argument 1 = /people/bylaska/Work/SNWC/tifany-167578-perm/tifany-167578.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-167578-perm scratch_dir /people/bylaska/Work/SNWC/tifany-167578-perm ######################### START NWCHEM INPUT DECK - NWJOB 810811 ######################## # # queue_nwchem_JobId: 62ed62af92656839b47a0822 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-167578.nw #nwchem_output tifany-167578.out00 #nwchem_done tifany-167578.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-167578-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 167578 ######################## # # NWChemJobId: 62ed2f37366b104788698ce1 # # NWChem Input Generation (tnt_submit5) - The current time is Fri Aug 5 07:54:42 2022 # - adding tag homolumoresubmitjob:75948:homolumoresubmitjob osmiles:O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 167578 # - mformula = C6H5N2O6 # - name = /srv/arrows/Projects/Work/homolumo-75948.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O # - csmiles = O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O # - InChI = InChI=1S/C6H5N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,6,9-10H/t6-/m0/s1 # - InChIKey = DZEBBVDMCJNUSC-LURJTMIESA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # __ # \_ # \_ # O O # # # # # | | | # | | | # | | | # | # | # H __ N # _/ \_ _ # __ __/ \__ __ \_ # \__ __/ __ \__ __/ __ \__ # \__ _/ ___/ \_ __/ \___ # \_/ __/ \__. O # | _/ | # | | # | | # | | # | | # | | # | | # | | # | | # | __ | # |_ \___ ___________ O # __/ \_ \__ _/ __ # __/ \__ \_ __/ / \ # __/ \__ __/ /_/ | # \_ _/ / _/_ \ # H \__/ __/ _ \ # | __/ # | # | H H # | # | # | # # # # N # ___ __ # _/ _/ \___ # _/ \_ # / \_ # O \ O # # # # # title "swnc: cb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1" # #vtag= homolumoresubmitjob:75948:homolumoresubmitjob osmiles:O=N(=O)C1=C[CH]C(=C([C@H]1O)N(=O)=O)O:osmiles echo start dft-pbe0-167578 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz O -0.145782 -3.592494 -0.775845 N -0.718978 -2.493970 -0.714666 O -1.927704 -2.372066 -0.929617 C 0.018139 -1.347484 -0.374137 C 1.344614 -1.471986 -0.051588 C 2.076993 -0.395283 0.428065 C 1.436795 0.820277 0.710196 O 2.161828 1.817461 1.266427 C 0.088280 0.983425 0.414712 N -0.619401 2.149450 0.711922 O -1.744542 2.278657 0.185426 O -0.154826 3.009400 1.462256 C -0.671735 -0.029679 -0.394143 O -0.821762 0.404551 -1.759123 H 1.800536 -2.448158 -0.151668 H 3.132776 -0.500777 0.652191 H 3.056645 1.483788 1.363328 H -1.674199 -0.137821 0.025499 H -1.410324 1.163731 -1.694631 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N 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 pbe0 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.126000 1.576000 1.635000 1.635000 1.635000 1.635000 1.576000 1.635000 2.126000 1.576000 1.576000 2.096000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe0-167578.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 52 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe0-167578.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 53 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 167578 ######################## # queue_name: nwchem :queue_name # label:tifany-167578.nw curdir=raspberry:/Projects/ForTifany/tifany-167578 :label # ARROWS_PASSWORD:05291999:ARROWS_PASSWORD #submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-167578:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 810811 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = node065.local program = /scratch/nwchem date = Fri Aug 5 21:19:13 2022 compiled = Thu_Jul_14_23:58:04_2022 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-4026-g569e87ce0e ga revision = 5.8.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-167578-perm/tifany-167578.nw prefix = dft-pbe0-167578. data base = /people/bylaska/Work/SNWC/tifany-167578-perm/dft-pbe0-167578.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259196 doubles = 475.0 Mbytes stack = 62259201 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-167578-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-167578-perm NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 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 -0.14804407 -3.60092910 -0.77749872 2 N 7.0000 -0.72124007 -2.50240510 -0.71631972 3 O 8.0000 -1.92996607 -2.38050110 -0.93127072 4 C 6.0000 0.01587693 -1.35591910 -0.37579072 5 C 6.0000 1.34235193 -1.48042110 -0.05324172 6 C 6.0000 2.07473093 -0.40371810 0.42641128 7 C 6.0000 1.43453293 0.81184190 0.70854228 8 O 8.0000 2.15956593 1.80902590 1.26477328 9 C 6.0000 0.08601793 0.97498990 0.41305828 10 N 7.0000 -0.62166307 2.14101490 0.71026828 11 O 8.0000 -1.74680407 2.27022190 0.18377228 12 O 8.0000 -0.15708807 3.00096490 1.46060228 13 C 6.0000 -0.67399707 -0.03811410 -0.39579672 14 O 8.0000 -0.82402407 0.39611590 -1.76077672 15 H 1.0000 1.79827393 -2.45659310 -0.15332172 16 H 1.0000 3.13051393 -0.50921210 0.65053728 17 H 1.0000 3.05438293 1.47535290 1.36167428 18 H 1.0000 -1.67646107 -0.14625610 0.02384528 19 H 1.0000 -1.41258607 1.15529590 -1.69628472 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0442165923 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 19 geometry O -0.14804407 -3.60092910 -0.77749872 N -0.72124007 -2.50240510 -0.71631972 O -1.92996607 -2.38050110 -0.93127072 C 0.01587693 -1.35591910 -0.37579072 C 1.34235193 -1.48042110 -0.05324172 C 2.07473093 -0.40371810 0.42641128 C 1.43453293 0.81184190 0.70854228 O 2.15956593 1.80902590 1.26477328 C 0.08601793 0.97498990 0.41305828 N -0.62166307 2.14101490 0.71026828 O -1.74680407 2.27022190 0.18377228 O -0.15708807 3.00096490 1.46060228 C -0.67399707 -0.03811410 -0.39579672 O -0.82402407 0.39611590 -1.76077672 H 1.79827393 -2.45659310 -0.15332172 H 3.13051393 -0.50921210 0.65053728 H 3.05438293 1.47535290 1.36167428 H -1.67646107 -0.14625610 0.02384528 H -1.41258607 1.15529590 -1.69628472 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.34437 | 1.24059 3 O | 2 N | 2.33141 | 1.23373 4 C | 2 N | 2.65487 | 1.40490 5 C | 4 C | 2.59042 | 1.37079 6 C | 5 C | 2.62239 | 1.38771 7 C | 6 C | 2.65036 | 1.40251 8 O | 7 C | 2.55598 | 1.35257 9 C | 7 C | 2.62694 | 1.39012 10 N | 9 C | 2.63802 | 1.39598 11 O | 10 N | 2.36014 | 1.24893 12 O | 10 N | 2.32854 | 1.23221 13 C | 4 C | 2.81115 | 1.48759 13 C | 9 C | 2.83978 | 1.50275 14 O | 13 C | 2.72162 | 1.44022 15 H | 5 C | 2.04474 | 1.08203 16 H | 6 C | 2.04932 | 1.08445 17 H | 8 O | 1.81396 | 0.95991 18 H | 13 C | 2.06381 | 1.09212 19 H | 14 O | 1.81936 | 0.96277 ------------------------------------------------------------------------------ number of included internuclear distances: 19 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 122.11 1 O | 2 N | 4 C | 119.48 3 O | 2 N | 4 C | 118.40 2 N | 4 C | 5 C | 119.38 2 N | 4 C | 13 C | 118.45 5 C | 4 C | 13 C | 122.17 4 C | 5 C | 6 C | 121.44 4 C | 5 C | 15 H | 117.90 6 C | 5 C | 15 H | 120.64 5 C | 6 C | 7 C | 120.07 5 C | 6 C | 16 H | 120.65 7 C | 6 C | 16 H | 119.15 6 C | 7 C | 8 O | 118.49 6 C | 7 C | 9 C | 120.12 8 O | 7 C | 9 C | 121.39 7 C | 8 O | 17 H | 106.55 7 C | 9 C | 10 N | 122.99 7 C | 9 C | 13 C | 121.73 10 N | 9 C | 13 C | 114.92 9 C | 10 N | 11 O | 116.96 9 C | 10 N | 12 O | 121.43 11 O | 10 N | 12 O | 121.61 4 C | 13 C | 9 C | 110.82 4 C | 13 C | 14 O | 109.16 4 C | 13 C | 18 H | 109.44 9 C | 13 C | 14 O | 111.07 9 C | 13 C | 18 H | 108.92 14 O | 13 C | 18 H | 107.36 13 C | 14 O | 19 H | 103.77 ------------------------------------------------------------------------------ number of included internuclear angles: 29 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 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 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-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" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.27976272 -6.80476930 -1.46925953 1.576 2 -1.36294610 -4.72885995 -1.35364799 2.126 3 -3.64710704 -4.49849479 -1.75984648 1.576 4 0.03000305 -2.56231556 -0.71014149 1.635 5 2.53667733 -2.79759022 -0.10061226 1.635 6 3.92067296 -0.76291658 0.80580048 1.635 7 2.71087416 1.53415874 1.33895076 1.635 8 4.08098787 3.41856326 2.39007494 1.576 9 0.16255032 1.84246376 0.78056697 1.635 10 -1.17477286 4.04593150 1.34221243 2.126 11 -3.30098104 4.29009733 0.34727926 1.576 12 -0.29685340 5.67100137 2.76013809 1.576 13 -1.27366978 -0.07202520 -0.74794735 2.096 14 -1.55717970 0.74855052 -3.32738552 1.576 15 3.39824498 -4.64228782 -0.28973604 1.172 16 5.91581353 -0.96227133 1.22933721 1.172 17 5.77194681 2.78801272 2.57319128 1.172 18 -3.16805205 -0.27638395 0.04506105 1.172 19 -2.66940060 2.18319269 -3.20551332 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 62, 0 ) 0 2 ( 58, 0 ) 0 3 ( 59, 0 ) 0 4 ( 10, 0 ) 0 5 ( 38, 0 ) 0 6 ( 43, 0 ) 0 7 ( 29, 0 ) 0 8 ( 65, 0 ) 0 9 ( 8, 0 ) 0 10 ( 54, 0 ) 0 11 ( 57, 0 ) 0 12 ( 60, 0 ) 0 13 ( 35, 0 ) 0 14 ( 61, 0 ) 0 15 ( 61, 0 ) 0 16 ( 68, 0 ) 0 17 ( 61, 0 ) 0 18 ( 29, 0 ) 0 19 ( 48, 0 ) 0 number of -cosmo- surface points = 906 molecular surface = 185.098 angstrom**2 molecular volume = 103.552 angstrom**3 G(cav/disp) = 1.785 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 7.000 2.126 3 8.000 1.576 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 8.000 1.576 9 6.000 1.635 10 7.000 2.126 11 8.000 1.576 12 8.000 1.576 13 6.000 2.096 14 8.000 1.576 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 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 : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 Charge : -1 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 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 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12297E-06 Largest S eigenvalue : 8.77819E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.81D-06 2.34D-06 7.51D-06 8.78D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -785.79644839 Renormalizing density from 103.00 to 104 Non-variational initial energy ------------------------------ Total energy = -798.368678 1-e energy = -2951.016570 2-e energy = 1223.603675 HOMO = 0.002492 LUMO = 0.123970 Time after variat. SCF: 10.9 Time prior to 1st pass: 11.0 Grid integrated density: 103.996346050094 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62245092 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -790.7277199148 -1.72D+03 1.16D+01 6.51D+00 18.3 Grid integrated density: 104.000464647753 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -786.8956426664 3.83D+00 1.14D+01 3.02D+01 27.0 d= 0,ls=0.0,diis 3 -791.2153479246 -4.32D+00 2.50D-01 4.11D+00 34.6 d= 0,ls=0.0,diis 4 -791.7008284729 -4.85D-01 5.84D-03 5.33D-01 41.9 d= 0,ls=0.0,diis 5 -791.7557559663 -5.49D-02 1.30D-03 9.78D-02 49.4 Resetting Diis d= 0,ls=0.0,diis 6 -791.7626751137 -6.92D-03 5.25D-04 4.13D-02 56.9 d= 0,ls=0.0,diis 7 -791.7665670233 -3.89D-03 4.17D-04 6.53D-03 64.5 d= 0,ls=0.0,diis 8 -791.7638349704 2.73D-03 2.95D-04 3.54D-02 72.2 d= 0,ls=0.0,diis 9 -791.7671500027 -3.32D-03 4.57D-05 4.42D-04 79.7 d= 0,ls=0.0,diis 10 -791.7671934685 -4.35D-05 7.88D-06 1.66D-05 87.6 d= 0,ls=0.0,diis 11 -791.7671950264 -1.56D-06 5.21D-06 1.19D-06 95.3 d= 0,ls=0.0,diis 12 -791.7671950842 -5.78D-08 1.68D-06 8.75D-07 103.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241436 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -791.8597768327 -9.26D-02 4.28D-03 2.35D-02 111.8 d= 0,ls=0.0,diis 2 -791.8672141407 -7.44D-03 4.58D-04 1.94D-02 119.9 d= 0,ls=0.0,diis 3 -791.8689523089 -1.74D-03 2.83D-04 4.09D-03 128.1 d= 0,ls=0.0,diis 4 -791.8693950172 -4.43D-04 9.73D-05 8.34D-04 136.3 d= 0,ls=0.0,diis 5 -791.8694663994 -7.14D-05 3.67D-05 2.09D-04 144.9 d= 0,ls=0.0,diis 6 -791.8694856789 -1.93D-05 1.10D-05 2.11D-05 153.1 d= 0,ls=0.0,diis 7 -791.8694877957 -2.12D-06 4.11D-06 4.77D-06 161.3 d= 0,ls=0.0,diis 8 -791.8694883042 -5.08D-07 1.68D-06 3.65D-07 169.6 Total DFT energy = -791.869488304199 One electron energy = -2960.241642112129 Coulomb energy = 1323.569179574325 Exchange-Corr. energy = -99.220865004546 Nuclear repulsion energy = 929.044216592314 COSMO energy = 14.979622645837 Numeric. integr. density = 104.000003343391 Total iterative time = 158.7s COSMO solvation results ----------------------- gas phase energy = -791.767195084159 sol phase energy = -791.869488304199 (electrostatic) solvation energy = 0.102293220040 ( 64.19 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.925736D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551691 8 O s 191 0.469507 8 O s Vector 2 Occ=2.000000D+00 E=-1.922425D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.550550 12 O s 299 0.468616 12 O s 271 -0.035154 11 O s 272 -0.029886 11 O s 257 -0.028254 10 N s Vector 3 Occ=2.000000D+00 E=-1.922407D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.550551 11 O s 272 0.468626 11 O s 298 0.035155 12 O s 299 0.029961 12 O s 257 -0.025069 10 N s Vector 4 Occ=2.000000D+00 E=-1.922386D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551667 3 O s 56 0.469571 3 O s 41 -0.026302 2 N s Vector 5 Occ=2.000000D+00 E=-1.921944D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469574 1 O s 41 -0.026492 2 N s Vector 6 Occ=2.000000D+00 E=-1.921130D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469529 14 O s Vector 7 Occ=2.000000D+00 E=-1.461096D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557911 10 N s 245 0.465537 10 N s Vector 8 Occ=2.000000D+00 E=-1.460721D+01 MO Center= -7.2D-01, -2.5D+00, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557910 2 N s 29 0.465538 2 N s Vector 9 Occ=2.000000D+00 E=-1.032380D+01 MO Center= 1.4D+00, 8.1D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463080 7 C s 95 -0.029100 4 C s Vector 10 Occ=2.000000D+00 E=-1.029649D+01 MO Center= -6.7D-01, -3.8D-02, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563476 13 C s 326 0.462998 13 C s Vector 11 Occ=2.000000D+00 E=-1.026805D+01 MO Center= 8.6D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.026182D+01 MO Center= 1.7D-02, -1.4D+00, -3.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.562949 4 C s 83 0.462820 4 C s Vector 13 Occ=2.000000D+00 E=-1.025136D+01 MO Center= 1.3D+00, -1.5D+00, -5.4D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.562874 5 C s 110 0.462829 5 C s Vector 14 Occ=2.000000D+00 E=-1.022677D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563198 6 C s 137 0.463069 6 C s 95 -0.028008 4 C s 149 0.027728 6 C s Vector 15 Occ=2.000000D+00 E=-1.253119D+00 MO Center= -7.5D-01, 2.3D+00, 7.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.400095 10 N s 303 0.267791 12 O s 276 0.251003 11 O s 257 0.206724 10 N s 307 0.207316 12 O s 280 0.190211 11 O s 253 0.158345 10 N s 245 -0.143166 10 N s 311 -0.103789 12 O s 299 -0.095647 12 O s Vector 16 Occ=2.000000D+00 E=-1.251318D+00 MO Center= -8.9D-01, -2.7D+00, -7.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.400421 2 N s 60 0.268310 3 O s 6 0.253068 1 O s 41 0.203235 2 N s 64 0.203362 3 O s 10 0.195122 1 O s 37 0.150199 2 N s 29 -0.143209 2 N s 14 -0.097696 1 O s 56 -0.095783 3 O s Vector 17 Occ=2.000000D+00 E=-1.120618D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.500662 8 O s 199 0.426641 8 O s 168 0.180717 7 C s 191 -0.175997 8 O s 190 -0.109365 8 O s 173 -0.087991 7 C px 399 0.084778 17 H s 226 -0.080709 9 C s 174 -0.079982 7 C py 197 -0.076195 8 O py Vector 18 Occ=2.000000D+00 E=-1.074816D+00 MO Center= -8.2D-01, 1.4D+00, 2.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.288121 12 O s 276 0.275260 11 O s 357 0.253493 14 O s 307 -0.250859 12 O s 280 0.242874 11 O s 361 0.216492 14 O s 6 -0.117415 1 O s 250 -0.113368 10 N px 330 0.104994 13 C s 299 0.101155 12 O s Vector 19 Occ=2.000000D+00 E=-1.070085D+00 MO Center= -8.9D-01, -2.1D+00, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.337136 1 O s 60 -0.327441 3 O s 10 0.297349 1 O s 64 -0.288923 3 O s 34 0.157998 2 N px 276 0.136036 11 O s 303 -0.132410 12 O s 280 0.121002 11 O s 2 -0.118542 1 O s 307 -0.116302 12 O s Vector 20 Occ=2.000000D+00 E=-1.059240D+00 MO Center= -8.8D-01, 7.3D-01, -9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.426394 14 O s 361 0.366994 14 O s 276 -0.192166 11 O s 280 -0.168841 11 O s 303 0.158667 12 O s 353 -0.150187 14 O s 307 0.142287 12 O s 330 0.140984 13 C s 352 -0.093353 14 O s 60 -0.091178 3 O s Vector 21 Occ=2.000000D+00 E=-9.054323D-01 MO Center= 4.0D-01, -2.8D-01, 1.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.226206 4 C s 222 0.206172 9 C s 114 0.199029 5 C s 95 0.197071 4 C s 41 -0.163089 2 N s 149 -0.156302 6 C s 91 0.155145 4 C s 141 0.153988 6 C s 168 0.152922 7 C s 226 0.148970 9 C s Vector 22 Occ=2.000000D+00 E=-8.580925D-01 MO Center= -8.3D-02, 1.0D-01, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.261533 9 C s 257 -0.231479 10 N s 87 -0.219432 4 C s 41 0.167730 2 N s 253 0.152268 10 N s 114 -0.141983 5 C s 226 0.137127 9 C s 280 -0.130158 11 O s 276 -0.129429 11 O s 249 0.127223 10 N s Vector 23 Occ=2.000000D+00 E=-8.119644D-01 MO Center= 7.1D-01, -4.8D-01, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280839 6 C s 145 0.165279 6 C s 168 0.160788 7 C s 114 0.154363 5 C s 37 -0.143721 2 N s 87 -0.132663 4 C s 33 -0.124558 2 N s 41 0.122131 2 N s 60 0.113847 3 O s 64 0.114047 3 O s Vector 24 Occ=2.000000D+00 E=-7.309294D-01 MO Center= -3.0D-01, 9.7D-02, -1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.310039 13 C s 334 0.183362 13 C s 249 -0.178059 10 N s 253 -0.176044 10 N s 114 -0.141632 5 C s 307 0.139983 12 O s 303 0.131290 12 O s 357 -0.123811 14 O s 224 -0.120687 9 C py 326 -0.117170 13 C s Vector 25 Occ=2.000000D+00 E=-7.212018D-01 MO Center= 7.2D-01, -2.1D-01, 2.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.286494 7 C s 114 -0.225258 5 C s 172 0.189460 7 C s 33 0.174364 2 N s 37 0.168375 2 N s 95 0.133864 4 C s 64 -0.131684 3 O s 118 -0.129052 5 C s 60 -0.125628 3 O s 149 -0.125385 6 C s Vector 26 Occ=2.000000D+00 E=-6.576474D-01 MO Center= 1.0D+00, -4.6D-02, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.241339 6 C s 145 0.213317 6 C s 149 -0.200999 6 C s 95 0.199509 4 C s 114 -0.155821 5 C s 118 -0.141172 5 C s 196 0.128369 8 O px 64 -0.124279 3 O s 33 0.120451 2 N s 170 -0.119027 7 C py Vector 27 Occ=2.000000D+00 E=-6.094161D-01 MO Center= -2.4D-01, 6.4D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.224156 12 O s 249 -0.193353 10 N s 303 0.192288 12 O s 253 -0.177682 10 N s 280 0.173868 11 O s 10 -0.166056 1 O s 226 0.161070 9 C s 340 0.152063 13 C py 33 0.149252 2 N s 276 0.144737 11 O s Vector 28 Occ=2.000000D+00 E=-5.901358D-01 MO Center= 4.7D-01, 5.5D-01, 4.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.159756 8 O px 307 -0.139199 12 O s 149 -0.121244 6 C s 303 -0.115171 12 O s 200 0.113507 8 O px 251 0.113069 10 N py 95 0.107288 4 C s 192 0.107519 8 O px 334 -0.105820 13 C s 280 -0.105005 11 O s Vector 29 Occ=2.000000D+00 E=-5.799016D-01 MO Center= -1.1D-01, -1.1D+00, -3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.254234 6 C s 95 0.247159 4 C s 64 -0.215006 3 O s 10 -0.181600 1 O s 60 -0.180294 3 O s 196 -0.152012 8 O px 6 -0.151172 1 O s 33 0.140473 2 N s 61 0.137609 3 O px 37 0.126803 2 N s Vector 30 Occ=2.000000D+00 E=-5.575922D-01 MO Center= -5.4D-01, -8.4D-02, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.172857 2 N pz 252 0.130831 10 N pz 250 -0.127747 10 N px 32 0.109485 2 N pz 40 0.108603 2 N pz 280 -0.102489 11 O s 279 0.096477 11 O pz 333 0.094065 13 C pz 63 0.092146 3 O pz 9 0.090523 1 O pz Vector 31 Occ=2.000000D+00 E=-5.491352D-01 MO Center= -7.1D-01, 1.1D+00, 3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.243399 10 N pz 248 0.154524 10 N pz 36 -0.145230 2 N pz 256 0.145949 10 N pz 277 -0.134593 11 O px 251 -0.124544 10 N py 280 0.118233 11 O s 305 -0.114409 12 O py 281 -0.099246 11 O px 276 0.095572 11 O s Vector 32 Occ=2.000000D+00 E=-5.463958D-01 MO Center= -3.8D-01, -5.5D-01, -4.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -0.156641 12 O s 10 0.145229 1 O s 36 0.142744 2 N pz 64 -0.132695 3 O s 34 -0.128433 2 N px 280 0.127620 11 O s 303 -0.123709 12 O s 8 -0.119708 1 O py 6 0.115777 1 O s 250 0.109716 10 N px Vector 33 Occ=2.000000D+00 E=-5.338322D-01 MO Center= -7.1D-02, 1.3D-02, 5.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.255706 4 C s 149 -0.250593 6 C s 280 0.187091 11 O s 250 0.169170 10 N px 276 0.140147 11 O s 87 0.128590 4 C s 35 -0.126722 2 N py 115 -0.123882 5 C px 277 -0.120115 11 O px 169 0.110297 7 C px Vector 34 Occ=2.000000D+00 E=-5.325919D-01 MO Center= -5.7D-01, -6.1D-01, -1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.186077 3 O s 10 0.180458 1 O s 307 0.177615 12 O s 34 -0.163486 2 N px 61 0.152893 3 O px 8 -0.147635 1 O py 6 0.133615 1 O s 60 -0.133678 3 O s 303 0.130461 12 O s 251 -0.107272 10 N py Vector 35 Occ=2.000000D+00 E=-5.237899D-01 MO Center= -7.3D-01, 4.4D-02, -5.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.166051 2 N pz 359 -0.160724 14 O py 358 0.142834 14 O px 420 -0.130541 19 H s 333 -0.128760 13 C pz 361 0.128107 14 O s 307 0.125052 12 O s 363 -0.113789 14 O py 334 -0.111726 13 C s 355 -0.109824 14 O py Vector 36 Occ=2.000000D+00 E=-5.020597D-01 MO Center= 5.4D-01, -5.6D-01, -3.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.157592 6 C s 95 0.153869 4 C s 116 -0.154469 5 C py 199 -0.142055 8 O s 197 -0.134859 8 O py 380 0.123952 15 H s 64 -0.121622 3 O s 61 0.118100 3 O px 34 -0.114550 2 N px 332 0.114995 13 C py Vector 37 Occ=2.000000D+00 E=-4.701010D-01 MO Center= 3.2D-01, 2.2D-01, -6.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.198827 13 C px 142 0.141952 6 C px 327 0.130898 13 C px 390 0.125500 16 H s 168 -0.113390 7 C s 410 -0.113953 18 H s 149 0.111086 6 C s 359 0.110400 14 O py 95 -0.109178 4 C s 41 0.108237 2 N s Vector 38 Occ=2.000000D+00 E=-4.559334D-01 MO Center= 8.2D-01, -4.4D-02, -8.3D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 360 0.151452 14 O pz 116 0.141674 5 C py 332 0.140325 13 C py 142 -0.136986 6 C px 364 0.129452 14 O pz 199 0.117978 8 O s 197 0.113893 8 O py 390 -0.105827 16 H s 356 0.102163 14 O pz 112 0.097658 5 C py Vector 39 Occ=2.000000D+00 E=-4.417937D-01 MO Center= 1.5D+00, 1.1D+00, 7.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.272918 8 O pz 95 -0.246913 4 C s 149 0.244516 6 C s 202 0.243973 8 O pz 171 0.185929 7 C pz 194 0.182270 8 O pz 167 0.116976 7 C pz 196 -0.110715 8 O px 233 -0.107519 9 C pz 231 -0.094693 9 C px Vector 40 Occ=2.000000D+00 E=-4.215166D-01 MO Center= 1.5D+00, 1.1D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.204373 8 O py 142 0.163171 6 C px 201 0.161460 8 O py 390 0.143510 16 H s 115 -0.142449 5 C px 193 0.138392 8 O py 199 0.125238 8 O s 138 0.109851 6 C px 389 0.109620 16 H s 360 0.106376 14 O pz Vector 41 Occ=2.000000D+00 E=-4.029116D-01 MO Center= 6.8D-01, 5.3D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 360 0.188503 14 O pz 197 -0.183481 8 O py 95 0.179553 4 C s 149 -0.178060 6 C s 364 0.165110 14 O pz 361 -0.159951 14 O s 201 -0.153582 8 O py 199 -0.142156 8 O s 170 0.129926 7 C py 356 0.127705 14 O pz Vector 42 Occ=2.000000D+00 E=-3.801437D-01 MO Center= 1.2D-01, -1.4D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -0.149775 14 O s 359 0.148801 14 O py 95 0.136326 4 C s 363 0.129561 14 O py 149 -0.127895 6 C s 88 -0.124855 4 C px 380 0.125457 15 H s 115 0.117294 5 C px 331 0.113603 13 C px 89 0.110364 4 C py Vector 43 Occ=2.000000D+00 E=-3.465934D-01 MO Center= 8.9D-01, -7.1D-01, 4.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.213138 5 C pz 198 -0.164119 8 O pz 144 0.157314 6 C pz 121 0.154377 5 C pz 202 -0.152999 8 O pz 90 0.138183 4 C pz 113 0.133400 5 C pz 63 -0.126798 3 O pz 67 -0.118585 3 O pz 148 0.116371 6 C pz Vector 44 Occ=2.000000D+00 E=-3.330432D-01 MO Center= -6.8D-01, 7.7D-01, 2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.201685 11 O py 257 0.197310 10 N s 282 0.194037 11 O py 305 0.160346 12 O py 309 0.141821 12 O py 274 0.139133 11 O py 304 -0.138334 12 O px 308 -0.137504 12 O px 62 -0.132479 3 O py 66 -0.127957 3 O py Vector 45 Occ=2.000000D+00 E=-3.323493D-01 MO Center= -9.4D-01, -1.2D+00, -5.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.196897 3 O py 66 0.192340 3 O py 41 -0.170935 2 N s 278 0.168370 11 O py 9 0.162350 1 O pz 282 0.161762 11 O py 13 0.151546 1 O pz 58 0.135588 3 O py 8 0.126919 1 O py 11 0.121181 1 O px Vector 46 Occ=2.000000D+00 E=-3.282029D-01 MO Center= -9.1D-01, -1.2D+00, -3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.248872 1 O pz 63 -0.239468 3 O pz 13 0.231504 1 O pz 67 -0.222344 3 O pz 149 0.191227 6 C s 95 -0.186699 4 C s 5 0.167595 1 O pz 59 -0.161418 3 O pz 278 -0.150598 11 O py 282 -0.142886 11 O py Vector 47 Occ=2.000000D+00 E=-3.270655D-01 MO Center= -9.1D-01, 1.1D+00, 2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.240330 11 O pz 283 0.227569 11 O pz 306 -0.174645 12 O pz 310 -0.166845 12 O pz 275 0.162636 11 O pz 305 0.141735 12 O py 309 0.128427 12 O py 277 -0.125179 11 O px 63 0.118428 3 O pz 281 -0.117458 11 O px Vector 48 Occ=2.000000D+00 E=-3.117103D-01 MO Center= -9.1D-01, -4.1D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240994 14 O px 362 0.231493 14 O px 359 0.185904 14 O py 363 0.183771 14 O py 62 0.181918 3 O py 66 0.169510 3 O py 354 0.163478 14 O px 7 -0.144615 1 O px 11 -0.132507 1 O px 355 0.125763 14 O py Vector 49 Occ=2.000000D+00 E=-3.068287D-01 MO Center= -8.0D-01, 1.3D+00, 4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.260247 12 O px 308 0.241734 12 O px 278 0.220933 11 O py 282 0.218203 11 O py 300 0.177981 12 O px 62 -0.160342 3 O py 66 -0.154787 3 O py 274 0.149644 11 O py 279 0.131841 11 O pz 309 -0.129857 12 O py Vector 50 Occ=2.000000D+00 E=-3.024896D-01 MO Center= -7.0D-01, -1.2D+00, -4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.243194 1 O px 11 0.229892 1 O px 149 0.222929 6 C s 95 -0.213510 4 C s 62 -0.206973 3 O py 66 -0.201193 3 O py 3 0.166541 1 O px 304 -0.151193 12 O px 308 -0.145200 12 O px 58 -0.140866 3 O py Vector 51 Occ=2.000000D+00 E=-2.734572D-01 MO Center= 4.5D-01, 5.5D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.215867 9 C pz 198 -0.172726 8 O pz 202 -0.168115 8 O pz 229 0.157606 9 C pz 90 -0.145747 4 C pz 171 0.141446 7 C pz 221 0.136171 9 C pz 94 -0.122381 4 C pz 175 0.120639 7 C pz 194 -0.115890 8 O pz Vector 52 Occ=2.000000D+00 E=-2.156444D-01 MO Center= 3.6D-01, -4.1D-01, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.208326 6 C pz 144 -0.204142 6 C pz 94 0.203064 4 C pz 90 0.197894 4 C pz 225 0.149707 9 C pz 229 0.147994 9 C pz 140 -0.129506 6 C pz 86 0.125242 4 C pz 13 -0.120816 1 O pz 67 -0.117609 3 O pz Vector 53 Occ=0.000000D+00 E=-9.496031D-02 MO Center= 2.9D-02, -1.6D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.223524 2 N pz 175 0.200836 7 C pz 36 0.193808 2 N pz 121 -0.193463 5 C pz 256 -0.176319 10 N pz 171 0.171952 7 C pz 117 -0.170253 5 C pz 67 -0.159972 3 O pz 252 -0.158617 10 N pz 125 -0.148609 5 C pz Vector 54 Occ=0.000000D+00 E=-5.107711D-02 MO Center= -3.1D-01, -1.4D-01, -2.6D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.497101 6 C s 95 -0.432726 4 C s 340 -0.399057 13 C py 412 -0.284388 18 H s 40 0.279367 2 N pz 98 -0.254356 4 C pz 233 -0.235622 9 C pz 36 0.232918 2 N pz 44 0.229193 2 N pz 422 0.227736 19 H s Vector 55 Occ=0.000000D+00 E= 3.088766D-03 MO Center= 6.7D-01, -7.8D-02, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.616289 4 C s 149 -3.411502 6 C s 412 -1.752456 18 H s 382 -1.718666 15 H s 150 1.686878 6 C px 97 1.596794 4 C py 339 -1.547900 13 C px 231 1.488265 9 C px 392 -1.466504 16 H s 340 1.439735 13 C py Vector 56 Occ=0.000000D+00 E= 1.699081D-02 MO Center= 9.1D-01, 4.6D-01, 3.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 2.927076 18 H s 392 -2.696004 16 H s 150 2.642036 6 C px 257 2.308925 10 N s 231 2.077549 9 C px 149 -1.596483 6 C s 339 1.555167 13 C px 95 1.484066 4 C s 96 1.237772 4 C px 338 -1.117670 13 C s Vector 57 Occ=0.000000D+00 E= 2.333390D-02 MO Center= 1.8D+00, -1.0D+00, 5.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.671246 15 H s 124 2.724096 5 C py 340 2.319081 13 C py 97 -1.904556 4 C py 232 -1.543227 9 C py 149 -1.271499 6 C s 41 -1.253047 2 N s 177 1.204409 7 C px 122 -1.198047 5 C s 402 -1.182655 17 H s Vector 58 Occ=0.000000D+00 E= 3.245275D-02 MO Center= -7.1D-01, 3.9D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.553894 18 H s 339 2.335215 13 C px 422 -1.967681 19 H s 341 -1.613402 13 C pz 340 1.348631 13 C py 98 1.228508 4 C pz 231 -1.222540 9 C px 41 0.974832 2 N s 95 -0.951494 4 C s 149 0.907488 6 C s Vector 59 Occ=0.000000D+00 E= 3.705566D-02 MO Center= 1.4D-01, -6.1D-01, 1.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 1.500149 18 H s 98 1.261055 4 C pz 392 -1.210795 16 H s 150 0.944328 6 C px 125 -0.903363 5 C pz 339 0.833711 13 C px 231 0.726393 9 C px 340 -0.566577 13 C py 44 -0.500988 2 N pz 258 -0.496147 10 N px Vector 60 Occ=0.000000D+00 E= 4.858079D-02 MO Center= 1.2D+00, -6.1D-01, 9.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.283270 6 C s 392 -4.626420 16 H s 95 -4.259701 4 C s 382 3.387383 15 H s 41 -3.265778 2 N s 257 -3.220973 10 N s 97 -2.838400 4 C py 123 -2.744638 5 C px 124 2.698230 5 C py 231 -2.626529 9 C px Vector 61 Occ=0.000000D+00 E= 5.349578D-02 MO Center= 1.4D-01, 2.6D-01, 2.8D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.738145 4 C s 149 -6.658980 6 C s 232 4.643592 9 C py 257 -3.836520 10 N s 97 2.906546 4 C py 177 2.898779 7 C px 402 -1.745736 17 H s 392 1.568636 16 H s 68 1.497110 3 O s 178 -1.448255 7 C py Vector 62 Occ=0.000000D+00 E= 6.170434D-02 MO Center= 1.2D+00, -4.6D-01, 1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.857245 2 N s 392 -5.598626 16 H s 150 5.013633 6 C px 382 4.838958 15 H s 177 -4.127821 7 C px 95 -3.702973 4 C s 257 3.593452 10 N s 96 3.273772 4 C px 231 3.153424 9 C px 123 -2.705888 5 C px Vector 63 Occ=0.000000D+00 E= 7.479795D-02 MO Center= 8.0D-01, 3.8D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.452707 4 C s 149 -4.968677 6 C s 340 2.970866 13 C py 422 -2.265329 19 H s 150 1.938027 6 C px 257 -1.753753 10 N s 233 1.680812 9 C pz 232 1.626819 9 C py 96 1.380216 4 C px 98 1.357062 4 C pz Vector 64 Occ=0.000000D+00 E= 7.877333D-02 MO Center= 9.0D-01, -9.9D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.559854 4 C pz 257 -1.520304 10 N s 382 1.368434 15 H s 341 -1.287318 13 C pz 179 1.197804 7 C pz 339 1.113517 13 C px 95 -1.006643 4 C s 392 -0.962917 16 H s 231 -0.924779 9 C px 284 0.927980 11 O s Vector 65 Occ=0.000000D+00 E= 8.862704D-02 MO Center= 1.3D-01, -6.3D-01, -2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.947110 16 H s 382 -2.892155 15 H s 150 -2.808991 6 C px 232 2.679891 9 C py 14 -2.280550 1 O s 231 -2.136421 9 C px 43 -2.082807 2 N py 412 -1.982074 18 H s 96 -1.922770 4 C px 311 -1.879686 12 O s Vector 66 Occ=0.000000D+00 E= 9.134690D-02 MO Center= 2.7D-01, 1.1D+00, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.384953 4 C s 149 -11.307308 6 C s 257 -4.337492 10 N s 231 3.979597 9 C px 232 3.967743 9 C py 178 -3.702694 7 C py 340 3.142394 13 C py 341 3.074436 13 C pz 177 2.765925 7 C px 150 2.690690 6 C px Vector 67 Occ=0.000000D+00 E= 9.840836D-02 MO Center= -1.1D-01, 4.5D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.072186 4 C s 149 -10.639541 6 C s 340 6.442985 13 C py 178 -5.299684 7 C py 41 -4.771988 2 N s 97 -3.085348 4 C py 177 2.719971 7 C px 68 2.114876 3 O s 150 2.059900 6 C px 341 2.026446 13 C pz Vector 68 Occ=0.000000D+00 E= 1.090985D-01 MO Center= 2.2D+00, 1.4D-01, 9.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.215274 4 C s 149 -10.009085 6 C s 150 6.374569 6 C px 41 6.018910 2 N s 97 5.524944 4 C py 231 4.787683 9 C px 96 4.205479 4 C px 392 -4.143241 16 H s 340 4.063828 13 C py 177 3.361506 7 C px Vector 69 Occ=0.000000D+00 E= 1.147152D-01 MO Center= 2.6D-03, -5.8D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.433409 4 C s 339 -5.526140 13 C px 41 -5.274244 2 N s 412 -4.904347 18 H s 149 -4.816705 6 C s 231 3.746787 9 C px 150 3.600472 6 C px 230 3.583607 9 C s 392 -3.529164 16 H s 176 2.789418 7 C s Vector 70 Occ=0.000000D+00 E= 1.182825D-01 MO Center= 4.5D-01, -6.2D-01, 4.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.843399 13 C px 392 -5.476821 16 H s 412 5.288762 18 H s 150 4.845514 6 C px 124 -3.512708 5 C py 340 -3.333481 13 C py 41 -3.233559 2 N s 233 3.146995 9 C pz 179 -3.087359 7 C pz 178 -2.978226 7 C py Vector 71 Occ=0.000000D+00 E= 1.230673D-01 MO Center= -2.0D-01, 6.8D-01, 5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.731946 10 N s 232 -7.283620 9 C py 231 4.289727 9 C px 412 4.287106 18 H s 311 -3.952142 12 O s 178 3.426281 7 C py 97 -3.403042 4 C py 230 -2.948844 9 C s 177 2.892356 7 C px 284 -2.848789 11 O s Vector 72 Occ=0.000000D+00 E= 1.238409D-01 MO Center= 9.4D-01, -5.4D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.153805 6 C s 392 -3.964693 16 H s 95 -3.851477 4 C s 98 3.707388 4 C pz 124 -3.677812 5 C py 150 3.600911 6 C px 382 -3.232411 15 H s 340 -2.489834 13 C py 177 -2.415530 7 C px 41 2.173995 2 N s Vector 73 Occ=0.000000D+00 E= 1.308544D-01 MO Center= 5.7D-01, 3.6D-01, 9.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.581160 10 N s 412 -4.472322 18 H s 95 -4.147907 4 C s 339 -4.032209 13 C px 149 3.693529 6 C s 233 3.478599 9 C pz 179 -3.381724 7 C pz 340 -3.159026 13 C py 150 -3.116739 6 C px 392 3.008933 16 H s Vector 74 Occ=0.000000D+00 E= 1.331827D-01 MO Center= 1.4D-01, -3.9D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.656284 4 C s 149 -20.439375 6 C s 231 8.995130 9 C px 178 -7.964168 7 C py 232 6.809778 9 C py 233 5.101559 9 C pz 339 -4.778710 13 C px 123 4.105889 5 C px 258 -4.026959 10 N px 412 -3.751351 18 H s Vector 75 Occ=0.000000D+00 E= 1.400672D-01 MO Center= 7.5D-01, 3.1D-01, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.993966 2 N s 95 -5.092849 4 C s 149 4.695992 6 C s 311 3.737567 12 O s 284 -3.377674 11 O s 258 -3.334493 10 N px 233 3.237437 9 C pz 260 -3.148696 10 N pz 177 -2.774171 7 C px 178 2.346651 7 C py Vector 76 Occ=0.000000D+00 E= 1.438072D-01 MO Center= 7.5D-01, -7.1D-02, -1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.297056 4 C s 149 -6.137094 6 C s 41 -5.698683 2 N s 341 5.684470 13 C pz 98 -4.703059 4 C pz 231 4.423611 9 C px 151 -3.729951 6 C py 150 3.587358 6 C px 124 3.489272 5 C py 178 3.426455 7 C py Vector 77 Occ=0.000000D+00 E= 1.499238D-01 MO Center= 1.1D-01, -1.1D-01, -4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.122356 4 C s 149 -18.371410 6 C s 340 11.713360 13 C py 177 8.046347 7 C px 124 3.980367 5 C py 151 -3.950289 6 C py 365 -3.704390 14 O s 232 -3.455962 9 C py 422 -2.971555 19 H s 123 2.920736 5 C px Vector 78 Occ=0.000000D+00 E= 1.567247D-01 MO Center= 1.2D+00, -1.2D+00, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 9.033317 15 H s 150 8.654476 6 C px 392 -7.984242 16 H s 124 7.825544 5 C py 123 -5.775529 5 C px 233 4.622301 9 C pz 41 -4.569098 2 N s 341 -4.385835 13 C pz 98 3.638011 4 C pz 14 3.580156 1 O s Vector 79 Occ=0.000000D+00 E= 1.649253D-01 MO Center= 7.7D-01, -8.3D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.901371 4 C s 149 -5.995951 6 C s 98 -5.918311 4 C pz 341 5.682595 13 C pz 125 5.618979 5 C pz 179 5.158530 7 C pz 382 5.007596 15 H s 152 -4.602958 6 C pz 177 4.625666 7 C px 41 -4.422490 2 N s Vector 80 Occ=0.000000D+00 E= 1.686785D-01 MO Center= 1.1D+00, -8.8D-01, 3.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.405480 4 C s 149 -12.310387 6 C s 177 6.607243 7 C px 124 5.764584 5 C py 340 5.436864 13 C py 233 5.153275 9 C pz 179 -4.977073 7 C pz 152 3.993710 6 C pz 123 3.517406 5 C px 382 3.198638 15 H s Vector 81 Occ=0.000000D+00 E= 1.765966D-01 MO Center= -2.4D-01, -3.3D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.872118 6 C s 95 13.138243 4 C s 340 11.003384 13 C py 42 -7.782186 2 N px 68 -6.524442 3 O s 177 6.376015 7 C px 257 -6.101411 10 N s 14 5.660373 1 O s 284 5.608886 11 O s 96 4.787286 4 C px Vector 82 Occ=0.000000D+00 E= 1.769473D-01 MO Center= 1.1D+00, -2.1D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.788826 6 C px 392 -9.191109 16 H s 41 5.298681 2 N s 96 5.246369 4 C px 177 -4.978781 7 C px 341 4.887359 13 C pz 178 -4.653917 7 C py 123 -4.233334 5 C px 231 4.243918 9 C px 382 3.750417 15 H s Vector 83 Occ=0.000000D+00 E= 1.900028D-01 MO Center= 2.4D-01, -1.8D-01, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 65.712902 4 C s 149 -66.005604 6 C s 178 -23.330888 7 C py 231 18.892971 9 C px 232 17.333421 9 C py 177 16.268156 7 C px 340 13.989767 13 C py 123 13.324492 5 C px 233 12.166766 9 C pz 230 9.368925 9 C s Vector 84 Occ=0.000000D+00 E= 1.955359D-01 MO Center= 1.8D-01, -2.7D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.343438 6 C s 95 -15.666390 4 C s 257 -8.506267 10 N s 97 -8.080909 4 C py 231 -7.412830 9 C px 41 -6.501107 2 N s 177 -6.138712 7 C px 123 -5.861167 5 C px 178 4.963084 7 C py 311 4.038201 12 O s Vector 85 Occ=0.000000D+00 E= 2.002809D-01 MO Center= -6.4D-01, -3.5D-01, -8.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.670786 4 C s 149 -17.855159 6 C s 232 11.224662 9 C py 257 -9.286576 10 N s 97 8.577550 4 C py 178 -6.001283 7 C py 339 -4.755335 13 C px 231 4.607140 9 C px 43 -4.240229 2 N py 96 4.089101 4 C px Vector 86 Occ=0.000000D+00 E= 2.054017D-01 MO Center= 5.4D-01, -3.5D-01, -3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.894547 6 C s 95 -22.990921 4 C s 231 -13.284756 9 C px 97 -7.623238 4 C py 150 -6.947584 6 C px 233 -6.471893 9 C pz 178 6.334703 7 C py 41 -5.585812 2 N s 338 5.294835 13 C s 96 -5.191458 4 C px Vector 87 Occ=0.000000D+00 E= 2.091417D-01 MO Center= 3.6D-01, -4.5D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.787970 2 N s 97 11.758921 4 C py 232 7.372881 9 C py 340 -7.214697 13 C py 150 -5.928587 6 C px 231 -5.874418 9 C px 98 5.664422 4 C pz 14 -5.625880 1 O s 177 4.970663 7 C px 392 4.977179 16 H s Vector 88 Occ=0.000000D+00 E= 2.151282D-01 MO Center= -3.3D-01, -6.3D-02, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.254239 10 N s 41 -11.084897 2 N s 232 -10.022976 9 C py 97 -9.368360 4 C py 340 4.982212 13 C py 311 -4.804067 12 O s 233 -4.339510 9 C pz 95 -3.336733 4 C s 14 3.245899 1 O s 149 2.981428 6 C s Vector 89 Occ=0.000000D+00 E= 2.196997D-01 MO Center= 1.1D-01, 1.1D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.074114 10 N s 149 -5.032641 6 C s 231 4.577796 9 C px 124 -3.757168 5 C py 382 -3.363498 15 H s 123 3.150619 5 C px 284 -2.837532 11 O s 95 2.801161 4 C s 178 -2.682661 7 C py 412 2.074514 18 H s Vector 90 Occ=0.000000D+00 E= 2.229550D-01 MO Center= -3.5D-02, -4.9D-01, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.379357 6 C s 95 10.615084 4 C s 41 7.116003 2 N s 257 -6.453843 10 N s 340 6.333151 13 C py 98 4.881794 4 C pz 177 3.313933 7 C px 97 3.004869 4 C py 232 2.934608 9 C py 124 1.991940 5 C py Vector 91 Occ=0.000000D+00 E= 2.315865D-01 MO Center= -1.1D-01, 7.8D-02, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 7.853514 9 C py 340 -5.450356 13 C py 95 -4.796626 4 C s 257 -4.547990 10 N s 149 4.224515 6 C s 231 -3.628400 9 C px 41 3.600099 2 N s 98 3.589200 4 C pz 259 -3.540325 10 N py 178 -3.113982 7 C py Vector 92 Occ=0.000000D+00 E= 2.406078D-01 MO Center= -1.9D-01, 7.6D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.997264 4 C s 149 -15.311855 6 C s 232 10.371315 9 C py 178 -10.143068 7 C py 257 -10.034354 10 N s 97 6.332291 4 C py 41 5.646057 2 N s 150 5.507723 6 C px 233 4.476803 9 C pz 230 4.162981 9 C s Vector 93 Occ=0.000000D+00 E= 2.442568D-01 MO Center= 2.3D-01, -3.3D-01, 5.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.152786 2 N s 150 10.475510 6 C px 96 7.961130 4 C px 97 7.590098 4 C py 231 6.809199 9 C px 392 -6.610920 16 H s 68 -5.611627 3 O s 42 -4.746683 2 N px 123 -4.630798 5 C px 258 -4.182838 10 N px Vector 94 Occ=0.000000D+00 E= 2.516504D-01 MO Center= -3.2D-01, 5.2D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.178601 6 C s 95 -18.170191 4 C s 257 -11.893957 10 N s 177 -10.489170 7 C px 340 -8.048366 13 C py 231 -7.091278 9 C px 123 -5.400226 5 C px 341 -5.086639 13 C pz 311 4.817215 12 O s 41 -4.607960 2 N s Vector 95 Occ=0.000000D+00 E= 2.580144D-01 MO Center= 4.2D-02, -1.2D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.715688 10 N s 41 3.680274 2 N s 98 -2.418235 4 C pz 284 -1.893752 11 O s 123 1.870068 5 C px 91 -1.853554 4 C s 365 1.848007 14 O s 172 -1.815403 7 C s 232 -1.801307 9 C py 149 -1.688610 6 C s Vector 96 Occ=0.000000D+00 E= 2.638531D-01 MO Center= 2.1D-02, 4.9D-02, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.881496 4 C s 149 -16.002954 6 C s 340 15.503513 13 C py 177 7.450221 7 C px 257 -5.010709 10 N s 258 4.293662 10 N px 42 -3.942722 2 N px 178 -3.830371 7 C py 233 3.679338 9 C pz 232 -3.456774 9 C py Vector 97 Occ=0.000000D+00 E= 2.696429D-01 MO Center= 4.6D-01, 6.7D-01, 2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.255304 4 C s 149 -8.343692 6 C s 260 -4.438289 10 N pz 177 3.779816 7 C px 311 3.275736 12 O s 41 -2.977414 2 N s 341 -2.850366 13 C pz 284 -2.817094 11 O s 98 2.683620 4 C pz 259 -2.560383 10 N py Vector 98 Occ=0.000000D+00 E= 2.748356D-01 MO Center= -2.3D-01, -5.4D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.366975 6 C s 231 -6.821345 9 C px 257 -6.347064 10 N s 95 -5.781155 4 C s 338 3.798175 13 C s 340 3.647249 13 C py 258 3.388080 10 N px 341 -3.262282 13 C pz 284 2.636799 11 O s 260 2.623599 10 N pz Vector 99 Occ=0.000000D+00 E= 2.780523D-01 MO Center= 1.9D-01, 4.8D-01, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.199414 2 N s 257 8.507873 10 N s 97 5.994597 4 C py 98 5.650403 4 C pz 96 5.468339 4 C px 341 -5.074986 13 C pz 412 3.979559 18 H s 233 3.292203 9 C pz 124 -3.273476 5 C py 284 -3.229354 11 O s Vector 100 Occ=0.000000D+00 E= 2.841616D-01 MO Center= -1.6D-01, 1.1D-01, -1.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.392477 4 C s 149 -12.296489 6 C s 340 11.232522 13 C py 177 7.596666 7 C px 124 7.087964 5 C py 339 -4.733723 13 C px 232 -4.095183 9 C py 412 -3.968343 18 H s 151 -3.895055 6 C py 382 3.424896 15 H s Vector 101 Occ=0.000000D+00 E= 2.907459D-01 MO Center= 6.5D-01, -8.9D-02, 5.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.074662 4 C s 149 -13.231384 6 C s 177 8.930390 7 C px 339 4.338449 13 C px 257 4.117714 10 N s 41 -4.044879 2 N s 340 3.518919 13 C py 311 -3.421387 12 O s 123 3.262382 5 C px 150 3.201252 6 C px Vector 102 Occ=0.000000D+00 E= 2.956297D-01 MO Center= 1.7D-01, -2.9D-01, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.930859 10 N s 124 5.846295 5 C py 98 4.951523 4 C pz 340 4.198372 13 C py 150 4.134964 6 C px 382 3.759187 15 H s 232 -3.678129 9 C py 230 -3.327323 9 C s 392 -3.276785 16 H s 41 3.255093 2 N s Vector 103 Occ=0.000000D+00 E= 3.015483D-01 MO Center= -5.4D-01, -2.3D-01, -7.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.669818 6 C s 95 -9.579101 4 C s 42 -8.649144 2 N px 258 7.184634 10 N px 232 -7.148544 9 C py 178 6.478569 7 C py 123 -6.114180 5 C px 68 -5.452603 3 O s 43 5.409093 2 N py 231 -5.391863 9 C px Vector 104 Occ=0.000000D+00 E= 3.046350D-01 MO Center= -1.3D-01, 1.8D-01, 5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 34.774799 4 C s 149 -30.693417 6 C s 232 12.656368 9 C py 178 -12.455093 7 C py 41 -11.748466 2 N s 177 9.241620 7 C px 97 7.394601 4 C py 231 7.203283 9 C px 230 6.249810 9 C s 43 -5.171525 2 N py Vector 105 Occ=0.000000D+00 E= 3.054391D-01 MO Center= -8.1D-02, 3.1D-01, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 63.113391 4 C s 149 -60.690547 6 C s 231 20.106735 9 C px 178 -19.156411 7 C py 177 14.104605 7 C px 232 12.823162 9 C py 340 12.883486 13 C py 233 11.634020 9 C pz 41 -11.492769 2 N s 230 9.505650 9 C s Vector 106 Occ=0.000000D+00 E= 3.136983D-01 MO Center= -5.5D-01, -4.8D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.120703 6 C s 95 13.482735 4 C s 232 9.024400 9 C py 178 -8.625725 7 C py 97 8.112627 4 C py 340 -7.207520 13 C py 231 5.456149 9 C px 43 -4.863504 2 N py 44 3.363107 2 N pz 123 3.103020 5 C px Vector 107 Occ=0.000000D+00 E= 3.213429D-01 MO Center= 3.2D-01, -1.9D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 6.308884 2 N px 123 5.524522 5 C px 68 5.085204 3 O s 340 -4.808725 13 C py 339 3.974172 13 C px 14 -3.790451 1 O s 96 -3.804127 4 C px 260 -3.213259 10 N pz 177 -3.177956 7 C px 382 -3.147420 15 H s Vector 108 Occ=0.000000D+00 E= 3.255171D-01 MO Center= 3.4D-01, 4.3D-02, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.713687 6 C s 95 14.523374 4 C s 233 9.111387 9 C pz 98 8.078094 4 C pz 150 6.803318 6 C px 179 -6.632552 7 C pz 231 6.473089 9 C px 257 5.288560 10 N s 341 -5.005833 13 C pz 44 -4.427846 2 N pz Vector 109 Occ=0.000000D+00 E= 3.298823D-01 MO Center= 5.2D-01, -3.8D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.073714 6 C s 95 14.953339 4 C s 150 -10.732087 6 C px 123 8.687756 5 C px 392 8.168598 16 H s 177 6.947693 7 C px 339 -6.321302 13 C px 382 -6.352798 15 H s 124 -5.424438 5 C py 178 -5.440885 7 C py Vector 110 Occ=0.000000D+00 E= 3.357286D-01 MO Center= 7.9D-02, 1.9D-01, -2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.016322 6 C s 95 -12.677414 4 C s 177 -10.864188 7 C px 232 -7.351711 9 C py 339 -6.387500 13 C px 259 5.718716 10 N py 179 -4.795335 7 C pz 150 4.174569 6 C px 41 3.860396 2 N s 97 -3.648138 4 C py Vector 111 Occ=0.000000D+00 E= 3.380742D-01 MO Center= 7.6D-01, 7.8D-01, 5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 30.887341 6 C s 95 -25.978046 4 C s 340 -14.551519 13 C py 177 -11.734375 7 C px 178 11.436805 7 C py 123 -8.210050 5 C px 233 -6.922192 9 C pz 150 6.234329 6 C px 179 4.570376 7 C pz 392 -4.424833 16 H s Vector 112 Occ=0.000000D+00 E= 3.483533D-01 MO Center= -2.8D-01, -4.9D-01, 4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.582948 4 C s 149 -7.547437 6 C s 232 -7.047224 9 C py 43 -6.095752 2 N py 97 5.988492 4 C py 42 -5.573894 2 N px 150 5.043155 6 C px 259 4.813128 10 N py 179 4.765772 7 C pz 233 -4.270953 9 C pz Vector 113 Occ=0.000000D+00 E= 3.505905D-01 MO Center= 2.5D-01, 5.1D-01, 5.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.054323 4 C s 149 -14.830689 6 C s 231 11.209397 9 C px 150 8.941311 6 C px 258 -6.879052 10 N px 340 6.766950 13 C py 124 6.616057 5 C py 203 6.218646 8 O s 151 -5.232697 6 C py 339 -5.195481 13 C px Vector 114 Occ=0.000000D+00 E= 3.543055D-01 MO Center= 3.4D-01, 4.2D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.883470 6 C s 95 -12.510992 4 C s 231 -10.891923 9 C px 96 -9.593392 4 C px 42 9.109709 2 N px 124 -8.546765 5 C py 150 -7.876668 6 C px 123 7.407983 5 C px 340 -7.068876 13 C py 233 -6.821565 9 C pz Vector 115 Occ=0.000000D+00 E= 3.579675D-01 MO Center= 9.8D-02, -4.0D-02, 7.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -57.891847 6 C s 95 57.349996 4 C s 231 25.849756 9 C px 178 -20.585397 7 C py 232 14.805160 9 C py 150 12.361436 6 C px 340 11.021232 13 C py 177 9.513218 7 C px 233 8.411402 9 C pz 123 8.229577 5 C px Vector 116 Occ=0.000000D+00 E= 3.668297D-01 MO Center= -1.1D-01, 7.5D-02, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.472944 6 C s 95 -18.660815 4 C s 231 -8.445733 9 C px 340 -7.547524 13 C py 177 -6.988789 7 C px 203 6.405946 8 O s 412 -4.989624 18 H s 421 4.957386 19 H s 178 3.939259 7 C py 366 3.864565 14 O px Vector 117 Occ=0.000000D+00 E= 3.741006D-01 MO Center= 2.2D-01, -4.4D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 8.932495 13 C py 43 8.856145 2 N py 41 -7.839497 2 N s 232 -7.801741 9 C py 97 -7.363368 4 C py 14 6.765057 1 O s 259 4.649533 10 N py 150 4.458260 6 C px 260 4.345054 10 N pz 233 -3.419549 9 C pz Vector 118 Occ=0.000000D+00 E= 3.768852D-01 MO Center= -2.4D-01, -2.2D-01, -5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.007594 4 C s 149 -26.756747 6 C s 177 12.649106 7 C px 97 8.829610 4 C py 232 7.722892 9 C py 178 -5.843947 7 C py 98 5.646391 4 C pz 233 5.394490 9 C pz 43 -5.076409 2 N py 123 4.747004 5 C px Vector 119 Occ=0.000000D+00 E= 3.926954D-01 MO Center= 5.8D-01, 6.7D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.069893 4 C s 257 -11.356670 10 N s 149 -9.612940 6 C s 340 9.503689 13 C py 203 -9.329335 8 O s 177 8.081471 7 C px 124 7.285476 5 C py 401 5.861014 17 H s 365 -5.636574 14 O s 42 5.119618 2 N px Vector 120 Occ=0.000000D+00 E= 4.006495D-01 MO Center= -8.5D-03, 4.0D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.104425 10 N s 95 -14.205700 4 C s 232 -13.025921 9 C py 41 12.952184 2 N s 149 9.101451 6 C s 341 8.409653 13 C pz 178 8.099520 7 C py 259 7.495056 10 N py 311 -7.151408 12 O s 203 -6.692938 8 O s Vector 121 Occ=0.000000D+00 E= 4.110011D-01 MO Center= -3.7D-02, -4.2D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 58.013071 4 C s 149 -57.208053 6 C s 232 21.258999 9 C py 178 -18.902883 7 C py 257 -16.492303 10 N s 177 16.109909 7 C px 231 13.703038 9 C px 233 13.433202 9 C pz 97 12.097701 4 C py 340 9.900353 13 C py Vector 122 Occ=0.000000D+00 E= 4.157741D-01 MO Center= -2.8D-01, -6.9D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 25.780248 2 N s 68 -13.017081 3 O s 95 -8.964191 4 C s 149 7.780311 6 C s 42 -7.422370 2 N px 97 6.705810 4 C py 14 -6.320367 1 O s 96 6.310827 4 C px 365 -4.712089 14 O s 339 4.586072 13 C px Vector 123 Occ=0.000000D+00 E= 4.166912D-01 MO Center= -5.6D-01, 4.6D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.281293 2 N s 95 -11.350630 4 C s 149 10.180486 6 C s 257 8.643295 10 N s 284 -7.066411 11 O s 14 -6.546452 1 O s 311 -5.223248 12 O s 68 -4.344345 3 O s 341 -4.227945 13 C pz 150 -3.513137 6 C px Vector 124 Occ=0.000000D+00 E= 4.217891D-01 MO Center= -2.7D-01, -3.4D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 19.124632 10 N s 232 -10.986614 9 C py 284 -9.153688 11 O s 178 7.359986 7 C py 258 -6.101939 10 N px 97 5.293617 4 C py 339 4.708894 13 C px 259 4.492167 10 N py 41 4.461430 2 N s 311 -4.372927 12 O s Vector 125 Occ=0.000000D+00 E= 4.405368D-01 MO Center= -1.4D-01, 1.5D+00, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.084651 6 C s 95 -17.254396 4 C s 365 -15.136553 14 O s 257 -13.720735 10 N s 231 -11.276923 9 C px 284 8.711353 11 O s 258 8.380998 10 N px 421 7.653992 19 H s 177 -6.489738 7 C px 338 5.930266 13 C s Vector 126 Occ=0.000000D+00 E= 4.490546D-01 MO Center= -2.1D-01, 1.4D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 24.183177 10 N s 41 -18.905907 2 N s 284 -11.007268 11 O s 232 -10.868467 9 C py 14 9.770089 1 O s 95 9.074163 4 C s 97 -8.970120 4 C py 311 -8.927351 12 O s 149 -8.831400 6 C s 340 8.378121 13 C py Vector 127 Occ=0.000000D+00 E= 4.691988D-01 MO Center= 1.2D-01, 1.4D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.832034 4 C s 149 -25.831342 6 C s 41 -13.338713 2 N s 257 -12.416291 10 N s 232 11.331531 9 C py 311 10.048532 12 O s 178 -9.721923 7 C py 231 7.738200 9 C px 68 6.177771 3 O s 334 5.181208 13 C s Vector 128 Occ=0.000000D+00 E= 4.979115D-01 MO Center= 5.0D-01, -8.7D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.057149 3 O s 149 -12.710122 6 C s 14 -11.757317 1 O s 42 11.494028 2 N px 95 9.651409 4 C s 43 -8.387933 2 N py 232 6.069329 9 C py 123 5.475326 5 C px 340 -5.449768 13 C py 178 -5.297289 7 C py Vector 129 Occ=0.000000D+00 E= 5.050794D-01 MO Center= -3.2D-01, 7.2D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 19.826768 12 O s 284 -14.730356 11 O s 149 13.871304 6 C s 68 -13.137712 3 O s 95 -12.196848 4 C s 258 -11.916604 10 N px 260 -9.753958 10 N pz 42 -9.643376 2 N px 177 -7.713965 7 C px 14 7.241065 1 O s Vector 130 Occ=0.000000D+00 E= 5.151370D-01 MO Center= 8.4D-02, -1.1D-02, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 12.832353 12 O s 284 -10.732810 11 O s 340 -10.333717 13 C py 258 -9.788447 10 N px 68 9.430007 3 O s 14 -9.198924 1 O s 42 8.710628 2 N px 43 -7.610030 2 N py 260 -7.308980 10 N pz 97 5.282046 4 C py Vector 131 Occ=0.000000D+00 E= 5.254088D-01 MO Center= 1.2D+00, -6.4D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.191872 6 C px 118 5.640107 5 C s 68 5.454732 3 O s 124 4.631825 5 C py 392 -4.576189 16 H s 145 -4.509594 6 C s 172 4.352489 7 C s 41 -4.069570 2 N s 226 -3.819818 9 C s 391 -3.756046 16 H s Vector 132 Occ=0.000000D+00 E= 5.365060D-01 MO Center= 1.4D-01, 2.1D-01, -2.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 6.999463 11 O s 257 -6.033981 10 N s 340 -5.157395 13 C py 124 -4.299751 5 C py 232 3.876848 9 C py 336 -3.521290 13 C py 421 3.518828 19 H s 150 -3.473047 6 C px 123 3.394340 5 C px 382 -3.208952 15 H s Vector 133 Occ=0.000000D+00 E= 5.484346D-01 MO Center= -3.4D-02, -1.3D+00, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.528890 1 O s 68 -13.899087 3 O s 95 13.451700 4 C s 149 -13.149020 6 C s 42 -12.260605 2 N px 340 9.857966 13 C py 43 9.337809 2 N py 311 -8.621876 12 O s 284 7.331217 11 O s 231 6.138393 9 C px Vector 134 Occ=0.000000D+00 E= 5.540035D-01 MO Center= 1.3D+00, -3.1D-01, 8.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.076805 6 C s 340 -7.251730 13 C py 95 -6.210199 4 C s 150 6.209854 6 C px 177 -5.293726 7 C px 257 -5.166623 10 N s 392 -5.144599 16 H s 391 -4.387008 16 H s 284 4.100826 11 O s 97 4.006846 4 C py Vector 135 Occ=0.000000D+00 E= 5.652439D-01 MO Center= -8.4D-02, 2.1D-03, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 421 5.685901 19 H s 14 -3.697224 1 O s 43 -3.695327 2 N py 284 3.697192 11 O s 232 3.676958 9 C py 226 3.558208 9 C s 178 -3.249506 7 C py 91 -2.942158 4 C s 401 -2.944668 17 H s 367 -2.473028 14 O py Vector 136 Occ=0.000000D+00 E= 5.707842D-01 MO Center= 1.0D+00, -5.4D-01, 2.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -28.249508 6 C s 95 26.373206 4 C s 178 -11.057063 7 C py 97 10.810937 4 C py 232 10.228373 9 C py 14 -8.855461 1 O s 231 8.733270 9 C px 41 6.706444 2 N s 123 6.707698 5 C px 177 6.402058 7 C px Vector 137 Occ=0.000000D+00 E= 5.758238D-01 MO Center= 1.0D+00, -5.8D-02, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.216578 10 N s 311 -4.863136 12 O s 41 -4.659581 2 N s 232 -4.147527 9 C py 97 -2.731219 4 C py 98 -2.642492 4 C pz 259 2.496549 10 N py 96 -2.469744 4 C px 258 2.457638 10 N px 233 -2.428275 9 C pz Vector 138 Occ=0.000000D+00 E= 5.829443D-01 MO Center= 2.9D-01, 1.9D-01, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.422914 6 C s 95 -11.211309 4 C s 41 -10.057260 2 N s 97 -7.074428 4 C py 68 4.475351 3 O s 96 -4.037080 4 C px 177 -3.746424 7 C px 284 3.708853 11 O s 98 -3.684436 4 C pz 232 -3.099075 9 C py Vector 139 Occ=0.000000D+00 E= 5.982654D-01 MO Center= 9.2D-01, -2.8D-01, 4.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.095168 4 C s 149 -5.461760 6 C s 401 -4.716950 17 H s 311 -3.839319 12 O s 257 3.804136 10 N s 42 -3.440730 2 N px 150 3.399162 6 C px 340 3.303632 13 C py 14 3.150005 1 O s 43 2.775544 2 N py Vector 140 Occ=0.000000D+00 E= 5.998664D-01 MO Center= 8.3D-01, 2.7D-01, 2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 7.537930 7 C px 95 6.888611 4 C s 258 5.654693 10 N px 231 -5.596621 9 C px 340 5.572738 13 C py 118 5.299487 5 C s 149 -5.097385 6 C s 257 -4.433701 10 N s 284 4.206084 11 O s 150 -4.025718 6 C px Vector 141 Occ=0.000000D+00 E= 6.196866D-01 MO Center= 5.4D-01, -1.5D-01, 1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.992040 4 C s 149 -17.829326 6 C s 340 6.689283 13 C py 178 -6.521227 7 C py 257 -6.516205 10 N s 232 6.481511 9 C py 177 6.030520 7 C px 336 4.357259 13 C py 150 4.207149 6 C px 401 -3.978268 17 H s Vector 142 Occ=0.000000D+00 E= 6.290044D-01 MO Center= 7.8D-01, -2.9D-01, 1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.419078 1 O s 68 -5.138448 3 O s 42 -4.692623 2 N px 172 -4.436139 7 C s 95 4.062143 4 C s 43 3.995249 2 N py 124 3.652310 5 C py 340 3.559885 13 C py 257 3.459845 10 N s 150 3.285859 6 C px Vector 143 Occ=0.000000D+00 E= 6.328884D-01 MO Center= 7.4D-01, 2.8D-02, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.177557 4 C s 149 -19.964923 6 C s 340 10.797689 13 C py 177 6.358721 7 C px 178 -6.112595 7 C py 231 4.830066 9 C px 284 4.147297 11 O s 150 3.932619 6 C px 341 3.796648 13 C pz 401 -3.688337 17 H s Vector 144 Occ=0.000000D+00 E= 6.477193D-01 MO Center= -1.4D-01, -1.0D-01, -3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.014275 4 C s 149 -18.910446 6 C s 177 8.240426 7 C px 340 7.596930 13 C py 41 -6.566147 2 N s 284 6.538944 11 O s 311 -6.004631 12 O s 178 -5.190432 7 C py 258 4.978200 10 N px 421 -4.737449 19 H s Vector 145 Occ=0.000000D+00 E= 6.612258D-01 MO Center= -3.1D-01, -4.0D-01, 1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.544151 6 C s 95 10.502001 4 C s 41 -8.528996 2 N s 340 6.763777 13 C py 97 -5.888735 4 C py 177 5.828313 7 C px 411 5.214457 18 H s 233 4.708764 9 C pz 257 -4.137180 10 N s 335 4.133239 13 C px Vector 146 Occ=0.000000D+00 E= 6.641992D-01 MO Center= -8.1D-02, 1.7D-01, -6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.973331 6 C s 233 -5.356683 9 C pz 257 -5.075231 10 N s 259 4.543716 10 N py 95 -4.459361 4 C s 260 4.429468 10 N pz 338 3.990073 13 C s 341 3.828844 13 C pz 284 3.483952 11 O s 411 -3.467548 18 H s Vector 147 Occ=0.000000D+00 E= 6.797453D-01 MO Center= 7.1D-01, -5.1D-01, 1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.370471 10 N s 227 4.713379 9 C px 232 -3.801035 9 C py 172 -2.932328 7 C s 421 -2.796728 19 H s 231 2.748877 9 C px 93 2.674172 4 C py 337 2.594488 13 C pz 336 2.568190 13 C py 173 2.495638 7 C px Vector 148 Occ=0.000000D+00 E= 6.838617D-01 MO Center= 6.8D-01, -3.1D-01, 6.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.841154 4 C py 41 5.602489 2 N s 149 -4.823217 6 C s 232 3.530648 9 C py 95 3.453716 4 C s 177 2.883094 7 C px 124 -2.862238 5 C py 123 2.569762 5 C px 340 -2.529472 13 C py 14 -2.395928 1 O s Vector 149 Occ=0.000000D+00 E= 6.951800D-01 MO Center= -3.2D-01, -3.5D-03, -4.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.465725 13 C s 150 -3.338537 6 C px 411 -3.185408 18 H s 95 -3.004716 4 C s 172 -2.905866 7 C s 149 2.582905 6 C s 340 -2.556297 13 C py 226 -2.542325 9 C s 365 2.394604 14 O s 339 -2.363387 13 C px Vector 150 Occ=0.000000D+00 E= 7.033385D-01 MO Center= 1.0D+00, -4.3D-01, 1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.396369 10 N s 124 5.929274 5 C py 381 5.149776 15 H s 41 -4.467700 2 N s 120 3.997952 5 C py 149 3.661219 6 C s 97 -3.366996 4 C py 123 -3.290477 5 C px 92 -3.184815 4 C px 382 3.036410 15 H s Vector 151 Occ=0.000000D+00 E= 7.211037D-01 MO Center= 1.1D+00, -7.4D-01, -1.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 -7.610197 6 C px 41 7.108840 2 N s 124 -6.842518 5 C py 145 6.609818 6 C s 123 5.964890 5 C px 120 -5.933973 5 C py 381 -5.473924 15 H s 95 -5.231366 4 C s 146 -5.103544 6 C px 93 4.568741 4 C py Vector 152 Occ=0.000000D+00 E= 7.452967D-01 MO Center= 1.8D+00, 1.3D-01, 4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.861221 6 C px 231 7.465687 9 C px 392 -5.771760 16 H s 391 -5.621402 16 H s 177 -4.931154 7 C px 95 4.602665 4 C s 146 4.336903 6 C px 123 -4.159609 5 C px 258 -4.059426 10 N px 96 3.884451 4 C px Vector 153 Occ=0.000000D+00 E= 7.505627D-01 MO Center= 7.6D-01, 5.0D-02, 6.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.567022 4 C s 149 -6.646713 6 C s 257 -5.536037 10 N s 150 5.368920 6 C px 97 4.030994 4 C py 41 3.755243 2 N s 227 -3.751045 9 C px 231 3.313687 9 C px 173 -3.272375 7 C px 340 3.239249 13 C py Vector 154 Occ=0.000000D+00 E= 7.611674D-01 MO Center= 9.5D-01, 6.7D-01, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 4.035573 14 O s 227 3.791667 9 C px 173 3.640703 7 C px 229 3.530219 9 C pz 257 -3.505742 10 N s 41 -3.202055 2 N s 149 -3.054083 6 C s 95 2.863444 4 C s 145 -2.707431 6 C s 226 2.399102 9 C s Vector 155 Occ=0.000000D+00 E= 7.754523D-01 MO Center= 3.6D-01, 7.1D-02, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.290871 6 C s 95 -11.128047 4 C s 257 -9.159733 10 N s 177 -6.560768 7 C px 227 -6.496243 9 C px 226 5.433691 9 C s 124 -4.011438 5 C py 228 3.982275 9 C py 253 -3.780565 10 N s 231 -3.750442 9 C px Vector 156 Occ=0.000000D+00 E= 7.878892D-01 MO Center= 1.3D+00, -8.6D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.069605 6 C s 95 11.631319 4 C s 257 7.075051 10 N s 145 6.980637 6 C s 147 -6.670551 6 C py 227 6.404258 9 C px 92 -6.357978 4 C px 336 6.058954 13 C py 119 -5.914783 5 C px 91 5.793103 4 C s Vector 157 Occ=0.000000D+00 E= 8.020940D-01 MO Center= 9.4D-01, 8.2D-01, 4.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.188960 10 N s 95 -8.404176 4 C s 226 -7.526307 9 C s 232 -7.246250 9 C py 149 6.301694 6 C s 311 -3.861780 12 O s 178 3.124241 7 C py 97 -2.880162 4 C py 177 -2.667031 7 C px 118 2.616203 5 C s Vector 158 Occ=0.000000D+00 E= 8.115677D-01 MO Center= 5.1D-01, -7.6D-01, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.987578 4 C s 149 -20.793354 6 C s 118 15.298585 5 C s 92 -8.586856 4 C px 41 -7.579343 2 N s 231 7.306742 9 C px 178 -6.739232 7 C py 150 5.680310 6 C px 336 5.344323 13 C py 230 4.506641 9 C s Vector 159 Occ=0.000000D+00 E= 8.175276D-01 MO Center= 8.6D-01, -4.8D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.958021 4 C s 145 -7.199179 6 C s 150 -6.421553 6 C px 41 -6.363776 2 N s 334 4.585564 13 C s 392 4.432637 16 H s 232 4.354066 9 C py 93 -4.321396 4 C py 257 -4.215469 10 N s 37 -3.600433 2 N s Vector 160 Occ=0.000000D+00 E= 8.400663D-01 MO Center= 5.8D-01, 6.2D-01, 4.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 5.606530 9 C py 226 5.451121 9 C s 95 -4.881221 4 C s 172 -4.580272 7 C s 149 4.025556 6 C s 253 -3.258627 10 N s 255 3.218785 10 N py 203 3.083394 8 O s 174 -2.783822 7 C py 229 2.702012 9 C pz Vector 161 Occ=0.000000D+00 E= 8.413233D-01 MO Center= 4.1D-01, -1.4D+00, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.123185 2 N s 91 -11.094033 4 C s 95 -7.411862 4 C s 93 6.898746 4 C py 119 -6.317656 5 C px 149 4.666899 6 C s 177 -4.577200 7 C px 340 -4.188950 13 C py 92 -3.759090 4 C px 147 -3.577587 6 C py Vector 162 Occ=0.000000D+00 E= 8.510057D-01 MO Center= 4.5D-01, -4.9D-02, 8.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.545267 9 C s 91 6.443741 4 C s 95 6.427292 4 C s 118 -5.944491 5 C s 172 -5.314923 7 C s 149 -5.218248 6 C s 232 4.488782 9 C py 231 4.202263 9 C px 93 4.102889 4 C py 173 4.067487 7 C px Vector 163 Occ=0.000000D+00 E= 8.674978D-01 MO Center= 4.9D-01, 1.8D-01, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.688534 6 C s 173 -8.330735 7 C px 118 -6.268745 5 C s 92 6.197138 4 C px 172 -5.530556 7 C s 147 5.430545 6 C py 174 4.635549 7 C py 336 -4.575518 13 C py 119 4.531354 5 C px 228 -4.471783 9 C py Vector 164 Occ=0.000000D+00 E= 8.739944D-01 MO Center= 6.6D-01, 1.8D-02, 5.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 7.728369 8 O s 173 -5.966723 7 C px 172 -4.042795 7 C s 147 3.687401 6 C py 334 3.561697 13 C s 95 3.399245 4 C s 228 3.300339 9 C py 149 -3.015975 6 C s 93 -2.772520 4 C py 118 2.749213 5 C s Vector 165 Occ=0.000000D+00 E= 8.755780D-01 MO Center= -2.6D-01, -9.8D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.047339 4 C s 149 -10.334480 6 C s 41 -6.975858 2 N s 93 -5.822110 4 C py 334 5.666451 13 C s 232 4.959063 9 C py 145 -4.918858 6 C s 178 -4.307737 7 C py 98 -3.861141 4 C pz 228 3.853334 9 C py Vector 166 Occ=0.000000D+00 E= 8.839539D-01 MO Center= 1.3D-01, -2.9D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.684502 6 C s 95 -8.637484 4 C s 334 6.202937 13 C s 172 6.012087 7 C s 91 -5.516024 4 C s 118 -5.337181 5 C s 92 4.712083 4 C px 226 -3.511944 9 C s 145 -3.470855 6 C s 123 -3.349808 5 C px Vector 167 Occ=0.000000D+00 E= 8.859740D-01 MO Center= -4.9D-01, 7.7D-01, 2.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.780089 4 C s 149 -11.442686 6 C s 232 6.325476 9 C py 231 5.258594 9 C px 178 -3.779212 7 C py 150 3.624951 6 C px 259 -3.527127 10 N py 97 2.989989 4 C py 334 2.546961 13 C s 98 2.467213 4 C pz Vector 168 Occ=0.000000D+00 E= 9.025037D-01 MO Center= 2.6D-01, 5.4D-01, 5.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.202538 6 C s 95 -18.186175 4 C s 177 -8.222872 7 C px 257 -7.777000 10 N s 231 -6.030197 9 C px 340 -5.854598 13 C py 174 -5.771784 7 C py 203 4.198409 8 O s 145 -4.168602 6 C s 233 -4.047012 9 C pz Vector 169 Occ=0.000000D+00 E= 9.226250D-01 MO Center= -8.3D-02, -1.7D-02, -1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 -6.920448 8 O s 172 6.865634 7 C s 41 5.573917 2 N s 174 4.495886 7 C py 68 -3.642792 3 O s 340 2.807196 13 C py 227 -2.765502 9 C px 175 2.465696 7 C pz 149 2.420945 6 C s 232 -2.341291 9 C py Vector 170 Occ=0.000000D+00 E= 9.336881D-01 MO Center= 2.5D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.027323 4 C s 149 -13.245962 6 C s 41 -9.186843 2 N s 172 7.229196 7 C s 226 -7.088955 9 C s 231 4.779598 9 C px 177 3.885599 7 C px 173 -3.743326 7 C px 68 3.585837 3 O s 203 -3.601263 8 O s Vector 171 Occ=0.000000D+00 E= 9.521763D-01 MO Center= 7.1D-02, 1.0D+00, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.935900 10 N s 226 5.903725 9 C s 145 3.961816 6 C s 365 -3.739574 14 O s 228 -3.406930 9 C py 334 -3.019951 13 C s 95 -2.975582 4 C s 174 2.967802 7 C py 118 -2.941815 5 C s 311 -2.804880 12 O s Vector 172 Occ=0.000000D+00 E= 9.638918D-01 MO Center= 3.4D-01, -1.9D-01, -6.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.709657 4 C s 91 -9.434762 4 C s 149 -9.413285 6 C s 334 8.345599 13 C s 41 -6.207387 2 N s 257 -5.734113 10 N s 145 -5.218266 6 C s 173 5.188108 7 C px 118 4.719425 5 C s 178 -4.315286 7 C py Vector 173 Occ=0.000000D+00 E= 9.872732D-01 MO Center= 9.9D-01, 2.5D-01, 4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.289803 6 C s 149 -7.161013 6 C s 95 7.045997 4 C s 174 5.394305 7 C py 257 4.234541 10 N s 118 -4.068609 5 C s 178 -3.868810 7 C py 173 -3.359836 7 C px 231 3.238066 9 C px 123 2.721523 5 C px Vector 174 Occ=0.000000D+00 E= 9.967259D-01 MO Center= 2.5D-01, -3.1D-01, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.479603 5 C s 95 5.343408 4 C s 149 -5.199756 6 C s 91 -3.986199 4 C s 92 -3.766093 4 C px 41 -3.507515 2 N s 119 -3.283680 5 C px 334 -3.068416 13 C s 340 2.801698 13 C py 203 -2.702547 8 O s Vector 175 Occ=0.000000D+00 E= 1.010931D+00 MO Center= 3.7D-01, -4.5D-02, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.602827 6 C s 334 -8.282057 13 C s 174 7.901971 7 C py 118 -7.524875 5 C s 91 7.339656 4 C s 146 -6.631999 6 C px 172 -5.589801 7 C s 226 5.028552 9 C s 120 -4.070268 5 C py 203 -3.995608 8 O s Vector 176 Occ=0.000000D+00 E= 1.019835D+00 MO Center= 6.1D-01, 7.5D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.000989 4 C s 149 -16.639347 6 C s 172 -14.241130 7 C s 226 11.194384 9 C s 91 7.664184 4 C s 118 -7.396654 5 C s 173 7.325646 7 C px 145 6.173945 6 C s 227 5.684552 9 C px 146 -5.638152 6 C px Vector 177 Occ=0.000000D+00 E= 1.027517D+00 MO Center= 6.5D-02, -8.1D-02, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.919679 13 C s 227 5.849789 9 C px 172 -5.123448 7 C s 173 4.017977 7 C px 229 3.849343 9 C pz 336 3.319348 13 C py 174 -2.944841 7 C py 119 -2.768602 5 C px 91 -2.751335 4 C s 118 2.688873 5 C s Vector 178 Occ=0.000000D+00 E= 1.050938D+00 MO Center= -3.5D-01, 3.1D-01, -9.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.604144 9 C s 172 -10.387997 7 C s 95 -5.244914 4 C s 173 5.076993 7 C px 334 -4.912278 13 C s 91 4.827367 4 C s 227 4.640764 9 C px 335 -4.509430 13 C px 149 3.825500 6 C s 118 -3.048303 5 C s Vector 179 Occ=0.000000D+00 E= 1.062793D+00 MO Center= -4.9D-01, 6.9D-02, -1.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.965981 12 O s 336 -4.068814 13 C py 91 -3.857481 4 C s 257 -2.978500 10 N s 92 2.909842 4 C px 334 2.790768 13 C s 95 -2.731025 4 C s 253 -2.688987 10 N s 172 2.601532 7 C s 145 -2.564810 6 C s Vector 180 Occ=0.000000D+00 E= 1.074818D+00 MO Center= -7.8D-01, -8.9D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.085538 6 C s 95 -6.420245 4 C s 118 4.860925 5 C s 37 4.580988 2 N s 145 -4.479636 6 C s 177 -3.772731 7 C px 226 -3.142327 9 C s 257 -2.939843 10 N s 124 -2.556369 5 C py 172 2.396795 7 C s Vector 181 Occ=0.000000D+00 E= 1.082548D+00 MO Center= -1.8D-01, 4.5D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.981092 10 N s 311 -4.851881 12 O s 145 -3.979011 6 C s 95 -3.859213 4 C s 149 3.848885 6 C s 232 -2.844339 9 C py 231 -2.755355 9 C px 340 2.659545 13 C py 336 2.590333 13 C py 334 2.548888 13 C s Vector 182 Occ=0.000000D+00 E= 1.086696D+00 MO Center= 1.0D-01, -1.5D+00, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.940094 4 C s 149 -19.846335 6 C s 118 10.731095 5 C s 145 -10.272618 6 C s 41 -8.342799 2 N s 91 -6.762287 4 C s 177 6.010468 7 C px 231 6.001577 9 C px 340 5.482698 13 C py 120 5.374513 5 C py Vector 183 Occ=0.000000D+00 E= 1.091493D+00 MO Center= -3.5D-02, 6.5D-01, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.872473 5 C s 145 -8.567476 6 C s 172 5.693402 7 C s 95 -4.741261 4 C s 149 4.577705 6 C s 146 4.190017 6 C px 91 -3.952159 4 C s 120 3.548209 5 C py 226 -2.982185 9 C s 92 -2.487304 4 C px Vector 184 Occ=0.000000D+00 E= 1.100191D+00 MO Center= -2.2D-01, -2.1D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.601381 4 C s 118 -7.383093 5 C s 334 -6.716818 13 C s 149 -6.388757 6 C s 95 5.836877 4 C s 145 4.105932 6 C s 93 3.828988 4 C py 37 -3.595817 2 N s 336 2.946771 13 C py 311 2.907497 12 O s Vector 185 Occ=0.000000D+00 E= 1.106478D+00 MO Center= -5.8D-01, -1.2D+00, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.898927 5 C s 145 -4.070516 6 C s 91 -3.666935 4 C s 257 -2.932222 10 N s 174 -2.350159 7 C py 37 2.209352 2 N s 334 2.206563 13 C s 228 2.181345 9 C py 232 2.161230 9 C py 231 -2.005418 9 C px Vector 186 Occ=0.000000D+00 E= 1.114586D+00 MO Center= -6.2D-01, -5.7D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.418334 6 C s 95 7.900587 4 C s 172 -6.993709 7 C s 145 4.770857 6 C s 226 4.022358 9 C s 233 3.621734 9 C pz 91 3.494524 4 C s 177 3.470063 7 C px 311 -3.439582 12 O s 178 -3.129591 7 C py Vector 187 Occ=0.000000D+00 E= 1.117932D+00 MO Center= -4.8D-02, -6.6D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.628685 5 C s 149 -10.046013 6 C s 95 9.615056 4 C s 91 -7.970694 4 C s 145 -5.944104 6 C s 232 5.580919 9 C py 92 -5.114407 4 C px 227 4.354163 9 C px 119 -3.959568 5 C px 365 3.955871 14 O s Vector 188 Occ=0.000000D+00 E= 1.127813D+00 MO Center= 9.1D-01, 4.9D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.305668 6 C s 95 -7.440928 4 C s 178 6.663048 7 C py 172 6.478697 7 C s 145 -6.288899 6 C s 91 -4.791895 4 C s 203 -4.808962 8 O s 173 4.615116 7 C px 232 -4.191861 9 C py 365 -3.612565 14 O s Vector 189 Occ=0.000000D+00 E= 1.143488D+00 MO Center= 9.4D-01, 1.9D-01, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.165420 6 C s 119 -6.027395 5 C px 149 -5.728600 6 C s 95 5.246892 4 C s 203 -5.269378 8 O s 147 -5.067945 6 C py 14 -5.041831 1 O s 92 -4.998947 4 C px 174 4.159103 7 C py 91 -4.030252 4 C s Vector 190 Occ=0.000000D+00 E= 1.147408D+00 MO Center= 2.5D-01, 4.6D-01, 6.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.212173 6 C s 95 18.789138 4 C s 231 7.067467 9 C px 340 6.567836 13 C py 178 -6.531457 7 C py 284 4.390142 11 O s 232 4.307694 9 C py 177 4.118911 7 C px 341 4.098007 13 C pz 145 3.604408 6 C s Vector 191 Occ=0.000000D+00 E= 1.149909D+00 MO Center= 3.0D-01, 8.4D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.369552 6 C s 257 6.199719 10 N s 14 6.135977 1 O s 284 -5.642615 11 O s 91 5.404381 4 C s 95 -5.308228 4 C s 68 -4.793383 3 O s 149 4.011682 6 C s 42 -3.853180 2 N px 258 -3.712197 10 N px Vector 192 Occ=0.000000D+00 E= 1.164048D+00 MO Center= -3.1D-01, 2.4D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.795134 6 C s 95 13.160128 4 C s 226 -6.580953 9 C s 284 -5.033146 11 O s 145 4.813551 6 C s 231 4.609161 9 C px 340 4.235379 13 C py 173 -4.093952 7 C px 178 -3.962707 7 C py 172 3.534370 7 C s Vector 193 Occ=0.000000D+00 E= 1.168285D+00 MO Center= -4.6D-01, 1.9D-02, -2.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.228041 6 C s 118 10.908323 5 C s 172 10.941447 7 C s 95 7.591545 4 C s 149 -6.591567 6 C s 146 6.212320 6 C px 226 -6.124468 9 C s 91 -5.763015 4 C s 120 5.422182 5 C py 227 -5.379117 9 C px Vector 194 Occ=0.000000D+00 E= 1.173268D+00 MO Center= -1.2D-01, -8.4D-01, -1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.818432 4 C s 149 -11.719255 6 C s 226 -8.829877 9 C s 173 -6.435213 7 C px 172 6.365163 7 C s 227 -5.249146 9 C px 91 -4.898091 4 C s 68 -4.454130 3 O s 253 3.923831 10 N s 37 3.726607 2 N s Vector 195 Occ=0.000000D+00 E= 1.184903D+00 MO Center= -1.1D-01, 6.3D-01, -3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 10.022875 12 O s 334 8.252649 13 C s 95 8.110656 4 C s 149 -7.838245 6 C s 284 -6.531256 11 O s 172 -5.509169 7 C s 365 -5.301210 14 O s 258 -4.777091 10 N px 254 -4.358626 10 N px 260 -4.356060 10 N pz Vector 196 Occ=0.000000D+00 E= 1.188371D+00 MO Center= -4.4D-01, -1.3D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.710514 4 C s 149 -12.163894 6 C s 284 6.246066 11 O s 257 -5.979455 10 N s 91 5.838186 4 C s 177 5.161141 7 C px 340 5.068701 13 C py 258 4.565601 10 N px 178 -4.246312 7 C py 232 4.174963 9 C py Vector 197 Occ=0.000000D+00 E= 1.196587D+00 MO Center= -5.4D-02, 2.2D-01, 9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.812871 6 C s 95 11.753673 4 C s 118 10.845672 5 C s 92 -7.894341 4 C px 14 -7.029920 1 O s 311 6.772034 12 O s 227 6.656425 9 C px 145 -6.593121 6 C s 68 6.237354 3 O s 232 5.944328 9 C py Vector 198 Occ=0.000000D+00 E= 1.210098D+00 MO Center= -5.2D-01, -4.4D-01, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.760173 13 C s 41 6.468714 2 N s 145 -5.748377 6 C s 14 -5.374668 1 O s 91 -4.356043 4 C s 43 -4.240471 2 N py 97 3.722336 4 C py 174 -3.736309 7 C py 339 3.257061 13 C px 228 3.160005 9 C py Vector 199 Occ=0.000000D+00 E= 1.218072D+00 MO Center= -3.2D-02, 1.3D-01, 2.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.691561 4 C s 149 -15.644720 6 C s 118 -7.163315 5 C s 232 6.598572 9 C py 178 -6.431888 7 C py 231 5.256210 9 C px 257 -4.529041 10 N s 340 4.317749 13 C py 14 3.671893 1 O s 233 3.519005 9 C pz Vector 200 Occ=0.000000D+00 E= 1.233324D+00 MO Center= 5.5D-01, -6.1D-01, -1.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 17.429163 7 C s 145 -10.436116 6 C s 227 -9.814135 9 C px 226 -7.671833 9 C s 173 -5.633491 7 C px 334 -5.079035 13 C s 14 -4.918692 1 O s 174 -4.832714 7 C py 146 4.702504 6 C px 41 3.754710 2 N s Vector 201 Occ=0.000000D+00 E= 1.250480D+00 MO Center= -3.6D-01, 7.8D-01, 1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.801368 7 C s 118 5.341891 5 C s 149 5.112468 6 C s 95 -5.013026 4 C s 227 -4.800304 9 C px 68 4.613755 3 O s 311 -4.519011 12 O s 14 -3.980463 1 O s 42 3.870883 2 N px 334 -3.766334 13 C s Vector 202 Occ=0.000000D+00 E= 1.251893D+00 MO Center= -1.2D-01, -3.8D-01, -4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 6.175585 9 C px 41 5.827199 2 N s 172 -5.362628 7 C s 118 5.258520 5 C s 340 5.275967 13 C py 68 -4.569425 3 O s 253 4.088923 10 N s 336 3.909359 13 C py 42 -3.754260 2 N px 92 -3.313102 4 C px Vector 203 Occ=0.000000D+00 E= 1.260589D+00 MO Center= 2.8D-02, -5.0D-01, -1.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 16.331192 6 C s 118 -14.108335 5 C s 172 -9.853882 7 C s 37 8.365407 2 N s 120 -8.048483 5 C py 93 7.535462 4 C py 146 -6.636827 6 C px 334 -5.854362 13 C s 91 5.804458 4 C s 41 5.577263 2 N s Vector 204 Occ=0.000000D+00 E= 1.275279D+00 MO Center= -3.7D-01, -1.1D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.667564 5 C s 257 -4.958795 10 N s 365 -4.573178 14 O s 340 4.211567 13 C py 41 3.164661 2 N s 147 3.132704 6 C py 38 3.015111 2 N px 253 -2.985070 10 N s 145 -2.751861 6 C s 284 2.506220 11 O s Vector 205 Occ=0.000000D+00 E= 1.288594D+00 MO Center= 7.1D-01, -1.3D-01, 1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.936806 13 C s 118 -7.024060 5 C s 91 -6.792968 4 C s 68 -5.600529 3 O s 145 5.406990 6 C s 93 -4.923183 4 C py 42 -4.249030 2 N px 92 4.247410 4 C px 335 3.806359 13 C px 228 3.700570 9 C py Vector 206 Occ=0.000000D+00 E= 1.301384D+00 MO Center= 4.3D-01, 2.0D-01, 2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.137390 13 C s 226 -6.181051 9 C s 14 5.707298 1 O s 68 -4.810668 3 O s 42 -4.387472 2 N px 93 -4.148205 4 C py 43 3.598930 2 N py 91 -3.336317 4 C s 92 3.002448 4 C px 284 2.872700 11 O s Vector 207 Occ=0.000000D+00 E= 1.308434D+00 MO Center= -6.0D-02, 9.4D-01, 2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.022480 9 C s 14 6.341460 1 O s 228 -6.190924 9 C py 340 6.135957 13 C py 68 -5.881117 3 O s 118 -5.842279 5 C s 334 -5.753530 13 C s 92 5.666994 4 C px 311 -5.299076 12 O s 42 -4.781226 2 N px Vector 208 Occ=0.000000D+00 E= 1.327867D+00 MO Center= 1.6D-01, -6.5D-01, -1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.023188 5 C s 91 -4.006555 4 C s 334 3.327431 13 C s 120 3.238054 5 C py 147 3.189740 6 C py 38 -3.027568 2 N px 93 -3.003508 4 C py 172 -2.928739 7 C s 41 -2.836500 2 N s 257 2.805652 10 N s Vector 209 Occ=0.000000D+00 E= 1.349405D+00 MO Center= 4.0D-01, -2.2D-01, 9.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.322160 4 C s 172 -7.616120 7 C s 68 6.883906 3 O s 42 5.079197 2 N px 145 4.895695 6 C s 336 4.579799 13 C py 284 -4.388939 11 O s 95 -4.173752 4 C s 147 4.134924 6 C py 149 4.042540 6 C s Vector 210 Occ=0.000000D+00 E= 1.360676D+00 MO Center= 4.4D-01, -3.5D-01, 6.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.808040 4 C s 149 -12.491151 6 C s 92 11.591700 4 C px 119 11.593113 5 C px 172 -11.251142 7 C s 147 10.752043 6 C py 118 -7.828206 5 C s 336 -7.692063 13 C py 91 7.508000 4 C s 174 7.430426 7 C py Vector 211 Occ=0.000000D+00 E= 1.367256D+00 MO Center= 3.6D-01, -5.4D-01, -9.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.114922 13 C s 92 8.008532 4 C px 119 7.294389 5 C px 145 -6.241155 6 C s 93 -5.387741 4 C py 147 5.040191 6 C py 172 -3.951164 7 C s 120 3.916264 5 C py 337 3.910999 13 C pz 121 3.569609 5 C pz Vector 212 Occ=0.000000D+00 E= 1.375809D+00 MO Center= 5.4D-01, -6.6D-01, -2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.563128 13 C s 91 -9.794970 4 C s 93 -7.939432 4 C py 145 -7.526875 6 C s 227 6.566006 9 C px 173 5.780062 7 C px 149 -4.492888 6 C s 120 4.463106 5 C py 95 4.413669 4 C s 229 3.909079 9 C pz Vector 213 Occ=0.000000D+00 E= 1.388512D+00 MO Center= 2.5D-01, -2.3D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -9.826955 9 C s 173 -9.445345 7 C px 118 9.025683 5 C s 227 -7.508338 9 C px 172 6.495254 7 C s 147 6.173699 6 C py 334 -5.425267 13 C s 95 -4.559161 4 C s 120 3.370014 5 C py 257 3.347200 10 N s Vector 214 Occ=0.000000D+00 E= 1.393129D+00 MO Center= 3.7D-01, 2.5D-04, 5.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.950955 9 C s 91 -8.770823 4 C s 41 7.380890 2 N s 284 6.833237 11 O s 147 -6.074099 6 C py 173 5.974626 7 C px 68 -5.067856 3 O s 119 -5.061295 5 C px 257 -5.053062 10 N s 258 4.115540 10 N px Vector 215 Occ=0.000000D+00 E= 1.409550D+00 MO Center= -3.1D-01, 5.3D-01, -2.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.072673 13 C s 149 8.710646 6 C s 95 -8.176917 4 C s 93 -4.713757 4 C py 119 4.405843 5 C px 92 3.790266 4 C px 145 -3.749761 6 C s 227 3.701832 9 C px 421 3.603209 19 H s 231 -3.384522 9 C px Vector 216 Occ=0.000000D+00 E= 1.416172D+00 MO Center= 3.7D-01, -5.6D-01, 3.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.195828 9 C s 118 -10.316439 5 C s 172 -9.676058 7 C s 91 8.408889 4 C s 145 8.256903 6 C s 334 -6.956576 13 C s 120 -5.585222 5 C py 337 -4.533338 13 C pz 146 -4.028997 6 C px 173 3.927498 7 C px Vector 217 Occ=0.000000D+00 E= 1.421280D+00 MO Center= 3.8D-01, -4.5D-01, -4.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.816522 13 C s 149 -7.442923 6 C s 95 7.239812 4 C s 93 -5.330425 4 C py 119 5.225193 5 C px 336 -4.916607 13 C py 147 4.702658 6 C py 92 4.674834 4 C px 172 -4.153808 7 C s 335 4.120156 13 C px Vector 218 Occ=0.000000D+00 E= 1.441044D+00 MO Center= 5.4D-01, 4.1D-02, 2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.870876 9 C s 173 9.764184 7 C px 227 8.613066 9 C px 118 -7.232590 5 C s 172 -7.248289 7 C s 95 -7.041740 4 C s 149 6.897740 6 C s 147 -5.907583 6 C py 257 4.169789 10 N s 174 -3.158756 7 C py Vector 219 Occ=0.000000D+00 E= 1.461619D+00 MO Center= 2.2D-01, -5.4D-01, -1.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.385084 4 C s 118 -8.069591 5 C s 227 7.266353 9 C px 172 -7.182952 7 C s 119 5.904373 5 C px 336 5.900119 13 C py 334 5.454520 13 C s 41 -4.656903 2 N s 68 4.279490 3 O s 257 4.090096 10 N s Vector 220 Occ=0.000000D+00 E= 1.472995D+00 MO Center= -4.2D-01, 8.5D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.218536 4 C s 334 -8.910494 13 C s 145 8.234162 6 C s 118 -6.497337 5 C s 284 5.005530 11 O s 172 -4.201804 7 C s 174 4.102425 7 C py 119 3.995562 5 C px 173 -3.765637 7 C px 257 -3.711432 10 N s Vector 221 Occ=0.000000D+00 E= 1.501282D+00 MO Center= 1.5D-01, -1.0D-01, 3.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.688297 7 C s 226 -6.901193 9 C s 334 5.307604 13 C s 149 5.171377 6 C s 145 -4.343414 6 C s 95 -4.088235 4 C s 118 3.664565 5 C s 146 3.111911 6 C px 411 -3.023905 18 H s 365 2.748701 14 O s Vector 222 Occ=0.000000D+00 E= 1.507717D+00 MO Center= 1.2D+00, 6.1D-01, 6.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.786708 4 C s 91 5.526811 4 C s 401 -4.391824 17 H s 41 -4.303931 2 N s 172 -4.281397 7 C s 149 -3.901838 6 C s 336 3.784435 13 C py 145 3.203610 6 C s 203 3.163142 8 O s 150 3.012630 6 C px Vector 223 Occ=0.000000D+00 E= 1.513376D+00 MO Center= 4.1D-01, -2.9D-01, -9.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.602814 10 N s 91 4.374263 4 C s 227 4.240282 9 C px 284 -4.220363 11 O s 150 4.046418 6 C px 361 -3.152137 14 O s 42 -3.087106 2 N px 231 3.060144 9 C px 336 3.057536 13 C py 334 2.956997 13 C s Vector 224 Occ=0.000000D+00 E= 1.549165D+00 MO Center= 6.1D-01, -6.1D-01, -6.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.772112 6 C s 95 -7.802384 4 C s 172 5.241540 7 C s 177 -4.908691 7 C px 91 -4.231664 4 C s 150 3.822771 6 C px 391 -3.536225 16 H s 123 -3.251250 5 C px 146 3.232312 6 C px 334 3.144131 13 C s Vector 225 Occ=0.000000D+00 E= 1.562340D+00 MO Center= -1.2D-01, 1.1D-02, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.291951 4 C s 361 -3.474730 14 O s 149 -3.391755 6 C s 334 -3.239883 13 C s 95 2.813706 4 C s 118 -2.164311 5 C s 365 1.888429 14 O s 336 1.693648 13 C py 199 1.552506 8 O s 341 1.476956 13 C pz Vector 226 Occ=0.000000D+00 E= 1.575181D+00 MO Center= -2.6D-01, -7.1D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.050093 9 C s 172 -3.986014 7 C s 68 3.357427 3 O s 335 2.676663 13 C px 124 -2.642783 5 C py 149 -2.586009 6 C s 381 -2.514274 15 H s 123 2.403885 5 C px 411 2.413187 18 H s 14 -2.349661 1 O s Vector 227 Occ=0.000000D+00 E= 1.599103D+00 MO Center= -2.5D-01, 4.4D-01, 2.8D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.602953 10 N s 284 -3.999097 11 O s 334 -3.524946 13 C s 172 -3.311759 7 C s 411 3.173927 18 H s 227 3.008675 9 C px 231 2.951893 9 C px 253 2.717782 10 N s 410 2.461797 18 H s 232 -2.265690 9 C py Vector 228 Occ=0.000000D+00 E= 1.602432D+00 MO Center= 6.3D-01, 1.5D+00, 8.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.543851 10 N s 91 7.958424 4 C s 95 -5.781230 4 C s 311 -5.789510 12 O s 232 -5.115628 9 C py 149 4.992978 6 C s 172 -4.957332 7 C s 145 4.755901 6 C s 228 -4.254220 9 C py 253 4.270032 10 N s Vector 229 Occ=0.000000D+00 E= 1.620641D+00 MO Center= 3.7D-01, -5.1D-01, 1.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.234881 6 C s 172 5.015672 7 C s 95 4.809480 4 C s 120 3.918443 5 C py 124 3.902940 5 C py 150 3.819603 6 C px 91 -3.670188 4 C s 381 3.520964 15 H s 226 -3.495291 9 C s 145 -3.411964 6 C s Vector 230 Occ=0.000000D+00 E= 1.642470D+00 MO Center= -2.5D-01, -4.0D-01, -1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.658940 10 N s 37 4.465506 2 N s 95 -4.417952 4 C s 149 4.239280 6 C s 118 -3.469603 5 C s 311 -3.030248 12 O s 92 2.927453 4 C px 232 -2.849666 9 C py 93 2.194431 4 C py 336 -2.149104 13 C py Vector 231 Occ=0.000000D+00 E= 1.654645D+00 MO Center= -2.5D-01, -6.4D-01, -2.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.225313 10 N s 37 6.070193 2 N s 284 5.168404 11 O s 93 4.823405 4 C py 334 -3.872123 13 C s 95 3.693416 4 C s 149 -3.471241 6 C s 97 2.681667 4 C py 232 2.583193 9 C py 68 2.522223 3 O s Vector 232 Occ=0.000000D+00 E= 1.666595D+00 MO Center= -3.7D-01, -8.3D-02, 9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.327468 2 N s 257 9.046825 10 N s 95 -8.406026 4 C s 226 7.717056 9 C s 334 -7.539204 13 C s 311 -6.965456 12 O s 14 -6.904829 1 O s 149 6.735443 6 C s 91 6.012753 4 C s 118 -4.560118 5 C s Vector 233 Occ=0.000000D+00 E= 1.674861D+00 MO Center= -5.1D-01, -5.4D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.337889 2 N s 91 -6.593513 4 C s 172 -5.797432 7 C s 95 -5.316675 4 C s 257 -5.220467 10 N s 226 4.975731 9 C s 149 4.894660 6 C s 68 -4.163685 3 O s 14 -3.334138 1 O s 97 3.122247 4 C py Vector 234 Occ=0.000000D+00 E= 1.685310D+00 MO Center= -4.6D-01, -2.3D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.304836 9 C s 41 -9.564801 2 N s 172 -6.887465 7 C s 253 -6.254621 10 N s 257 6.181923 10 N s 311 -5.862227 12 O s 14 5.795741 1 O s 97 -4.758016 4 C py 119 -4.702147 5 C px 173 4.589424 7 C px Vector 235 Occ=0.000000D+00 E= 1.700689D+00 MO Center= 1.3D-01, 3.8D-01, 1.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.082482 4 C s 118 -11.177795 5 C s 334 -8.816483 13 C s 257 -8.646137 10 N s 145 7.735423 6 C s 284 6.862925 11 O s 41 -6.644225 2 N s 146 -5.569411 6 C px 172 -4.947009 7 C s 174 4.785461 7 C py Vector 236 Occ=0.000000D+00 E= 1.722542D+00 MO Center= -4.7D-01, 4.3D-01, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.645684 10 N s 226 -5.765433 9 C s 284 -4.654495 11 O s 14 4.359651 1 O s 334 4.042197 13 C s 232 -3.942074 9 C py 42 -3.715926 2 N px 150 3.688282 6 C px 68 -3.619624 3 O s 227 3.466621 9 C px Vector 237 Occ=0.000000D+00 E= 1.724742D+00 MO Center= 8.1D-01, -4.2D-01, 1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 16.397921 5 C s 145 -13.069282 6 C s 91 -12.635937 4 C s 172 8.879622 7 C s 253 4.919509 10 N s 199 -4.699869 8 O s 37 4.288171 2 N s 226 -4.283058 9 C s 93 4.244164 4 C py 119 -4.083848 5 C px Vector 238 Occ=0.000000D+00 E= 1.740618D+00 MO Center= -4.2D-02, 5.1D-01, 3.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 8.232039 12 O s 227 -6.273876 9 C px 284 -5.416801 11 O s 95 -5.041416 4 C s 173 -5.005694 7 C px 257 -4.771946 10 N s 149 4.577292 6 C s 336 -4.427235 13 C py 258 -4.370557 10 N px 41 4.299134 2 N s Vector 239 Occ=0.000000D+00 E= 1.749649D+00 MO Center= 1.9D-01, 5.3D-01, 9.0D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.274419 4 C s 228 -3.624221 9 C py 390 3.589731 16 H s 226 -3.428548 9 C s 95 -3.352595 4 C s 172 2.992720 7 C s 145 -2.869066 6 C s 149 2.803621 6 C s 118 -2.765003 5 C s 150 -2.614239 6 C px Vector 240 Occ=0.000000D+00 E= 1.778365D+00 MO Center= -6.1D-01, -1.8D+00, -6.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -9.244906 3 O s 14 9.109603 1 O s 42 -6.902593 2 N px 43 5.034489 2 N py 340 3.213973 13 C py 64 3.162684 3 O s 10 -2.940648 1 O s 284 -2.379508 11 O s 123 -2.363585 5 C px 311 2.197810 12 O s Vector 241 Occ=0.000000D+00 E= 1.797751D+00 MO Center= -3.4D-01, -4.5D-01, -7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -7.017614 12 O s 68 -6.796541 3 O s 95 6.660340 4 C s 14 6.514877 1 O s 145 6.403943 6 C s 149 -6.219107 6 C s 340 6.081874 13 C py 257 5.839714 10 N s 42 -5.376518 2 N px 253 4.027001 10 N s Vector 242 Occ=0.000000D+00 E= 1.819299D+00 MO Center= 8.0D-02, 5.5D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 18.156989 6 C s 118 -15.567578 5 C s 334 -11.428581 13 C s 91 8.615421 4 C s 311 7.465281 12 O s 93 7.206806 4 C py 284 -7.058899 11 O s 120 -6.615493 5 C py 41 5.906326 2 N s 172 -5.837149 7 C s Vector 243 Occ=0.000000D+00 E= 1.832388D+00 MO Center= -2.5D-02, -1.5D-01, 6.4D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -16.250111 6 C s 118 16.031853 5 C s 172 12.066174 7 C s 226 -7.431068 9 C s 93 -6.057264 4 C py 146 5.515661 6 C px 120 5.061736 5 C py 174 -4.680551 7 C py 92 -4.588408 4 C px 41 -4.132725 2 N s Vector 244 Occ=0.000000D+00 E= 1.860044D+00 MO Center= 2.6D-01, 4.8D-01, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.882831 5 C s 334 -5.469576 13 C s 37 4.524673 2 N s 226 4.334066 9 C s 93 3.774185 4 C py 149 3.613928 6 C s 257 -3.421456 10 N s 380 -3.193613 15 H s 255 3.040808 10 N py 227 -2.940753 9 C px Vector 245 Occ=0.000000D+00 E= 1.867881D+00 MO Center= 3.2D-01, 2.0D-01, 1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.349223 4 C s 336 4.016858 13 C py 257 -3.696880 10 N s 226 3.177647 9 C s 172 -2.940603 7 C s 227 2.827272 9 C px 118 -2.567324 5 C s 173 2.482269 7 C px 93 2.343617 4 C py 39 1.462371 2 N py Vector 246 Occ=0.000000D+00 E= 1.868196D+00 MO Center= -2.5D-01, 1.6D-01, -1.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.255970 13 C s 118 -7.096231 5 C s 226 -5.572512 9 C s 228 4.892858 9 C py 145 4.319055 6 C s 229 3.326935 9 C pz 38 -3.163616 2 N px 14 -2.968108 1 O s 254 -2.698004 10 N px 335 2.636607 13 C px Vector 247 Occ=0.000000D+00 E= 1.891007D+00 MO Center= 3.9D-02, -1.4D-01, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.584132 5 C s 336 4.686404 13 C py 334 4.472617 13 C s 145 -4.317883 6 C s 226 -3.804772 9 C s 92 -3.469318 4 C px 41 3.238989 2 N s 227 3.071724 9 C px 228 2.765146 9 C py 14 -2.606339 1 O s Vector 248 Occ=0.000000D+00 E= 1.917814D+00 MO Center= -4.2D-01, 1.3D+00, 3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 9.855460 9 C px 172 -8.625073 7 C s 334 6.172264 13 C s 37 -4.876546 2 N s 173 4.840917 7 C px 255 -4.537772 10 N py 256 -4.193324 10 N pz 307 4.158761 12 O s 229 3.959103 9 C pz 92 -3.760982 4 C px Vector 249 Occ=0.000000D+00 E= 1.935341D+00 MO Center= -5.2D-01, -7.8D-01, -6.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.556639 4 C px 145 -5.124667 6 C s 334 4.782137 13 C s 118 -4.654497 5 C s 226 -4.551582 9 C s 38 -4.271136 2 N px 91 4.252075 4 C s 10 4.163957 1 O s 39 3.797827 2 N py 119 3.678710 5 C px Vector 250 Occ=0.000000D+00 E= 1.953588D+00 MO Center= 1.2D-01, -4.0D-01, -7.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 15.234780 7 C s 145 -12.577076 6 C s 226 -11.200593 9 C s 336 8.775783 13 C py 93 7.780710 4 C py 174 -7.423527 7 C py 228 6.170047 9 C py 92 -5.817025 4 C px 118 5.547802 5 C s 146 4.839167 6 C px Vector 251 Occ=0.000000D+00 E= 1.977966D+00 MO Center= 1.7D-01, 9.6D-01, 4.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.613556 13 C py 253 4.253832 10 N s 172 -3.503400 7 C s 226 -3.326464 9 C s 91 3.014049 4 C s 145 2.933132 6 C s 334 -2.936062 13 C s 257 -2.766301 10 N s 254 2.640710 10 N px 149 2.567124 6 C s Vector 252 Occ=0.000000D+00 E= 2.005951D+00 MO Center= 3.4D-02, -2.4D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.216014 13 C s 95 5.067472 4 C s 149 -4.809401 6 C s 226 -3.356278 9 C s 93 -2.995066 4 C py 92 2.472261 4 C px 118 -2.480273 5 C s 380 2.086488 15 H s 232 1.997662 9 C py 390 -1.998526 16 H s Vector 253 Occ=0.000000D+00 E= 2.024679D+00 MO Center= 4.6D-02, -9.7D-01, -1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.576913 5 C s 37 8.453268 2 N s 172 -8.057341 7 C s 145 7.921533 6 C s 92 5.227572 4 C px 95 5.164429 4 C s 149 -4.562813 6 C s 227 4.509566 9 C px 146 -3.556693 6 C px 120 -3.440737 5 C py Vector 254 Occ=0.000000D+00 E= 2.032929D+00 MO Center= -2.2D-02, 9.9D-01, 2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.198666 7 C s 226 -5.085024 9 C s 37 -5.015038 2 N s 334 -4.843071 13 C s 92 -4.116917 4 C px 91 4.020770 4 C s 227 -3.842447 9 C px 118 3.073864 5 C s 253 3.088107 10 N s 39 -2.990950 2 N py Vector 255 Occ=0.000000D+00 E= 2.050224D+00 MO Center= 5.6D-01, -1.0D+00, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.343074 4 C px 119 4.313839 5 C px 118 -3.900431 5 C s 336 -3.503013 13 C py 334 3.290034 13 C s 39 3.030282 2 N py 93 -2.788275 4 C py 147 2.515951 6 C py 173 -2.511165 7 C px 226 -2.464174 9 C s Vector 256 Occ=0.000000D+00 E= 2.057447D+00 MO Center= 1.7D-01, 1.2D+00, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.598912 9 C s 253 -8.597808 10 N s 334 -7.141313 13 C s 227 -5.591385 9 C px 145 4.670689 6 C s 118 -4.374614 5 C s 174 3.423796 7 C py 280 3.101820 11 O s 229 -3.029941 9 C pz 149 -2.953129 6 C s Vector 257 Occ=0.000000D+00 E= 2.109796D+00 MO Center= -3.7D-01, -5.0D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.304104 4 C s 336 4.805287 13 C py 37 -4.513567 2 N s 172 -3.610097 7 C s 380 -3.245505 15 H s 149 3.217771 6 C s 95 -3.061061 4 C s 390 2.542236 16 H s 131 -2.377360 5 C d -2 162 -2.113791 6 C d 2 Vector 258 Occ=0.000000D+00 E= 2.121438D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.102053 9 C s 91 -2.563263 4 C s 253 -2.073258 10 N s 334 -2.051500 13 C s 149 1.856464 6 C s 95 -1.660732 4 C s 118 1.609746 5 C s 336 -1.374062 13 C py 37 1.216985 2 N s 172 -1.084277 7 C s Vector 259 Occ=0.000000D+00 E= 2.172510D+00 MO Center= -1.0D-02, 4.2D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.313877 4 C s 149 -4.798451 6 C s 95 4.546036 4 C s 334 -4.332219 13 C s 172 -3.955951 7 C s 336 3.836724 13 C py 145 3.630745 6 C s 228 -3.645741 9 C py 253 3.518213 10 N s 174 3.200105 7 C py Vector 260 Occ=0.000000D+00 E= 2.196905D+00 MO Center= -4.5D-01, 9.9D-01, -3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.724717 13 C py 118 1.702955 5 C s 363 -1.606133 14 O py 172 1.477623 7 C s 227 -1.483200 9 C px 340 -1.456072 13 C py 365 1.455114 14 O s 226 -1.440540 9 C s 145 -1.391718 6 C s 258 -1.299399 10 N px Vector 261 Occ=0.000000D+00 E= 2.236466D+00 MO Center= -3.8D-01, 6.8D-02, -4.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.612598 7 C s 145 5.340035 6 C s 334 -4.544141 13 C s 149 -4.463407 6 C s 228 -4.182216 9 C py 95 3.881285 4 C s 253 3.652385 10 N s 118 -3.341678 5 C s 227 3.101115 9 C px 174 2.775345 7 C py Vector 262 Occ=0.000000D+00 E= 2.265327D+00 MO Center= -9.1D-01, -2.4D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.932292 13 C s 361 -2.619183 14 O s 227 -2.237637 9 C px 172 2.056886 7 C s 337 -2.008131 13 C pz 149 1.724662 6 C s 173 -1.696661 7 C px 91 -1.669815 4 C s 118 1.643760 5 C s 226 -1.439448 9 C s Vector 263 Occ=0.000000D+00 E= 2.317286D+00 MO Center= 7.1D-01, 5.0D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.521642 13 C s 199 9.157593 8 O s 226 -7.316895 9 C s 91 -6.320486 4 C s 400 -5.861192 17 H s 118 5.066953 5 C s 390 -4.768579 16 H s 380 3.645865 15 H s 162 3.542414 6 C d 2 257 3.441713 10 N s Vector 264 Occ=0.000000D+00 E= 2.343592D+00 MO Center= -3.7D-01, 5.7D-01, 4.9D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.066421 9 C s 400 2.186027 17 H s 172 -2.069425 7 C s 334 -2.049912 13 C s 149 -1.966343 6 C s 199 -1.894443 8 O s 95 1.688491 4 C s 232 1.502384 9 C py 178 -1.236463 7 C py 118 -1.225634 5 C s Vector 265 Occ=0.000000D+00 E= 2.372838D+00 MO Center= -3.9D-01, 1.8D-01, -9.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.972658 14 O s 420 -4.678408 19 H s 337 4.618397 13 C pz 172 -4.221079 7 C s 149 -4.136890 6 C s 199 3.810088 8 O s 227 3.183934 9 C px 95 3.080724 4 C s 364 3.015492 14 O pz 226 -2.466057 9 C s Vector 266 Occ=0.000000D+00 E= 2.415479D+00 MO Center= -4.1D-01, 4.1D-01, -8.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -5.978833 13 C py 149 -5.845410 6 C s 95 5.528700 4 C s 420 5.495503 19 H s 226 4.453165 9 C s 365 4.337033 14 O s 92 4.030721 4 C px 93 -3.595502 4 C py 118 -3.218606 5 C s 231 2.938395 9 C px Vector 267 Occ=0.000000D+00 E= 2.422280D+00 MO Center= 1.5D+00, 1.3D+00, 8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -8.430078 7 C s 95 8.109784 4 C s 149 -7.926344 6 C s 199 7.220205 8 O s 203 5.501449 8 O s 178 -5.074627 7 C py 174 -3.472453 7 C py 201 -3.482751 8 O py 226 3.349770 9 C s 173 -3.133755 7 C px Vector 268 Occ=0.000000D+00 E= 2.461121D+00 MO Center= 7.0D-01, 1.0D+00, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.225713 7 C s 91 -6.433905 4 C s 226 -6.149913 9 C s 334 5.495164 13 C s 199 -4.981061 8 O s 400 4.741665 17 H s 145 -2.670895 6 C s 420 2.478987 19 H s 118 2.340737 5 C s 390 -2.334808 16 H s Vector 269 Occ=0.000000D+00 E= 2.508256D+00 MO Center= 1.5D+00, 1.1D+00, 7.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.912569 7 C s 390 -3.672328 16 H s 189 3.220941 7 C d 2 162 3.153779 6 C d 2 226 -2.990015 9 C s 200 -2.866365 8 O px 95 -2.617757 4 C s 380 2.584870 15 H s 149 2.275556 6 C s 147 -2.168888 6 C py Vector 270 Occ=0.000000D+00 E= 2.551902D+00 MO Center= -6.2D-01, -1.4D+00, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.093021 2 N s 91 -5.259079 4 C s 10 -5.225921 1 O s 334 4.719518 13 C s 118 4.226445 5 C s 253 4.087743 10 N s 12 -3.065247 1 O py 280 -2.953444 11 O s 39 -2.684525 2 N py 64 -2.596252 3 O s Vector 271 Occ=0.000000D+00 E= 2.569168D+00 MO Center= -1.9D-01, 6.1D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 5.842077 12 O s 253 -4.533525 10 N s 10 -3.610739 1 O s 173 3.071321 7 C px 118 2.942732 5 C s 227 2.941691 9 C px 38 2.830672 2 N px 92 -2.834043 4 C px 91 -2.794072 4 C s 255 -2.734456 10 N py Vector 272 Occ=0.000000D+00 E= 2.572105D+00 MO Center= -1.4D+00, -2.7D-01, -2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.145689 2 N s 253 -6.273814 10 N s 64 -5.790649 3 O s 149 5.122523 6 C s 280 4.739127 11 O s 95 -4.627593 4 C s 336 -4.374683 13 C py 65 -3.686644 3 O px 226 3.363374 9 C s 38 -3.144962 2 N px Vector 273 Occ=0.000000D+00 E= 2.598380D+00 MO Center= -1.0D+00, 1.0D+00, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.021248 4 C s 149 -9.391318 6 C s 172 -6.470111 7 C s 280 -6.291964 11 O s 254 -5.573765 10 N px 334 5.368081 13 C s 118 -4.947608 5 C s 227 4.799371 9 C px 307 4.814501 12 O s 256 -4.153709 10 N pz Vector 274 Occ=0.000000D+00 E= 2.639224D+00 MO Center= -3.2D-01, -1.3D+00, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.969566 6 C s 95 6.797482 4 C s 38 -5.502728 2 N px 10 4.859126 1 O s 39 4.674218 2 N py 64 -4.318752 3 O s 14 3.732874 1 O s 92 3.706866 4 C px 334 3.568817 13 C s 257 3.334009 10 N s Vector 275 Occ=0.000000D+00 E= 2.686167D+00 MO Center= 1.1D-01, 2.3D-01, 2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -7.812294 13 C s 95 7.127096 4 C s 149 -6.061502 6 C s 226 5.052923 9 C s 41 -4.545496 2 N s 91 4.173802 4 C s 92 -3.894503 4 C px 199 -3.037342 8 O s 284 3.016042 11 O s 39 -2.793536 2 N py Vector 276 Occ=0.000000D+00 E= 2.706192D+00 MO Center= -9.9D-02, -7.6D-02, 1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.620522 10 N s 149 5.323742 6 C s 41 -4.781555 2 N s 95 -3.686310 4 C s 334 -2.870039 13 C s 14 2.568851 1 O s 38 -2.162932 2 N px 92 2.100346 4 C px 239 2.102447 9 C d -2 91 2.060558 4 C s Vector 277 Occ=0.000000D+00 E= 2.719266D+00 MO Center= -6.8D-01, -1.7D-01, -1.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.233041 2 N s 257 -6.869374 10 N s 95 4.446227 4 C s 149 -3.999705 6 C s 68 -3.591062 3 O s 91 -3.578857 4 C s 226 3.292395 9 C s 284 3.231050 11 O s 336 -3.138379 13 C py 97 2.523176 4 C py Vector 278 Occ=0.000000D+00 E= 2.801174D+00 MO Center= 8.2D-01, -4.5D-01, 2.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.784749 10 N s 334 -3.034847 13 C s 41 2.558873 2 N s 95 -2.229871 4 C s 284 -2.093919 11 O s 361 1.771796 14 O s 68 -1.484848 3 O s 226 -1.475271 9 C s 335 -1.446298 13 C px 93 1.369787 4 C py Vector 279 Occ=0.000000D+00 E= 2.809139D+00 MO Center= 1.8D+00, -3.5D-01, 4.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 -3.113486 15 H s 14 2.925863 1 O s 41 -2.793118 2 N s 390 -2.340468 16 H s 145 2.130317 6 C s 334 -2.073819 13 C s 172 -1.912504 7 C s 91 1.896507 4 C s 120 -1.859313 5 C py 146 1.719511 6 C px Vector 280 Occ=0.000000D+00 E= 2.877787D+00 MO Center= 4.3D-01, 3.6D-01, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.445712 4 C s 149 -5.459086 6 C s 334 4.405215 13 C s 226 -3.239735 9 C s 340 3.120972 13 C py 91 -2.896838 4 C s 231 2.362477 9 C px 257 2.066416 10 N s 68 -1.760987 3 O s 150 1.709705 6 C px Vector 281 Occ=0.000000D+00 E= 2.880871D+00 MO Center= 5.6D-01, -1.3D-02, -1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.810878 4 C s 334 4.596995 13 C s 149 -4.213860 6 C s 340 4.026390 13 C py 92 2.446082 4 C px 14 2.427580 1 O s 41 -2.311870 2 N s 119 2.148328 5 C px 336 -2.158982 13 C py 93 -2.122856 4 C py Vector 282 Occ=0.000000D+00 E= 2.904489D+00 MO Center= 1.2D+00, -3.6D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.346600 7 C s 118 4.208176 5 C s 226 -3.927121 9 C s 145 -2.788324 6 C s 146 2.542583 6 C px 173 -2.161266 7 C px 227 -2.132185 9 C px 92 -1.794768 4 C px 257 1.758103 10 N s 91 -1.459852 4 C s Vector 283 Occ=0.000000D+00 E= 2.914269D+00 MO Center= 9.9D-01, 3.6D-01, 1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.997503 13 C s 145 -4.548448 6 C s 91 -4.196610 4 C s 93 -4.048938 4 C py 172 -3.906555 7 C s 226 3.858285 9 C s 149 3.506530 6 C s 227 2.929511 9 C px 120 2.913845 5 C py 173 2.852344 7 C px Vector 284 Occ=0.000000D+00 E= 2.986724D+00 MO Center= 1.3D-01, -3.0D-03, 5.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.722658 4 C s 149 -2.731240 6 C s 227 1.543152 9 C px 361 1.410047 14 O s 256 -1.131762 10 N pz 254 -1.125314 10 N px 231 1.070200 9 C px 90 -1.030105 4 C pz 225 1.023443 9 C pz 284 -1.009993 11 O s Vector 285 Occ=0.000000D+00 E= 3.069271D+00 MO Center= 9.2D-01, -2.3D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.093283 13 C s 172 -3.708604 7 C s 340 -2.748634 13 C py 199 2.232929 8 O s 232 2.169856 9 C py 311 2.031291 12 O s 253 -1.985433 10 N s 119 1.945932 5 C px 42 1.804152 2 N px 228 1.725940 9 C py Vector 286 Occ=0.000000D+00 E= 3.087678D+00 MO Center= 1.5D+00, -7.4D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.772349 4 C s 145 4.687101 6 C s 146 -4.432873 6 C px 120 -4.388816 5 C py 118 -4.330111 5 C s 172 -3.222205 7 C s 257 2.244554 10 N s 336 2.154311 13 C py 93 2.113931 4 C py 119 1.987704 5 C px Vector 287 Occ=0.000000D+00 E= 3.109807D+00 MO Center= 9.7D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.806524 4 C s 118 -1.886843 5 C s 334 -1.762035 13 C s 257 1.693927 10 N s 145 1.635908 6 C s 120 -1.413789 5 C py 93 1.375992 4 C py 361 1.294477 14 O s 336 1.286799 13 C py 337 1.275860 13 C pz Vector 288 Occ=0.000000D+00 E= 3.159554D+00 MO Center= 3.0D-01, 9.3D-02, 2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.344808 13 C s 226 -5.228244 9 C s 172 4.074331 7 C s 410 -2.977070 18 H s 228 2.803198 9 C py 149 2.541662 6 C s 336 2.476348 13 C py 95 -2.282762 4 C s 146 2.248738 6 C px 174 -2.126168 7 C py Vector 289 Occ=0.000000D+00 E= 3.222153D+00 MO Center= 3.7D-01, -3.3D-01, 6.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.343711 13 C s 410 -3.209089 18 H s 145 -2.775999 6 C s 335 -2.561909 13 C px 226 -2.505378 9 C s 172 2.391576 7 C s 118 1.544950 5 C s 380 1.219159 15 H s 37 -1.169850 2 N s 174 -1.163634 7 C py Vector 290 Occ=0.000000D+00 E= 3.257112D+00 MO Center= 1.0D+00, -5.5D-01, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.514064 5 C s 91 -1.827560 4 C s 410 -1.526239 18 H s 253 1.488412 10 N s 173 -1.431479 7 C px 146 1.394696 6 C px 336 -1.366681 13 C py 229 -1.302099 9 C pz 227 -1.293623 9 C px 335 -1.259308 13 C px Vector 291 Occ=0.000000D+00 E= 3.265166D+00 MO Center= 3.7D-01, -4.1D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.942208 13 C s 336 4.500959 13 C py 145 -4.460144 6 C s 410 -3.823364 18 H s 174 -3.630593 7 C py 228 3.357552 9 C py 226 -3.321267 9 C s 118 3.213633 5 C s 227 2.995679 9 C px 146 2.720899 6 C px Vector 292 Occ=0.000000D+00 E= 3.296284D+00 MO Center= 6.6D-01, -5.0D-02, 1.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.347035 9 C s 91 -2.797017 4 C s 37 2.460240 2 N s 253 -2.074827 10 N s 185 1.173151 7 C d -2 149 1.120489 6 C s 97 1.081081 4 C py 280 0.977625 11 O s 172 -0.952963 7 C s 340 -0.955331 13 C py Vector 293 Occ=0.000000D+00 E= 3.307422D+00 MO Center= 6.9D-01, -3.6D-01, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.693194 13 C s 149 -3.424596 6 C s 95 3.292146 4 C s 226 -2.957248 9 C s 91 -2.738613 4 C s 145 -2.652129 6 C s 93 -1.891623 4 C py 232 1.830341 9 C py 178 -1.606819 7 C py 162 1.544027 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.329277D+00 MO Center= 8.9D-01, -2.1D-01, 1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.892500 4 C s 118 -3.763303 5 C s 92 2.349832 4 C px 119 2.060363 5 C px 95 1.879585 4 C s 226 -1.679807 9 C s 149 -1.582372 6 C s 390 1.544603 16 H s 146 -1.367428 6 C px 172 -1.212547 7 C s Vector 295 Occ=0.000000D+00 E= 3.359946D+00 MO Center= 1.2D+00, -8.5D-01, 9.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.117681 5 C s 145 3.869406 6 C s 226 -3.887271 9 C s 93 3.441713 4 C py 334 -3.262799 13 C s 336 2.777551 13 C py 173 -2.684371 7 C px 92 -2.369582 4 C px 380 -2.025750 15 H s 120 -1.684256 5 C py Vector 296 Occ=0.000000D+00 E= 3.368923D+00 MO Center= 7.3D-01, -4.3D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.918306 5 C s 92 -2.842172 4 C px 93 2.437354 4 C py 336 2.321406 13 C py 41 1.744022 2 N s 37 -1.671203 2 N s 119 -1.609828 5 C px 410 -1.603054 18 H s 39 -1.593474 2 N py 150 -1.581280 6 C px Vector 297 Occ=0.000000D+00 E= 3.387584D+00 MO Center= 5.0D-01, -4.2D-02, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.483676 4 C s 149 -3.211546 6 C s 91 -3.086961 4 C s 227 2.917869 9 C px 173 2.625583 7 C px 334 2.592814 13 C s 172 -2.162692 7 C s 337 2.124793 13 C pz 253 2.003204 10 N s 231 1.762610 9 C px Vector 298 Occ=0.000000D+00 E= 3.412762D+00 MO Center= 5.0D-01, -2.6D-01, 3.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.693717 5 C s 145 -2.414992 6 C s 337 2.368151 13 C pz 91 -1.963218 4 C s 162 1.754392 6 C d 2 334 1.699328 13 C s 131 1.612529 5 C d -2 104 1.595523 4 C d -2 199 1.602387 8 O s 361 1.477495 14 O s Vector 299 Occ=0.000000D+00 E= 3.430609D+00 MO Center= 6.2D-01, -1.5D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.061203 4 C s 118 -5.072429 5 C s 172 -3.731374 7 C s 334 3.592749 13 C s 119 2.850131 5 C px 95 -2.426613 4 C s 92 2.305690 4 C px 146 -2.287469 6 C px 149 2.242739 6 C s 410 -1.893818 18 H s Vector 300 Occ=0.000000D+00 E= 3.463793D+00 MO Center= 1.0D+00, -1.6D-01, 2.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.068426 6 C s 172 -3.762225 7 C s 199 3.109292 8 O s 173 -2.649550 7 C px 226 -2.153251 9 C s 253 2.009228 10 N s 41 1.830138 2 N s 124 -1.739482 5 C py 390 -1.634514 16 H s 147 1.582288 6 C py Vector 301 Occ=0.000000D+00 E= 3.482001D+00 MO Center= 1.0D+00, -8.4D-02, 3.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.377841 6 C s 95 4.269187 4 C s 228 -2.900491 9 C py 41 -2.678612 2 N s 174 2.546804 7 C py 172 -2.286642 7 C s 257 2.291406 10 N s 203 -1.730033 8 O s 226 1.729703 9 C s 177 1.662983 7 C px Vector 302 Occ=0.000000D+00 E= 3.516233D+00 MO Center= 9.1D-01, -1.2D-02, 2.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.118239 6 C s 145 3.962526 6 C s 95 3.922535 4 C s 172 -3.114754 7 C s 146 -2.784503 6 C px 174 1.901980 7 C py 178 -1.727138 7 C py 123 1.547962 5 C px 227 -1.515172 9 C px 199 1.475311 8 O s Vector 303 Occ=0.000000D+00 E= 3.552339D+00 MO Center= 6.2D-01, -2.3D-01, 4.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.435431 4 C s 149 3.704403 6 C s 95 -3.675681 4 C s 37 -1.949245 2 N s 410 -1.622966 18 H s 118 -1.556799 5 C s 231 -1.560703 9 C px 335 -1.535806 13 C px 365 -1.202950 14 O s 226 1.184957 9 C s Vector 304 Occ=0.000000D+00 E= 3.555806D+00 MO Center= 3.8D-01, -3.0D-01, -3.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -3.778344 9 C px 149 3.607917 6 C s 95 -3.266063 4 C s 226 2.685449 9 C s 253 -2.697551 10 N s 172 2.400850 7 C s 91 2.377814 4 C s 337 -2.266472 13 C pz 365 -1.792235 14 O s 37 -1.743581 2 N s Vector 305 Occ=0.000000D+00 E= 3.565520D+00 MO Center= 1.2D+00, -1.2D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.910369 4 C px 145 -2.408033 6 C s 336 -2.375955 13 C py 226 2.183425 9 C s 120 1.698482 5 C py 228 -1.678802 9 C py 118 -1.494182 5 C s 361 1.499772 14 O s 93 -1.458857 4 C py 135 -1.413491 5 C d 2 Vector 306 Occ=0.000000D+00 E= 3.589380D+00 MO Center= 8.1D-01, -4.1D-01, 1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.574095 6 C s 118 6.935728 5 C s 226 4.258528 9 C s 149 2.794393 6 C s 120 2.722105 5 C py 91 -2.609631 4 C s 95 -2.294628 4 C s 146 2.214258 6 C px 336 -1.537890 13 C py 410 -1.520227 18 H s Vector 307 Occ=0.000000D+00 E= 3.622705D+00 MO Center= 5.4D-01, -4.5D-01, -9.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -5.237947 4 C s 91 5.101376 4 C s 118 -4.559801 5 C s 149 4.545412 6 C s 334 -2.609945 13 C s 93 2.388705 4 C py 41 2.304451 2 N s 340 -2.153036 13 C py 226 2.050397 9 C s 174 -1.810986 7 C py Vector 308 Occ=0.000000D+00 E= 3.628527D+00 MO Center= 3.4D-01, -3.2D-01, -2.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.180111 6 C s 172 -3.925244 7 C s 120 -2.582457 5 C py 93 2.452332 4 C py 118 -2.463421 5 C s 336 2.265351 13 C py 41 2.237784 2 N s 227 2.032435 9 C px 146 -1.484691 6 C px 284 -1.393240 11 O s Vector 309 Occ=0.000000D+00 E= 3.632055D+00 MO Center= 4.8D-01, 1.3D-01, 4.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.916134 5 C s 145 -4.453772 6 C s 336 3.295129 13 C py 174 -2.408820 7 C py 92 -2.166462 4 C px 91 2.127011 4 C s 93 2.123208 4 C py 227 2.080691 9 C px 337 1.972130 13 C pz 146 1.848743 6 C px Vector 310 Occ=0.000000D+00 E= 3.652068D+00 MO Center= 2.9D-01, -2.8D-01, -1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.969769 13 C s 226 -5.512204 9 C s 337 3.941131 13 C pz 410 -3.685678 18 H s 149 -3.577351 6 C s 95 3.193240 4 C s 361 2.710111 14 O s 91 -2.555210 4 C s 333 1.943540 13 C pz 228 1.607621 9 C py Vector 311 Occ=0.000000D+00 E= 3.674397D+00 MO Center= 4.3D-01, -2.2D-02, 1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.572929 5 C s 172 -5.913722 7 C s 92 -5.862702 4 C px 336 5.179508 13 C py 227 3.732829 9 C px 119 -2.872999 5 C px 226 -2.215890 9 C s 93 2.031325 4 C py 145 1.960222 6 C s 229 1.873297 9 C pz Vector 312 Occ=0.000000D+00 E= 3.696862D+00 MO Center= 3.1D-01, -4.5D-01, -6.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.903935 4 C s 118 -3.722569 5 C s 334 -3.563130 13 C s 410 2.132988 18 H s 336 1.890196 13 C py 119 1.681948 5 C px 93 1.654622 4 C py 120 -1.473519 5 C py 41 -1.315189 2 N s 227 1.285644 9 C px Vector 313 Occ=0.000000D+00 E= 3.699608D+00 MO Center= 6.9D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.147610 7 C s 227 -2.034751 9 C px 118 -1.608953 5 C s 174 -1.559217 7 C py 336 -1.544420 13 C py 147 -1.464708 6 C py 175 -1.388387 7 C pz 335 1.299619 13 C px 145 -1.198638 6 C s 93 -1.113684 4 C py Vector 314 Occ=0.000000D+00 E= 3.723774D+00 MO Center= 6.8D-01, -3.7D-01, 6.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.489736 9 C s 91 -6.321228 4 C s 172 -5.206547 7 C s 145 3.318665 6 C s 119 -3.033165 5 C px 41 2.922190 2 N s 227 2.930667 9 C px 173 2.588802 7 C px 147 -1.821373 6 C py 92 -1.809713 4 C px Vector 315 Occ=0.000000D+00 E= 3.738848D+00 MO Center= 4.7D-01, 2.4D-01, 1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.824057 7 C s 226 -5.952978 9 C s 145 -5.843535 6 C s 334 5.227114 13 C s 118 4.229300 5 C s 174 -4.024943 7 C py 228 2.766019 9 C py 92 -2.515716 4 C px 91 -2.373005 4 C s 257 -2.362367 10 N s Vector 316 Occ=0.000000D+00 E= 3.796626D+00 MO Center= 1.0D+00, -8.7D-02, 2.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.278609 13 C s 91 -3.421387 4 C s 118 3.297744 5 C s 145 -2.032973 6 C s 227 1.725892 9 C px 120 1.568177 5 C py 95 1.500149 4 C s 149 -1.488371 6 C s 142 1.317331 6 C px 390 -1.264693 16 H s Vector 317 Occ=0.000000D+00 E= 3.801348D+00 MO Center= 6.7D-01, 1.4D-01, 2.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.529026 7 C s 226 -6.324393 9 C s 145 -5.793582 6 C s 118 4.671606 5 C s 334 4.683417 13 C s 174 -3.280656 7 C py 228 2.704627 9 C py 146 2.605415 6 C px 199 2.469391 8 O s 390 -2.455005 16 H s Vector 318 Occ=0.000000D+00 E= 3.838014D+00 MO Center= 4.4D-01, 1.9D-02, 1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.861115 13 C s 95 4.451974 4 C s 149 -4.157834 6 C s 91 -2.783013 4 C s 118 2.380099 5 C s 335 2.229696 13 C px 231 1.894910 9 C px 108 1.876055 4 C d 2 173 1.585043 7 C px 150 1.563182 6 C px Vector 319 Occ=0.000000D+00 E= 3.851559D+00 MO Center= 7.2D-01, -3.7D-01, 2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.523077 7 C s 227 -1.611127 9 C px 145 -1.525592 6 C s 91 -1.181245 4 C s 36 1.087855 2 N pz 233 1.077876 9 C pz 226 -0.918358 9 C s 173 -0.870110 7 C px 336 -0.847083 13 C py 179 -0.813564 7 C pz Vector 320 Occ=0.000000D+00 E= 3.875005D+00 MO Center= -1.4D-02, 8.3D-01, 2.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.725230 6 C s 95 4.634706 4 C s 226 -4.125534 9 C s 172 3.227162 7 C s 41 -2.212598 2 N s 118 2.215906 5 C s 92 -2.088483 4 C px 232 1.949545 9 C py 145 -1.914715 6 C s 231 1.923606 9 C px Vector 321 Occ=0.000000D+00 E= 3.879080D+00 MO Center= 4.1D-01, -1.9D-01, 1.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.539587 9 C px 173 2.175098 7 C px 334 1.915654 13 C s 91 1.903873 4 C s 172 -1.844394 7 C s 257 1.468901 10 N s 118 -1.459054 5 C s 253 1.450297 10 N s 311 -1.295216 12 O s 199 -1.263354 8 O s Vector 322 Occ=0.000000D+00 E= 3.901470D+00 MO Center= 3.4D-01, -2.0D-01, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.299978 9 C s 95 3.710590 4 C s 149 -3.696687 6 C s 162 3.179233 6 C d 2 334 -2.949886 13 C s 91 2.815116 4 C s 232 2.645266 9 C py 145 2.511885 6 C s 380 2.339533 15 H s 146 -2.273864 6 C px Vector 323 Occ=0.000000D+00 E= 3.946966D+00 MO Center= -7.1D-01, 4.3D-01, -1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.290450 13 C s 227 3.229148 9 C px 91 2.310812 4 C s 226 -2.083134 9 C s 253 2.045743 10 N s 229 1.902667 9 C pz 336 1.687997 13 C py 118 -1.613785 5 C s 173 1.534442 7 C px 172 -1.517800 7 C s Vector 324 Occ=0.000000D+00 E= 3.956938D+00 MO Center= 6.5D-01, 6.3D-02, 2.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.796346 6 C s 95 2.770671 4 C s 118 -2.653198 5 C s 147 -2.575425 6 C py 173 2.515147 7 C px 334 2.422968 13 C s 227 2.169075 9 C px 239 -2.070014 9 C d -2 203 -2.013540 8 O s 143 -1.689519 6 C py Vector 325 Occ=0.000000D+00 E= 3.975827D+00 MO Center= 6.1D-01, -1.5D-01, -1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.256993 6 C s 172 -3.107578 7 C s 118 -2.886083 5 C s 226 2.503253 9 C s 92 2.054174 4 C px 173 1.978579 7 C px 380 -1.940971 15 H s 93 -1.745335 4 C py 116 -1.504975 5 C py 41 -1.462807 2 N s Vector 326 Occ=0.000000D+00 E= 3.989690D+00 MO Center= 6.0D-01, 6.8D-02, 3.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.609428 6 C s 95 -4.991888 4 C s 334 4.180024 13 C s 177 -2.019927 7 C px 340 -1.923650 13 C py 390 1.629263 16 H s 227 1.496957 9 C px 92 1.474253 4 C px 93 -1.480476 4 C py 145 -1.424980 6 C s Vector 327 Occ=0.000000D+00 E= 4.000632D+00 MO Center= 1.9D+00, -8.4D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.563893 6 C s 95 2.469934 4 C s 145 1.982531 6 C s 172 -1.771923 7 C s 231 1.520213 9 C px 178 -1.105731 7 C py 199 0.936877 8 O s 226 0.802995 9 C s 257 0.806539 10 N s 340 0.806498 13 C py Vector 328 Occ=0.000000D+00 E= 4.032495D+00 MO Center= 8.4D-01, -5.6D-01, 9.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.485110 6 C s 95 -3.644171 4 C s 257 -2.109460 10 N s 227 -2.030631 9 C px 173 -1.956963 7 C px 253 -1.945596 10 N s 177 -1.934612 7 C px 226 1.407031 9 C s 104 1.353052 4 C d -2 239 -1.341444 9 C d -2 Vector 329 Occ=0.000000D+00 E= 4.044164D+00 MO Center= 1.9D+00, -1.2D+00, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.406113 4 C s 118 -1.173840 5 C s 334 -0.994579 13 C s 257 -0.949852 10 N s 226 0.841390 9 C s 149 0.824297 6 C s 119 -0.774319 5 C px 239 -0.768766 9 C d -2 335 -0.721668 13 C px 390 0.719891 16 H s Vector 330 Occ=0.000000D+00 E= 4.080962D+00 MO Center= 8.4D-01, 1.4D-01, 2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.373846 4 C s 95 -3.632421 4 C s 149 3.307878 6 C s 334 -3.127083 13 C s 228 -2.880817 9 C py 37 -2.837635 2 N s 253 2.676837 10 N s 172 -2.265922 7 C s 257 2.255252 10 N s 118 -2.204540 5 C s Vector 331 Occ=0.000000D+00 E= 4.111219D+00 MO Center= -8.4D-02, 3.9D-01, -3.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.084261 4 C s 118 -2.949125 5 C s 334 -2.569984 13 C s 145 2.031283 6 C s 149 1.626348 6 C s 335 -1.558506 13 C px 253 1.480077 10 N s 93 1.424777 4 C py 172 1.384767 7 C s 95 -1.338373 4 C s Vector 332 Occ=0.000000D+00 E= 4.146443D+00 MO Center= 2.3D-02, -1.4D-01, -8.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.315028 6 C s 172 -3.166021 7 C s 91 2.863688 4 C s 334 -2.627117 13 C s 335 -2.495017 13 C px 226 2.403339 9 C s 41 -2.100413 2 N s 93 1.964063 4 C py 37 1.663884 2 N s 337 -1.581537 13 C pz Vector 333 Occ=0.000000D+00 E= 4.176655D+00 MO Center= 1.1D+00, 4.8D-01, 2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.618924 7 C s 226 -5.882138 9 C s 91 -2.322066 4 C s 380 2.324910 15 H s 41 2.082053 2 N s 334 1.711538 13 C s 199 -1.670581 8 O s 253 1.654142 10 N s 119 -1.626722 5 C px 335 1.458799 13 C px Vector 334 Occ=0.000000D+00 E= 4.225777D+00 MO Center= -5.6D-02, -3.3D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.207894 9 C s 334 -3.012290 13 C s 172 -2.630067 7 C s 91 2.315998 4 C s 118 -2.085008 5 C s 162 -2.059223 6 C d 2 131 -1.787560 5 C d -2 149 -1.778618 6 C s 145 1.698288 6 C s 390 1.676725 16 H s Vector 335 Occ=0.000000D+00 E= 4.240174D+00 MO Center= 6.0D-01, 1.0D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.174776 6 C s 118 -8.013061 5 C s 172 -6.217569 7 C s 226 5.070802 9 C s 334 -4.760651 13 C s 91 4.395820 4 C s 146 -3.422358 6 C px 174 3.251905 7 C py 120 -3.029215 5 C py 228 -2.946280 9 C py Vector 336 Occ=0.000000D+00 E= 4.266163D+00 MO Center= 6.3D-01, 2.8D-01, 3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.622958 4 C s 149 -3.352470 6 C s 145 2.591925 6 C s 336 2.410561 13 C py 390 -1.982760 16 H s 162 1.851302 6 C d 2 93 1.746503 4 C py 92 -1.520781 4 C px 257 -1.449892 10 N s 185 -1.388377 7 C d -2 Vector 337 Occ=0.000000D+00 E= 4.285153D+00 MO Center= -7.8D-01, 8.6D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.221252 6 C s 95 6.077549 4 C s 118 -3.303956 5 C s 91 2.970735 4 C s 226 2.626474 9 C s 421 -2.437919 19 H s 334 -2.280174 13 C s 177 2.198474 7 C px 178 -1.726016 7 C py 173 1.591315 7 C px Vector 338 Occ=0.000000D+00 E= 4.305339D+00 MO Center= 1.2D+00, -4.0D-01, 1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.002760 7 C s 118 4.331796 5 C s 95 -3.381029 4 C s 119 -3.176175 5 C px 149 3.115464 6 C s 91 -2.833059 4 C s 92 -2.750885 4 C px 226 -2.635077 9 C s 145 -2.362920 6 C s 147 -2.015230 6 C py Vector 339 Occ=0.000000D+00 E= 4.332977D+00 MO Center= 9.0D-01, -1.3D-01, 6.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.218547 4 C s 173 -4.530025 7 C px 226 -4.407726 9 C s 147 4.212530 6 C py 145 4.119571 6 C s 119 3.401328 5 C px 118 -3.151374 5 C s 174 2.679384 7 C py 336 2.323987 13 C py 172 -1.972452 7 C s Vector 340 Occ=0.000000D+00 E= 4.365655D+00 MO Center= -6.2D-01, -1.1D-01, 7.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.200320 13 C py 91 5.528369 4 C s 93 4.560872 4 C py 95 -4.229515 4 C s 149 3.528978 6 C s 227 3.485963 9 C px 335 -3.112854 13 C px 92 -2.342350 4 C px 41 2.254570 2 N s 120 -2.153014 5 C py Vector 341 Occ=0.000000D+00 E= 4.414811D+00 MO Center= 1.3D+00, 2.5D-01, 4.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -5.703558 7 C px 118 5.631613 5 C s 147 5.057771 6 C py 226 -4.864388 9 C s 227 -4.586165 9 C px 145 -4.059330 6 C s 172 3.768885 7 C s 119 3.414809 5 C px 120 3.114302 5 C py 93 -2.881130 4 C py Vector 342 Occ=0.000000D+00 E= 4.487061D+00 MO Center= 9.9D-02, -3.2D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.935176 4 C px 336 -2.337367 13 C py 119 2.296035 5 C px 173 -2.012866 7 C px 177 -1.863251 7 C px 258 -1.750837 10 N px 185 1.628625 7 C d -2 239 1.562000 9 C d -2 311 1.558816 12 O s 93 -1.509728 4 C py Vector 343 Occ=0.000000D+00 E= 4.516886D+00 MO Center= -1.0D-01, -2.5D-02, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.673851 13 C s 145 -2.911470 6 C s 119 2.625851 5 C px 95 -2.239833 4 C s 284 2.219208 11 O s 149 2.172807 6 C s 185 -2.074897 7 C d -2 14 -1.941168 1 O s 93 -1.903237 4 C py 42 1.747415 2 N px Vector 344 Occ=0.000000D+00 E= 4.559814D+00 MO Center= -3.6D-02, -3.0D-01, -1.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.435510 6 C s 95 1.913651 4 C s 149 -1.913616 6 C s 390 -1.908992 16 H s 231 1.814651 9 C px 336 1.810286 13 C py 14 1.479928 1 O s 42 -1.477486 2 N px 334 -1.399724 13 C s 150 1.354458 6 C px Vector 345 Occ=0.000000D+00 E= 4.629441D+00 MO Center= 7.6D-01, -8.5D-01, 1.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.844192 5 C s 95 5.075513 4 C s 149 -5.043637 6 C s 91 -4.351768 4 C s 145 -4.338516 6 C s 380 -3.744229 15 H s 131 -2.471809 5 C d -2 174 -2.309278 7 C py 178 -2.106158 7 C py 135 -1.886027 5 C d 2 Vector 346 Occ=0.000000D+00 E= 4.756289D+00 MO Center= -5.8D-01, 1.6D-01, 6.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.856804 9 C s 253 -3.978446 10 N s 91 -3.650886 4 C s 37 2.888376 2 N s 95 2.507337 4 C s 149 -2.144735 6 C s 172 -1.614377 7 C s 255 1.306837 10 N py 224 1.287957 9 C py 89 1.251441 4 C py Vector 347 Occ=0.000000D+00 E= 4.763783D+00 MO Center= 3.3D-01, -3.9D-01, 9.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.793824 9 C s 91 3.917516 4 C s 149 2.977120 6 C s 95 -2.961360 4 C s 145 -2.938676 6 C s 253 -2.809283 10 N s 334 -2.806471 13 C s 37 -2.758692 2 N s 150 -2.356435 6 C px 390 2.280478 16 H s Vector 348 Occ=0.000000D+00 E= 4.886624D+00 MO Center= -5.7D-01, 6.8D-01, 2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.862874 9 C s 334 -1.709013 13 C s 91 1.378048 4 C s 253 -1.246010 10 N s 118 -0.976483 5 C s 257 -0.974091 10 N s 145 0.882411 6 C s 173 0.875639 7 C px 337 -0.877525 13 C pz 149 0.845416 6 C s Vector 349 Occ=0.000000D+00 E= 4.894275D+00 MO Center= -6.5D-01, -1.4D+00, -4.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.705529 4 C s 149 -1.617098 6 C s 226 -0.865238 9 C s 172 0.846850 7 C s 48 0.829079 2 N d 1 53 -0.799427 2 N d 1 37 -0.776535 2 N s 91 0.699448 4 C s 178 -0.604255 7 C py 231 0.562260 9 C px Vector 350 Occ=0.000000D+00 E= 4.919898D+00 MO Center= -8.5D-02, -6.8D-01, -4.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.846691 13 C s 145 -3.326205 6 C s 174 -1.821934 7 C py 91 -1.690309 4 C s 228 1.517497 9 C py 227 1.205856 9 C px 226 -1.064315 9 C s 337 1.042321 13 C pz 149 -0.966978 6 C s 150 -0.933983 6 C px Vector 351 Occ=0.000000D+00 E= 4.923618D+00 MO Center= -6.5D-01, 1.8D-01, 9.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.063295 4 C s 149 -2.045724 6 C s 226 1.910555 9 C s 172 -1.876484 7 C s 334 1.279413 13 C s 227 0.947613 9 C px 91 -0.933739 4 C s 37 0.788633 2 N s 253 -0.790226 10 N s 92 0.784272 4 C px Vector 352 Occ=0.000000D+00 E= 4.935767D+00 MO Center= 4.7D-01, -2.7D-01, 1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.214783 6 C s 172 -2.201408 7 C s 226 1.938567 9 C s 124 -1.388789 5 C py 334 -1.370966 13 C s 174 1.335291 7 C py 91 1.316356 4 C s 149 1.308930 6 C s 150 1.260801 6 C px 232 -1.222720 9 C py Vector 353 Occ=0.000000D+00 E= 5.055290D+00 MO Center= 3.6D-01, 1.6D+00, 9.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.870738 4 C s 149 -1.645058 6 C s 311 -1.486164 12 O s 340 1.145288 13 C py 259 1.041927 10 N py 334 0.848351 13 C s 177 0.808390 7 C px 284 0.799527 11 O s 198 0.756992 8 O pz 118 -0.680540 5 C s Vector 354 Occ=0.000000D+00 E= 5.071314D+00 MO Center= -2.2D-01, -1.4D+00, -3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.215195 4 C s 226 1.832004 9 C s 149 -1.822869 6 C s 118 -1.671533 5 C s 336 -1.572768 13 C py 14 -1.276194 1 O s 124 1.170872 5 C py 145 1.070848 6 C s 334 1.030374 13 C s 89 -1.013210 4 C py Vector 355 Occ=0.000000D+00 E= 5.074363D+00 MO Center= -8.8D-02, -2.2D+00, -4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.362588 6 C s 95 2.166761 4 C s 14 1.334667 1 O s 118 1.153311 5 C s 9 1.056804 1 O pz 231 1.010680 9 C px 340 0.996133 13 C py 41 -0.986025 2 N s 311 -0.972408 12 O s 332 0.880940 13 C py Vector 356 Occ=0.000000D+00 E= 5.081060D+00 MO Center= -1.8D-01, 9.0D-01, 6.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.157034 6 C s 95 3.120330 4 C s 178 -1.136322 7 C py 233 1.141015 9 C pz 232 0.818783 9 C py 306 -0.814356 12 O pz 177 0.772952 7 C px 231 0.774004 9 C px 334 -0.765245 13 C s 9 -0.744350 1 O pz Vector 357 Occ=0.000000D+00 E= 5.088465D+00 MO Center= -3.4D-02, 1.5D-01, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.429334 3 O s 149 -1.389868 6 C s 42 1.363073 2 N px 95 1.354548 4 C s 232 1.082230 9 C py 233 1.047205 9 C pz 179 -1.015357 7 C pz 226 0.958451 9 C s 92 0.919571 4 C px 14 -0.905077 1 O s Vector 358 Occ=0.000000D+00 E= 5.094471D+00 MO Center= -8.4D-01, -1.4D+00, -4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.631574 4 C s 226 -1.637676 9 C s 336 1.416272 13 C py 149 -1.388673 6 C s 91 1.229367 4 C s 92 -1.112736 4 C px 63 1.071861 3 O pz 37 -0.907631 2 N s 59 -0.869588 3 O pz 14 -0.834432 1 O s Vector 359 Occ=0.000000D+00 E= 5.101585D+00 MO Center= -7.6D-01, 2.6D-01, 3.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.066157 4 C s 149 -4.977121 6 C s 178 -1.925303 7 C py 68 1.799568 3 O s 177 1.710398 7 C px 232 1.617599 9 C py 41 -1.553048 2 N s 91 1.420693 4 C s 118 -1.386088 5 C s 231 1.219991 9 C px Vector 360 Occ=0.000000D+00 E= 5.116745D+00 MO Center= -1.2D+00, 6.6D-01, 2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.733172 3 O s 42 2.150265 2 N px 14 -1.771990 1 O s 149 -1.441947 6 C s 41 -1.284756 2 N s 95 1.261603 4 C s 336 1.254751 13 C py 43 -1.205086 2 N py 123 1.206873 5 C px 91 1.173046 4 C s Vector 361 Occ=0.000000D+00 E= 5.123988D+00 MO Center= -3.9D-02, 1.8D+00, 8.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.006339 12 O s 149 -2.438081 6 C s 95 2.272567 4 C s 259 -1.916762 10 N py 226 -1.807967 9 C s 260 -1.793457 10 N pz 253 1.681093 10 N s 284 -1.645703 11 O s 233 1.277682 9 C pz 91 1.226019 4 C s Vector 362 Occ=0.000000D+00 E= 5.148692D+00 MO Center= 4.8D-01, -2.0D+00, -3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.080652 6 C s 95 -4.513525 4 C s 14 3.171455 1 O s 43 2.844473 2 N py 123 -1.890153 5 C px 97 -1.821491 4 C py 145 1.749355 6 C s 177 -1.728129 7 C px 232 -1.560254 9 C py 93 1.527255 4 C py Vector 363 Occ=0.000000D+00 E= 5.174443D+00 MO Center= -6.4D-01, -7.7D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.149663 6 C s 95 3.063600 4 C s 41 2.627808 2 N s 68 -2.173964 3 O s 340 1.793641 13 C py 284 1.567519 11 O s 42 -1.556521 2 N px 104 1.406436 4 C d -2 177 1.406078 7 C px 37 -1.347200 2 N s Vector 364 Occ=0.000000D+00 E= 5.194696D+00 MO Center= -4.6D-01, 8.0D-01, 2.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.290057 11 O s 257 -2.645168 10 N s 258 2.339679 10 N px 340 1.804292 13 C py 118 1.509104 5 C s 336 -1.252265 13 C py 162 -1.197357 6 C d 2 93 -1.150419 4 C py 185 1.072536 7 C d -2 145 -1.034387 6 C s Vector 365 Occ=0.000000D+00 E= 5.202525D+00 MO Center= -3.2D-01, 2.0D-01, 6.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.599653 4 C s 149 -3.823013 6 C s 284 3.342387 11 O s 257 -3.103272 10 N s 340 2.793123 13 C py 226 2.492153 9 C s 91 2.447061 4 C s 258 2.273985 10 N px 172 -2.243907 7 C s 118 -2.157416 5 C s Vector 366 Occ=0.000000D+00 E= 5.251971D+00 MO Center= 1.8D-01, -3.3D-01, 3.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 143 2.011302 6 C py 257 1.939746 10 N s 115 1.835059 5 C px 41 -1.733529 2 N s 169 -1.628416 7 C px 88 1.598690 4 C px 223 -1.589057 9 C px 149 -1.444600 6 C s 95 1.337544 4 C s 173 -1.225242 7 C px Vector 367 Occ=0.000000D+00 E= 5.262782D+00 MO Center= -8.5D-01, 2.0D-01, -1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.667359 3 O s 41 2.520918 2 N s 336 -2.118976 13 C py 340 2.109809 13 C py 42 -2.035636 2 N px 91 -1.448628 4 C s 339 1.446569 13 C px 358 -1.240010 14 O px 93 -1.179747 4 C py 412 1.182798 18 H s Vector 368 Occ=0.000000D+00 E= 5.504852D+00 MO Center= -6.1D-01, 5.4D-01, 1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.090666 13 C s 95 2.834836 4 C s 41 -2.351170 2 N s 149 -2.331501 6 C s 257 -2.330063 10 N s 228 1.990120 9 C py 93 -1.739920 4 C py 232 1.670957 9 C py 255 1.584916 10 N py 50 -1.371433 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.528488D+00 MO Center= -8.1D-01, 5.8D-01, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.430089 10 N s 149 -1.851985 6 C s 172 -1.856677 7 C s 311 -1.834112 12 O s 231 1.707444 9 C px 173 1.512601 7 C px 227 1.518186 9 C px 95 1.444086 4 C s 334 -1.422347 13 C s 228 -1.355848 9 C py Vector 370 Occ=0.000000D+00 E= 5.543735D+00 MO Center= -5.6D-01, -4.9D-01, -1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.124782 4 C py 41 2.079607 2 N s 39 1.884410 2 N py 172 1.650239 7 C s 95 1.582041 4 C s 149 -1.586862 6 C s 50 1.488541 2 N d -2 255 1.462551 10 N py 97 1.453963 4 C py 104 -1.344114 4 C d -2 Vector 371 Occ=0.000000D+00 E= 5.578434D+00 MO Center= -8.6D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.674648 9 C s 118 -1.887586 5 C s 334 -1.693072 13 C s 257 -1.659283 10 N s 91 1.587202 4 C s 41 1.522003 2 N s 361 -1.479915 14 O s 341 1.419357 13 C pz 365 1.396743 14 O s 360 -1.364767 14 O pz Vector 372 Occ=0.000000D+00 E= 5.605497D+00 MO Center= -5.3D-01, -9.3D-01, -2.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.154034 13 C s 54 2.187270 2 N d 2 108 1.886818 4 C d 2 14 -1.836893 1 O s 311 -1.684945 12 O s 104 1.508565 4 C d -2 257 1.515187 10 N s 226 1.418283 9 C s 68 1.353783 3 O s 335 1.276670 13 C px Vector 373 Occ=0.000000D+00 E= 5.712973D+00 MO Center= 1.7D+00, 1.5D+00, 1.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.150510 4 C s 149 -3.827023 6 C s 199 -3.789332 8 O s 257 -3.199106 10 N s 232 2.674558 9 C py 178 -2.033021 7 C py 172 1.920381 7 C s 334 -1.926893 13 C s 91 1.764044 4 C s 174 1.664811 7 C py Vector 374 Occ=0.000000D+00 E= 6.048136D+00 MO Center= -8.4D-01, -5.3D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.057892 4 C s 95 -3.092041 4 C s 149 2.737802 6 C s 336 2.434920 13 C py 37 -1.937382 2 N s 420 -1.600516 19 H s 257 1.481075 10 N s 253 -1.388739 10 N s 334 -1.386338 13 C s 340 -1.370399 13 C py Vector 375 Occ=0.000000D+00 E= 6.068584D+00 MO Center= -7.5D-01, 1.0D+00, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.273231 9 C s 334 -2.547203 13 C s 336 -2.475995 13 C py 253 -2.461960 10 N s 41 2.421426 2 N s 95 -2.366495 4 C s 257 2.142223 10 N s 149 2.026986 6 C s 280 2.031226 11 O s 227 -1.863384 9 C px Vector 376 Occ=0.000000D+00 E= 6.099441D+00 MO Center= -8.5D-01, -8.7D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.000676 4 C s 37 2.870207 2 N s 149 -2.866931 6 C s 41 -2.473621 2 N s 91 -2.284630 4 C s 253 -2.210801 10 N s 64 -1.905941 3 O s 226 1.914925 9 C s 10 -1.811261 1 O s 257 1.671139 10 N s Vector 377 Occ=0.000000D+00 E= 6.230774D+00 MO Center= 2.0D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.651964 6 C s 95 2.436457 4 C s 196 -1.989572 8 O px 185 -1.829277 7 C d -2 162 1.617812 6 C d 2 390 -1.524367 16 H s 227 -1.306728 9 C px 177 1.262093 7 C px 172 1.249490 7 C s 170 -1.147013 7 C py Vector 378 Occ=0.000000D+00 E= 6.356240D+00 MO Center= -7.6D-01, 1.8D+00, 6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.186021 12 O s 280 -2.596709 11 O s 311 -2.449110 12 O s 227 2.044211 9 C px 284 1.826051 11 O s 334 1.632313 13 C s 172 -1.611308 7 C s 254 -1.555820 10 N px 258 1.481551 10 N px 250 -1.468243 10 N px Vector 379 Occ=0.000000D+00 E= 6.370339D+00 MO Center= -9.4D-01, -2.1D+00, -6.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.096643 3 O s 334 3.068881 13 C s 10 2.901069 1 O s 118 -2.198768 5 C s 38 -2.042742 2 N px 92 2.031343 4 C px 14 -1.939808 1 O s 68 1.914379 3 O s 34 -1.824202 2 N px 93 -1.554803 4 C py Vector 380 Occ=0.000000D+00 E= 6.781982D+00 MO Center= -4.0D-01, -3.4D+00, -8.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.859733 1 O d 1 20 -0.433482 1 O d 0 26 -0.422015 1 O d 1 41 -0.403051 2 N s 73 0.375038 3 O d -1 19 -0.316405 1 O d -1 91 0.285843 4 C s 337 0.264211 13 C pz 149 -0.252894 6 C s 365 0.232194 14 O s Vector 381 Occ=0.000000D+00 E= 6.793400D+00 MO Center= -2.8D-01, 2.9D+00, 1.4D+00, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.854862 13 C s 318 -0.706322 12 O d 1 257 -0.659495 10 N s 319 -0.606971 12 O d 2 149 0.564738 6 C s 228 0.538624 9 C py 254 -0.428198 10 N px 95 -0.423124 4 C s 316 -0.405656 12 O d -1 315 -0.348392 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.811305D+00 MO Center= -1.6D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.564221 6 C s 95 -1.235261 4 C s 73 -0.992265 3 O d -1 92 0.685833 4 C px 231 -0.674680 9 C px 336 -0.677692 13 C py 226 0.622746 9 C s 257 -0.581841 10 N s 178 0.578051 7 C py 118 -0.559881 5 C s Vector 383 Occ=0.000000D+00 E= 6.847388D+00 MO Center= -1.5D+00, 2.1D+00, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.816575 6 C s 340 -0.813185 13 C py 95 -0.736113 4 C s 290 0.633044 11 O d 0 336 -0.618417 13 C py 289 0.525866 11 O d -1 365 -0.519722 14 O s 421 0.496672 19 H s 118 -0.479248 5 C s 97 0.475869 4 C py Vector 384 Occ=0.000000D+00 E= 6.872470D+00 MO Center= -1.0D+00, -2.0D+00, -6.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.317627 13 C s 41 1.280231 2 N s 93 0.989678 4 C py 118 0.922164 5 C s 257 0.713429 10 N s 336 0.703519 13 C py 226 -0.653081 9 C s 380 -0.644458 15 H s 74 0.576228 3 O d 0 232 -0.566761 9 C py Vector 385 Occ=0.000000D+00 E= 6.879336D+00 MO Center= -1.3D-01, 2.0D+00, 1.1D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.840801 7 C s 257 1.306455 10 N s 227 -1.141893 9 C px 280 1.069465 11 O s 254 0.937549 10 N px 229 -0.930713 9 C pz 336 -0.919667 13 C py 228 -0.857196 9 C py 226 -0.847992 9 C s 334 -0.761561 13 C s Vector 386 Occ=0.000000D+00 E= 6.905057D+00 MO Center= -9.1D-01, -2.4D+00, -7.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.455745 5 C s 227 -1.595876 9 C px 172 1.546443 7 C s 145 -1.479375 6 C s 10 -1.335099 1 O s 334 -1.304266 13 C s 38 1.294260 2 N px 64 1.269372 3 O s 91 -1.228559 4 C s 336 -1.152394 13 C py Vector 387 Occ=0.000000D+00 E= 6.920343D+00 MO Center= 2.0D+00, 1.8D+00, 1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.836010 8 O d 1 208 0.594229 8 O d -1 215 -0.522125 8 O d 1 211 0.432462 8 O d 2 311 0.404590 12 O s 213 -0.365299 8 O d -1 172 0.337547 7 C s 118 0.335615 5 C s 226 -0.299622 9 C s 91 -0.276877 4 C s Vector 388 Occ=0.000000D+00 E= 6.938778D+00 MO Center= -1.5D+00, 1.9D+00, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.994744 13 C py 226 -2.044143 9 C s 93 1.921984 4 C py 172 1.368640 7 C s 92 -1.292171 4 C px 91 1.273208 4 C s 118 1.163196 5 C s 307 -1.165845 12 O s 335 -1.016951 13 C px 284 -0.938633 11 O s Vector 389 Occ=0.000000D+00 E= 6.969139D+00 MO Center= -8.8D-01, -9.3D-01, -2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.736080 9 C s 336 -0.641698 13 C py 19 0.617903 1 O d -1 337 -0.539199 13 C pz 75 0.525287 3 O d 1 91 -0.475497 4 C s 24 -0.434174 1 O d -1 93 -0.431644 4 C py 361 -0.401368 14 O s 80 -0.376114 3 O d 1 Vector 390 Occ=0.000000D+00 E= 6.971427D+00 MO Center= -8.2D-01, 4.4D-01, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.814419 4 C s 149 -0.814420 6 C s 172 -0.652370 7 C s 226 0.568835 9 C s 227 0.471560 9 C px 75 -0.454458 3 O d 1 19 -0.441448 1 O d -1 291 0.429399 11 O d 1 292 0.369427 11 O d 2 317 -0.366075 12 O d 0 Vector 391 Occ=0.000000D+00 E= 6.985309D+00 MO Center= 1.6D+00, 1.7D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.197963 4 C s 149 -1.196918 6 C s 118 -0.847994 5 C s 209 0.706370 8 O d 0 172 -0.702520 7 C s 208 0.580386 8 O d -1 334 0.571813 13 C s 232 0.541876 9 C py 214 -0.475900 8 O d 0 335 0.460265 13 C px Vector 392 Occ=0.000000D+00 E= 7.005476D+00 MO Center= -8.2D-01, 4.4D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -1.014618 9 C s 172 0.950319 7 C s 317 0.591058 12 O d 0 227 -0.586331 9 C px 173 -0.501855 7 C px 75 -0.443351 3 O d 1 336 0.444946 13 C py 334 -0.432019 13 C s 290 -0.429523 11 O d 0 322 -0.413418 12 O d 0 Vector 393 Occ=0.000000D+00 E= 7.010699D+00 MO Center= -1.0D+00, -9.9D-01, -5.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.201948 5 C s 92 -1.048124 4 C px 95 -0.928038 4 C s 149 0.838029 6 C s 334 -0.788441 13 C s 119 -0.750188 5 C px 93 0.676978 4 C py 227 0.646634 9 C px 232 -0.647681 9 C py 75 -0.607733 3 O d 1 Vector 394 Occ=0.000000D+00 E= 7.027818D+00 MO Center= -9.9D-01, 7.5D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.423651 13 C s 92 1.781537 4 C px 172 -1.590379 7 C s 118 -1.580034 5 C s 149 -1.418026 6 C s 227 1.377575 9 C px 95 1.336802 4 C s 337 0.947780 13 C pz 119 0.895845 5 C px 93 -0.854614 4 C py Vector 395 Occ=0.000000D+00 E= 7.087197D+00 MO Center= -1.0D+00, 2.3D-01, -2.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.812021 9 C px 39 -0.576809 2 N py 38 0.570333 2 N px 254 -0.568733 10 N px 256 -0.565220 10 N pz 255 -0.512811 10 N py 72 -0.506373 3 O d -2 307 0.504098 12 O s 92 -0.479435 4 C px 10 -0.435260 1 O s Vector 396 Occ=0.000000D+00 E= 7.106847D+00 MO Center= -1.0D+00, -3.2D-01, -2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.121224 5 C s 172 0.932052 7 C s 145 -0.920935 6 C s 91 -0.758346 4 C s 68 -0.714124 3 O s 284 -0.607868 11 O s 72 0.594682 3 O d -2 38 -0.572250 2 N px 226 -0.573448 9 C s 95 -0.565715 4 C s Vector 397 Occ=0.000000D+00 E= 7.144126D+00 MO Center= -5.5D-01, -6.0D-01, -1.2D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.080516 7 C s 226 -2.035431 9 C s 336 1.983940 13 C py 257 1.160217 10 N s 118 1.130152 5 C s 93 1.116084 4 C py 228 1.083053 9 C py 92 -1.021883 4 C px 38 0.940366 2 N px 335 0.931914 13 C px Vector 398 Occ=0.000000D+00 E= 7.179224D+00 MO Center= 5.1D-01, 1.6D+00, 4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.703837 7 C s 199 -2.191791 8 O s 145 -2.090545 6 C s 149 1.818680 6 C s 95 -1.266765 4 C s 201 1.156342 8 O py 203 -1.028779 8 O s 178 1.023237 7 C py 228 0.994097 9 C py 257 -0.980971 10 N s Vector 399 Occ=0.000000D+00 E= 7.195949D+00 MO Center= 5.6D-01, 1.4D+00, 2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.894598 7 C s 199 -2.706377 8 O s 226 -2.265138 9 C s 145 -1.863019 6 C s 203 -1.578231 8 O s 365 1.430632 14 O s 201 1.412756 8 O py 361 1.260083 14 O s 118 1.193554 5 C s 257 1.194537 10 N s Vector 400 Occ=0.000000D+00 E= 7.227297D+00 MO Center= -8.2D-01, -6.2D-01, -6.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.863054 4 C s 41 -2.132281 2 N s 95 2.079936 4 C s 149 -1.974107 6 C s 172 -1.820761 7 C s 253 -1.704304 10 N s 37 -1.684578 2 N s 39 -1.529082 2 N py 199 1.526862 8 O s 336 1.241461 13 C py Vector 401 Occ=0.000000D+00 E= 7.242216D+00 MO Center= -9.7D-01, 2.6D-01, -1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.314257 9 C s 91 -2.021136 4 C s 361 1.907118 14 O s 334 -1.815718 13 C s 336 -1.789798 13 C py 257 -1.722661 10 N s 365 1.638324 14 O s 149 -1.216316 6 C s 253 -1.150122 10 N s 232 1.056635 9 C py Vector 402 Occ=0.000000D+00 E= 7.264046D+00 MO Center= -1.2D+00, 5.3D-01, -9.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.580647 10 N s 226 2.460594 9 C s 257 -2.413939 10 N s 91 -2.216114 4 C s 284 2.197527 11 O s 336 -2.027697 13 C py 41 1.902266 2 N s 227 -1.576587 9 C px 68 -1.537621 3 O s 149 1.509761 6 C s Vector 403 Occ=0.000000D+00 E= 7.301417D+00 MO Center= 2.0D-01, 2.4D+00, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.420514 10 N s 311 -3.391129 12 O s 307 -2.389785 12 O s 255 1.483867 10 N py 258 1.489783 10 N px 284 1.438662 11 O s 260 1.278217 10 N pz 309 1.255745 12 O py 334 -1.179301 13 C s 310 1.160290 12 O pz Vector 404 Occ=0.000000D+00 E= 7.311663D+00 MO Center= -7.9D-01, -2.8D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.466077 2 N s 10 -2.277671 1 O s 14 -1.999487 1 O s 149 1.956667 6 C s 95 -1.839725 4 C s 91 -1.762549 4 C s 64 -1.644433 3 O s 12 -1.464573 1 O py 65 -1.164544 3 O px 119 -1.117006 5 C px Vector 405 Occ=0.000000D+00 E= 7.335048D+00 MO Center= -1.4D+00, -6.2D-01, -5.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.086901 1 O s 68 -3.057722 3 O s 38 -2.331532 2 N px 92 2.341258 4 C px 42 -2.165238 2 N px 284 2.069057 11 O s 253 -1.940356 10 N s 64 -1.882530 3 O s 39 1.765349 2 N py 280 1.746643 11 O s Vector 406 Occ=0.000000D+00 E= 7.352608D+00 MO Center= -1.1D+00, 3.3D-01, -1.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.309793 7 C s 68 3.078435 3 O s 334 -2.918045 13 C s 14 -2.805798 1 O s 284 2.716978 11 O s 118 2.697961 5 C s 311 -2.698910 12 O s 254 2.416679 10 N px 92 -2.393501 4 C px 38 2.355722 2 N px Vector 407 Occ=0.000000D+00 E= 7.379030D+00 MO Center= 1.4D+00, 1.7D+00, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.207574 10 N s 95 1.957731 4 C s 149 -1.774078 6 C s 14 1.575621 1 O s 189 -1.520988 7 C d 2 200 1.130607 8 O px 174 1.110900 7 C py 228 -1.087748 9 C py 93 -1.047837 4 C py 340 1.048386 13 C py Vector 408 Occ=0.000000D+00 E= 7.530824D+00 MO Center= 2.0D+00, 1.8D+00, 1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.509622 4 C s 149 -2.388119 6 C s 145 2.372579 6 C s 200 2.335567 8 O px 174 2.323937 7 C py 400 -2.270554 17 H s 334 -1.896676 13 C s 203 -1.650014 8 O s 177 1.513834 7 C px 253 1.414334 10 N s Vector 409 Occ=0.000000D+00 E= 7.566537D+00 MO Center= -7.6D-01, 4.3D-01, -1.7D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.213855 14 O s 420 2.120869 19 H s 334 -1.627046 13 C s 363 -1.556117 14 O py 340 -1.271203 13 C py 232 1.198062 9 C py 362 1.066783 14 O px 364 0.973019 14 O pz 231 0.962787 9 C px 376 0.926165 14 O d 0 Vector 410 Occ=0.000000D+00 E= 2.384661D+01 MO Center= 9.9D-01, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.874631 4 C s 149 -1.541273 6 C s 334 -1.082463 13 C s 110 1.073359 5 C s 137 1.064784 6 C s 109 -0.982878 5 C s 136 -0.976314 6 C s 83 0.970967 4 C s 82 -0.888827 4 C s 164 0.885560 7 C s Vector 411 Occ=0.000000D+00 E= 2.407294D+01 MO Center= -1.6D-01, -1.6D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.904501 13 C s 326 1.669541 13 C s 325 -1.514230 13 C s 95 1.025454 4 C s 149 -1.016128 6 C s 83 -0.987449 4 C s 93 -0.957477 4 C py 82 0.896652 4 C s 218 -0.892003 9 C s 217 0.809793 9 C s Vector 412 Occ=0.000000D+00 E= 2.415394D+01 MO Center= 7.2D-01, 9.0D-02, 2.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.373769 7 C s 163 -1.239096 7 C s 218 1.186868 9 C s 83 -1.129076 4 C s 217 -1.072408 9 C s 82 1.020855 4 C s 95 0.759180 4 C s 168 -0.741767 7 C s 257 -0.741891 10 N s 222 -0.690814 9 C s Vector 413 Occ=0.000000D+00 E= 2.417229D+01 MO Center= 9.9D-01, 3.6D-01, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.445564 7 C s 163 -1.304894 7 C s 218 -1.194845 9 C s 217 1.080923 9 C s 137 -0.965485 6 C s 136 0.875023 6 C s 83 0.793516 4 C s 82 -0.717456 4 C s 227 -0.641968 9 C px 168 -0.632709 7 C s Vector 414 Occ=0.000000D+00 E= 2.420906D+01 MO Center= 1.4D+00, -1.1D+00, 5.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.722161 5 C s 109 -1.556852 5 C s 137 -1.215814 6 C s 136 1.100267 6 C s 149 0.835068 6 C s 114 -0.757833 5 C s 83 -0.717490 4 C s 95 -0.704377 4 C s 82 0.649129 4 C s 120 0.623076 5 C py Vector 415 Occ=0.000000D+00 E= 2.440112D+01 MO Center= 3.5D-01, -2.3D-01, -2.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.404622 13 C s 325 -1.256419 13 C s 149 1.194210 6 C s 95 -1.139582 4 C s 137 -0.985393 6 C s 118 -0.910927 5 C s 136 0.882911 6 C s 218 0.874110 9 C s 83 0.857830 4 C s 330 -0.802091 13 C s Vector 416 Occ=0.000000D+00 E= 3.569118D+01 MO Center= -6.6D-01, 3.5D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.805124 10 N s 244 1.685897 10 N s 29 -1.430778 2 N s 28 1.336431 2 N s 149 0.903584 6 C s 95 -0.804102 4 C s 257 -0.799824 10 N s 227 -0.652428 9 C px 226 0.540853 9 C s 228 0.524904 9 C py Vector 417 Occ=0.000000D+00 E= 3.571031D+01 MO Center= -6.8D-01, -7.1D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.806094 2 N s 28 1.686038 2 N s 245 1.431956 10 N s 244 -1.336614 10 N s 41 -0.909736 2 N s 118 0.738401 5 C s 93 -0.729880 4 C py 257 0.709119 10 N s 228 -0.635794 9 C py 227 0.566361 9 C px Vector 418 Occ=0.000000D+00 E= 5.009407D+01 MO Center= -1.1D+00, 3.4D-01, -6.4D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.632930 10 N s 41 1.348941 2 N s 272 1.328079 11 O s 271 -1.272036 11 O s 299 1.146888 12 O s 56 1.117174 3 O s 298 -1.098488 12 O s 55 -1.070040 3 O s 2 0.947668 1 O s 1 -0.907782 1 O s Vector 419 Occ=0.000000D+00 E= 5.010831D+01 MO Center= -9.2D-01, -7.4D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.541483 2 N s 257 -1.356147 10 N s 2 1.326641 1 O s 1 -1.270364 1 O s 56 1.238311 3 O s 55 -1.185659 3 O s 299 -1.095935 12 O s 298 1.049322 12 O s 272 -0.990844 11 O s 271 0.948711 11 O s Vector 420 Occ=0.000000D+00 E= 5.014793D+01 MO Center= 1.6D+00, 1.8D+00, 9.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.123862 8 O s 190 2.030038 8 O s 199 -0.969726 8 O s 173 0.732726 7 C px 118 -0.703359 5 C s 174 0.702559 7 C py 145 0.683191 6 C s 272 -0.601816 11 O s 353 0.586413 14 O s 271 0.575672 11 O s Vector 421 Occ=0.000000D+00 E= 5.019175D+01 MO Center= -7.2D-01, 5.2D-01, -1.5D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.204408 14 O s 352 2.107130 14 O s 361 -0.937182 14 O s 272 -0.553203 11 O s 271 0.528618 11 O s 191 -0.515665 8 O s 190 0.492371 8 O s 334 0.452322 13 C s 337 -0.425538 13 C pz 145 0.408448 6 C s Vector 422 Occ=0.000000D+00 E= 5.021450D+01 MO Center= -9.5D-01, -8.0D-01, -2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.354337 3 O s 55 -1.293486 3 O s 2 -1.239212 1 O s 1 1.183652 1 O s 299 0.994190 12 O s 272 -0.977166 11 O s 298 -0.949513 12 O s 271 0.933257 11 O s 64 0.576923 3 O s 14 0.552245 1 O s Vector 423 Occ=0.000000D+00 E= 5.022192D+01 MO Center= -5.6D-01, 4.2D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.321196 12 O s 298 1.261612 12 O s 2 -1.093622 1 O s 272 1.074954 11 O s 1 1.044419 1 O s 271 -1.026474 11 O s 56 0.952719 3 O s 55 -0.909758 3 O s 334 -0.882866 13 C s 191 -0.727406 8 O s center of mass -------------- x = -0.04556143 y = 0.00440835 z = -0.00171245 moments of inertia (a.u.) ------------------ 3490.786589944227 -189.886577559591 -441.310129103574 -189.886577559591 1802.569534029712 -877.987059604747 -441.310129103574 -877.987059604747 4102.687708755228 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 3.540805 1.770403 1.770403 -0.000000 1 0 1 0 0.306795 0.153398 0.153398 -0.000000 1 0 0 1 1.028168 0.514084 0.514084 0.000000 2 2 0 0 -57.364505 -354.714035 -354.714035 652.063565 2 1 1 0 -2.922985 -46.379304 -46.379304 89.835624 2 1 0 1 0.877567 -117.248418 -117.248418 235.374403 2 0 2 0 -100.332484 -782.869674 -782.869674 1465.406864 2 0 1 1 -13.960015 -226.599880 -226.599880 439.239744 2 0 0 2 -68.366734 -187.639461 -187.639461 306.912188 Task times cpu: 162.0s wall: 168.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-167578.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 52 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.189903868546335 Task times cpu: 0.5s wall: 1.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-167578.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 53 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.235166433553325 Task times cpu: 0.5s wall: 0.8s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 153400 49735784 maximum total K-bytes 154 49736 maximum total M-bytes 1 50 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, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, 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: 163.2s wall: 175.9s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME