 12 C s 333 -6.009164 12 C s 247 5.702239 9 C px 159 -4.697251 6 F s 126 3.889963 5 F s Vector 223 Occ=0.000000D+00 E= 1.498073D+00 MO Center= -6.7D-01, -1.9D-02, 3.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.210493 4 C s 242 -8.695851 9 C s 43 4.128271 2 C s 188 -3.700874 7 C s 100 3.536428 4 C pz 159 -3.537035 6 F s 238 3.112962 9 C s 275 2.713566 10 F s 304 2.615330 11 F s 256 2.507919 9 C dxx Vector 224 Occ=0.000000D+00 E= 1.504538D+00 MO Center= -8.5D-01, 8.4D-02, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.882566 2 C s 184 -9.719909 7 C s 97 -5.500218 4 C s 100 -4.493172 4 C pz 72 -4.233954 3 O s 35 -3.281015 2 C s 242 2.917420 9 C s 185 2.897744 7 C px 155 2.874364 6 F s 42 2.721360 2 C pz Vector 225 Occ=0.000000D+00 E= 1.515177D+00 MO Center= 2.6D-01, 8.1D-03, -9.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.280350 4 C s 188 -6.484256 7 C s 329 6.212665 12 C s 333 5.765612 12 C s 448 3.950539 17 H s 184 -3.647818 7 C s 101 -3.165989 4 C s 217 2.988945 8 F s 99 -2.945034 4 C py 271 2.880563 10 F s Vector 226 Occ=0.000000D+00 E= 1.522150D+00 MO Center= -2.3D-01, -1.1D-01, -1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 12.654002 12 C s 39 7.596969 2 C s 246 6.426245 9 C s 188 5.260814 7 C s 448 -4.208201 17 H s 184 -3.983909 7 C s 187 -3.742441 7 C pz 42 3.681278 2 C pz 72 -3.273450 3 O s 391 -3.229070 14 F s Vector 227 Occ=0.000000D+00 E= 1.533297D+00 MO Center= 5.4D-01, -5.3D-02, -6.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 17.608625 12 C s 184 -13.486623 7 C s 242 6.125694 9 C s 325 -4.588471 12 C s 391 -4.092400 14 F s 180 3.853180 7 C s 348 -3.841728 12 C dzz 101 3.786274 4 C s 217 3.325393 8 F s 343 -3.183575 12 C dxx Vector 228 Occ=0.000000D+00 E= 1.559320D+00 MO Center= -2.4D-01, 1.2D-01, 3.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.330563 4 C s 329 -10.394692 12 C s 101 8.938943 4 C s 39 -6.638288 2 C s 43 -6.327719 2 C s 242 6.302306 9 C s 188 5.239176 7 C s 246 -3.966789 9 C s 184 -3.734145 7 C s 159 -3.532439 6 F s Vector 229 Occ=0.000000D+00 E= 1.571671D+00 MO Center= 2.0D-01, 1.4D-01, 1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.981866 4 C s 329 -12.709934 12 C s 242 -7.088047 9 C s 101 6.108055 4 C s 246 -6.106862 9 C s 243 4.911359 9 C px 184 4.530445 7 C s 304 4.547719 11 F s 93 -4.021272 4 C s 325 3.738597 12 C s Vector 230 Occ=0.000000D+00 E= 1.588814D+00 MO Center= -2.6D-01, 2.5D-03, 8.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 12.587130 12 C s 242 -7.559286 9 C s 97 7.375269 4 C s 101 6.630647 4 C s 184 5.072196 7 C s 159 -3.211323 6 F s 42 -3.086462 2 C pz 100 3.043699 4 C pz 325 -3.046055 12 C s 246 -2.966499 9 C s Vector 231 Occ=0.000000D+00 E= 1.600332D+00 MO Center= -4.5D-01, -2.3D-01, 3.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 12.603932 12 C s 242 -5.233595 9 C s 300 -4.268252 11 F s 245 3.241179 9 C pz 97 -3.221614 4 C s 155 3.179193 6 F s 244 -3.152073 9 C py 99 3.024095 4 C py 43 -2.809938 2 C s 42 2.793446 2 C pz Vector 232 Occ=0.000000D+00 E= 1.619674D+00 MO Center= -3.6D-01, -2.3D-02, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 17.937061 9 C s 329 -15.221972 12 C s 188 6.229291 7 C s 101 5.882407 4 C s 238 -4.457057 9 C s 43 -4.304490 2 C s 325 4.026200 12 C s 184 -3.995866 7 C s 333 -3.890958 12 C s 304 -3.809278 11 F s Vector 233 Occ=0.000000D+00 E= 1.626520D+00 MO Center= 2.0D-01, 2.0D-01, -1.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 24.803605 4 C s 184 -14.586315 7 C s 329 13.083232 12 C s 242 -8.782282 9 C s 93 -6.347404 4 C s 114 -4.659066 4 C dyy 111 -4.464115 4 C dxx 159 -4.418748 6 F s 101 4.254939 4 C s 116 -4.246983 4 C dzz Vector 234 Occ=0.000000D+00 E= 1.657001D+00 MO Center= -5.3D-01, -1.3D-02, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.939265 7 C s 242 -24.322124 9 C s 97 -16.009215 4 C s 329 13.922128 12 C s 180 -7.266996 7 C s 101 -5.942950 4 C s 238 5.752992 9 C s 203 -5.204376 7 C dzz 304 4.626407 11 F s 201 -4.360929 7 C dyy Vector 235 Occ=0.000000D+00 E= 1.671904D+00 MO Center= -3.2D-01, -9.6D-02, 1.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.254850 4 C s 329 7.011996 12 C s 184 -4.484328 7 C s 213 3.809797 8 F s 358 -3.495222 13 F s 43 3.112362 2 C s 99 -2.627505 4 C py 42 -2.538140 2 C pz 186 -2.531107 7 C py 300 -2.474708 11 F s Vector 236 Occ=0.000000D+00 E= 1.716415D+00 MO Center= -8.2D-01, 4.7D-02, -1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.666662 4 C s 329 -11.786625 12 C s 184 -9.148741 7 C s 42 -5.344680 2 C pz 186 4.942988 7 C py 68 3.970988 3 O s 93 -3.895926 4 C s 245 -3.792096 9 C pz 101 3.578462 4 C s 358 3.325418 13 F s Vector 237 Occ=0.000000D+00 E= 1.727836D+00 MO Center= -1.2D-01, -1.4D-01, 8.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 20.227265 9 C s 97 -14.639384 4 C s 101 -6.299665 4 C s 238 -5.209076 9 C s 93 4.368835 4 C s 246 4.330833 9 C s 159 3.943294 6 F s 261 -3.566270 9 C dzz 256 -3.405580 9 C dxx 275 -3.388251 10 F s Vector 238 Occ=0.000000D+00 E= 1.763036D+00 MO Center= -1.6D+00, -7.2D-01, -1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.456220 4 C s 39 -7.204561 2 C s 101 4.944320 4 C s 329 -3.768468 12 C s 93 -3.487366 4 C s 246 -3.325699 9 C s 184 -3.024636 7 C s 58 2.877129 2 C dzz 116 -2.833284 4 C dzz 35 2.739616 2 C s Vector 239 Occ=0.000000D+00 E= 1.777992D+00 MO Center= -8.9D-01, -4.4D-02, 6.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.891187 4 C s 242 10.390235 9 C s 184 -4.907687 7 C s 188 4.804646 7 C s 93 -4.695694 4 C s 159 -3.676277 6 F s 10 -3.465075 1 O s 186 3.469613 7 C py 333 -3.329662 12 C s 155 -3.130056 6 F s Vector 240 Occ=0.000000D+00 E= 1.878632D+00 MO Center= 1.2D+00, -1.1D-01, -6.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.137377 2 C s 101 -2.057731 4 C s 97 -1.780983 4 C s 184 1.541650 7 C s 188 -1.385973 7 C s 39 1.238678 2 C s 155 -0.987014 6 F s 180 -0.684259 7 C s 376 -0.650095 13 F dyz 246 0.620123 9 C s Vector 241 Occ=0.000000D+00 E= 1.898920D+00 MO Center= -3.4D-01, -2.7D-01, -4.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.110114 9 C s 184 -4.317266 7 C s 39 3.542577 2 C s 243 -1.953463 9 C px 304 -1.639465 11 F s 246 1.543064 9 C s 188 1.499989 7 C s 238 -1.416113 9 C s 56 -1.238301 2 C dyy 130 -1.185135 5 F s Vector 242 Occ=0.000000D+00 E= 1.909397D+00 MO Center= -4.4D-01, -3.0D-01, -5.8D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.832363 9 C s 329 -4.008185 12 C s 188 2.135752 7 C s 333 -2.096007 12 C s 238 -1.984488 9 C s 275 -1.794032 10 F s 256 -1.604767 9 C dxx 184 -1.591180 7 C s 259 -1.581342 9 C dyy 247 1.444394 9 C px Vector 243 Occ=0.000000D+00 E= 1.930204D+00 MO Center= 1.6D+00, 8.2D-02, -7.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.198161 9 C s 184 -2.314274 7 C s 243 -2.188393 9 C px 304 -2.021335 11 F s 39 1.799365 2 C s 300 -1.506206 11 F s 188 1.470642 7 C s 244 -1.225223 9 C py 245 -1.131388 9 C pz 238 -1.110695 9 C s Vector 244 Occ=0.000000D+00 E= 1.949011D+00 MO Center= 1.3D-01, -9.5D-02, -1.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.023341 9 C s 43 -2.952520 2 C s 97 -2.672340 4 C s 101 1.990536 4 C s 245 1.770814 9 C pz 271 -1.745222 10 F s 244 -1.700847 9 C py 246 -1.508480 9 C s 300 -1.505427 11 F s 68 1.357279 3 O s Vector 245 Occ=0.000000D+00 E= 1.958973D+00 MO Center= 1.2D+00, 7.0D-02, -3.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.983076 4 C s 39 -3.698026 2 C s 242 -3.607442 9 C s 101 2.872807 4 C s 329 -2.848355 12 C s 243 2.316414 9 C px 246 -1.853870 9 C s 332 -1.606612 12 C pz 93 -1.567775 4 C s 99 -1.529464 4 C py Vector 246 Occ=0.000000D+00 E= 1.971921D+00 MO Center= 3.7D-01, -3.0D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.152128 7 C s 242 -6.269449 9 C s 97 -5.897124 4 C s 329 2.833339 12 C s 246 2.353189 9 C s 186 -2.324337 7 C py 243 2.119293 9 C px 101 -1.978993 4 C s 304 1.559221 11 F s 245 1.541378 9 C pz Vector 247 Occ=0.000000D+00 E= 1.976412D+00 MO Center= 7.4D-01, 9.9D-02, -9.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.728482 4 C s 243 2.035391 9 C px 184 1.965387 7 C s 43 -1.739678 2 C s 188 1.562197 7 C s 329 -1.514451 12 C s 186 -1.399812 7 C py 187 -1.347799 7 C pz 246 -1.333525 9 C s 68 -1.317899 3 O s Vector 248 Occ=0.000000D+00 E= 1.980660D+00 MO Center= 8.0D-01, -4.4D-02, -1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.463005 9 C s 246 -2.205732 9 C s 300 -2.057401 11 F s 217 1.911241 8 F s 331 1.815826 12 C py 244 -1.706687 9 C py 185 -1.685568 7 C px 188 -1.544980 7 C s 43 1.459213 2 C s 329 1.379586 12 C s Vector 249 Occ=0.000000D+00 E= 2.014702D+00 MO Center= 2.9D-01, 7.1D-02, -3.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.066221 9 C s 97 -3.064402 4 C s 238 -1.994364 9 C s 304 -1.932745 11 F s 246 1.764255 9 C s 188 1.620304 7 C s 39 1.548676 2 C s 68 -1.550562 3 O s 99 1.343512 4 C py 256 -1.328167 9 C dxx Vector 250 Occ=0.000000D+00 E= 2.019611D+00 MO Center= 1.1D+00, -2.0D-01, -7.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 4.384028 12 C s 39 3.241359 2 C s 97 -3.053613 4 C s 185 -1.563974 7 C px 188 1.561401 7 C s 333 -1.546197 12 C s 213 1.317609 8 F s 330 -1.264878 12 C px 243 -1.184331 9 C px 100 1.175000 4 C pz Vector 251 Occ=0.000000D+00 E= 2.025516D+00 MO Center= 2.8D-01, -6.2D-02, -9.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.226460 9 C s 329 -5.707968 12 C s 39 -3.355634 2 C s 97 3.279304 4 C s 184 -1.874708 7 C s 43 -1.780829 2 C s 238 -1.760689 9 C s 325 1.501584 12 C s 259 -1.276526 9 C dyy 126 -1.243021 5 F s Vector 252 Occ=0.000000D+00 E= 2.045247D+00 MO Center= -2.8D-01, 1.2D-01, 3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.584215 4 C s 329 6.399971 12 C s 242 -3.038067 9 C s 188 2.953711 7 C s 333 -2.597832 12 C s 101 2.331798 4 C s 330 -2.154658 12 C px 247 2.143136 9 C px 245 1.966674 9 C pz 155 -1.879396 6 F s Vector 253 Occ=0.000000D+00 E= 2.062287D+00 MO Center= -6.4D-01, 2.6D-01, 2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.347911 9 C s 184 3.617886 7 C s 39 -3.534782 2 C s 333 -2.142185 12 C s 97 -1.868568 4 C s 186 1.558654 7 C py 35 1.544387 2 C s 275 -1.511045 10 F s 58 1.430745 2 C dzz 329 -1.435379 12 C s Vector 254 Occ=0.000000D+00 E= 2.069796D+00 MO Center= -5.9D-01, 2.0D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.054373 4 C s 329 -5.528038 12 C s 68 3.811187 3 O s 333 3.502306 12 C s 188 -3.371882 7 C s 245 -3.354207 9 C pz 184 -3.142268 7 C s 437 -2.832670 16 H s 99 -2.191587 4 C py 159 -1.929309 6 F s Vector 255 Occ=0.000000D+00 E= 2.097023D+00 MO Center= -5.8D-02, 3.1D-01, -3.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.778224 9 C s 329 -6.142221 12 C s 97 4.681345 4 C s 185 3.452682 7 C px 68 -2.549910 3 O s 245 -2.515698 9 C pz 330 2.443874 12 C px 186 2.343442 7 C py 238 -2.284424 9 C s 101 2.220146 4 C s Vector 256 Occ=0.000000D+00 E= 2.123227D+00 MO Center= -7.3D-01, 4.0D-01, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.016508 7 C s 242 -6.830908 9 C s 101 4.025456 4 C s 246 -3.243998 9 C s 97 -2.759893 4 C s 180 -2.404750 7 C s 329 -1.948906 12 C s 437 1.949833 16 H s 217 -1.833428 8 F s 100 1.761519 4 C pz Vector 257 Occ=0.000000D+00 E= 2.142066D+00 MO Center= 1.3D-01, 7.8D-02, 7.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.214572 9 C s 329 3.361765 12 C s 238 -2.896870 9 C s 304 -2.541359 11 F s 99 -2.182311 4 C py 185 -2.089088 7 C px 259 -1.766294 9 C dyy 256 -1.619955 9 C dxx 261 -1.599687 9 C dzz 42 -1.304610 2 C pz Vector 258 Occ=0.000000D+00 E= 2.155614D+00 MO Center= -3.0D-01, 4.8D-02, 3.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.650606 9 C s 184 -3.218709 7 C s 187 -2.373030 7 C pz 98 1.993579 4 C px 246 1.646640 9 C s 41 1.591733 2 C py 437 1.572516 16 H s 68 1.532411 3 O s 71 -1.508734 3 O pz 188 1.500348 7 C s Vector 259 Occ=0.000000D+00 E= 2.177203D+00 MO Center= 3.8D-01, -2.5D-01, 1.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.641940 7 C s 242 -6.329312 9 C s 246 3.185102 9 C s 180 -3.149556 7 C s 68 2.622404 3 O s 101 -2.430099 4 C s 329 -2.279419 12 C s 43 2.238785 2 C s 185 2.248109 7 C px 243 2.223325 9 C px Vector 260 Occ=0.000000D+00 E= 2.199117D+00 MO Center= 4.6D-01, 1.7D-01, 2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.323351 4 C s 329 3.224274 12 C s 68 3.120358 3 O s 242 -2.732734 9 C s 188 2.350599 7 C s 244 -2.166694 9 C py 246 2.164773 9 C s 333 -2.103615 12 C s 304 -1.933769 11 F s 42 -1.675264 2 C pz Vector 261 Occ=0.000000D+00 E= 2.213463D+00 MO Center= -9.0D-01, 5.8D-01, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.772831 9 C s 184 4.305008 7 C s 68 -3.937996 3 O s 43 -2.675593 2 C s 39 2.538575 2 C s 213 -2.159839 8 F s 57 -2.108486 2 C dyz 187 1.981335 7 C pz 180 -1.773257 7 C s 203 -1.774128 7 C dzz Vector 262 Occ=0.000000D+00 E= 2.240172D+00 MO Center= -5.1D-01, -1.5D-01, 1.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.349701 3 O s 242 6.370926 9 C s 184 -5.668914 7 C s 43 3.064562 2 C s 101 -2.505445 4 C s 42 -2.426231 2 C pz 70 2.136229 3 O py 41 2.019815 2 C py 39 -1.881897 2 C s 57 1.873820 2 C dyz Vector 263 Occ=0.000000D+00 E= 2.293216D+00 MO Center= -7.4D-02, -3.4D-01, 5.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.525809 4 C s 68 -4.276668 3 O s 184 -4.196823 7 C s 43 -3.491330 2 C s 101 2.966883 4 C s 180 1.971710 7 C s 329 -1.980168 12 C s 187 -1.885689 7 C pz 35 1.848006 2 C s 98 1.795717 4 C px Vector 264 Occ=0.000000D+00 E= 2.312889D+00 MO Center= -1.0D+00, -7.9D-01, 5.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.481451 3 O s 437 -4.941981 16 H s 43 4.304102 2 C s 71 2.939050 3 O pz 42 -2.714542 2 C pz 97 2.300239 4 C s 14 -2.288223 1 O s 70 2.100635 3 O py 99 -2.066268 4 C py 445 2.018749 16 H pz Vector 265 Occ=0.000000D+00 E= 2.323656D+00 MO Center= 4.6D-01, -4.2D-01, 8.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.150347 3 O s 437 -3.245487 16 H s 242 2.138818 9 C s 43 1.989909 2 C s 71 1.928630 3 O pz 99 -1.922775 4 C py 42 -1.745512 2 C pz 39 -1.562385 2 C s 70 1.556876 3 O py 445 1.327115 16 H pz Vector 266 Occ=0.000000D+00 E= 2.363859D+00 MO Center= 5.8D-01, 1.8D-01, 5.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.867519 7 C s 242 3.605410 9 C s 39 -1.741811 2 C s 97 -1.518151 4 C s 331 -1.503088 12 C py 180 -1.494191 7 C s 243 1.257667 9 C px 238 -1.199927 9 C s 101 -1.133223 4 C s 271 -1.123095 10 F s Vector 267 Occ=0.000000D+00 E= 2.382772D+00 MO Center= 8.7D-02, 3.6D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.424383 1 O s 329 2.411817 12 C s 43 -1.827186 2 C s 98 1.804929 4 C px 159 -1.747841 6 F s 100 1.672023 4 C pz 42 1.548007 2 C pz 101 1.489047 4 C s 14 1.474530 1 O s 13 1.445365 1 O pz Vector 268 Occ=0.000000D+00 E= 2.415312D+00 MO Center= -5.1D-01, 1.2D-01, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.677652 4 C s 10 -5.099017 1 O s 184 -3.547185 7 C s 101 3.368861 4 C s 42 -3.145217 2 C pz 188 2.685640 7 C s 13 -2.440285 1 O pz 43 -2.375449 2 C s 93 -2.097427 4 C s 242 -1.913108 9 C s Vector 269 Occ=0.000000D+00 E= 2.441539D+00 MO Center= 3.7D-01, 2.0D-01, -1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.463178 9 C s 304 -3.306470 11 F s 244 -2.597035 9 C py 331 -2.544622 12 C py 245 -2.429882 9 C pz 275 2.234746 10 F s 387 2.211481 14 F s 300 -2.145834 11 F s 243 -2.098642 9 C px 391 2.063857 14 F s Vector 270 Occ=0.000000D+00 E= 2.453508D+00 MO Center= -1.4D-01, 1.6D-01, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.848443 7 C s 43 3.813388 2 C s 242 -2.888447 9 C s 10 2.375944 1 O s 101 -2.374894 4 C s 329 2.318168 12 C s 188 -1.962275 7 C s 271 1.412177 10 F s 244 -1.364156 9 C py 217 1.257856 8 F s Vector 271 Occ=0.000000D+00 E= 2.456748D+00 MO Center= -1.2D+00, 7.5D-02, 7.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.023135 1 O s 97 -3.961275 4 C s 188 -3.666690 7 C s 42 3.341981 2 C pz 101 -2.954194 4 C s 13 2.869695 1 O pz 130 2.620565 5 F s 43 2.479786 2 C s 333 2.246212 12 C s 58 -2.201225 2 C dzz Vector 272 Occ=0.000000D+00 E= 2.489605D+00 MO Center= 1.4D+00, 8.7D-03, -5.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 3.512370 12 C py 416 3.252970 15 F s 188 -3.016579 7 C s 333 2.932247 12 C s 420 2.548405 15 F s 330 -2.431327 12 C px 332 -2.346256 12 C pz 358 -2.288098 13 F s 184 -2.230072 7 C s 344 2.027018 12 C dxy Vector 273 Occ=0.000000D+00 E= 2.508634D+00 MO Center= -8.9D-01, -2.6D-01, 6.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.363519 1 O s 101 -4.350909 4 C s 242 -4.106040 9 C s 184 3.765956 7 C s 42 3.458833 2 C pz 97 -3.285103 4 C s 188 -2.815027 7 C s 244 -2.694459 9 C py 14 2.679483 1 O s 246 2.275503 9 C s Vector 274 Occ=0.000000D+00 E= 2.512071D+00 MO Center= 9.4D-01, -4.1D-02, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.578752 9 C s 243 2.441650 9 C px 39 2.048882 2 C s 43 1.934302 2 C s 42 1.912519 2 C pz 99 1.739790 4 C py 345 1.717329 12 C dxz 10 1.570203 1 O s 97 -1.547075 4 C s 100 -1.368881 4 C pz Vector 275 Occ=0.000000D+00 E= 2.520416D+00 MO Center= -6.6D-01, -4.3D-01, 1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.527866 4 C s 184 -4.082742 7 C s 42 -3.562278 2 C pz 39 -3.343721 2 C s 99 -3.072824 4 C py 68 3.011262 3 O s 101 2.818881 4 C s 43 -2.358578 2 C s 437 -2.171947 16 H s 244 2.091991 9 C py Vector 276 Occ=0.000000D+00 E= 2.532692D+00 MO Center= 9.2D-01, 6.0D-02, -2.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.707246 7 C s 97 -2.870339 4 C s 245 2.146446 9 C pz 271 -2.143485 10 F s 358 -1.896723 13 F s 447 1.645854 17 H s 68 1.618788 3 O s 332 -1.621101 12 C pz 10 1.592811 1 O s 275 -1.574514 10 F s Vector 277 Occ=0.000000D+00 E= 2.547774D+00 MO Center= 5.6D-01, 1.6D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.780572 9 C s 184 -4.651768 7 C s 97 3.830517 4 C s 186 3.078060 7 C py 68 2.810668 3 O s 245 -2.594698 9 C pz 101 2.494925 4 C s 99 -2.402145 4 C py 180 2.044811 7 C s 331 1.868785 12 C py Vector 278 Occ=0.000000D+00 E= 2.556088D+00 MO Center= -1.1D+00, 2.2D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.775227 9 C s 10 4.420597 1 O s 97 -3.681998 4 C s 42 3.458266 2 C pz 329 -3.305500 12 C s 99 3.078165 4 C py 184 -2.844821 7 C s 186 2.591934 7 C py 14 2.574087 1 O s 126 -2.482967 5 F s Vector 279 Occ=0.000000D+00 E= 2.596953D+00 MO Center= -1.3D+00, 2.9D-01, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.431099 4 C s 242 -4.197495 9 C s 93 -2.150541 4 C s 112 2.066009 4 C dxy 126 2.041096 5 F s 100 -2.015674 4 C pz 99 -1.996662 4 C py 113 -1.969909 4 C dxz 184 -1.848886 7 C s 10 -1.705371 1 O s Vector 280 Occ=0.000000D+00 E= 2.636484D+00 MO Center= 1.5D-01, -1.6D-01, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -5.523537 12 C s 242 5.061887 9 C s 184 -3.616089 7 C s 238 -2.509540 9 C s 246 -2.346976 9 C s 72 -2.267555 3 O s 101 2.164861 4 C s 259 -2.059860 9 C dyy 97 2.022374 4 C s 300 2.016686 11 F s Vector 281 Occ=0.000000D+00 E= 2.678168D+00 MO Center= -3.0D-01, -3.0D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.022948 9 C s 184 3.796147 7 C s 101 3.049767 4 C s 188 3.011006 7 C s 333 -2.963775 12 C s 39 2.609711 2 C s 10 -2.370023 1 O s 247 2.244863 9 C px 387 1.988177 14 F s 329 1.870521 12 C s Vector 282 Occ=0.000000D+00 E= 2.692067D+00 MO Center= 9.4D-01, -6.3D-03, -3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.900182 9 C s 101 2.726594 4 C s 246 -2.513836 9 C s 333 2.318089 12 C s 325 2.305239 12 C s 329 -2.111508 12 C s 416 -1.956896 15 F s 345 1.834030 12 C dxz 358 -1.840666 13 F s 330 1.622350 12 C px Vector 283 Occ=0.000000D+00 E= 2.728396D+00 MO Center= -9.5D-01, -2.6D-02, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.119703 7 C s 242 -4.588123 9 C s 245 3.742593 9 C pz 97 -3.175113 4 C s 186 -3.147321 7 C py 213 2.347679 8 F s 304 2.302108 11 F s 271 -2.288981 10 F s 201 -2.055796 7 C dyy 329 2.008845 12 C s Vector 284 Occ=0.000000D+00 E= 2.790984D+00 MO Center= -1.1D-01, -4.6D-02, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.879430 9 C s 329 -3.794620 12 C s 271 2.541774 10 F s 258 -2.073794 9 C dxz 245 -1.976766 9 C pz 358 -1.957152 13 F s 155 -1.870252 6 F s 238 -1.798773 9 C s 261 -1.750686 9 C dzz 116 1.724824 4 C dzz Vector 285 Occ=0.000000D+00 E= 2.823390D+00 MO Center= -6.3D-02, 2.0D-02, 3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.280903 9 C s 184 -3.421566 7 C s 39 2.179718 2 C s 97 -2.189689 4 C s 57 -1.903422 2 C dyz 199 1.861423 7 C dxy 344 1.819069 12 C dxy 257 -1.728828 9 C dxy 115 -1.706236 4 C dyz 260 -1.685218 9 C dyz Vector 286 Occ=0.000000D+00 E= 2.876161D+00 MO Center= -1.2D+00, -6.5D-02, 2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.213571 7 C s 97 -1.932474 4 C s 43 -1.654867 2 C s 329 -1.618285 12 C s 242 1.483562 9 C s 159 1.303347 6 F s 199 1.249044 7 C dxy 243 1.185974 9 C px 185 -1.136525 7 C px 36 1.122957 2 C px Vector 287 Occ=0.000000D+00 E= 2.912784D+00 MO Center= 5.7D-01, -1.2D-01, -4.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.730454 2 C s 243 2.137858 9 C px 184 2.086726 7 C s 246 -2.096976 9 C s 329 -1.935889 12 C s 188 -1.887739 7 C s 260 1.734155 9 C dyz 68 1.597094 3 O s 185 -1.556197 7 C px 416 -1.516139 15 F s Vector 288 Occ=0.000000D+00 E= 2.952023D+00 MO Center= -9.7D-01, -5.7D-03, -8.1D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.340216 3 O s 97 4.154282 4 C s 447 -3.384118 17 H s 43 3.239559 2 C s 242 -2.426690 9 C s 10 2.413653 1 O s 72 -2.149522 3 O s 187 -2.128001 7 C pz 39 -1.807604 2 C s 184 1.741886 7 C s Vector 289 Occ=0.000000D+00 E= 2.975268D+00 MO Center= -8.0D-01, 2.7D-01, -2.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.036316 7 C s 447 -4.855484 17 H s 187 -4.060438 7 C pz 242 -3.681335 9 C s 68 -3.179497 3 O s 97 2.921463 4 C s 93 -1.803768 4 C s 186 -1.697910 7 C py 188 -1.634630 7 C s 213 1.640334 8 F s Vector 290 Occ=0.000000D+00 E= 3.024165D+00 MO Center= 1.1D+00, -7.4D-02, -5.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.941062 7 C s 39 1.826752 2 C s 300 -1.545725 11 F s 257 1.523001 9 C dxy 245 -1.476391 9 C pz 333 1.457825 12 C s 271 1.403166 10 F s 244 -1.293893 9 C py 347 -1.281983 12 C dyz 261 -1.236736 9 C dzz Vector 291 Occ=0.000000D+00 E= 3.046717D+00 MO Center= 6.7D-01, -5.7D-02, -6.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.198456 4 C s 184 -4.016769 7 C s 101 3.819010 4 C s 43 -3.147503 2 C s 10 -2.867798 1 O s 188 2.569442 7 C s 242 2.067205 9 C s 243 -2.014149 9 C px 246 -1.853451 9 C s 68 1.750007 3 O s Vector 292 Occ=0.000000D+00 E= 3.082173D+00 MO Center= -1.8D+00, -6.6D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.149700 1 O s 68 -6.550794 3 O s 97 -3.394652 4 C s 42 2.989369 2 C pz 188 2.956213 7 C s 72 2.677017 3 O s 99 2.653786 4 C py 246 2.591353 9 C s 333 -2.540905 12 C s 24 -1.826355 1 O dxx Vector 293 Occ=0.000000D+00 E= 3.111549D+00 MO Center= -1.6D+00, -7.9D-01, -7.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.652386 2 C s 68 5.040923 3 O s 10 4.788373 1 O s 72 -3.950262 3 O s 101 -3.882674 4 C s 14 -3.174153 1 O s 333 -3.115328 12 C s 39 2.987216 2 C s 97 -2.703217 4 C s 242 1.829145 9 C s Vector 294 Occ=0.000000D+00 E= 3.155420D+00 MO Center= -1.1D+00, 1.0D-02, -1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.041353 1 O s 101 -5.429403 4 C s 43 5.251464 2 C s 188 -3.783593 7 C s 39 -3.686835 2 C s 184 -3.017228 7 C s 42 2.859479 2 C pz 97 2.572349 4 C s 100 -1.914380 4 C pz 242 -1.838734 9 C s Vector 295 Occ=0.000000D+00 E= 3.184537D+00 MO Center= -6.4D-02, -5.3D-02, -3.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.716263 7 C s 43 3.841183 2 C s 242 -3.360778 9 C s 68 2.974122 3 O s 39 -2.844397 2 C s 10 2.751530 1 O s 416 -1.917977 15 F s 300 -1.571700 11 F s 72 -1.529901 3 O s 246 -1.534442 9 C s Vector 296 Occ=0.000000D+00 E= 3.234218D+00 MO Center= -3.3D-01, -4.4D-02, -5.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.511222 7 C s 39 2.335766 2 C s 242 -2.106034 9 C s 271 -2.024083 10 F s 97 -1.864613 4 C s 387 -1.580156 14 F s 358 -1.386965 13 F s 245 1.377653 9 C pz 68 1.325248 3 O s 188 1.327787 7 C s Vector 297 Occ=0.000000D+00 E= 3.266502D+00 MO Center= 1.7D-01, -1.3D-01, -1.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.312319 1 O s 246 2.109567 9 C s 101 -2.035402 4 C s 39 -1.979694 2 C s 97 1.901822 4 C s 244 -1.763790 9 C py 300 -1.771398 11 F s 184 -1.521140 7 C s 126 1.481032 5 F s 100 -1.353720 4 C pz Vector 298 Occ=0.000000D+00 E= 3.285246D+00 MO Center= -3.8D-01, -2.5D-01, -2.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.678662 7 C s 97 -2.625120 4 C s 242 -2.488690 9 C s 186 -2.212223 7 C py 98 -1.275301 4 C px 329 1.235865 12 C s 68 -1.108012 3 O s 49 -1.081526 2 C dxz 188 0.989734 7 C s 93 0.970942 4 C s Vector 299 Occ=0.000000D+00 E= 3.322249D+00 MO Center= 2.8D-01, -2.3D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.731943 7 C s 97 -3.407275 4 C s 98 -2.022378 4 C px 245 1.633298 9 C pz 186 -1.445804 7 C py 330 -1.375589 12 C px 188 1.334466 7 C s 347 1.308214 12 C dyz 68 -1.152777 3 O s 333 -1.140792 12 C s Vector 300 Occ=0.000000D+00 E= 3.330299D+00 MO Center= -4.0D-01, -2.2D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.273574 3 O s 416 1.886401 15 F s 242 -1.819690 9 C s 43 1.636584 2 C s 243 1.601366 9 C px 331 1.521747 12 C py 184 1.436999 7 C s 344 1.430017 12 C dxy 112 -1.320528 4 C dxy 186 -1.277902 7 C py Vector 301 Occ=0.000000D+00 E= 3.352763D+00 MO Center= 4.8D-01, 5.8D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.058319 7 C s 97 1.993099 4 C s 180 1.831139 7 C s 68 1.811784 3 O s 447 -1.637628 17 H s 155 -1.321925 6 F s 10 -1.166726 1 O s 343 -1.138999 12 C dxx 201 1.108526 7 C dyy 100 1.026748 4 C pz Vector 302 Occ=0.000000D+00 E= 3.387015D+00 MO Center= -5.7D-01, -2.0D-01, -4.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.328830 3 O s 184 -2.892975 7 C s 10 -2.506590 1 O s 271 -1.861672 10 F s 387 -1.707596 14 F s 99 1.601961 4 C py 126 -1.606563 5 F s 242 1.604506 9 C s 112 -1.514293 4 C dxy 42 -1.422737 2 C pz Vector 303 Occ=0.000000D+00 E= 3.393733D+00 MO Center= 4.2D-01, -1.4D-02, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.580070 2 C s 97 -4.597750 4 C s 101 -2.943055 4 C s 329 2.768034 12 C s 43 2.214336 2 C s 347 1.867923 12 C dyz 243 -1.631618 9 C px 332 1.542982 12 C pz 185 -1.510950 7 C px 246 1.481691 9 C s Vector 304 Occ=0.000000D+00 E= 3.410413D+00 MO Center= -3.3D-01, -1.7D-02, 3.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.044873 2 C s 245 -2.629332 9 C pz 242 2.205893 9 C s 98 1.992990 4 C px 332 -1.875928 12 C pz 43 1.855800 2 C s 258 -1.849232 9 C dxz 101 -1.799368 4 C s 329 -1.757053 12 C s 99 1.684463 4 C py Vector 305 Occ=0.000000D+00 E= 3.430087D+00 MO Center= 1.2D+00, -1.8D-01, -7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.255296 3 O s 333 -3.003607 12 C s 43 2.431810 2 C s 330 -2.406449 12 C px 101 -2.288309 4 C s 345 -2.275556 12 C dxz 246 2.192241 9 C s 332 2.121769 12 C pz 243 -2.062473 9 C px 329 2.055253 12 C s Vector 306 Occ=0.000000D+00 E= 3.439546D+00 MO Center= -5.7D-01, -7.5D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.956391 3 O s 10 -3.200247 1 O s 42 -2.913209 2 C pz 99 -2.471411 4 C py 98 -2.241062 4 C px 57 2.055649 2 C dyz 97 1.992536 4 C s 242 -1.979996 9 C s 113 1.878186 4 C dxz 187 1.734528 7 C pz Vector 307 Occ=0.000000D+00 E= 3.456592D+00 MO Center= 1.9D-02, -6.8D-02, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.923796 2 C s 43 -3.043954 2 C s 100 2.582881 4 C pz 188 2.236746 7 C s 10 -2.199666 1 O s 330 -2.100946 12 C px 41 1.995642 2 C py 245 1.962117 9 C pz 329 1.828410 12 C s 99 1.818958 4 C py Vector 308 Occ=0.000000D+00 E= 3.482598D+00 MO Center= -1.1D+00, 1.3D-01, 2.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.875572 4 C s 68 4.376054 3 O s 10 -3.781521 1 O s 101 3.328862 4 C s 43 -2.890885 2 C s 42 -2.834754 2 C pz 184 2.829538 7 C s 185 2.803015 7 C px 188 2.752110 7 C s 99 -2.405852 4 C py Vector 309 Occ=0.000000D+00 E= 3.503220D+00 MO Center= 5.0D-02, 7.8D-03, -2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.352075 7 C s 39 3.718762 2 C s 447 -2.834125 17 H s 97 -2.787029 4 C s 344 2.162667 12 C dxy 243 2.092421 9 C px 101 2.053863 4 C s 100 1.812416 4 C pz 300 1.795094 11 F s 186 -1.656780 7 C py Vector 310 Occ=0.000000D+00 E= 3.504421D+00 MO Center= -2.5D-01, 2.1D-01, -8.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.932237 4 C s 68 2.430006 3 O s 244 2.357912 9 C py 447 -2.269936 17 H s 185 -1.968760 7 C px 98 -1.906816 4 C px 39 -1.768259 2 C s 43 1.656981 2 C s 10 -1.645648 1 O s 344 1.600020 12 C dxy Vector 311 Occ=0.000000D+00 E= 3.546508D+00 MO Center= -4.5D-01, -2.3D-01, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.707851 1 O s 39 -2.647212 2 C s 68 -2.328185 3 O s 97 1.999611 4 C s 260 -1.967643 9 C dyz 98 1.858623 4 C px 200 1.830058 7 C dxz 185 1.649217 7 C px 38 1.587849 2 C pz 447 -1.489159 17 H s Vector 312 Occ=0.000000D+00 E= 3.551318D+00 MO Center= -9.1D-01, 3.1D-01, 1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.885882 2 C s 115 1.894488 4 C dyz 101 -1.603637 4 C s 447 -1.519376 17 H s 243 -1.448577 9 C px 202 -1.399106 7 C dyz 242 1.204286 9 C s 72 -1.179121 3 O s 185 -1.140967 7 C px 245 -1.086374 9 C pz Vector 313 Occ=0.000000D+00 E= 3.600612D+00 MO Center= -3.9D-02, 5.4D-02, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 3.618223 9 C px 184 2.997824 7 C s 242 -2.777740 9 C s 39 -2.619273 2 C s 257 2.559204 9 C dxy 68 2.468488 3 O s 198 2.258252 7 C dxx 246 -2.184371 9 C s 113 2.156276 4 C dxz 186 -2.082181 7 C py Vector 314 Occ=0.000000D+00 E= 3.605798D+00 MO Center= -6.4D-01, 2.9D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.146607 4 C dyz 199 -2.122084 7 C dxy 184 -1.736050 7 C s 185 1.483645 7 C px 43 -1.474903 2 C s 41 -1.462754 2 C py 100 -1.433170 4 C pz 238 -1.394396 9 C s 244 -1.382517 9 C py 260 1.285060 9 C dyz Vector 315 Occ=0.000000D+00 E= 3.610552D+00 MO Center= -3.7D-01, 1.4D-01, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.336725 2 C s 112 2.303040 4 C dxy 258 2.159881 9 C dxz 333 -2.095693 12 C s 447 2.031820 17 H s 10 1.887452 1 O s 126 1.787840 5 F s 202 -1.765452 7 C dyz 213 1.765167 8 F s 115 -1.528612 4 C dyz Vector 316 Occ=0.000000D+00 E= 3.619523D+00 MO Center= -4.9D-03, 1.7D-01, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 -3.818715 7 C pz 43 3.581759 2 C s 447 -3.340057 17 H s 97 2.750472 4 C s 183 -2.296598 7 C pz 448 -2.242446 17 H s 213 2.076030 8 F s 184 -2.048568 7 C s 257 -2.021166 9 C dxy 333 -1.972030 12 C s Vector 317 Occ=0.000000D+00 E= 3.661010D+00 MO Center= -4.5D-01, 1.3D-01, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.189029 9 C s 243 -2.958294 9 C px 97 -2.551245 4 C s 10 -2.538332 1 O s 43 -2.512447 2 C s 39 2.347513 2 C s 184 -1.837472 7 C s 186 1.691259 7 C py 198 1.664296 7 C dxx 42 -1.623769 2 C pz Vector 318 Occ=0.000000D+00 E= 3.705038D+00 MO Center= -1.4D+00, -5.1D-01, 9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.692871 7 C s 242 2.537567 9 C s 39 2.464636 2 C s 243 -2.311487 9 C px 97 -2.102168 4 C s 203 2.055707 7 C dzz 300 -1.924512 11 F s 68 -1.768984 3 O s 112 -1.747747 4 C dxy 99 1.592743 4 C py Vector 319 Occ=0.000000D+00 E= 3.723501D+00 MO Center= -1.2D+00, -8.5D-02, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.778883 2 C s 184 -4.108340 7 C s 101 -4.016747 4 C s 242 2.833723 9 C s 126 -2.627239 5 F s 246 2.625727 9 C s 155 2.480534 6 F s 68 -2.182669 3 O s 300 -2.161348 11 F s 100 -2.146985 4 C pz Vector 320 Occ=0.000000D+00 E= 3.730615D+00 MO Center= -1.2D+00, -3.6D-01, 5.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.253239 7 C s 246 -1.818774 9 C s 213 -1.797530 8 F s 203 -1.546611 7 C dzz 329 1.438899 12 C s 39 -1.349175 2 C s 187 1.354867 7 C pz 243 1.285557 9 C px 68 1.276160 3 O s 447 1.269284 17 H s Vector 321 Occ=0.000000D+00 E= 3.780615D+00 MO Center= -6.8D-01, -1.2D-01, 1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.018484 4 C s 242 -4.006411 9 C s 39 -2.924470 2 C s 101 -2.245076 4 C s 416 -2.213102 15 F s 186 -2.179169 7 C py 202 -2.184770 7 C dyz 246 2.142309 9 C s 42 -2.068443 2 C pz 68 2.053291 3 O s Vector 322 Occ=0.000000D+00 E= 3.857098D+00 MO Center= 2.2D-01, 2.7D-01, -1.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.311011 7 C s 387 -2.706910 14 F s 200 -2.590391 7 C dxz 271 -2.189682 10 F s 99 -2.175560 4 C py 245 2.137094 9 C pz 10 -1.934199 1 O s 329 -1.788061 12 C s 68 1.757770 3 O s 42 -1.692933 2 C pz Vector 323 Occ=0.000000D+00 E= 3.896621D+00 MO Center= 1.4D-01, 2.9D-01, -3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.029490 13 F s 387 -3.571366 14 F s 155 -3.207683 6 F s 126 1.811813 5 F s 362 -1.809004 13 F s 271 1.751094 10 F s 184 -1.626602 7 C s 97 1.602568 4 C s 329 1.464249 12 C s 99 -1.247566 4 C py Vector 324 Occ=0.000000D+00 E= 3.917630D+00 MO Center= 2.9D-01, -2.2D-01, -4.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.581030 13 F s 416 -4.675403 15 F s 188 2.546730 7 C s 184 2.210345 7 C s 242 -2.161579 9 C s 333 -1.971733 12 C s 101 1.757308 4 C s 361 1.695093 13 F pz 112 -1.662099 4 C dxy 332 1.589910 12 C pz Vector 325 Occ=0.000000D+00 E= 3.938640D+00 MO Center= 8.1D-01, 1.4D-01, -3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 5.122787 14 F s 416 -3.869734 15 F s 101 3.777205 4 C s 300 -3.774564 11 F s 126 3.102247 5 F s 246 -2.854805 9 C s 242 2.597605 9 C s 39 2.268324 2 C s 184 -2.152557 7 C s 213 1.783336 8 F s Vector 326 Occ=0.000000D+00 E= 3.991836D+00 MO Center= 1.8D-01, 5.1D-02, 1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.835885 6 F s 271 3.960911 10 F s 300 -3.815418 11 F s 387 -3.611311 14 F s 184 -2.841349 7 C s 416 2.758850 15 F s 246 -2.654222 9 C s 186 2.570610 7 C py 101 2.277861 4 C s 213 -2.102396 8 F s Vector 327 Occ=0.000000D+00 E= 4.006243D+00 MO Center= 6.5D-01, 5.0D-02, -7.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.316324 15 F s 101 5.027158 4 C s 213 3.697921 8 F s 246 -3.479020 9 C s 126 3.185755 5 F s 184 -2.664433 7 C s 155 -2.061351 6 F s 39 1.902330 2 C s 97 -1.615610 4 C s 242 1.574491 9 C s Vector 328 Occ=0.000000D+00 E= 4.036984D+00 MO Center= -5.2D-02, 3.0D-01, -1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.278356 5 F s 358 -4.168293 13 F s 271 3.193010 10 F s 101 2.766412 4 C s 246 -2.708355 9 C s 213 -2.648812 8 F s 387 -2.417632 14 F s 329 1.695182 12 C s 245 -1.676782 9 C pz 185 -1.549625 7 C px Vector 329 Occ=0.000000D+00 E= 4.068187D+00 MO Center= -1.8D+00, -8.4D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.199298 4 C s 39 -3.586259 2 C s 155 -2.540331 6 F s 42 -2.164113 2 C pz 10 -1.806209 1 O s 35 1.719307 2 C s 438 1.691427 16 H s 99 -1.664637 4 C py 300 -1.633951 11 F s 329 -1.631355 12 C s Vector 330 Occ=0.000000D+00 E= 4.083702D+00 MO Center= 6.2D-01, 7.5D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 -4.457079 14 F s 213 4.371578 8 F s 333 -4.348371 12 C s 329 3.867533 12 C s 101 -3.524566 4 C s 358 -3.482632 13 F s 246 2.757916 9 C s 155 -2.714263 6 F s 126 -2.070674 5 F s 188 2.028138 7 C s Vector 331 Occ=0.000000D+00 E= 4.109562D+00 MO Center= 7.4D-02, 2.3D-01, -4.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.155031 11 F s 271 -3.547796 10 F s 186 2.707011 7 C py 101 2.503261 4 C s 126 -2.075644 5 F s 329 -1.987979 12 C s 217 -1.969725 8 F s 246 -1.730663 9 C s 242 1.426286 9 C s 275 1.389459 10 F s Vector 332 Occ=0.000000D+00 E= 4.119729D+00 MO Center= -6.7D-01, 6.6D-02, 4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.942575 4 C s 126 -4.477875 5 F s 39 -4.227725 2 C s 242 -3.724852 9 C s 271 3.735804 10 F s 155 -3.372839 6 F s 101 -3.123870 4 C s 329 -3.091320 12 C s 387 2.466430 14 F s 93 -2.168207 4 C s Vector 333 Occ=0.000000D+00 E= 4.123460D+00 MO Center= -1.8D+00, -8.9D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.668280 4 C s 213 2.498487 8 F s 159 -2.084549 6 F s 99 -2.034608 4 C py 42 -1.944323 2 C pz 68 1.907695 3 O s 39 -1.883810 2 C s 100 1.714620 4 C pz 10 -1.628742 1 O s 242 -1.429224 9 C s Vector 334 Occ=0.000000D+00 E= 4.151366D+00 MO Center= 1.1D-01, 3.1D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.116620 9 C s 213 4.072675 8 F s 155 3.809810 6 F s 358 -3.252018 13 F s 186 -3.103219 7 C py 329 2.886914 12 C s 333 -1.902784 12 C s 126 -1.431952 5 F s 215 -1.405639 8 F py 185 -1.381513 7 C px Vector 335 Occ=0.000000D+00 E= 4.191058D+00 MO Center= 1.2D+00, -2.5D-01, -4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.159698 11 F s 329 -3.841450 12 C s 271 3.677553 10 F s 126 2.505318 5 F s 416 2.218760 15 F s 97 -2.019267 4 C s 358 2.024065 13 F s 242 -1.863793 9 C s 101 1.478201 4 C s 185 1.443398 7 C px Vector 336 Occ=0.000000D+00 E= 4.192774D+00 MO Center= 1.6D+00, 2.5D-01, -9.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.416119 13 F s 387 -2.206529 14 F s 362 -1.515004 13 F s 391 1.365286 14 F s 101 -1.292302 4 C s 246 1.280921 9 C s 377 -1.255954 13 F dzz 404 1.202696 14 F dyy 126 1.168484 5 F s 155 -0.942247 6 F s Vector 337 Occ=0.000000D+00 E= 4.223698D+00 MO Center= -5.4D-01, 3.4D-01, 5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.186830 4 C s 43 -3.933888 2 C s 155 3.906101 6 F s 188 3.577325 7 C s 300 3.502139 11 F s 126 3.253803 5 F s 271 2.691153 10 F s 213 2.496679 8 F s 130 -2.462125 5 F s 184 -1.875925 7 C s Vector 338 Occ=0.000000D+00 E= 4.232716D+00 MO Center= -2.5D-01, 6.5D-02, 4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.022036 4 C s 246 -4.600885 9 C s 155 4.385368 6 F s 300 -2.940487 11 F s 10 2.763607 1 O s 43 -2.470695 2 C s 42 2.301415 2 C pz 97 -2.288376 4 C s 188 2.222646 7 C s 159 -1.866984 6 F s Vector 339 Occ=0.000000D+00 E= 4.245780D+00 MO Center= 8.3D-01, 1.0D-01, -2.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.300940 9 C s 213 -3.192211 8 F s 271 -3.054583 10 F s 329 -2.410471 12 C s 101 -2.389518 4 C s 238 -2.183050 9 C s 304 -1.990336 11 F s 333 -1.926675 12 C s 362 1.834802 13 F s 246 1.787074 9 C s Vector 340 Occ=0.000000D+00 E= 4.268374D+00 MO Center= -2.7D-01, 2.7D-01, 3.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.940230 4 C s 246 -9.135094 9 C s 242 5.013512 9 C s 271 -4.744409 10 F s 189 3.174785 7 C px 43 -3.042148 2 C s 126 3.032383 5 F s 300 -2.766519 11 F s 358 -2.536434 13 F s 130 -2.335601 5 F s Vector 341 Occ=0.000000D+00 E= 4.296722D+00 MO Center= 2.3D-01, 3.0D-02, 6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.732054 4 C s 246 -4.923503 9 C s 155 3.462221 6 F s 300 3.162449 11 F s 159 -3.062695 6 F s 43 -2.898343 2 C s 271 -2.386545 10 F s 184 -1.985710 7 C s 275 1.875284 10 F s 329 1.832012 12 C s Vector 342 Occ=0.000000D+00 E= 4.326681D+00 MO Center= 1.8D-01, 6.1D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.415624 7 C s 333 -4.721061 12 C s 213 4.259275 8 F s 97 -3.468761 4 C s 300 3.156528 11 F s 217 -2.363135 8 F s 304 -2.248588 11 F s 246 2.205664 9 C s 43 -2.147045 2 C s 184 2.008131 7 C s Vector 343 Occ=0.000000D+00 E= 4.408381D+00 MO Center= -2.0D-01, 2.2D-01, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.669146 4 C s 101 3.285640 4 C s 246 -2.616422 9 C s 159 -2.075073 6 F s 10 -2.006081 1 O s 181 -1.769944 7 C px 329 -1.736478 12 C s 333 -1.469989 12 C s 42 -1.408347 2 C pz 300 -1.363408 11 F s Vector 344 Occ=0.000000D+00 E= 4.825031D+00 MO Center= -4.9D-01, 7.0D-01, -6.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.138947 4 C s 188 3.857446 7 C s 97 3.790466 4 C s 184 -3.226155 7 C s 242 2.957983 9 C s 448 -1.964247 17 H s 43 -1.906073 2 C s 333 -1.810048 12 C s 180 1.356215 7 C s 159 -1.321010 6 F s Vector 345 Occ=0.000000D+00 E= 4.878990D+00 MO Center= -2.6D+00, -1.5D+00, 5.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 3.720305 9 C s 188 2.835246 7 C s 101 -2.374926 4 C s 184 -2.370949 7 C s 242 2.379512 9 C s 333 -2.309405 12 C s 43 -1.516025 2 C s 65 1.210422 3 O px 189 -1.171153 7 C px 186 1.162069 7 C py Vector 346 Occ=0.000000D+00 E= 4.950098D+00 MO Center= -2.5D+00, -9.5D-01, -8.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.527014 4 C s 184 -2.492607 7 C s 39 -1.744871 2 C s 329 -1.601355 12 C s 242 1.395077 9 C s 188 1.357887 7 C s 333 -1.223510 12 C s 7 -1.213063 1 O px 68 1.198806 3 O s 246 1.115200 9 C s Vector 347 Occ=0.000000D+00 E= 5.095693D+00 MO Center= -2.4D+00, -7.8D-01, -1.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.139358 2 C py 43 -2.144281 2 C s 68 1.920971 3 O s 72 1.764740 3 O s 10 -1.669542 1 O s 97 -1.496307 4 C s 184 1.481961 7 C s 8 1.378811 1 O py 57 1.338687 2 C dyz 40 1.134013 2 C px Vector 348 Occ=0.000000D+00 E= 5.487549D+00 MO Center= -2.5D+00, -1.4D+00, 8.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.621225 2 C s 35 -1.558403 2 C s 66 1.517335 3 O py 58 -1.407014 2 C dzz 42 1.360749 2 C pz 57 1.063219 2 C dyz 101 1.050669 4 C s 65 1.026428 3 O px 10 0.992857 1 O s 72 -0.996149 3 O s Vector 349 Occ=0.000000D+00 E= 5.810721D+00 MO Center= -2.5D+00, -1.3D+00, 3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.210244 2 C s 97 1.728973 4 C s 67 -1.586169 3 O pz 35 -1.551765 2 C s 101 1.326134 4 C s 9 1.161973 1 O pz 14 -1.061337 1 O s 57 1.055762 2 C dyz 437 1.006186 16 H s 63 0.966986 3 O pz Vector 350 Occ=0.000000D+00 E= 6.164773D+00 MO Center= -4.5D-01, -5.2D-01, -2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.862267 2 C pz 9 1.363742 1 O pz 58 -1.068825 2 C dzz 101 1.062228 4 C s 29 1.020451 1 O dzz 35 -0.814019 2 C s 242 0.781140 9 C s 57 -0.774534 2 C dyz 55 -0.746438 2 C dxz 67 0.740628 3 O pz Vector 351 Occ=0.000000D+00 E= 6.173741D+00 MO Center= 7.8D-01, -3.3D-01, -5.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.558272 7 C s 101 2.242759 4 C s 333 -1.887716 12 C s 43 -1.751702 2 C s 247 1.642544 9 C px 38 -1.353664 2 C pz 97 1.317007 4 C s 9 -1.006155 1 O pz 130 -0.970166 5 F s 99 0.937895 4 C py Vector 352 Occ=0.000000D+00 E= 6.181965D+00 MO Center= 1.8D+00, -4.1D-01, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.819005 7 C s 242 -1.642269 9 C s 333 -1.296754 12 C s 101 1.000063 4 C s 39 -0.937177 2 C s 97 -0.871784 4 C s 189 0.806197 7 C px 246 -0.789291 9 C s 414 -0.751968 15 F py 188 0.743742 7 C s Vector 353 Occ=0.000000D+00 E= 6.196721D+00 MO Center= 8.7D-01, 2.9D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.411675 7 C s 333 -2.347015 12 C s 43 -1.919515 2 C s 190 -0.947488 7 C py 249 -0.847585 9 C pz 242 0.821843 9 C s 247 0.803355 9 C px 246 0.751889 9 C s 97 -0.747217 4 C s 304 -0.726380 11 F s Vector 354 Occ=0.000000D+00 E= 6.212338D+00 MO Center= 1.7D+00, 9.2D-03, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.297387 4 C s 246 -3.766135 9 C s 189 1.708459 7 C px 247 1.408846 9 C px 330 0.864798 12 C px 362 0.818954 13 F s 275 0.748440 10 F s 384 0.712973 14 F px 248 -0.694926 9 C py 299 -0.694596 11 F pz Vector 355 Occ=0.000000D+00 E= 6.219535D+00 MO Center= 2.0D+00, 2.9D-01, -6.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.768211 12 C s 242 -2.223860 9 C s 333 1.733628 12 C s 246 -1.554823 9 C s 101 1.386509 4 C s 188 -1.288953 7 C s 362 -1.220755 13 F s 184 0.912013 7 C s 386 -0.902360 14 F pz 189 0.880889 7 C px Vector 356 Occ=0.000000D+00 E= 6.222744D+00 MO Center= -4.1D-01, 9.0D-01, 3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.050095 4 C s 246 -2.034462 9 C s 189 1.479147 7 C px 43 -1.469528 2 C s 329 -1.320419 12 C s 159 -0.742808 6 F s 104 -0.735362 4 C pz 188 0.737650 7 C s 420 0.727241 15 F s 100 0.704586 4 C pz Vector 357 Occ=0.000000D+00 E= 6.244055D+00 MO Center= 1.5D+00, -3.1D-02, -8.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 3.111461 12 C s 333 2.559542 12 C s 242 -1.874609 9 C s 247 -1.322529 9 C px 188 -1.273463 7 C s 391 -1.245047 14 F s 246 1.139385 9 C s 101 -1.092308 4 C s 189 -1.045353 7 C px 356 0.988220 13 F py Vector 358 Occ=0.000000D+00 E= 6.248428D+00 MO Center= 3.4D-01, 2.2D-01, 2.5D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.638534 12 C s 43 -1.231613 2 C s 101 1.192885 4 C s 159 -1.165478 6 F s 39 1.009627 2 C s 184 -1.009063 7 C s 100 0.846958 4 C pz 97 0.795540 4 C s 104 -0.734235 4 C pz 38 0.699433 2 C pz Vector 359 Occ=0.000000D+00 E= 6.256075D+00 MO Center= 2.2D-01, 8.4D-01, -2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.643087 4 C s 43 2.602668 2 C s 184 2.183016 7 C s 246 1.527514 9 C s 242 -1.345685 9 C s 191 -1.248862 7 C pz 331 -1.060321 12 C py 391 1.059476 14 F s 97 1.015354 4 C s 449 -0.971743 17 H s Vector 360 Occ=0.000000D+00 E= 6.268210D+00 MO Center= -1.3D+00, 8.8D-01, 2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.734605 4 C s 247 1.633372 9 C px 242 1.591183 9 C s 159 -1.526469 6 F s 100 1.458950 4 C pz 246 -1.414976 9 C s 43 -1.355718 2 C s 188 1.345014 7 C s 184 -1.314026 7 C s 125 1.245202 5 F pz Vector 361 Occ=0.000000D+00 E= 6.288439D+00 MO Center= 8.5D-01, -3.4D-01, 4.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.364170 2 C s 101 -2.400511 4 C s 329 2.238982 12 C s 184 2.130769 7 C s 97 -1.847326 4 C s 246 1.188769 9 C s 245 1.158972 9 C pz 103 0.944935 4 C py 102 0.925292 4 C px 188 -0.919428 7 C s Vector 362 Occ=0.000000D+00 E= 6.300444D+00 MO Center= 2.0D-01, 4.7D-01, -6.5D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.721272 2 C s 97 -1.557128 4 C s 39 1.402623 2 C s 242 1.017222 9 C s 243 -0.928311 9 C px 99 0.833730 4 C py 275 0.732579 10 F s 300 -0.725208 11 F s 304 -0.727548 11 F s 247 0.695859 9 C px Vector 363 Occ=0.000000D+00 E= 6.308287D+00 MO Center= 1.3D+00, -9.3D-02, 7.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 3.883075 12 C s 97 -1.463573 4 C s 43 -1.084093 2 C s 246 1.062846 9 C s 247 -1.057060 9 C px 300 -1.054202 11 F s 244 -1.047361 9 C py 333 0.969050 12 C s 416 -0.951124 15 F s 325 -0.945107 12 C s Vector 364 Occ=0.000000D+00 E= 6.332489D+00 MO Center= 5.0D-01, 1.6D-02, -2.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.618404 4 C s 184 -1.991464 7 C s 329 1.850907 12 C s 333 1.766807 12 C s 188 -1.547716 7 C s 245 -1.454832 9 C pz 275 1.265277 10 F s 362 -1.131778 13 F s 246 -1.092736 9 C s 42 -1.027658 2 C pz Vector 365 Occ=0.000000D+00 E= 6.347724D+00 MO Center= -3.3D-01, 4.2D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 2.280323 12 C s 184 1.883791 7 C s 329 1.789926 12 C s 188 -1.596040 7 C s 247 -1.122706 9 C px 304 0.968533 11 F s 153 0.940102 6 F py 10 0.882185 1 O s 97 -0.858677 4 C s 190 0.806245 7 C py Vector 366 Occ=0.000000D+00 E= 6.370034D+00 MO Center= 5.7D-01, 1.2D+00, 3.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.116321 4 C s 189 1.458253 7 C px 243 -1.292116 9 C px 304 -1.293723 11 F s 184 -1.234406 7 C s 43 -1.170419 2 C s 210 -1.156281 8 F px 246 -1.019479 9 C s 214 0.977251 8 F px 130 -0.945547 5 F s Vector 367 Occ=0.000000D+00 E= 6.397113D+00 MO Center= -2.8D-01, 1.4D-01, 6.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.416976 4 C s 97 4.501836 4 C s 246 -3.279374 9 C s 242 2.449887 9 C s 43 -2.166893 2 C s 39 -1.383119 2 C s 130 -1.380652 5 F s 42 -1.314474 2 C pz 189 1.254622 7 C px 159 -1.238235 6 F s Vector 368 Occ=0.000000D+00 E= 6.452910D+00 MO Center= -1.1D-01, -2.4D-01, 5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.483709 4 C s 101 6.396556 4 C s 242 -5.342369 9 C s 246 -4.612485 9 C s 43 -2.020671 2 C s 159 -2.026938 6 F s 93 -1.792882 4 C s 247 1.679765 9 C px 188 1.500932 7 C s 238 1.504947 9 C s Vector 369 Occ=0.000000D+00 E= 6.477742D+00 MO Center= 1.5D-02, -3.0D-01, 7.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.112554 9 C s 188 3.056745 7 C s 246 2.505382 9 C s 97 2.091366 4 C s 333 -1.813233 12 C s 39 1.793282 2 C s 271 -1.614727 10 F s 243 -1.534140 9 C px 304 -1.533380 11 F s 238 -1.455436 9 C s Vector 370 Occ=0.000000D+00 E= 6.553778D+00 MO Center= 1.1D-02, 1.1D+00, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.616551 7 C s 188 2.850954 7 C s 333 -2.293902 12 C s 43 -2.005774 2 C s 101 2.010019 4 C s 329 -1.693952 12 C s 217 -1.565620 8 F s 242 -1.552200 9 C s 211 -1.206708 8 F py 331 -0.997420 12 C py Vector 371 Occ=0.000000D+00 E= 6.608900D+00 MO Center= 8.0D-01, -1.0D-01, -5.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -0.924482 9 C s 101 0.905732 4 C s 184 0.908741 7 C s 357 -0.822416 13 F pz 97 0.788840 4 C s 270 0.687805 10 F pz 385 -0.622975 14 F py 353 0.611678 13 F pz 271 0.604857 10 F s 249 -0.598478 9 C pz Vector 372 Occ=0.000000D+00 E= 6.632721D+00 MO Center= 8.7D-02, 1.2D-01, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.224629 4 C s 329 -2.310871 12 C s 101 2.107278 4 C s 242 2.086878 9 C s 188 1.486089 7 C s 186 1.232025 7 C py 333 -1.219990 12 C s 246 -1.151959 9 C s 217 -0.979378 8 F s 159 -0.971553 6 F s Vector 373 Occ=0.000000D+00 E= 6.651374D+00 MO Center= -6.8D-01, -5.4D-01, -5.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.852628 9 C s 184 -2.516921 7 C s 97 1.363318 4 C s 186 1.110067 7 C py 213 -0.928197 8 F s 329 -0.829662 12 C s 245 -0.788367 9 C pz 78 0.750080 3 O dxz 180 0.738330 7 C s 300 -0.737182 11 F s Vector 374 Occ=0.000000D+00 E= 6.676567D+00 MO Center= 5.0D-01, -3.4D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.333688 4 C s 329 0.971690 12 C s 42 -0.784816 2 C pz 242 -0.780065 9 C s 413 0.724343 15 F px 357 0.670455 13 F pz 414 -0.647046 15 F py 185 -0.635702 7 C px 99 -0.624597 4 C py 154 -0.602914 6 F pz Vector 375 Occ=0.000000D+00 E= 6.703592D+00 MO Center= -2.3D+00, -1.0D+00, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.540980 9 C s 19 -1.460422 1 O dxy 97 -1.116809 4 C s 329 -0.969265 12 C s 186 0.941925 7 C py 25 0.830448 1 O dxy 42 -0.832135 2 C pz 72 0.743720 3 O s 213 -0.745170 8 F s 68 0.685053 3 O s Vector 376 Occ=0.000000D+00 E= 6.710154D+00 MO Center= 2.0D-01, -1.8D-01, 1.8D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.243816 7 C s 242 1.075009 9 C s 447 -1.034836 17 H s 329 -0.858702 12 C s 270 -0.813114 10 F pz 298 -0.757742 11 F py 331 -0.601129 12 C py 357 -0.593181 13 F pz 261 -0.583504 9 C dzz 203 0.569859 7 C dzz Vector 377 Occ=0.000000D+00 E= 6.730039D+00 MO Center= -2.1D+00, -8.3D-01, 1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.176401 4 C s 39 -1.350941 2 C s 184 -1.275472 7 C s 188 -1.236228 7 C s 333 1.123143 12 C s 246 -0.978778 9 C s 100 -0.942693 4 C pz 126 -0.636338 5 F s 10 0.599223 1 O s 19 0.592418 1 O dxy Vector 378 Occ=0.000000D+00 E= 6.827157D+00 MO Center= -2.6D+00, -1.5D+00, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.277328 3 O dxz 84 -0.901586 3 O dxz 80 -0.688992 3 O dyz 77 -0.597771 3 O dxy 86 0.490268 3 O dyz 242 -0.468732 9 C s 20 -0.453524 1 O dxz 79 0.438509 3 O dyy 83 0.417264 3 O dxy 98 -0.414897 4 C px Vector 379 Occ=0.000000D+00 E= 6.936354D+00 MO Center= -2.5D+00, -9.5D-01, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -1.605802 9 C s 20 1.465519 1 O dxz 26 -1.145949 1 O dxz 97 -1.089344 4 C s 55 -1.010993 2 C dxz 22 -0.820619 1 O dyz 126 0.651143 5 F s 28 0.645426 1 O dyz 43 0.582948 2 C s 39 0.561645 2 C s Vector 380 Occ=0.000000D+00 E= 7.012434D+00 MO Center= -2.5D+00, -1.0D+00, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 -1.370849 2 C dyz 58 -1.325695 2 C dzz 10 1.285769 1 O s 22 1.197459 1 O dyz 28 -0.967034 1 O dyz 55 -0.943122 2 C dxz 39 0.858049 2 C s 13 0.832770 1 O pz 101 -0.809873 4 C s 155 0.659159 6 F s Vector 381 Occ=0.000000D+00 E= 7.059334D+00 MO Center= -2.6D+00, -1.3D+00, 1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.857563 3 O s 42 -3.488225 2 C pz 10 -3.438777 1 O s 97 2.660740 4 C s 14 -1.648783 1 O s 70 1.549437 3 O py 39 -1.504329 2 C s 77 -1.336617 3 O dxy 437 -1.263209 16 H s 99 -1.220178 4 C py Vector 382 Occ=0.000000D+00 E= 7.146911D+00 MO Center= -2.6D+00, -1.2D+00, -3.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.134615 3 O s 10 4.029496 1 O s 43 3.342668 2 C s 101 -3.159914 4 C s 58 -2.689752 2 C dzz 13 1.905101 1 O pz 72 -1.849739 3 O s 188 -1.743661 7 C s 437 -1.748821 16 H s 35 -1.622184 2 C s Vector 383 Occ=0.000000D+00 E= 7.225362D+00 MO Center= -2.6D+00, -1.5D+00, 3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.408616 4 C s 71 1.965459 3 O pz 10 -1.923623 1 O s 68 -1.809724 3 O s 56 1.725001 2 C dyy 86 1.694934 3 O dyz 39 -1.617548 2 C s 80 -1.495934 3 O dyz 35 1.357101 2 C s 41 -1.268566 2 C py Vector 384 Occ=0.000000D+00 E= 7.308082D+00 MO Center= -2.7D+00, -1.6D+00, 5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 437 1.638994 16 H s 57 1.616907 2 C dyz 71 -1.323023 3 O pz 68 -1.313193 3 O s 101 -1.140252 4 C s 97 -1.096784 4 C s 41 0.954722 2 C py 72 0.935006 3 O s 246 0.925206 9 C s 81 0.915737 3 O dzz Vector 385 Occ=0.000000D+00 E= 8.557105D+00 MO Center= 1.8D+00, -6.3D-02, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 12.374335 12 C s 242 -7.065694 9 C s 325 4.021243 12 C s 346 -3.184742 12 C dyy 343 -3.149931 12 C dxx 348 -3.160488 12 C dzz 340 -2.768290 12 C dyy 337 -2.751087 12 C dxx 342 -2.747919 12 C dzz 256 1.664424 9 C dxx Vector 386 Occ=0.000000D+00 E= 8.595917D+00 MO Center= -8.0D-01, 2.2D-01, 3.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.252522 4 C s 242 -6.300772 9 C s 39 -4.151589 2 C s 93 3.632652 4 C s 329 -3.301817 12 C s 114 -2.816241 4 C dyy 111 -2.791288 4 C dxx 116 -2.777777 4 C dzz 105 -2.481975 4 C dxx 108 -2.455044 4 C dyy Vector 387 Occ=0.000000D+00 E= 8.618226D+00 MO Center= -1.1D-02, 2.4D-01, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.358015 9 C s 184 -8.273148 7 C s 97 7.081322 4 C s 238 2.832023 9 C s 261 -2.407720 9 C dzz 93 2.388500 4 C s 256 -2.302486 9 C dxx 259 -2.282103 9 C dyy 203 2.120384 7 C dzz 255 -2.010705 9 C dzz Vector 388 Occ=0.000000D+00 E= 8.652293D+00 MO Center= 9.3D-02, 4.3D-01, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.623838 7 C s 242 4.668155 9 C s 180 4.331903 7 C s 329 2.938983 12 C s 238 2.556666 9 C s 192 -2.464054 7 C dxx 197 -2.450898 7 C dzz 195 -2.432018 7 C dyy 203 -2.428809 7 C dzz 198 -2.368878 7 C dxx Vector 389 Occ=0.000000D+00 E= 8.720231D+00 MO Center= -2.1D+00, -5.6D-01, 3.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.619877 2 C s 35 5.182764 2 C s 97 3.640349 4 C s 58 -2.942532 2 C dzz 52 -2.925601 2 C dzz 50 -2.892433 2 C dyy 47 -2.874574 2 C dxx 53 -2.763944 2 C dxx 56 -2.716436 2 C dyy 14 -1.905214 1 O s Vector 390 Occ=0.000000D+00 E= 8.829686D+00 MO Center= 2.3D+00, -1.5D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.076407 9 C s 370 -0.772383 13 F dyz 367 0.595976 13 F dxy 425 -0.587651 15 F dxy 43 -0.529674 2 C s 184 -0.524919 7 C s 429 0.487140 15 F dzz 399 0.463288 14 F dyz 395 0.456418 14 F dxx 424 -0.450345 15 F dxx Vector 391 Occ=0.000000D+00 E= 8.853223D+00 MO Center= 2.3D+00, 4.4D-01, -8.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 1.091702 14 F dxz 399 -0.875881 14 F dyz 428 -0.760955 15 F dyz 184 -0.587018 7 C s 300 -0.578795 11 F s 244 -0.566010 9 C py 403 -0.524974 14 F dxz 367 0.484391 13 F dxy 242 0.455233 9 C s 405 0.425104 14 F dyz Vector 392 Occ=0.000000D+00 E= 8.855996D+00 MO Center= 2.0D+00, -4.3D-01, -1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 0.889172 15 F dyz 39 0.800978 2 C s 426 0.696302 15 F dxz 366 0.621704 13 F dxx 369 -0.563187 13 F dyy 43 0.550877 2 C s 101 -0.551726 4 C s 245 -0.508979 9 C pz 246 0.482226 9 C s 271 0.473211 10 F s Vector 393 Occ=0.000000D+00 E= 8.877366D+00 MO Center= 6.4D-01, -2.6D-01, 4.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.509515 4 C s 242 0.928395 9 C s 310 -0.779866 11 F dxz 39 -0.765450 2 C s 280 -0.727406 10 F dxy 329 -0.671402 12 C s 185 0.636821 7 C px 186 0.575961 7 C py 428 0.461877 15 F dyz 447 0.456844 17 H s Vector 394 Occ=0.000000D+00 E= 8.882319D+00 MO Center= -9.8D-01, 5.7D-01, 1.0D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.034105 2 C s 136 0.926624 5 F dxz 242 0.892650 9 C s 329 0.857861 12 C s 10 -0.762684 1 O s 138 0.698515 5 F dyz 280 0.625621 10 F dxy 163 0.578540 6 F dxx 166 -0.569780 6 F dyy 97 -0.561317 4 C s Vector 395 Occ=0.000000D+00 E= 8.914795D+00 MO Center= -1.5D-01, 5.3D-01, 5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.971082 7 C s 97 -1.194592 4 C s 39 -1.085909 2 C s 203 -0.671189 7 C dzz 187 0.591237 7 C pz 68 0.520831 3 O s 139 0.505473 5 F dzz 135 -0.502430 5 F dxy 164 0.504555 6 F dxy 217 -0.451357 8 F s Vector 396 Occ=0.000000D+00 E= 8.921653D+00 MO Center= -4.1D-01, 3.5D-01, 8.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.365689 4 C s 242 -0.896497 9 C s 164 0.832113 6 F dxy 280 0.763114 10 F dxy 310 -0.513876 11 F dxz 135 -0.457330 5 F dxy 139 0.459304 5 F dzz 35 0.452976 2 C s 184 0.443482 7 C s 136 -0.438096 5 F dxz Vector 397 Occ=0.000000D+00 E= 8.939009D+00 MO Center= 2.4D+00, 4.6D-02, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.750666 13 F dxy 370 0.740605 13 F dyz 396 -0.651755 14 F dxy 427 -0.527199 15 F dyy 426 0.511103 15 F dxz 399 -0.497661 14 F dyz 397 -0.416455 14 F dxz 373 -0.378252 13 F dxy 398 0.379934 14 F dyy 376 -0.377287 13 F dyz Vector 398 Occ=0.000000D+00 E= 8.945924D+00 MO Center= 6.4D-01, 8.2D-01, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.206418 8 F dxz 97 -0.985813 4 C s 367 -0.653162 13 F dxy 229 -0.614803 8 F dxz 180 0.604669 7 C s 310 -0.573255 11 F dxz 325 -0.517678 12 C s 188 -0.505858 7 C s 225 -0.445769 8 F dyz 93 0.440891 4 C s Vector 399 Occ=0.000000D+00 E= 8.955917D+00 MO Center= 1.1D+00, 4.4D-01, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.018651 12 C s 223 0.885117 8 F dxz 184 -0.848162 7 C s 39 0.725160 2 C s 367 0.720419 13 F dxy 333 0.643974 12 C s 188 -0.540736 7 C s 310 -0.501045 11 F dxz 325 -0.498207 12 C s 185 -0.478231 7 C px Vector 400 Occ=0.000000D+00 E= 8.962171D+00 MO Center= 6.2D-01, 5.9D-01, 3.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.762105 9 C s 184 -1.136880 7 C s 39 0.757435 2 C s 97 -0.654162 4 C s 221 0.588595 8 F dxx 329 -0.580001 12 C s 164 -0.569539 6 F dxy 226 -0.543032 8 F dzz 247 -0.539005 9 C px 304 -0.478675 11 F s Vector 401 Occ=0.000000D+00 E= 8.980447D+00 MO Center= 1.8D+00, -1.5D-01, -5.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.873880 7 C s 242 -0.679080 9 C s 43 -0.608060 2 C s 368 -0.603855 13 F dxz 429 0.554303 15 F dzz 97 -0.541455 4 C s 397 0.540954 14 F dxz 425 -0.487586 15 F dxy 358 -0.473697 13 F s 188 0.467078 7 C s Vector 402 Occ=0.000000D+00 E= 8.994274D+00 MO Center= 5.4D-01, -6.7D-02, 2.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.191208 12 C s 333 -0.925703 12 C s 188 0.891871 7 C s 312 0.794561 11 F dyz 246 0.773033 9 C s 310 -0.570211 11 F dxz 325 -0.558166 12 C s 39 0.515601 2 C s 245 0.493063 9 C pz 275 -0.482974 10 F s Vector 403 Occ=0.000000D+00 E= 9.000285D+00 MO Center= -1.0D+00, 9.8D-01, 6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.351985 4 C s 184 -1.079000 7 C s 180 0.893656 7 C s 138 0.767323 5 F dyz 164 -0.701570 6 F dxy 185 0.545977 7 C px 187 -0.534715 7 C pz 10 -0.505949 1 O s 135 -0.507264 5 F dxy 139 0.472088 5 F dzz Vector 404 Occ=0.000000D+00 E= 9.007161D+00 MO Center= -3.1D-01, 2.6D-01, 1.0D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.387395 7 C s 329 0.949963 12 C s 35 0.832951 2 C s 283 0.800242 10 F dyz 333 -0.791271 12 C s 188 0.783406 7 C s 304 -0.728478 11 F s 136 -0.631141 5 F dxz 180 -0.583222 7 C s 242 0.564634 9 C s Vector 405 Occ=0.000000D+00 E= 9.018095D+00 MO Center= -1.3D+00, 5.1D-01, 1.0D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.074405 4 C s 167 0.915956 6 F dyz 138 -0.864888 5 F dyz 136 0.832450 5 F dxz 98 0.756515 4 C px 165 -0.712845 6 F dxz 242 -0.704376 9 C s 100 0.697750 4 C pz 99 -0.607090 4 C py 187 -0.575686 7 C pz Vector 406 Occ=0.000000D+00 E= 9.023683D+00 MO Center= 1.7D+00, -1.1D-01, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.738078 9 C s 184 1.599877 7 C s 238 -1.286169 9 C s 188 0.825889 7 C s 397 -0.762385 14 F dxz 426 -0.692968 15 F dxz 304 -0.665354 11 F s 246 0.577303 9 C s 275 -0.568706 10 F s 259 -0.559682 9 C dyy Vector 407 Occ=0.000000D+00 E= 9.032905D+00 MO Center= 1.6D-02, 3.7D-01, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.073532 7 C s 242 -0.770854 9 C s 245 0.754605 9 C pz 35 0.737370 2 C s 164 -0.692438 6 F dxy 223 0.642454 8 F dxz 101 0.638259 4 C s 180 -0.635096 7 C s 68 0.622457 3 O s 329 -0.616025 12 C s Vector 408 Occ=0.000000D+00 E= 9.045459D+00 MO Center= 9.6D-01, -7.0D-02, 7.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.876824 7 C s 242 -3.552024 9 C s 180 -1.415841 7 C s 238 0.885425 9 C s 97 -0.822869 4 C s 280 -0.799133 10 F dxy 164 0.662426 6 F dxy 39 0.644531 2 C s 203 -0.617066 7 C dzz 201 -0.591553 7 C dyy Vector 409 Occ=0.000000D+00 E= 9.088244D+00 MO Center= 2.2D+00, -7.1D-02, -8.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.413481 4 C s 426 -0.756572 15 F dxz 331 -0.698008 12 C py 368 0.667845 13 F dxz 188 0.608914 7 C s 428 0.597290 15 F dyz 420 -0.584624 15 F s 370 -0.571805 13 F dyz 330 0.529780 12 C px 395 -0.520828 14 F dxx Vector 410 Occ=0.000000D+00 E= 9.099119D+00 MO Center= 2.0D+00, -1.2D-01, -8.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 370 0.774798 13 F dyz 399 -0.733018 14 F dyz 300 0.637882 11 F s 310 0.585782 11 F dxz 271 -0.565859 10 F s 331 0.553515 12 C py 424 -0.500319 15 F dxx 368 0.473211 13 F dxz 245 0.465736 9 C pz 376 -0.450492 13 F dyz Vector 411 Occ=0.000000D+00 E= 9.151526D+00 MO Center= 7.3D-01, 1.8D-01, -3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.137069 7 C s 309 0.890174 11 F dxy 243 0.730652 9 C px 242 0.630487 9 C s 222 -0.608637 8 F dxy 97 -0.603828 4 C s 315 -0.554664 11 F dxy 187 0.485125 7 C pz 224 0.465199 8 F dyy 225 -0.411330 8 F dyz Vector 412 Occ=0.000000D+00 E= 9.184327D+00 MO Center= -4.0D-01, 1.0D+00, 7.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.344082 9 C s 329 -1.092641 12 C s 222 -0.825468 8 F dxy 98 -0.649442 4 C px 165 0.621965 6 F dxz 93 0.597897 4 C s 225 0.591122 8 F dyz 238 -0.561118 9 C s 39 -0.548166 2 C s 134 -0.507559 5 F dxx Vector 413 Occ=0.000000D+00 E= 9.198984D+00 MO Center= -7.7D-01, 1.2D+00, 7.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.524109 9 C s 329 -0.873924 12 C s 225 0.772602 8 F dyz 10 0.757074 1 O s 222 -0.731688 8 F dxy 238 -0.723852 9 C s 167 -0.647564 6 F dyz 202 -0.620632 7 C dyz 42 0.543888 2 C pz 39 0.529292 2 C s Vector 414 Occ=0.000000D+00 E= 9.210826D+00 MO Center= 6.8D-01, 8.8D-01, 3.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -1.560117 9 C s 97 1.474684 4 C s 184 -1.131827 7 C s 225 0.874232 8 F dyz 10 -0.809386 1 O s 42 -0.811960 2 C pz 180 0.756117 7 C s 238 0.756991 9 C s 99 -0.691977 4 C py 281 -0.598883 10 F dxz Vector 415 Occ=0.000000D+00 E= 9.255961D+00 MO Center= 1.1D-02, 2.4D-01, 4.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 0.964526 6 F dxz 242 -0.880695 9 C s 184 -0.719309 7 C s 171 -0.661141 6 F dxz 113 -0.656234 4 C dxz 10 0.625237 1 O s 39 -0.604857 2 C s 167 0.591489 6 F dyz 243 -0.568396 9 C px 399 0.497151 14 F dyz Vector 416 Occ=0.000000D+00 E= 9.280231D+00 MO Center= 6.4D-01, 1.5D-01, 3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.000707 7 C s 242 -1.774960 9 C s 97 -1.292541 4 C s 180 -1.008384 7 C s 165 -0.823257 6 F dxz 238 0.789682 9 C s 281 0.752217 10 F dxz 245 0.692929 9 C pz 113 0.653313 4 C dxz 171 0.569193 6 F dxz Vector 417 Occ=0.000000D+00 E= 9.316780D+00 MO Center= 6.7D-01, 2.8D-01, 2.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.686907 9 C s 101 1.053274 4 C s 329 -1.023455 12 C s 43 -0.998686 2 C s 222 -0.896094 8 F dxy 200 0.828607 7 C dxz 259 -0.816268 9 C dyy 309 -0.796693 11 F dxy 97 -0.736801 4 C s 258 0.731726 9 C dxz Vector 418 Occ=0.000000D+00 E= 9.402120D+00 MO Center= -8.8D-01, 5.0D-01, 9.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.316634 4 C s 115 0.952918 4 C dyz 329 -0.802781 12 C s 138 -0.735106 5 F dyz 167 -0.733676 6 F dyz 136 0.680953 5 F dxz 180 0.561987 7 C s 114 -0.555494 4 C dyy 173 0.555100 6 F dyz 144 0.549665 5 F dyz Vector 419 Occ=0.000000D+00 E= 9.428213D+00 MO Center= 3.2D-01, -2.1D-01, 6.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.031087 9 C s 260 -1.080793 9 C dyz 184 -1.025284 7 C s 329 -0.988943 12 C s 115 -0.877526 4 C dyz 97 -0.808339 4 C s 283 0.811395 10 F dyz 312 0.771557 11 F dyz 256 -0.664607 9 C dxx 10 0.650536 1 O s Vector 420 Occ=0.000000D+00 E= 9.485295D+00 MO Center= 2.2D+00, -5.5D-02, -1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 347 1.542837 12 C dyz 370 -0.876177 13 F dyz 425 0.780219 15 F dxy 416 0.775687 15 F s 399 -0.743698 14 F dyz 257 -0.714182 9 C dxy 376 0.687410 13 F dyz 431 -0.640892 15 F dxy 397 -0.624799 14 F dxz 405 0.595104 14 F dyz Vector 421 Occ=0.000000D+00 E= 9.506938D+00 MO Center= 2.1D+00, 7.6D-03, -9.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 -1.037643 14 F dxy 101 0.946549 4 C s 402 0.851691 14 F dxy 345 0.743002 12 C dxz 242 0.726069 9 C s 343 0.712229 12 C dxx 358 -0.709146 13 F s 387 0.656537 14 F s 43 -0.643395 2 C s 261 -0.638890 9 C dzz Vector 422 Occ=0.000000D+00 E= 9.593317D+00 MO Center= 1.6D+00, 1.9D-01, -6.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.266323 12 C s 242 -3.691797 9 C s 184 1.852620 7 C s 346 -1.736711 12 C dyy 101 -1.582807 4 C s 246 1.560729 9 C s 343 -1.507560 12 C dxx 348 -1.497826 12 C dzz 387 1.447946 14 F s 259 1.055908 9 C dyy Vector 423 Occ=0.000000D+00 E= 9.629537D+00 MO Center= 9.6D-01, 1.2D-01, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.088327 10 F s 213 1.651511 8 F s 300 -1.543162 11 F s 188 -1.398271 7 C s 333 1.326693 12 C s 358 -1.329132 13 F s 245 -1.229516 9 C pz 244 -1.108555 9 C py 275 1.044869 10 F s 274 -1.037077 10 F pz Vector 424 Occ=0.000000D+00 E= 9.642157D+00 MO Center= -2.4D-01, 3.6D-01, 8.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.389368 7 C s 97 2.321126 4 C s 155 2.204136 6 F s 100 -1.644501 4 C pz 101 -1.598954 4 C s 116 -1.367631 4 C dzz 246 1.281782 9 C s 158 -1.194978 6 F pz 387 1.137004 14 F s 300 -1.131217 11 F s Vector 425 Occ=0.000000D+00 E= 9.652747D+00 MO Center= -1.7D+00, 1.1D+00, 4.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.529970 4 C s 126 2.872536 5 F s 242 -1.938850 9 C s 99 -1.804886 4 C py 135 1.534131 5 F dxy 141 -1.362223 5 F dxy 114 -1.353435 4 C dyy 128 -1.261303 5 F py 111 -1.202287 4 C dxx 39 -1.161443 2 C s Vector 426 Occ=0.000000D+00 E= 9.668090D+00 MO Center= 1.5D+00, -4.6D-01, -5.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.462897 15 F s 97 2.214716 4 C s 184 -1.977652 7 C s 271 1.450675 10 F s 329 1.376769 12 C s 300 1.343979 11 F s 43 1.168502 2 C s 425 1.167673 15 F dxy 331 1.158521 12 C py 242 1.135296 9 C s Vector 427 Occ=0.000000D+00 E= 9.691621D+00 MO Center= 9.9D-01, 5.0D-01, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 1.862410 14 F s 155 -1.756499 6 F s 242 1.730632 9 C s 97 -1.633873 4 C s 358 -1.386659 13 F s 43 -1.328636 2 C s 101 1.225873 4 C s 116 1.223457 4 C dzz 100 1.130960 4 C pz 213 -1.109145 8 F s Vector 428 Occ=0.000000D+00 E= 9.705685D+00 MO Center= 9.3D-01, 4.1D-01, 3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.229778 7 C s 242 -2.030177 9 C s 213 1.875053 8 F s 300 1.485064 11 F s 186 -1.429509 7 C py 271 -1.377251 10 F s 245 1.232591 9 C pz 201 -1.181498 7 C dyy 416 -1.148081 15 F s 155 1.127024 6 F s Vector 429 Occ=0.000000D+00 E= 9.715691D+00 MO Center= 1.6D+00, -1.5D-01, -3.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.434052 9 C s 97 2.324491 4 C s 271 1.875363 10 F s 358 1.735338 13 F s 387 1.553138 14 F s 101 1.345735 4 C s 331 -1.267957 12 C py 416 -1.263459 15 F s 329 -1.245518 12 C s 261 -1.239260 9 C dzz Vector 430 Occ=0.000000D+00 E= 1.753725D+01 MO Center= -2.7D+00, -1.5D+00, 3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.588516 3 O s 43 6.459238 2 C s 68 5.371326 3 O s 6 3.978134 1 O s 10 3.483881 1 O s 72 -3.309861 3 O s 76 -2.838736 3 O dxx 79 -2.837284 3 O dyy 81 -2.818138 3 O dzz 87 -2.359304 3 O dzz Vector 431 Occ=0.000000D+00 E= 1.769658D+01 MO Center= -2.6D+00, -1.1D+00, -6.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.939850 1 O s 6 6.342085 1 O s 68 -4.519576 3 O s 64 -3.819964 3 O s 18 -2.836299 1 O dxx 21 -2.834926 1 O dyy 23 -2.845575 1 O dzz 24 -2.506767 1 O dxx 27 -2.512778 1 O dyy 29 -2.373255 1 O dzz Vector 432 Occ=0.000000D+00 E= 2.281063D+01 MO Center= 2.2D+00, 2.5D-01, -7.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.876695 14 F s 387 4.249235 14 F s 412 -4.093790 15 F s 416 -2.940341 15 F s 296 -2.651021 11 F s 354 -2.475865 13 F s 395 -2.362933 14 F dxx 398 -2.370215 14 F dyy 400 -2.363821 14 F dzz 401 -1.989074 14 F dxx Vector 433 Occ=0.000000D+00 E= 2.284995D+01 MO Center= 2.1D+00, -4.4D-01, -1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -5.628962 15 F s 354 5.282065 13 F s 416 -4.170548 15 F s 358 3.871036 13 F s 424 2.273426 15 F dxx 429 2.273941 15 F dzz 427 2.261724 15 F dyy 366 -2.130040 13 F dxx 369 -2.128094 13 F dyy 371 -2.131751 13 F dzz Vector 434 Occ=0.000000D+00 E= 2.296236D+01 MO Center= -1.1D-01, 7.3D-01, 2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 4.610052 5 F s 101 4.350107 4 C s 209 4.243868 8 F s 126 3.727852 5 F s 213 3.245356 8 F s 296 -2.908550 11 F s 412 2.857242 15 F s 246 -2.804521 9 C s 267 2.371073 10 F s 416 2.278321 15 F s Vector 435 Occ=0.000000D+00 E= 2.302708D+01 MO Center= -3.7D-01, 1.8D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 4.887115 6 F s 155 4.002866 6 F s 122 -3.586215 5 F s 296 -3.463380 11 F s 267 3.257493 10 F s 126 -2.928371 5 F s 271 2.831588 10 F s 300 -2.813246 11 F s 242 -2.278567 9 C s 163 -2.002688 6 F dxx Vector 436 Occ=0.000000D+00 E= 2.306030D+01 MO Center= 7.9D-01, 8.1D-01, -2.8D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 3.714175 5 F s 209 -3.714307 8 F s 267 3.724734 10 F s 383 -3.708536 14 F s 126 2.910465 5 F s 213 -2.840514 8 F s 387 -2.834135 14 F s 271 2.813777 10 F s 354 -2.745965 13 F s 412 -2.528299 15 F s Vector 437 Occ=0.000000D+00 E= 2.313917D+01 MO Center= 9.1D-01, 8.4D-01, -5.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 5.121899 8 F s 333 -4.693024 12 C s 213 4.267460 8 F s 354 -4.196678 13 F s 358 -3.496957 13 F s 188 3.229676 7 C s 383 -3.057445 14 F s 246 2.855807 9 C s 329 2.531300 12 C s 412 -2.428558 15 F s Vector 438 Occ=0.000000D+00 E= 2.324502D+01 MO Center= 5.0D-01, -5.4D-02, 8.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.055011 4 C s 246 -7.454374 9 C s 267 -5.637508 10 F s 271 -4.897383 10 F s 151 3.550865 6 F s 296 -3.211727 11 F s 155 3.040481 6 F s 242 3.038529 9 C s 43 -2.776863 2 C s 300 -2.785099 11 F s Vector 439 Occ=0.000000D+00 E= 2.325378D+01 MO Center= -3.3D-01, -1.2D-01, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.624195 4 C s 296 5.173066 11 F s 151 4.820396 6 F s 300 4.708439 11 F s 155 4.185607 6 F s 188 3.835924 7 C s 43 -3.339595 2 C s 209 2.575982 8 F s 122 2.539217 5 F s 213 2.496885 8 F s Vector 440 Occ=0.000000D+00 E= 3.529068D+01 MO Center= 2.6D-01, 3.2D-01, -1.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.076323 9 C s 184 6.269764 7 C s 97 5.940455 4 C s 329 5.822060 12 C s 180 3.540385 7 C s 176 -2.918126 7 C s 238 2.370419 9 C s 234 -2.318796 9 C s 198 -2.132105 7 C dxx 201 -2.073426 7 C dyy Vector 441 Occ=0.000000D+00 E= 3.545878D+01 MO Center= -2.0D+00, -6.8D-01, 5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.745997 2 C s 97 5.072220 4 C s 35 4.862424 2 C s 242 -4.636522 9 C s 31 -4.318079 2 C s 53 -3.310109 2 C dxx 56 -3.280087 2 C dyy 58 -3.023175 2 C dzz 47 -2.708498 2 C dxx 50 -2.685684 2 C dyy Vector 442 Occ=0.000000D+00 E= 3.567583D+01 MO Center= 8.9D-01, 1.8D-01, -4.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 11.156472 12 C s 97 -5.838885 4 C s 184 -5.700114 7 C s 321 -3.526237 12 C s 325 3.302029 12 C s 242 3.107468 9 C s 343 -3.048864 12 C dxx 346 -2.972548 12 C dyy 348 -2.905618 12 C dzz 39 2.747472 2 C s Vector 443 Occ=0.000000D+00 E= 3.594393D+01 MO Center= -8.8D-01, 3.2D-01, 2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.309979 4 C s 184 -6.292718 7 C s 329 4.814332 12 C s 242 -4.517273 9 C s 39 -4.376049 2 C s 89 -3.617997 4 C s 114 -3.349978 4 C dyy 116 -3.315099 4 C dzz 111 -3.270694 4 C dxx 93 2.949973 4 C s Vector 444 Occ=0.000000D+00 E= 3.605873D+01 MO Center= 6.6D-01, 6.5D-02, -9.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.675994 9 C s 184 -8.050022 7 C s 329 -7.688302 12 C s 97 3.902798 4 C s 234 -3.466998 9 C s 256 -3.317860 9 C dxx 261 -3.302730 9 C dzz 259 -3.267246 9 C dyy 238 2.598063 9 C s 176 2.193018 7 C s Vector 445 Occ=0.000000D+00 E= 6.692844D+01 MO Center= -2.6D+00, -1.4D+00, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.327196 2 C s 68 5.046816 3 O s 64 4.378899 3 O s 10 3.996308 1 O s 60 -3.559004 3 O s 72 -3.518767 3 O s 6 3.049301 1 O s 2 -2.524811 1 O s 59 2.215695 3 O s 14 -2.076948 1 O s Vector 446 Occ=0.000000D+00 E= 6.730746D+01 MO Center= -2.6D+00, -1.1D+00, -4.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.890751 1 O s 68 -5.096746 3 O s 6 4.133244 1 O s 2 -3.582590 1 O s 64 -2.924741 3 O s 60 2.546476 3 O s 101 -2.438322 4 C s 24 -2.239268 1 O dxx 27 -2.241105 1 O dyy 1 2.220216 1 O s Vector 447 Occ=0.000000D+00 E= 8.469708D+01 MO Center= 2.2D+00, 1.6D-01, -7.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 3.586031 14 F s 383 3.527184 14 F s 416 -2.929329 15 F s 379 -2.881896 14 F s 412 -2.888558 15 F s 408 2.354572 15 F s 378 1.887585 14 F s 300 -1.629923 11 F s 296 -1.554214 11 F s 407 -1.542148 15 F s Vector 448 Occ=0.000000D+00 E= 8.480878D+01 MO Center= 1.8D+00, -1.6D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.599656 13 F s 354 3.527239 13 F s 416 -3.010718 15 F s 412 -2.899474 15 F s 350 -2.875889 13 F s 408 2.368252 15 F s 349 1.881244 13 F s 362 -1.702897 13 F s 246 1.587902 9 C s 407 -1.549172 15 F s Vector 449 Occ=0.000000D+00 E= 8.515548D+01 MO Center= 2.6D-01, 5.6D-01, 2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.224448 4 C s 213 3.111514 8 F s 246 -2.904817 9 C s 126 2.862132 5 F s 209 2.830687 8 F s 416 2.508945 15 F s 122 2.421253 5 F s 205 -2.326899 8 F s 412 2.269490 15 F s 118 -2.006538 5 F s Vector 450 Occ=0.000000D+00 E= 8.547769D+01 MO Center= -7.2D-01, 2.7D-01, 8.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.549419 6 F s 126 -3.066205 5 F s 151 3.002486 6 F s 300 -2.678121 11 F s 122 -2.663414 5 F s 147 -2.490319 6 F s 296 -2.317134 11 F s 118 2.194539 5 F s 242 -2.060654 9 C s 271 1.990387 10 F s Vector 451 Occ=0.000000D+00 E= 8.551866D+01 MO Center= 1.1D+00, 6.1D-01, 1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.064620 10 F s 267 2.835477 10 F s 387 -2.768443 14 F s 383 -2.609358 14 F s 263 -2.292047 10 F s 126 2.244362 5 F s 379 2.101944 14 F s 122 2.042225 5 F s 213 -1.849328 8 F s 209 -1.766026 8 F s Vector 452 Occ=0.000000D+00 E= 8.576959D+01 MO Center= 5.4D-01, 8.0D-01, -3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 4.498899 12 C s 246 -3.841184 9 C s 101 3.739711 4 C s 213 -3.696000 8 F s 209 -3.138852 8 F s 358 2.900592 13 F s 188 -2.876158 7 C s 205 2.572812 8 F s 354 2.508413 13 F s 350 -2.046296 13 F s Vector 453 Occ=0.000000D+00 E= 8.614659D+01 MO Center= 1.2D-02, 3.3D-01, 1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.726085 4 C s 246 -6.705954 9 C s 271 -3.932867 10 F s 155 3.710940 6 F s 43 -3.579769 2 C s 267 -3.243314 10 F s 151 3.022269 6 F s 263 2.660839 10 F s 97 -2.472434 4 C s 147 -2.474801 6 F s Vector 454 Occ=0.000000D+00 E= 8.628885D+01 MO Center= 4.1D-01, -3.8D-01, 3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.750287 11 F s 296 3.652352 11 F s 188 3.326865 7 C s 242 -3.064450 9 C s 292 -3.036268 11 F s 155 2.590526 6 F s 213 2.180746 8 F s 271 2.153676 10 F s 387 2.131569 14 F s 151 2.108529 6 F s center of mass -------------- x = 0.06572152 y = 0.02176501 z = -0.00154542 moments of inertia (a.u.) ------------------ 2053.527307339783 -120.873886051614 772.654842515480 -120.873886051614 4264.047225027362 -99.237971783493 772.654842515480 -99.237971783493 4272.094717357534 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -60.000000 -60.000000 120.000000 1 1 0 0 0.074682 0.037341 0.037341 0.000000 1 0 1 0 -0.112332 -0.056166 -0.056166 -0.000000 1 0 0 1 0.823683 0.411841 0.411841 0.000000 2 2 0 0 -64.529336 -823.263642 -823.263642 1581.997948 2 1 1 0 -0.955700 -37.503316 -37.503316 74.050933 2 1 0 1 -6.256973 184.576764 184.576764 -375.410501 2 0 2 0 -63.569479 -282.170949 -282.170949 500.772419 2 0 1 1 -4.858713 -22.256663 -22.256663 39.654614 2 0 0 2 -58.891820 -278.374897 -278.374897 497.857975 Task times cpu: 32.9s wall: 35.6s 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-pbe-184553.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 60 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.45267497961431835 Task times cpu: 0.9s wall: 1.3s 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-pbe-184553.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 61 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.31997868452037881 Task times cpu: 0.9s wall: 1.0s 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 58 current total bytes 0 0 maximum total bytes 140568 44838920 maximum total K-bytes 141 44839 maximum total M-bytes 1 45 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: 34.7s wall: 45.5s SLURM_JOB_ID: 101423 ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs] ------ ------------ --------- ------- -------- ------------------------------ 101423 eric.bylaska bsc120c 1 605 20.167 # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME